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Full Potential Local Orbital Minimum Basis Bandstructure Scheme

1. Door Braap soara E ee es ae Be ek ee A ek Appendix A Summary of Changes A E PAO mia g d aa aa e bin Index Table of Contents Index 86 86 86 86 87 87 89 93 93 94 95 97 97 99 101 103 103 105 115 115 118 121 VI Table of Contents Index Contents VII List of Tables 3 1 4 1 4 2 4 3 4 4 4 5 Band weights les sos iai ale ee ee ARE OR Oe Ee 24 Module output prefixes s nse kadina ad iaia 33 Mapping spherial harmonics to functions o o s s e ace a a h aa a nie aa 34 Axes hotkeys oo corro AA a EEE ee AG 38 Boundary Display cell hotkeys os coria w o 0000 eee eee eee 38 Optical TuMehOS lolis aoe oe wk ek a we ee ad ee A add 91 Table of Contents Index VIII Table of Contents Index Nomenclature stdout the unix standard output file channel stderr the unix standard error file channel stdin the unix standard input file channel BZ Brillouin zone CPA coherent crystal approximation DFT density functional theory FSM fixed spin moment GGA generalized gradient approximation LO local orbital PID the unix process ID VCA virtual crystal approximation xc exchange and correlation L DOS local projected density of states L S DA U local spin density approximation U functional L S DA local spin density approximation v Confining potential vyst Effective crystall potential Table of Contents Index IX Table of Contents Index Chap
2. usage basename 0 echo wrong options exit break esac done Table of Contents Index 5 5 Example 107 security questions if x RUN_IT x1 then echo Shall I run the jobs y n read YN The next test is a little trick to circumvent problems with empty variable We first form the concatenation x YN which has the value of YN prefixed with a single x Then we compare it with the teststring y in our case prefixed by x So if YN y than also x YN xy Disturbing if x YN xy then echo abort exit else echo Will run jobs now fi else echo Shall I re create the input y n read YN if x YN xy then echo abort exit else echo Will re create input now fi fi HHPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHRHHHHHHHHH loop over the running parameter in our case the lattice constant for xx in 6 50 7 00 7 50 8 00 8 50 do make sure we are in the root directory of our data directory tree cd ROOT create the directory name as described above example a0 6 00 Table of Contents Index 108 Chapter 5 Automation scripting pipe mode dir prefix xx check if input creation or job running shall take place if x RUN_IT x0 then input creation branch if the directory does not yet exist create one if d dir then mkdir dir echo directory dir created copy the essential files from the inital
3. View commands The view is the area spanned by the frame of the graph It is defined in relative coordinates with respect to the paper A view of width 1 and x origin 0 would produce a graph frame spanning the whole breadth of the paper In the following graphdesc can be left out if previously a graph was referenced with gint or other references e graphdesc view exp exp exp exp set x origin width y origin and height of the view x y 0 0 is the upper left corner and x y 1 1 the lower right corner exp must evaluate to a scalar e graphdesc view frame onloff switch frame of view on or off e graphdesc view frame rim linestylecommands use linestylecommands for the rim of the view frame graphdesc view frame fill fillstylecommands use fillstylecommands for the view frame filling The current settings can be loaded from the insert menu in the script editor Top Legend box commands The legend box belongs to a particular graph The following com mands refer to the current graph They can also be prefixed with a graphdesc or follow after with gint to set the current graph as indicated in graphcommands e legend onjoff switch legend box on or off e legend font fontstylecommands use fontstylecommands for text in legendbox e legend line spacing exp set spacing between legend box entries lines exp must evaluate to a scalar e legend symbol marker spacing exp set spacing between symbol and text
4. full relat We equally could use the hotkey off course Let us select it again f Now we leave the select box and go back to the main menu x continue Please observe that the parentheses indicating the hotkey F ull relativistic in this case are not visible in search mode interactive or not 11 The last key sequence in the pipe mode must be q and must be called being in the main menu So you need to virtually navigate back to the main menu This is to assure proper cleanup 5 3 How to set up automation There is one pecularity Suppose you created a series of input files and converged all related calculations Now you want to change some settings for instance increase the number of k points since it turned out that you had to few of them You could do this with a minimal script which only changes the number of subdivisions in k space Later you recognize that you need to change other settings Again you could do it with a minimal script The main drawback of this approach is that you loose control over the changes which have been done Another point is that after a change of certain symmetry parameters some input data are reset to default values For these reasons it is advisible to set up the pipe file s always such that the input files are completely determined by the content of the pipe file If FEDIT is called within a directory containing input files it offers the content of these files for ed
5. We just run the jobs sequentially on a single machine and redirect stdout to file out and stderr to dev null In this way there will be no dangling output and the job could run savely in background which is not done in our example here Furthermore we use the yes file mechanism to avoid a crash due to repeated inital polarization spin split The y below enforces fplo to continue in such situation H without a repeated split and does nothing otherwise See manual echo y gt yes cat yes FPLO 2 gt dev null gt out Table of Contents Index 5 5 Example 113 END example change back to where we started cd ROOT fi end of xx loop done if x RUN_IT x1 then grepfplo p a0 m EE tee e fi After the input creation run we should have a directory structure like SC a0 6 00 a0 6 50 a0 7 00 a0 7 50 a0 8 00 a0 8 50 script where every directory contains the same setup except for the lattice constant We may now perform converged calculations option r in all directories If we want to change say the number of k points we edit this number in the pipe section above re run that script to change the input and re converge the calculations option r To test the script copy the directory Scripting_example including the subdirectory SC to an appropriate place change into the copy and edi
6. f out Same as above but for directories called M grepfplo m EE p f out Extract last total energy from file out in current directory Equivalent to grepfplo m EE or grepfplo grepfplo m EE p f out a Extract total energies for all iteration steps from current directory The resulting table has columns iteration step total energy Equivalent to grepfplo a grepfplo m EE p f out a x grepfplo m EE p f out a xm Extract total energies for all iteration steps from current directory and send them to xfbp x or xmgrace xm Table of Contents Index 32 Chapter 4 Programs This is equivalent to grepfplo a x or grepfplo a xm SS total gross spin no options it iteration progress fit force iteration progress time term SSat timing of one cycle termination of process total gross spin of atom Options site number Examples grepfplo m SSat 13 p M f out N_net N_gros S_net S_gros individual population numbers Lzat Bfsm Options site number orbital number orbital number is the number of the orbital in the order as printed in the population analysis If orbital number is out of range the total site population number is printed For the N_gros cases there is one more number than for N_net and S_ which is the number of excess electrons of the site the orbital moment of an atom Options site number Example grepfplo m Lzat 12 p U the auxilla
7. provements l After all FPLO like any other code solves the problem approximately although rather accurate Table of Contents Index 2 2 Downgrading 13 2 2 Downgrading Sometimes it is nessecary to downgrad files to an older version number mostly to undo erro neous upgrading of files belonging to a series of calculations which is intended to be completed with the older FPLO version However sometimes one may whish to recalulate something with an older version for comparison although this should be a very rare case for the normal user Downgrading means that some information gets lost Thus you should consider to save a backup copy of the files before you downgrade Have in mind that some calculation modes are not available in older versions of FPLO Downgrading of calculations using such modes makes no sense Downgrading is a bit more complicated than upgrading There is a perl script in the distribu tion which handles the complicated restructuring 1 Execute fdowngrad pl at the command line and answer a few questions As a result the input files are downgraded The old files are copied to a backup directory called fdowngrad_backup n where n is a number which is increased on every call to the script 2 Next call the older version of FEDIT belonging to the downgrad version to regularize the files Go to the symmetry submenu and use update NEVER SKIP THIS POINT Attention Downgrading from version gt 9 07 to ve
8. 16 18 fpiotest 1 10 11 Table of Contents Index 122 Index fplo 9 grepfplo 10 30 114 xfbp 9 10 15 18 19 23 24 54 73 86 89 91 93 114 xfplo 9 11 16 18 23 24 37 51 54 115 120 unfolding 18 23 45 Table of Contents Index
9. Imagine a metallic pollished object in this case the spot will be very focused while for a more diffuse surface the spot is smeared This is why shininess produces a smaller spot for larger values 4 4 20 Printing Currently printing is possible to jpg and bmp files only The scene is printed by piecing together several enlarged shots of parts of the total scene In this way you get a higher pixel density than depicted on screen E g a magnification factor of 4 will glue together 16 pieces resulting in a 4 times higher pixel density then on screen Together with antialiasing this gives high quality pictures Table of Contents Index 48 Chapter 4 Programs A XFPLO 9 02 Print Structure 2 Y 4 x se an os Magnification Factor 16 Quality 100 ry While printing it may happen that the intermidiate enlarged shots are displayed on screen This is ugly but not a bug Printing can be interupted using the stop button close to the progress bar in the status bar 4 4 21 Preferences 4 4 21 1 Graphics Resolution Each display has different graphic capabilities This might effect performence especially while moving the scene Several options are implemented to ease the pain Low resolution Atoms and bonds can be drawn with less polygonal resolution Wireframe Some graphics are faster with wireframes No antialiasing Anitaliasing when allowed will remove some of the pixelation effects It is however more expensive With a
10. Many controls show tool tips when the mouse hovers over them for a short time The help screens try to tell you what s important However some basis knowledge about the correspond ing topic is assumed The xfplo tool kit is under constant development and hence not always complete or consistent Table of Contents Index 38 Chapter 4 Programs 4 4 2 Trouble shooting If you use the program remotly via ssh login and the central widget is not displaying anything no white screen try export LIBGL_ALWAYS_INDIRECT yes an the command line before running the program 4 4 3 Hotkeys In the main window several hotkeys are defiend Mac users Ctrl is the Apple key on Mac OS Alt keys do not have an equivalent on Mac Especially there are no hotkeys to select menu entries or controls in dialogs That s Mac OS s restriction On Linux all these hotkeys are working Axes Boundaries Display cells Table 4 3 Axes hotkeys Action Key Show axes popup a toggle cartesian a x toggle conentional a c toggle primitive a p Hotkeys Table 4 4 Boundary Display cell hotkeys Action Key Show boundary popup b toggle main boundary b b toggle conentional b c toggle primitive b p Hotkeys 4 4 4 The 3D View Tool buttons are used in the GUI They have a main part which acts like a button and a little down arrow part which acts like a combobox When choosing from the combobox menu the corresponding action will be executed and the cor
11. e The density contributions of site site The L 0 part is multiplied with v4rr So it integrates to the electron number belonging to the respective site e The local multipole neutral Hartree potential contributions of site site Be aware that the local contributions have no physical meaning only the sum of all has one These files are supplied for debugging purpose fedit fedithelp Communication files between the executables FPLO BANDPLOT DIRAC and FEDIT These files are created on every run of the executables In the initialization se quence of the FEDIT run they are deleted and the appropriate executable is called to recreate them In this way it is assured that FEDIT allways reads the correct information grid_dens These files are created by the new grid output module and are explained in the grid output sub menu Table of Contents Index 26 Chapter 3 Files plasmon This file contains the main axis and energies of the plasmon tensor voronoi Obsolete since version 6 00 Created in the initialization phase at the beginning of the FPLO run Contains the voronoi cell geometry If build voronoi is true voronoi is created and used If build voronoi is false one may specify voronoi file as an alternative file to read from This serves for cell merging However cell merging is not expected to be needed in versions later than 3 00 symanalysis Discontinued since version 6 00 Created
12. e hook mouseclick left command as string set the command in command as string to be hooked onto the left mouse click In the moment only left mouse click is implemented When hooking is active the current world point at clicking is written into the file currentpoint command as string can stretch over multiple lines to allow for several commands Example hook mouseclick left with gi gri0 si on Table of Contents Index 4 5 Plotting program XFBP 79 si length 2 x 0 cursor x x 1 cursor x y 0 world ymin y 1 world ymax line color Oxff0000 This will draw a vertical red line at the mouse position when clicked Top Cursor reference If hook commands are active the world coordinates pointed to by the mouse cursor can be references e cursor x y reference the world coorinate under the mouse cursor Example hook mouseclick left world xmin cursor x world ymin cursor y Note the newline within the string Top Assignments Definitions One can in a limited way define variables scalars and vectors e identifier exp define a variable name identifier and assign it exp Note that length cannot be an identifier name Example N 100 m mesh 0 1 12 3 N e setdesc x y exp1 exp2 this assigns the exp2 to a value x exp1 or y exp1 in the current or specified set Note that the square brackets are for real It is a vector element reference The vector assignment is explained here Ex
13. w it is used for optics see Sec 89 In CPA calculations there is no bandstructure plot option Instead the Bloch spectral density may be calculated Table of Contents Index 3 3 File class 2 23 coeff If coeff output is switched on in the FEDIT bandstructure submenu this file is cre ated and contains the wave function coefficients C of the reduced valence problem HC SCE This file is usually very large It can however be used in conjuntion with XFPLO bw to create hand tailored band weights Attention The full wave function Y PC is constructed from this information C and from the core and valence orbitals P and core valence overlap Sew which are not contained in coeff error Created and updated while FPLO is running It contains a summary of warnings and error messages The update mechanism does not work on some platforms Thus at the moment it is best practice to check the FPLO output since all messages are duplicated to standard output A lot of messages contain the number of the iteration step where they occured Normally only the messages of the last iteration step before convergence are relevant run contains the hostname and the PID of the last run of FPLO If it is still running this information may be used to kill the job Caution Killing FPLO may cause loss of the dens file and therefore loss of the calculation result in case that FPLO is just writing the file dens when it is
14. 2 1 2 would be the box s center When being in a line edit Ctrl A select all Ctrl C copy selection Tab jump to next line edit Ctrl V paste selection Real numbers can be rationals one can enter 3 8 instead of 0 375 4 4 8 Bond Dialog Hotkeys Ctrl41 Ctrl 4 Expand the bond tree view to the according level In the Bonds Poly tree view Right Left Expand collapse the current item Space un check the current item or open the Bond Poly dialog Any edit key when on a root item open the Bond Poly dialog double click when on root item open the Bond Poly dialog on other items expand collapse the item Enter commit the data and update the scene Ctrl A select allover Ctrl Shift click change current selection only the root items selection actually matters In the BondGroups table view Cursor keys move around Ins Ctrl I will insert a new row below the current Del Ctrl D will delete the current row Table of Contents Index 42 Chapter 4 Programs Ctrl Up Ctrl Dwon move column Space on checkbox toggle on color button open color dialog on Name column start editing Any key F2 on name column start editing When clicking on an atom in the 3D view the corresponding atom gets selected in the current BondGroup table in an open Bond Dialog If you have multiple groups in the table check the other groups if you search for the settings of that atom If more than one root item is selecte
15. 4 4 28 New input files some changes of old input files into fedit menues Sec 3 Band unfolding Sec 4 4 16 Molecular Individual band weights Sec 4 4 25 Optics Sec 4 7 Output of energy and band resovled real space densities wave functions for plotting See FEDIT GRID OUTPUT submenu Z invariant for topological insulators with inversion centers This can be found in an FEDIT submenu Reduced exchange field LxSDA GGAx This can be found in the FEDIT menu Fixed spin moment works now in full relativistic mode Note that this is not as stable as in non full relativistic settings due to the fact that spin is not a good quantum number in full relativistic mode which requires an iterative scheme for full relativistic FSM The charging has enhanced options Now one can use Virtual Crystal Approxima tion VCA molecular ionicities for molecules and a jellium model for 3D solids The old files atcharge and mol_charge have been removed and placed into an FEDIT submenu Data of these files are transfered to in on version update The production of bravais ps and primitive ps is discontinued due to the avail ability of XFPLO Table of Contents Index 116 Appendix 16 17 18 2009 2008 TT FF WwW N 2007 QO a FF WwW N The file coeff has been turned into the switch Output coeff file in the FEDIT bandstructure submenu Full relativiste LSDA U but still very bad convergence Note tha
16. CALC_DOS is set or if Bandstructure plot in the bandplot menu is true unless the option NO_DOS is set It contains the total density of states dos total 1 contains the projection of the total density of states E g the d DOS is the sum of all d orbital contributions of all atoms to the total DOS See comments inside the files to see which angular momentum is contained in the file The numbers in the file suffix are just counters dos sort contains the sort projected DOS This is the sum of all DOS contributions of all sites belonging to the same Wyckoff position sort dos sort nl contains the sort and nl projected DOS This is the sum of all nl DOS contri butions of all sites belonging to the same Wyckoff position See comments lines starting with in the file idos These are like the dos files but with the integrated DOS Integrated DOS is only created when the option Plot IDOS in the bandplot menu is set i ldos site nl These files are created for all sites given in the bandplot menu entry Local DOS sites this entry is a space separated list of site numbers see page 21 for older input versions and contain the site and 1 m resolved DOS The file numbers nl are running indices the real nlm numbers are written in comment lines inside the files In full relativistic mode also lju projected files get produced imeps This file contains the inter band part of the optical function Ime
17. Start from position 000 and reasonable direction spot lights the default direction 00 1 points into the screen 5 Directional lights with too negative z are most likely not much visible 6 Try small changes of all parameters to understand the effects and the light helpers 7 Note that the bright spots get reflected by the surface in an angle and hence appear at some angle between the light direction and the eye Don t get confused by the direction the light helper points to being different from the spot position on the object 4 4 25 Molecular individual band weights The default method to created an orbital projected bandstructure fatbands band weights is to switch on band weights in FEDIT The more flexible way is to use the band weight editor mode of XFPLO On a fresh start use XFPLO bw or with an existing file XFPLO bwdef to edit the desired band weights There are help screens in the program Table of Contents Index 52 Chapter 4 Programs One can use this interface to request single weights for selected atoms which would help to reduce the file size of the usually big file bweights One can also create molecular orbital projectors which are linear combinations of atomic or bitals with certain coefficients which determine the bonding character and symmetry of the molecular orbital 4 4 26 Structure viewer Structures can be loaded via XFPLO in XFPLO XFPLO sym Xstr Fresh start in structure mode
18. XFPLO str Structures can be manipulated in the symmetry dialog From there one can export synm which will also give the option to update in The whole picture not just the structure can be saved into xstr 4 4 27 Fermi surface viewer A fresh start in fermi surface mode is XFPLO fs One can save all settings but not the band data to big in xef which can be loaded via XFPLO xef One can also define the path through the Brillouin zone for band structure plots in the Fermi surface mode To achieve this first you need at least a in use FEDIT or the symmetry dialog in the structure viewer to create this Then open XFPLO fs Now switch off the Fermi surface display via the Fermi surface button and switch on the high symmetry points Fig 4 1 Open a dialog Menu plot gt high symmetry points Switch on user defined Load default if you want Select a point in the list Click on the pick button Table of Contents Index 4 4 Graphical interface XFPLO 53 select current click on a green point in the Brillouin zone hit enter or press accept You must have changed a point Use pick button to create a new point Use F2 in the list to edit or just start typing Export to or import from in if needed Figure 4 1 Fermi surface and sym points buttons 4 4 28 Density mapper This is not well tested and was implemented on special request of some user An existing calculation call it A with a den
19. band only loss function FOPTICS i imeps_60 os 60_inter nointra Beware of the correct placement of inter and intra Compare the three Table of Contents Index 4 7 Optics data FOPTICS 93 XFBP loss_60 loss_60_intra loss_60_inter You must see something like Figure 4 4 Compound X YZ 120 F 100 F En 80 L Q s 2 60 Y gt 40 F 20 0 L i i 0 0 5 0 10 0 15 0 20 0 X axis label Figure 4 4 Total intra band and inter band loss function for Al This example is also discussed by the Wien2k implementation Finally you can have a look at all the other functions Note that the intra band part of e diverges at w 0 4 7 1 Optical functions 4 7 1 1 General The immediate function is the optical dielectric function without momentum transfer w gintra band w a ginter band w where the intra band expression must be approximated via a Drude model and the interband part is the expensive thing the optics module is all about is connected to the optical con ductivity via eae ia id which makes a measure of the imaginary part of e 1 Reo w qn me w Table of Contents Index 94 Chapter 4 Programs mi qu Recta The Loss function is defined as 4 7 1 2 Intra band Drude The intraband contribution is approximated by 4 1 which gives with a root at wo ae T2 and wir I Mtra P men w w w whic
20. calculation which is assumed to be in the directory SC cp SC sym SC dens dir echo files copied else echo directory dir exists allready fi change into the directory of paramter xx cd dir Now create the pipe file content with the help of a here script For the sake of book keeping we will save the pipe info into a file One could equally pipe directly into fedit The next command is the here script lt lt EOF whose stdout is redirected gt into the file pipe Every thing which comes between the lt lt EOF line and the line below starting with EOF will go into pipe The main advantage of this approach is that we may use shell variable replacement interpolation to put the information of the running variable HH H HH HF F xx at the proper position cat lt lt EOF gt pipe CHECA HP AE AE PEE EHH HH EE EE EE PE AEREA RARA A HA this is the beginning of the pipe file Table of Contents Index 5 5 Example 109 go to symmetry menu 0 0 title c A1 a0 variation enter spacegroup select box s select space group 02250 leave selectbox x structure type ota crystal c leave select box x lenth units Cue bohr radii b leave select box x lattice constants Here we put our running variable We enter as first lattice constant the value which is in xx then we use the fedit syntax to repeat the value 1 xx
21. click at atoms in the scene to load the data of another atom This discards all previously made non commited changes to this dialog 4 4 10 Find atoms Dialog 4 4 11 Fermi energy and bands Here we select the bands which have to be plotted Table of Contents Index 4 4 Graphical interface XFPLO 43 4 4 12 Brillouin zones High symmetry points The dialog allows to select the high symmetry points You can set the point names colors font size and label depth You can also pick points in the scene Note that all cells shown in the scene will provide pickable points Beside points you can insert jumps which allows to backfold a path which goes straight through more than one first BZ into the first BZ A jump will consist usually of three point Let s say there is a path TX S which forms a straight line where IX is in the first BZ and XS in the adjacent BZ There is an equivalent line segment X S in the first BZ with another X point which is equivalent to the first X point The path now reads TX Jump X S In the bandplot this is translated into TXS In other words the segment XX is cut out and the band structure will look as if you go through the two BZ This is most usefull for showing all high symmetry points in a single first BZ picture The break in the plus button menu is not yet working in FPLO so it is useless 4 4 12 1 monoclinic lattices In monoclinic lattices the choice of the a and c axis monoclinic b
22. columnar data In general each file is read into its own group Spin polarized band structures create two groups if there are two spin directions not full relativistic cwd make directory of following file current directory in the application I do not know what this was for oi open in observe mode to monitor calculation progress especially usefull for an on machine FPLO run a specify a parameter name value pair e g a p1 filenamel1 This can be used in generic command files where the parameter p1 will be available in the script and contain filenamel 4 5 7 1 File type flags For more details on the data files see Sec Data file types xny xny data xynw xnyw data xynz xynz gridded data band band structure data bandweight band weights data Table of Contents Index 4 6 Occupation matrix manipulator DMATEDIT 87 akb1 Bloch Spectral Density data p a parameter file containing scripting commands 4 5 8 Data file types xny Data sets are read assuming that an empty line starts a new data block In each multi column block the first column is x and the other columns are y resulting in as Neolumn 1 sets for each data block in the file All sets end up in a new group xynw The first column of each block is x The second is y and the following columns are weights xynz Experimental First comes a block of x values each line one Then comes a similar block of y values Fin
23. compiler after a registration procedure for academic use you can get a unsupported non commercial version from http www intel com support performancetools fortran linux this link might have changed ds For the graphical software comming with FPLO you need to install the qt libraries including development libraries You need Qt version gt 4 6 but lt 5 in the moment Ports to Qt5 will happen once qt5 is becomming the standard There are some useful add ons to FPLO 14 00 45 To use them you might need perl5 Interpreter for developing the code and some auxillary tools Table of Contents Index 1 1 Installation procedures 3 To unpack the source tree you need tar and gzip To use the installation scripts make is required On HPUX we recommend to use gmake gnu make instead of HP s own make for a detailed explanation see http www ifw dresden de FPLO faq htm II Get the source TODO To get the source follow the instructions at http www ifw dresden de FPLO conditions htm After signing the license conditions and transfering the license fee you will get the source of FPLO 14 00 45 as MIME attachment FPLO14 00 45 tar gz another file ftreeinst sh and this README by email Save these 3 files to disk and move them to your install directory Let s say you want to install FPLO in your home directory Hence do mv FPLO14 00 45 tar gz ftreeinst sh README HOME Change into your install directory in our example
24. datatype They may contain identifier and things like world xmin Example Also look at saved xfp files setdesc weightlabel s reference int set the weight label reference of the current set to int This refers to a particular weight labeldefinitions defined elswhere Sets with the same reference are treated as having the same set of weights This allows to manipulate the weights settings of all these sets to gether especially when grouped The number of weights and dimensions of x y of all these sets must be the same Set attribute commands Set attributes can be applied to groups or sets The last group set descriptor or with command will decide which object s attributes are defined You can also prefix each command or at least the first of a series of such commands with an explicit group set descriptor on off switch the current group set on or off toggle toggle the current group set For hook commands line linestylecommands use linestylecommands for the current group set symbol symbolstylecommands use symbolstylecommands for the current group set Table of Contents Index 4 5 Plotting program XFBP 73 Top legend string parameter set the legend string for the current group set showin legend onjoff decide if this group set is shown in the legend box interpolationdepth int set the interpolation depth for grid density plots Experimental max cutoff exp set the cutoff for densi
25. e e ioe gig we Gee Bie ke Adi Gog a Op OR At 4 4 62 Wyckoff positions 22 4446 Pee au daa vw ee ey Table of Contents Index Ul VII IX 11 12 12 13 15 15 16 22 27 28 IV 4 5 Contents wae Beundary Daloa aria oe ee ee be a ed Stee aoe Boas 40 AS Bond Diallo ss sec a a AAA e ELE 41 AAO Bond Poly Dialogs sa ss kee ee desir AAA EG as 42 4 4 00 Bind atomes Dialog ui a ee oe BO AA ee ae ors BAR 42 4411 Fermi energy and bands iris ios Dee ee Rae ee 8 42 4 4 12 Brillouin zones High symmetry points 2008 43 44 121 monoclinic lattices sioe ee correos OO eae Re HS 43 AA TS Mesh Dial lt ia doi oe GO ee RA ee ee ae 43 4414 Fat band edo 000 0 ome be ee ee BO I Ea a ee a a 44 4 4 15 Band Weight Contrib Dialog s scs Ses a eee 45 LAS Unfold Batok so aa e RE EER ee ee Ee ok k 45 DAN ASIATICAS ek wR Rt da Rk A ere RE Heke eres de Gs 46 AMAT ARCS ed ye Be ee eR OR eee ele SS 46 AALT Display Geller ssis eae o rc Hea BR RL ae ee es 46 44 18 Fog Dialog corsa a A A A ERs OS SOR A BG BO 46 4419 Atom properties a ens a Ge Pe ee ee Oe Pe a a a 47 ALADO Printing e a e Re ARM E Se wee Dae eS 47 44 21 Preferences oia a aoa a ER ee ee e E 48 LA DI Graphics e e e syaa dao de ee a ee eS 48 LATTA Extsr al a a r AS 48 MARIS OPD oe da a e OK Brae ra Gee ld 49 414 22 Manage executables x i soos 44 2 bbe BRR ds de d 49 ADS TREMOR e 00 o a a a an rias 49 LADA LTD e ot oh Gale o ARA AA A SUS
26. e legend symbol marker width exp set width of symbol before the text e legend frame onjoff switch frame on or off Table of Contents Index 4 5 Plotting program XFBP 61 legend frame rim linestylecommands use linestylecommands for the rim legend frame border spacing exp set spacing between rim border and content symbols text legend frame fill fillstylecommands use fillstylecommands for the frame legend position ezp exp set legend position relative to the view frame y 0 is on the top The position refers to the point of the legend box given as origin see below legend origin exp exp define the point of the legend box which is considered its origin the position command places this point The current settings can be loaded from the insert menu in the script editor Top Graph commands Graph commands will manipulate graphs A graph is a single view frame plot with axes which can contain several groups sets Graphs have irregular tick mark settings and can contain shapes lines ellipses Graphs can be scaled graphdesc on off toggle switch graph on or off or toggle on off for hook commands Example g2 on new graph create a new graph More control is achieved via switching a particular graph on or off graphdesc tertborcommands use tertborcommands for the current specified graph Example gl subtitle on subtitle some subtitle subtitle font color Oxff graphdesc legendboxc
27. extract the basdef used in the output file under consideration unfold Unfolding is explained in a separate document unfolddoc pdf Create the input by hand or use the unfold editor of the structure mode of XFPLO Sec 4 4 16 addwei Add band weights Used by FADDWEI See 4 3 bwdef Molecular individual band weigths can be defined via this file Sec 4 4 25 The advantage is that the resulting bweights file can be much smaller if the user only needs a few fatbands Furthermore molecular patterns help elucidate bonding behaviour Call XFPLO bw or XFPLO bwdef to edit the file This file can be specified in the FEDIT bandplot menu after which FPLO will use the bandweight definitions from this file instead of the default when creating fatbands densmap Map density files from one structure onto another structure See Sec 4 4 28 xstr Saved by XFPLO It contains all settings needed to replicate the structure lighting fog polyhedra and so forth See Sec 4 4 26 This has nothing to do with the structure used by FPLO xef Saved by XFPLO It contains all settings needed to replicate the Fermi surface plot See Sec 4 4 27 xfp Saved by XFBP It contains all settings needed to replicate the plot created by this program See Sec 4 5 Table of Contents Index 3 2 File class cmd Saved by XFBP It contains a user written script used by this program This enables automation See Sec 4 5 coeff Obsolete sin
28. for an added characteristic of beging confined to a cone going out of the position into the direction specified in the dialog The cone opening is controled by a cutoff angle which must be in the intervall 0 90 It defines the half angle of the cone opening Outside the cone there will be no light Additionally the light is dimed from the center axis of the cone towards higher angles via the exponent Warnings 1 Do not use too much diffuse specular color Often good light settings have quite gray diffuse colors and more white ish specular colors The reason is that all lights together should not overexpose the scene Ambient color is best used from the global ambient settings at the top of the dialog 2 Too bright settings small exponent and cutoffs opening angles give ripple effects on approximated surfaces So use wider spot lights with larger exponents and correct with constant attenuation 3 Dont underestimate the power of the constant attenuation in connection with posi tional spot lights Going below the default value 1 can give results in combination with the ripple avoidance discussed above Strategy In order to achieve good lighting the following tips are helpfull 1 Use the default 2 There are light helpers which can be switched on which are not perfect but help orient 3 Use perspective viewing for better orientation when setting up lights 4 Switch off all lights but one in order to get somewhere
29. from plasmon without having to type enter for all questions asked Play with it to get the idea FoPTICcs will use the Kramers Kronig transformation to calculate Ree from Ime Then the intra band part Eq 4 1 is determined for which the plasmon tensor is constructed from the principal axis Z and the user specified paramters T and wf Finally c US enter is calculated and the optical functions are derived form it and written into separate files Note that the two parts can be switched off via the options nointer and nointra Currently there are the following optical functions see Sec 4 7 1 function file name Ree w re_eps spin1 _spin2 Ime w im _eps spin1 spin2 Reo w re sigmal _spin1 _spin2 Lij w loss _spin1 _spin2 Table 4 5 Optical functions These files contain comments for user orientation and they can most conveniently be displayed with XFBP Note that only the non zero tensor elements are written A symmetry analysis of the inter band part is used to determine these tensor elements In this it is assumed that the intra band part must have the same symmetry The options i and os are usefull if several different settings e g k points are used and the file imeps was renamed into e g imeps_12_12_6 and imeps_42_42_12 for the different runs by the user Then FOPTICS i imeps_12_12_6 os 12_12_6 reads imeps_12_12_6 and produces re_eps_spin1_12 12 6 and so on Example Al We mak
30. gamma gammal gamma2 gamman omega omegal omega2 omegan skip nskip nointer nointra ni fplooutput_imag_part_interband_eps normally imeps omega the plasmon frequencies for the intraband contributions in eV gamma the broadening life time for the intraband contributions in eV nskip take only every nskip data point nointer only take the intraband contributions nointra only take the interband contributions ni not interactively take values from plasmon and from gamma and omega but do not ask for not explicitly specified values There are 3 gamma values for each principal axis one There are 3 omega values along the principal axes for each spin direction and for the total spin sum This is so since the principal axes need no coincide for spin up spin down and the spin sum In non spin polarized cases ony spini is used and equals the spin sum This program reads inter band output from FPLO imeps and calculates some optical functions The user can define plasmon frequencies and broadenings to include the intra band contributions The program also reads the file plasmon to extract the calculated plasmon energies and the principal axes of the plasmon tensor The user can overwrite the plasmon energies by interactive input or by the option omega The output functions are re_eps real part of epsilon im_eps imaginary part of epsilon re_sigma real part of the optical conductivity in
31. in interactive mode This is done by search string data This will look for the first occurence of the search string in the current form and if this 1The comma also works in interactive mode Table of Contents Index 100 Chapter 5 Automation scripting pipe mode markes an editable control it is activated and data is used as the control s new data Multiple edit controls selected by search are mapped onto search string datal data2 dataN Note As in the previous point the replaces the lt ENTER gt key used in interactive mode As in interactive mode the parentheses enclosing the hotkeys on the FEDIT screens are ignored in search mode Example the screen entry Conver G ence condit is searched for as convergence condit 9 An edit control which is a toggle in interactive mode is not toggling in pipe mode So if such data shall be edited in pipe mode one needs to set the value explictely This assures a defined state of the input after completion a Old logical values may be t or Now the values are no longer differently represented on screen compared to options and can be set by t f or b binary values take there values as they are written on screen in interactive mode Example spin sorts may be 1 or 2 c Options marked as selected by X on screen are selected or deselected with the values or in pipe
32. jitter of 4 for example the scene is drawn 4 times at every redraw request moving You can switch it of during moving See Antialiasing for more control Inaccurate transparency Transparency requires sorting of the polygons which is slow With inaccurate transparecny this sorting is switched off while moving Antialiasing Anitaliasing removes the pixalation effects by jittering the scene which basically redraws the scene by superposing several single paints with sub pixel offsets Jitter gives the number of redraws For printing only uses antialiasing only when printing the scene and not on the display This gives faster graphics on screen You can find a compromise using the resolution option No antialiasing 4 4 21 2 External For some tools external editing is possible Give the editor and check the run in terminal box if needed e g for vi Table of Contents Index 4 4 Graphical interface XFPLO 49 4 4 21 3 OpenGL The OpenGL settings found here were at least one times critical on some platform Vertex arrays Vertex arrays are unlimited per OpenGL definition Some platforms however have limits which on top of all this are not queryable Hence the only way out is to not use vertex arrays on such platforms mostly old graphics cards or software emulators You will find this out if the Fermi surface is not plotet completely when using more k points 4 4 22 Manage executables The fplo executables are
33. mechanism to create the pipe input on the fly This script works with bash at least For other shells part of the syntax may be different Consult your man pages We assume that the script is exectuted in a directory where there is an inital calculation sub directory called SC containing a converged calculation of the same compound fcc Al HHEEHHHHHHHHEEEHEEHHEEE HAE HORROR HAE HEEHHHEE HAE FERRER HEHEHE HORARIA HEHE Always use fully qualified names to assure proper program version Store the exec names in variables so we do not need to scan the script to replace the version later on FEDIT fedit14 00 45 x86_64 FPLO fp1014 00 45 x86_64 Table of Contents Index 106 Chapter 5 Automation scripting pipe mode Give all directories a name prefixed with the name of the parameter which is running followed by the parameter itself prefix a0 Remember the current directory Be aware of the back quote syntax on some unix systems you need a different construct to cast the output of a command pwd here to a string ROOT pwd HEHHHHHHEHHEEHHEEHEE HEHE HEHEHE HAE HHEE HEHEHE HRHREEHRHAEHHRE EHH RARA AA some functions usage echo usage 1 r hl elp HEHHHHHHEHHEEHHEE HEA AEHHEEHEEE HAE HHEEHHEEH HEE HRHRE RHEE RHEE HEHEHE AEE Check the command line flags RUN_IT 0 while do case 1 in r RUN_IT 1 shift 1 continue h usage basename 0 exit
34. mode Example To select the option NO_SYMMETRYTEST in the options submenu we may use the search tool NO_ SYMMETRYTEST or to deselect it use NO_ SYMMETRYTEST The search string must be choosen to be unique in the way that it really selects what you want It is best used only in options menus and in select boxes It is strongly discouraged to activate options the things marked with X via the related hotkey since these hotkeys are created automatically by FEDIT and thus may change if the version changes The search utility is designed exactly for the purpose of changing options In select boxes the hotkeys will not change However the search utility gives better readable pipe files 2In fact there is a list of all possible options FEDIT takes this list and creates hotkeys for all of them If the order of options in this list changes between different FPLO versions the mapping of hotkeys to options will naturally change as well The authors try to avoid a change of the options order However there are thinkable cases when this will be nessecary Table of Contents Index 9 3 How to set up automation 101 10 The alternative choices in a select box are selected by a single hotkey command as in we assume we are in the main menu here we enter the relativistic select box hotkey r in the main menu r we select the full relativistic mode by searching for full relat which is unige in this select box
35. not running some linked libraries not found just run FPLO by hand on command line and see what happens Be aware of the fact that FEDIT will automatically try to execute the FPLO executable using the fully qualified name with the version release and architecture suffix like fplo14 00 45 x8664 It will not use the generic name fplo Q How can I save memory 1 The number of occupied bands can be specified in the FEDIT main menu Read the help screens for this variable This does not work for CPA Table of Contents Index FA 119 2 For large compounds the number of k points in the Brillouin zone may be reduced Convergence with the number of k points has always to be testet I want to make an antiferromagnetic calculation You will need two spin sorts and have to set the initial polarization to t Then there is a submenu press lt SPACE gt i which allows to set the value of the inital spinsplit Choose the same absolute value with opposite sign for the atoms which are antiferromagnetically ordered Set zero for atoms which by symmetry must have zero moment To assure zero total moment you may use the FSM method with a total spin moment of zero Note that in the current implementation equivalent atoms with opposite magnetic mo ments have to be put on different Wyckoff positions This is one of the rare occasions where the code does not make full use of symmetry I want to plot the real space density or
36. patterns defined in this dialog To edit molecular band weights there is a helpful feature if a structure view of the corresponding in file is open the atoms and absolute positions of a molecular orbital projector can be selected from the structure view via mouse click see Band Weight Contrib Dialog Caveat If you define let s say a molecular pattern consisting of two p orbitals sitting at two sites you have to define the relative phases factor in the contrib dialog in order to get bonding anti bonding orbitals If you draw a little sketch it is clear that the equal phase pattern 1 1 must be the anti bonding state However if the two radial functions belong to different main quantum numbers the radial functions can have inverted signs since the sign of the radial part is defined by the behavior close to the nucleus and the additional nodes change the sign in the valence region Hence then the anti phase 1 1 gives the antibonding pattern Hotkeys in weight tree view F2 Enter Space Double Click open editor DEL delete item Ctrl Up Ctrl Down move item Table of Contents Index 4 4 Graphical interface XFPLO 45 4 4 15 Band Weight Contrib Dialog Edit the contribution of a single atom to the band weight definitions If it is a molecular orbital only the name can be edited Otherwise more information needs to be defined If it is a single atom weight definition the position is determined automatically If it is a contrib
37. put files like in sym which do not contain color radius information The button Save and Apply saves the settings and applies the current theme to the current Wyckoff posi tions and sites Note that the current all theme s is remembered persistently in the file HOME xfplo atomprops ini In the symmetry menu the color radii for each Wyckoff position can be Set individually Ad ditionally there is the set Default button which can be used to set the color radii of all Wyckoff positions to the current theme s values If the file in is loaded the current theme combobox theme is used to define the atom properties The properties are saved if the file xstr is saved So there are two sets of values 1 in xstr 2 in the themes The xstr settings supersede the theme settings on loading unles new atoms are created Editing in the table there is the radius type To edit it either type F2 or simply the letters cimvc The radius field is updated and can be edited All radii are remembered such that one can easily switch them Radii are given in Angstroem Note that the displayed atom radii are half of the actiual radii The Bond Dialog contains a scale factor which scales all atoms uniformly Specular color the spot light color combines with the specular color of an objetc to create a highlighted spot Shine the smaller the shine value the more diffuse the spot will be Maximum value is 128
38. relativistic symmetries is provided in the file bweightslms The full relativistic basis has quantum numbers lju while the non relativistic basis has Imo a is spin up or down In not full relativistic mode the spin is encoded by having spin up and spin down bands This means that for non spin polarized calculations only one set of bands weights is needed In full relativistic mode spin is not a good quantum number hence a projection into lmo space is approximate Furthermore the spin is no longer distinguishing bands Instead spin becomes a weight itself which means that the orbitals are now carrying an explicit spin label For non spin polarized full relativistic calculations the resulting fatbands are written for both spin directions for the reason that in systems without inversion symmetry there can be spin polarization of individual eigen functions even though the sum over all eigen functions always produces a non polarized density The weights are normalized such that the sum of the weights of all orbitals at a certain point of the bandstructure add up to one In full relativistic mode with Imo projection they add up to one summing over the spins which are now part of the orbitals If there is an inversion Table of Contents Index 34 Chapter 4 Programs center and a non spin polarized calculation Kramers degeneracy will lead to every band being doubly degenerate In this case the spin up an spin down weights will be equal A pure b
39. set axis angles a 90 setup Wyckoff positions number is one in our case n 1 Now give list of ALL Wyckoff positions 1 Al 00 NOW CALL UPDATE NEVER FORGET THIS 0 0 leave symmetry menu x back in main menu This was the symmetry setup and now we follow our advise to create the default in input by using the REBUILD action Table of Contents Index 110 Chapter 5 Automation scripting pipe mode The space before the e opens the alternative menu bar e now we have the default input and are still in the main menu Let us set the number of k points to a non default value k 16 Let us set the xc potential version now first enter select box v select via search Perdew Wang 92 leave select box go back to main menu x Let us set the relativistic mode r Select by search please note that the parentheses indicating the hotkey are not considered in search mode Have a look at the select box interactively Iscalar relativistic leave select box x Let us set some options enter options menu Good habit is to select all options explicitly This includes the options which are selected by default here an example for deselecting PLOT_BASIS here an example for selecting NO_SYMMETRYTEST leave menu x Let us select spin 1 explicitly Table of Contents Index 5 5 Example 111 s 1 Let us switch
40. special textboxes the commands tertbordesc on off switch textbox on or off tertbordesc string parameter set the content of textbox to string or parameter The string can contain formating Example title N _0 x 0 7 8 iFe n will produce NZ textboxdesc font fontstylecommands use fontstylecommands for textbox Example title font color Oxff00ff Table of Contents Index 4 5 Plotting program XFBP 65 tertbordesc frame on off switch this textbox s frame on or off textboxdesc frame rim linestylecommands use linestylecommands for the frame rim of textbox textboxdesc frame fill fillstylecommands use fillstylecommands for the filling of textbox s frame textboxdesc frame border spacing exp define the space between the frame rim and the text tertbordesc coordinatesystem view world Set the coordinate system for the text position tertbordesc position exp exp set the position of the textbox This referes to the specified coordinate system See origin below textboxdesc origin exp exp The textbox has an origin which is positioned accoding to the position command textboxdesc angle exp set the rotation angle of the textbox tertbordesc restriction x x y y exp restrict the movement of this textbox to the positive negative x y axis and shift it in this direction by the amount exp Example title restriction Y 0 03 textboxdesc restriction none define that ther
41. the home directory cd HOME Now we can start the installation procedure Starting with FPLO 3 we prepared our installation scripts for parallel installation of several FPLO versions including subversions side by side Therefor all FPLO versions are located in a directory FPLO in subdirectories FPLO lt Version gt In the directories FPLO FPLO lt Version gt you can view the source code change the code and compile it The binaries are installed into FPLO bin as fplo lt version gt fedit lt version gt and so on To create the necessary directory tree you have to start the installation with sh ftreeinst sh If you don t have a directory called FPLO no problems are expected if there is a directory with this name you are asked to rename it Congratulations The first step of the installation procedure is finished Now you will find a directory FPLO14 00 45 in your FPLO directory Change to this directory Table of Contents Index 4 Chapter 1 Introduction cd FPLO FPLO14 00 45 Here you find a directory install Change to it cd install Now you have to choose the type of installation If you use Linux with gcc and ifort or gfortran with default options go to III Simple Installation on Linux with ifort as F90 Compilers To install xfplo and xfbp please go to cd XFPLO_rel and follow the instructions in the README file And cd XFBP_rel and follow the instructions in the README file For installation of mul
42. to a molecular pattern the absolute position has to be given In order to facilitate this you can use the getAtom or getPosition buttons In order for this to work a structure view of the corresponding compound has to be open Note that there is no cross check weither the structure belongs to the current data or not If a valid coeff exists site and orbital information is taken from this file and put into comboboxes If the orbital information is absent autocompletion in the orbital lineedit is provided Valid orbitals can be all allnlm 3d 3d 1 3d3 2 relativistic and 3d5 2 1 2 relativistic if it is a single atom definition If it is a contrib to a pattern only fully qualified orbitals nlm or nlju are valid The local axis are checked for orthogonality If they are not orthogonal it will be adjusted If they are coplanar an error is issued Important In relativistic mode pseudo non relativistic symmetries nl and nlm can be used In this case the underlying colinear approximation of the full relativistic FPLO im plementation requires that the resulting spin axis points along the quantization axis of the exchange field That means that although this tool allows to select the local quantization axis for harmonics of the pseudo non relativistic orbitals the spin projection always follows the field axis Keep this in mind when interpreting the spin up and spin down LDOS w
43. 50 4 4 25 Molecular individual band weights o o o 51 44 20 Structure Viewer s ees bea ar E A i og 52 4 4 27 Fermi surface Viewers secre a a 52 44 28 Density mapper sss wes ono koa kiok a aa a Ne ee e a a E 53 Plotting programe XPBP co Ga eh a e a a EO ee OS 54 A SSORUPRTER o oo dso toe ee NN 54 A SU a a em A eh ee aie Sede 82 4 5 2 1 Plotting window ee 26604 4h4 46 ce eee ewe as 82 402 2 Seripting window ccoo dd binaka k 83 la liegarihmieplete ios aoe ae oe Sop ko Be ede See a oe do 83 ASA Test fOrmatne sess aba a eR REDE OH A oH 84 Table of Contents Index Contents 4 6 4 1 AD E a a Se Sa i A e S AO BES a eae oles A Ae aS ow a Se Reo ADT Command line options 0 2 6 00064 54 Bese be BE eo AST Piletype flags i sioi esans eao hh E A AAA 40 3 Data tile types lt 4 240 a a A aoe ee ee Occupation matrix manipulator DMATEDIT 000 Optics data POBTIOS aier nias ska aa a a RAE E a eur oeed ia E ATI Optical Functions se srce ok nee ee eee a eu Pe ae a ATLI General gt o soca OR em eaa a ee wee G a 471 2 Intraband Drude s so 6 20 4484 eda gs 4 7 1 3 Intra band and constant interband Eoss e s ecs s aci a s a oara 5 Automation scripting pipe mode A ace ee a es ae Be E a ok ee ee Bee eS ee A a oo NN 5 3 How toset up automation is bea hee hee a PRE RR a ES 54 Advanced features ss coc 4004444488 04 od bend A E OR RG a 5 4 1 Initial polarization inital spin Split
44. 86 to gcc MyF90 MyHost After that you can edit the lines concerning the compilers F90 F9OFLAGS SPECIALF9OFLAGS run MMakefile in FPLO14 00 45 install and compile in FPLO14 00 45 Be careful with the compile options at least you have to switch on ansi behaviour Unfortunately it is impossible to give more hints for choosing appropriate compile options cd FPLO14 00 45 instal1 conf cp cc f 90 OSF1 V5 0 cc MyF90 MyHost vi cc MyF90 MyHost cd sh MMakefile Important Answer the question about F90 Compiler with MyF90 cd make clean make make install 3 Other architecture This is the most difficult case and we can give you only some general hints Choose a configuration file that seems to stem from a similar architecture Table of Contents Index 1 2 Program structure 9 copy it on a file with the known naming conventions than read every line carefully Some are self explanatory for others you will need hints about your operating system Please read FPL014 00 45 install README advanced for more information Feel free to contact us in difficult cases V Miscellaneous You can change the names of the executables to be created in the following files FPLO14 00 45 MODULES Makefile src fplo dirac FPLO14 00 45 BP Makefile src bandplot FPLO14 00 45 FEDIT Makefile src fedit You can change the directory where the executables reside in the following file FPLO14 00 45 install MMakefile change the l
45. FBP 75 e weight factor exp scale all weights by this factor before applying max and min This is somehow super fluous e weight style dots connected individual set the style of the weights dots individual filled circles for each data point connected connect the circles by linear intepolation individual each weight can have its own symbol Top Weightlabel defintions This is special stuff to define tables of weightlabels especially in saved files e weightlabel definition s weightlabels int1 stringlist end weightlabel s weightlabels intn stringlist end weightlabel s define tables of weightlabels with references int1 through intn See weightlabel references stringlist is a list of weight labels strings each on a separate line Top Line style commands Line style commands are used in several other commands e color hexconstant define the color using a hex number which encodes the RGB red green blue color com ponents The constant contains three bytes leading zeros need not be specified the left most is red then green and right most is blue hex color red green blue 0x000000 0x0 black 0 0 0 Ox 0000 red 255 ff 0 0 Ox00ff00 Oxff00 green 0 255 ff 0 Ox0000ff Oxff blue 0 0 255 ff 0x800000 darkred 128 80 0 0 Oxffffff white 255 ff 255 ff 255 ft Table of Contents Index 76 Chapter 4 Programs e width exp set line with e style linestylelint set line style via name or number l
46. Full Potential Local Orbital Minimum Basis Bandstructure Scheme User s Manual by Klaus Koepernik March 11 2014 Contents List of Tables Nomenclature 1 Introduction 1 1 Installation Procedures lt prot aana ALA haw Oa EEE REELS ES Ie IPROSTAMUSTFUCKUMC nc nee Ar dae oi ieee Po See Ga Bl eS eke BR ae ee a l Liput Structure s o seos ha ee wd we ee e a he a Re ad 2 Version control 21 Upgrade so ok kha ad eR Ae Oa Rae AA ES 22 Downgradini 2 i 2 i iw do A 6 Wie a We ew ake RS Gale eee AA 3 Files Ol General Lario ah eae baw Sau UEP eee ee e 3 2 Wilesclass gn be ee ee Sos ee dh we ee a ee ook Oe a a he a A Oo Piletas 2 ca caw aoe es ae hae BE EY Sw SAS Oe OP gA Pile class e praia era qe Pe eee ee E A ee a eo Di aiai ce ud fet oe ENE O 4 Programs AL LSDAAGU ses SoG se O44 ne We we SRE E bub ee ate ce eae 4 2 Gtep data from output GREPFPLO o taa e eod cera Se oR A es AQ GSpeCtnhO daba serle de ots ee bd And GAS eek SE DEAR D MEDD ae Categorized data dc At 4 3 Adding band weights FADDWEI Sia eee eee eee 4 4 Graphical interface XFPLO soid 2 2 2 ea e aoa oe aa a ee AA Introduction rra A dee oe SA ee E ES oh 44 2 Trouble shooume ca a0 we 6 da BE RE ee a AAS JOBS ged Arde ra RE a ee EE A A ds ees AAA The 8D View i4 4 e4 eeu bbb bed ede eee ee rrea A AAS Atomdistances and angles 2 4 2 eee ne ob ee do eee ees 446 Symmetry Dialoge 244 1 pee kt ee ee PEER ea PEER A RE a AAG o s
47. Table of Contents Index 56 Chapter 4 Programs File loading Group commands Print commands Set commands Paper commands Set attribute commands Graph Group Set Weight descriptors Weight commands With command Weight settings World commands Weight label definitions View commands Line style commands Legend box commands Fill style commands Graph commands Font style commands Shape commands Symbol style commands Text box commands Tick mark commands Comments e blah blah Full line comment There are no inline comments File loading Kill commands Copy Move commands Hook commands Cursor reference Assignements Definitions Expressions Derivatives e read filetype string parameter into graphdesc groupdesc into new graph Read file with name string or with its name provided in a parameter into current graph or a specific graph group enforcing data type filetype string parameter is something like myfile dat Band structure data cannot be read into specified groups since they are organized into groups by the programm Examples killall and initialize graph 1 killall read band strcture into current graph graph 1 read band band read two files into graph 2 read xny dos total into g2 read xny dos sort001 into g2 grb Top Print commands Currently there is only one option to print eps files The printed format is not yet fully eps standard but works especially embedded in TAT
48. X e print to string parameter export plot to file named string in eps format Example Table of Contents Index 4 5 Plotting program XFBP 57 print to bands eps e print filename string parameter set the the file name for print commands to string or parameter e print to file export plot in eps format to file The filename must have been defined before Top Paper commands e paper size int int set paper size from width and height integer Example paper size 400 200 e paper size papersizes set paper size from paper size names e g al al0 letter lettersmall legal statement tabloid ledger folio quarto Example paper size a4 paper orientation portrait e paper orientation portrait landscape set orientation Only for predefined paper sizes Top Graph Group Set Weight descriptors Data belong to graphs and are organized in groups and sets graph group set weights have descriptors which are explained here Note that there is the concept of a current graph group set weight The current object is mem orized after a descriptor appeared in the script until another object becomes current by the appearance of another descriptor Hence we can write gl gr2 s1 line color Oxff line width 2 5 line symbol to change the settins of set 1 in group2 in graph 1 e gint graph int g4 is graph 4 Table of Contents Index 58 Chapter 4 Programs e grint group int in the current
49. ady set s1 on alternatively with s1 now the properties line color Oxff0000 symbol style circle convolute s1 0 5 Table of Contents Index 70 Chapter 4 Programs e setdesc setattribcommands use setattribcommands for this set e setdesc weightsettings use weightsettings for this set e setdesc groupdesc x y exp assign exp to the x y vector of this group set exp can be a vector or scalar expression Example this will create a parabola by setting ylil x i 7 2 for each point i in ti set gl gr1 s1 y x 2 or with g1 gr1 sl y x 2 e convolute setdesc exp convolute the set with a Gaussian of half width exp e setdesc length exp set the length of the x and y vectors The set must by of xy type e bspline setdesc intl int2 construct the int2 th derivative of the B spline interpolation of order int1 of the set and apply it to the set B splines are spline interpolations of arbitrary order Note that there must be a minimum number of data points to construct it Zeroth order means histogram First order means linear interpolation second order quadratic spline interpolation and so on Note that int2 0 means zeroth derivative and that nothing changes since the bspline is an exact interpolation at the data points and a zeroth derivative is an identity To calculate derivatives you chose a spline order which does not lead to too many wiggles but is high enough to smoothly represe
50. ally a block of z values The resulting plot will be a density plot where the z values define the gray scale band An FPLO band structure file bandweight s An FPLO band weights file akbl An FPLO Bloch Spectral Density file CPA FPLO5 4 6 Occupation matrix manipulator DMATEDIT LSDA U uses onsite occupation number matrices for certain nl shells defined by the user in FEDIT These matrices are saved in dmat_init and serve as input for consecutive runs Sometimes the user needs to see edit them in some local axes and or complex harmonics basis in order to prepare starting conditions for new runs in order to force the calculation into one of the many possible local meta stable solutions of LSDA U This is provided by this program It needs the file dmat_init which gets created once LSDA U was switched on and FPLO was runing at least once after switch on It reads this file lets you manipulate it and saves it back on Save Quit Note that the program always saves the file dmat_init in real har monics basis of in the global cartesian coordinate system It uses transfomrations defined by all the settings in the dialog to display the matrices appropriately in lo cal axis and chosen harmonics but does save the matrices after transforming them back into the global system That means the file can look different from what s shown It is defind within global real harmonics but in the spin frame corresponding to the xc field quantizatio
51. ample s1 y 0 0 si y length 1 0 Top Table of Contents Index 80 Chapter 4 Programs Expressions exp can be anything of the following e world xmin xmax ymin ymax reference to the current world limits For hook commands and other usefull stuff e mesh exp ezp exp3 define a vector of lenght exp3 made of equidistant points between exp1 and exp2 Exam ple si on N 100 si length N x mesh 0 1 12 3 N y x 2 e real any real or integer number e identifier any previously defined identifier e parameter any parameter defined on the command line See parameter e cursor x y a reference to the mouse cursor position For hook commands See here e setdesc length the length of the set s x y vectors Example with s1 x length 1 100 e setdesc xy the set s x y vector Example e groupdesc xly the group s x y vectors e setdesc xly exp the exp th element of the x y vector of set The square brackets are for real here Exam ple s1 x 10 Table of Contents Index 4 5 Plotting program XFBP 81 e moment setdesc expl exp2 exp3 the exp1 th moment of set y in the x interval exp2 exp3 These are normalized moment 1 nd M deg Tlu da hence M 1 The second moment corrected for the center of gravity Jeg fu du is defined as Uen M M Example killall gri on N 1000 a 0 5 x0 0 6 x1 1 6 w 0 2 si on si leng
52. and with pure orbital character say Fe 3d 2 will actually have weight 0 5 for each spin so that the weights appear half as small as compared to a not full relativistic calculation On the other hand there will be two degenerate bands inversion center Kramer which effectivly gives the same counting as in not full relativistic treatment This has to be kept in mind when interpreting adding band weights in such cases As an alternative to the default route of producing fatbands the bwdef mechanism Sec 4 4 25 can be used to create custom tailored weights Once a file bweights or another file containing band weights exists it is sometimes desirable to add several weights together to create coarser representations E g the default weights for a 3d transition metal would contain weights for each individual orbital 3dz 3dyz 3d 2 3dzz and 3d 2 y2 The weights file contains a header which names the character of each weight In a default file these labels are named e g Fe 003 3d 1 which stands for iron site 3 orbital 3d_ In not full relativistic calculations the angular part of the orbitals are defined as real spherical harmonics Yj with respect to the global cartesian coordinate system In this system we get the labeling Table 4 2 In a full relativistic calculations the angular parts of orbitals are defined as spherical spinors 1 Xp Xlju 5 Chu XsMiu 8 s 1 with Clebsch Gordon coefficients c the complex spherical har
53. ary for a succesful restart of a previously converged calculation These files have the prefix In general one can delete these files rm after successful calculations Caution the bandstructure is written into band or bweights These files are used by XFBP BANDPLOT to create a postscript picture of the bandstructure So if one inadvertently deletes these files one needs a single step calculation starting from a converged density to recreate them Important Many new unix tools will interprete the sign as an option flag To use these tools with files specify file instead file on command linet Exam ple less band 1 When FPLO was designed this habit of unix Linux tools was not yet widespread and hence not recognized by the FPLO authors Table of Contents Index 16 Chapter 3 Files 3 Files which are either pure output or status memory files for graphical tools These files have no prefix Example net files ini files In the following the most important files are described in more detail Most input files are copied to the output The script fout2in can be used to extract input files from any output file 3 2 File class 1 7 The prefix indicates their primary use as input to FPLO Nevertheless they are partially output files FPLO uses the following files sym and in are handeld by FEDIT it is no recommended to manipulate them manually sym co
54. asureing window Use the mouse to click on a visible part of an atom The atom gets added to the list in the dock window if it is not yet selected otherwise it gets removed from the list Atoms get added to the bottom of the list but can be removed arbitrarily This will change the order of the remaining atoms and can be convinient Up to 3 atoms can be selected If there are 3 atoms they form a sequence 1st 2nd 3rd The distance between the 1st and the 2nd and the 2nd and the 3rd is shown in the dock window as well as the angle formed by the vectors 1st 2nd and 3rd 2nd If M is pressed again the dock window closes the measuring stops and the list gets reset If ESC is pressed the list is reset If the underlying data change symmetry boundary the list gets reset 4 4 6 Symmetry Dialog 4 4 6 1 Groups The groups can be specified as space groups and points groups depending on the structure type Table of Contents Index 40 Chapter 4 Programs The point groups are specified internally via a suitable space group being build on the desired point group This also means that we do not have C and icosahedral groups For these use proper subgroups 4 4 6 2 Wyckoff positions For crystals the Wyckoff positions are relative coordinates according to the standard crystallo graphic conventions For molecules the positions are given in absolute Cartesian coordinates Alt W to select the Wyckoff position table Cursor keys Move arou
55. ated by at least a single space The colon after the control key word output data may be separated with spaces Any of the control lines described in 1 3 may be omitted which forces default behaviour 1 output comments emptylines emptylines_with_space stop comments output all lines starting with any space followed by If output is the first line it controls the output of all lines following including itself emptylines copy all empty lines of densgrid into densgrid emptylineswith_space put a line with one single space into densgrid for every empty line of densgrid some plotting programs need this to separate data sets stop stop after plotting please be aware that you need a converged calculation to get reasonable densities potentials emptylines_with_space wins over emptylines if both are specified 2 data index point total spin spinup spindown index print index of grid point in first line point print grid point Table of Contents Index total print total density potential spin print spin density i e n n xc field spinup print majority density potential spindown print minority density potential 3 type density potential density plot density data potential plot total potential data The last type specified will win Plotting is done at the beginning of each iteration cycle after the potential is calculated Default 1 type density 2 output no comments no empty
56. axis are not unique One can always transform via a combintion of e o i 2 n 1 C2 with n N which yields cells with the same volume The Wigner Seitz cell will depend on the geometry of the lattice especially and 8 This means that the WS cell of a very long stretched input cell 8 close to zero is equivalent to a WS cell of a transformed cell which is much more isotropic These transformations also transform the high symmetry points That means that the names are not unique We adopted the choice that the high symmtry points are named after the coordinates in the input cell e g Y is always equivalent to za However these point might fall out of the first BZ in which case we use the transformation to backfold them into the first BZ So they end up at points which would be named differently if the backfolded lattice was used in the first place Q 2 gt and Q 2 4 4 13 Mesh Dialog The Fermi surface mesh is created such that it adapts best to the symmetry of the lattice To achieve that an automatic mesh subdivision is empoyed Only a mesh subdivision parameter is needed This is usually the subdivision along the x aixs or first lattice direction In order to reduce the calculation time for the band structure code point group symmetry is used If the checkbox for the irreducible part is checked The subdivision is done such that the Table of Contents Index 44 Chapter 4 Programs resulting micor cubes a
57. by the symmetry module of FPLO It contains information about the crystal symmetry induced conditions for the non relativistic matrix elements of the onsite blocks of the density matrix Hamiltonian overlap matrix The diagonal elements give the conditions for the site and angular momentum resolved DOS fdval sort spin Dicontinued since version 6 00 These files are created if option PLOT_BASIS is switched on They contain the radial part of the derivative of the valence states with respect to the prefactor A of the confining potential eb 29 o A Xo niw atcor sort spin atval sort spin Dicontinued since version 6 00 Created if op tion PLOT REALFUNC is switched on Contains the effective potential used in the Hamiltonian of the radial atom like equation for the calculation of the basis orbitals 7 l U ar 1 rcryst oe 2r2 i y ae is the spherical average of the crystal potential around the considered site The smoothed Y eyst potential actually used and contained in the files is a smoothed version of V spherica Table of Contents Index 3 4 File class BIS IS dirsh Obsolete since version 6 00 Created if shape test is performed It contains the shape function along the lines specified in the shape sub menu of FEDIT unity Obsolete since version 6 00 Created if shape test is performed It contains the sum of all shape functions minus 1 along the lines specified in the shape sub men
58. cation cd make f Makefile branch name make f Makefile branch name install This will make compilations in obj_ branch name sub directories When cleaning is needed use make f Makefile branch name clean make f Makefile branch name make f Makefile branch name install Table of Contents Index 1 1 Installation procedures 7 IV Advanced Installation We tried to create a rather flexible install script The script MMakefile in FPLO14 00 45 install is controlled by a configuration script located in FPLO14 00 45 install conf It is called either lt CC gt lt F90 gt lt OS gt RELEASE or lt CC gt lt F90 gt hostname lt CC gt is the name of the C Compiler which you want to use lt F90 gt is the name of the F90 Compiler which you want to use lt 0S gt ist the name of the operating system on which MMakefile is running you may get this name by typing uname s RELEASE is the optional release number of the operating system on which MMakefile is running type uname r hostname is the hostname of the host on which MMakefile is running type uname n In these configuration files architecture specifics are contained concerning pathes libraries as well as similar things and compiler flags needed to compile FPLO 14 00 45 MMakefile is looking for a configuration file in the following sequence lt CC gt lt F90 gt hostname lt CC gt lt F90 gt lt 0S gt RELEASE lt CC gt lt F90 gt lt 05
59. ce version 10 00 because it has benn turned into the switch Ouput coeff file in the FEDIT bandstructure submenu atcharge Obsolete since version 10 00 because input was moved to FEDIT charges menu On version update the data is transferred to in FEDIT Somebody may want to use the virtual crystal approximation VCA which consists basically of introducing non integer nuclear charges This may be done by defining the content of this file Format line 1 number of lines following line 2 number of Wyckoff position followed by the nuclear charge The nuclear charge must not deviate from the nominal nuclear charge Z of the element by more than 1 Since basis sets are element specific it might make a difference whether one uses Z 6 or Z The basis set is always chosen according to the nominal nuclear charge However basis parameters and also other specific paramters are interpolated between Z and Z 6 mol_charge Obsolete since version 10 00 because input was moved to FEDIT charges menu On version update the data is transferred to in FEDIT In molecule mode this defines the allover cluster molecul charge The file contains one real number the charge in the first line A positive number means less electrons than neutral basis obsolete since version 6 00 contains the basis definitions This includes the defini tion which orbitals enter the calculation core semi core valence polarization and t
60. ction due to finit radius of orbitals added Changed results expected if the basis contains orbitals with large non vanishing derivative at the outermost mesh point 06 May 2002 1 Bugfix for COMPAQ fort Linux alpha compiler in bzone f90 Table of Contents Index 118 Appendix 12 Mar 2002 1 Definition of empty sites changed The addition of empty sites to a normal structure will no more change the basis definition of the normal atoms Thus the addition of empty sites has to lower the total energy which was not the case before 2 Total crystal density may be output using a grid definition file densgrid See Section 3 B FAQ Q How can one use existing input files with different versions of FPLO A Updating is simple just call the newer FEDIT It will update the input files Then continue with the corresponding FPLO For downgrading see Chapter 2 Q Istarted FEDIT and got the message error ReadPCTable Cannot find entry definition file fedit It should be in the local tmp directory tmp One can overwrite the location using option ef filename Possible reason 1 the executable fplo is not running correctly or just does not exist A Make sure that the FPLO executable of the same version as FEDIT is within the PATH shell environment variable Another possible source of the error is that the directory or some of the relevant files are write protected If the FPLO executable is really
61. d in the Bonds Poly tree view and the Bond Poly dialog is open clicking on an atom in the 3D view selects the properties of this atom unless the atom is not in the current selection This allows to transfer the settings of one atom to all the atoms in the selection 4 4 9 Bond Poly Dialog Here you define which atoms bonds are depicted You also define polyhedra for the corre sponding Wyckoff position The first thing is the Atom Bond visibility which has four possible settings 1 In Boundary Show only atoms in the boundary as specified in the boundary dialog Pahaa Missing Show atoms outside the boundary in order to complete all bonds of all atoms of this type which are inside the boundary Redelete Incomplete Delete atoms for which some of the bonds point outside the bound ary The atoms are not deleted if they are needed to fulfill the In Boundary option for another atom Ba Dolete Loners Delete atoms which have only bonds which point outside the boundary Note that in the case of multiple bondgroups the bond definitions of the later bond group supercede those from earlier groups Also note that a bond has two ends and that both ends can have different Atom Bond visibility If Apply is pressed the hole Bond Dialog gets commited and the scene updated If Close is pressed the data are committed to the Bond Dialog but not to the application Cancel Escape closes the Dialog When the Dialog is open you also can
62. d full relativistic LSDA U time reversal symmetry is enforced Table of Contents Index 30 Chapter 4 Programs 4 2 Grep data from output GREPFPLO 4 2 1 Specific data The old grEE flavours of output greping have been enriched replaced by the program GREPF PLO Usually different calculations are performed in different directories with input values changing from calculation to calculations If the directory names are given such that they contain the value in the name output greping is straight forward Let s suppose we have a bunch of dirs for varying FSM momenta and the dirs are called M 1 M 2 M 2 3 and M 2 5 The output files are called out in all dirs We can now create a data file containing the FSM momenta and total energies of all four dirs by calling grep plo m EE p M which results in a file looking something like 1 141 12 2 141 13 2 3 141 14 2 5 141 13 Note that we changed the table for the onsite orbital momentum to show entries for each site not each sort This is repetitive information but more consistent with other tables GREPFPLO has a help screen option h which is shown below Extract data from the fplo output file s Usage grepfplo h m mode options p prefix f outfile a 11 L x fbp xm grace We assume that separate calculations are done in separate directories and that the directory names contain the running variable value prefix is the prefix string of a bunc
63. e changes as well Furthermore the weight label name is unique in that it is a property of the weight itself such that if one changes the name of a weight in a group it also changes the name of this weight in all sets which are assoziated to this weight i e all sets of all groups which are belonging together like spin up and down groups of a bweights plot e weightdesc color hexconstant set the weights color to herconstant e weightdesc skip exp skip as many symbols between plotted symbols unless weight style is connected skip 0 means plot all symbols e weightdesc symbol fill on off fill symbols or not only if weight style is individual e weightdesc symbol line width exp for open symbols the symbol line width matters only if weight style is individual e weightdesc symbol style symboltype set the symboltype only if weight style is individual Top Weight settings Weight settings can be applied to groups or sets The last group set de scriptor or with command will decide which object s settings are defined Weight settings affect the appearance of all visible weights of a group or set e weight max exp set the symbol size which represents a weight value of 1 exp is in a scale like font sizes e weight min exp set the weight symbol size under which no symbols will be plotted This depends on max since it scales everything up Table of Contents Index 4 5 Plotting program X
64. e when the combo setting is Table of Contents Index 46 Chapter 4 Programs changed The tolerance determines if super cell atoms which are slightly displaced from their ideal normal cell position are considered translational equivalent with respect to the translation vectors given by the matrix The Apply button calculates the site lists according to the matrix and tolerance settings Note that different elements can be considered as being translationally equivalent as long as their basis is equivalent e g Fe and Ni The automatic creation explaine in the last paragraph does not know about the basis and hence puts different elements into different unfolding definitions If you know what you are doing you can reshuffle the unfolding definitions by hand FPLO will abort with an error if unfolding of different elements in the same site list is impossible 4 4 17 Annotations There are several kinds of objects which can be shown inthe scene 4 4 17 1 Axes Axes are tripods 4 4 17 2 Display cells Display cells are polygonal cells The first Main boundary is special in that it defines the clipping volume for atoms and Fremi surfaces The second and the third are the conventional and primitive cell respectively The user can add more cells which then have to be edited accordingly The dialog does not allow to edit the conventional and primitive cell The main boundary is edited in the boundary dialog That is so to emphasi
65. e a standard calcultion for Al as explained in getting started Then we go to the OPTICS submenu of FEDIT and switch on optics and set the upper energy bound to 20 eV this is for demonstration of the plasmon peaks the interband part is not really accurate at such high energies We re run FPLO The UNIX command Table of Contents Index 92 Chapter 4 Programs ls ltr shows that the file imeps got created For orientation open it via XFBP imeps Copy it cp timeps imeps_12 to indicate the default 12 x 12 x 12 k mesh Change the k mesh in FEDIT to 42 x 42 x 42 Re run FPLO This will require a few steps to achieve the self consistency for this k mesh Copy it cp timeps imeps 42 Load both files XFBP imeps 12 imeps 42 You see the convergence issue Make another calculation for a 60 x 60 x 60 k mesh copy the file and compare the imeps files Aluminum really has tiny Fermi surfaces Now run FopPTICS i imeps 60 os 60 and hit enter for all questions or use option ni to take the default values Open the resulting loss function XFBP loss_60 the suffix 60 came from the os 60 option Compare the position of the plasmon peak at 15eV with the bare plasmon frequency 12 3eV in the FOPTICS output This shift is due to the inter band part Now calculate the intra band only loss function FOPTICS i imeps 60 os 60_intra nointer Now the plasmon peak is at the bare energy 12 3eV At last calculate the inter
66. e are no additional placement restrictions for this textbox tertbordesc restriction additional int int int define a list of int values encoding various additional restrictions refering to the special text boxes The list can be empty x tick labels int y tick labels int sub title axis labels opposite x tick label height 1 opposite y tick label width 5 subtitle offset opposite x tick label offset 2 opposite y tick label offset 6 subtitle height normal x tick label height 3 normal y tick label width 7 opposite x axis label offset normal x tick label offset 4 normal y tick label offset 8 opposite x axis label height The current settings of existing textboxes can be loaded from the insert menu in the script editor Top Table of Contents Index int 10 11 12 66 Chapter 4 Programs Tick mark commands Ticks come in two varieties regular ticks which are graph specific and irregular ticks which can belong to a graph or a group Regular tick commands e x y auto tic s onjofF auto ticks on means that the tick spacing is determined automatically off means that the user has to set the major tick spacing and the minor tick subdivisions Example x auto tics off e x y axis scaling log arithmic lin ear set the axis scaling to linear or logarithmic Also read Logarithmic plots Example x axis scaling log e x y tic s side none normallopposite both on which side to place the ticks Example x tic s
67. e pipe mode of FEDIT can be used 5 1 Rules There are only a few rules to be obeyed 1 The menus screens edit controls of FEDIT are operated by ascii hotkeys in interactive mode For some actions there are control keys cursor movement searching and scrolling In pipe mode the latter keys are not needed at all The ascii hotkeys are replaced by a simple syntax explained below In interactive mode sometimes only a portion o e menu s form is seen on screen In I t t d t ly a port f th s fi I pipe mode allways the full form is virtually visible There is no need for scrolling In fact there is no need for scrolling in interactive mode as well since the currently invisible hotkeys are also active and just typing an currently invisible hotkey will scroll the form to make the selected edit control visible In interactive mode the edit controls may be edited to change only part of the controls content In pipe mode the full content data of the edit control has to be entered In interactive mode there are toggling actions in pipe mode these become normal edit controls In interactive mode there will be informational screens displayed after certain actions which just show output In pipe mode these screens will not occure E g the FPLO message after symmetry update In interactive mode there will be questiones to be answered depending on the context In pipe mode such questions naturally cannot occure Table of Content
68. e radii for y x direction denote the upper right radius in world scale when the ellipse were placed at 1 1 Example killall gl on x axis scaling log y axis scaling log world x 0 1 100 world y 0 1 100 Table of Contents Index 84 Chapter 4 Programs Ellipsei on Ellipsel name Ellipsel line style solid Ellipse1 line width 1 Ellipsel line color 0x0 Ellipsei fill on Ellipsei fill color Oxeeeeee Ellipsel coordinate system World Ellipsel center 1 1 Ellipsel radii 9 9 Ellipsel angle 0 with g1 gr1 s1 on data xy 10 0 1 10 100 end data s2 on data xy 0 1 10 100 10 end data textbox1 on textbox1 coordinate system World textbox1 radius 9 textbox1 position 11 1 textbox2 on textbox2 coordinate system World textbox2 center at 1 1 textbox2 position 11 9 Linei on Line1 coordinate system World Linel start 11 2658 5 96763 Lineil end 1 01985 0 796076 4 5 4 Text formating There is a rudimentary amount of text formating for textboxes e next character is from the symbol font greek hopfully works on your system e i Table of Contents Index 4 5 Plotting program XFBP 85 switch to italic font e n switch to regular font e _ switch to next subscript level e switch to next superscript level e switch to normal level e x real number shift the current position for the following characters to the right positive number or left negative number For this to ta
69. ed Sec 4 6 kp If this file is found by FPLO the bandstructure written to band see Page 23 is calculated at the points given in kp This is e g used to calculate Fermi surfaces with XFPLO Sec 4 4 27 The points are given in units zz thus i e for bec lattices the line Gamma H consists of all points between 0 0 0 and 1 0 0 Format line 1 number of k points only partially occupied bands lower offset upper offset line 2 one k point per line 3 real numbers separated by space Explanations The three entries behind the number of k points in the first line are optional They are used by the newer versions of the program XFPLO to reduce file size only partially occupied bands a logical t f If this is t only partially occupied bands are written to the files band or bweights This reduces file sizes considerably especially when used in conjunction with the Fermi surface program XFPLO lower offset Additionally that number of bands below the lowest partially occupied band are written to the files upper offset Additionally that number of bands above the highest partially occupied band are written to the files Table of Contents Index 18 Chapter 3 Files basdef The default basis is used if this file is not present This file is copied to the output like the other main input files Hence we can extract the default basis definition file from any output Use fout2in b in order to
70. ed with a single line assume we are in main menu next line will call the reset action e we are back in main menu now haveing default settings 5 Now enter all input data which differ from default input except symmetry data A setup for a series of calculations may be done as follows 1 Create interactively an initial input for your compound Perform a self consistent calcula tion Check if everything is fine Converge the number of k points may already be done with the help of scripts off course 2 Set up the scripts which create the input for the series Make sure to perform every calcu lation in a seperate directory After creating a new directory for a particular calculation of the series and before invoking FEDIT copy sym basis for older FPLO versions and dens from the initial calculation directory into the new directory This has the advantage that the preconverged density will be available As a result convergence will be much faster in many cases than in a calculation from scratch This procedure makes sense as long as the parameter variation in the series is not to large But even if so the proposed procedure will not hurt In calculation series e g search of the minimum of an energy surface using e g a steepest decent algorithm where the input paramters depend on previous calculations one may copy one of the latest previous calculations into the new directory instead using the inital calculatio
71. eights Furtermore beware that the pseudo non relativistic projections are approximate The all orbital descriptor produces nlj weights and allnlm produces nlmo weights in full relativistic mode 4 4 16 Unfold Editor Here the unfolding information is edited The right side is a text editor in which the content can be freely edited One can load and save the file The unfolding is explained in detail in unfolddoc pdf The information here specifies which super cell sites are considered translationally equivalent with respect to normal cell translations The list contains lines Each line contains an identifier which best is chosen to be the site number in the normal cell which is considered a representative of the translationally eqivalent super cell sites followed by a list of all super cell sites which are equivalent The list of equivalent sites can by incomplete which leads to partial unfolding Additionally there is a possibility to define the relation between the normal and super cell by defining the transformation matrix from one to the other If the combobox large cell in small cell units is choosen the matrix should be integer In the other case the matrix usually is rational The change on units checkbox influences the matrix on changing the combobox setting Either the matrix is transformed inverted such that the new matrix and the new combo setting define the same cell relation Or the matrix is left alon
72. equires the gross population projector since the new basis funcions are more extended than the FPLO lt 5 basis functions Due to historical reasons the default is still orthogonal projection net population Please consider the gross projection especially if your calculations do converge badly especially for small volumes and cases of considerable ligand hybridization Check the population analysis for overly large net occupations much larger than gross This might be a hint to use the gross projector Now full relativistic LSDA U is implemented Note that this is less stable than non full relativistic LSDA U Main reasons are e bands now carry non integer spin weight which allows reshuffling between spin occupa tions depending on tiny band shifts at the Fermi level e symmetry is lower gt more on zero occupation number matrix elements e at the same time now orbital momentum is a meaningfull shell property which increases the number of solutions between which to fluctuate Furthermore it seems to converge slower than the spin moment and total occupation In order to see the proper orbital momenta we have to project onto the spin quantization axis since otherwise we can not compare S which is in the field coordinate system and L which would be in the global coordinate system This means that when using DMATEDIT you have to go into the proper system axis dialog to manipualte the orbital moment Note that in non spin polarize
73. eter give the shape a name This is usefull in the GUI where all shapes appear in a list Example Table of Contents Index 4 5 Plotting program XFBP 63 line1 name my fancy line name shapedesc line linestylecommands use linestylecommands for the shape s rim line Example linel line color Oxff linei line style dot shapedesc coordinatesystem view world use this coordinate system s units for the shape s size positional settings World coordi nates refer to the physical coordinates of the underlying plot Hence changing the zoom of the plot will move the shape with it View coordinates refer to the graph s view frame These are rleative coordinates where x y 0 0 is the upper left corner and x y 1 1 is the lower right corner of the view ellipsedesc fill fillstylecommands use fillstylecommands for the ellipse s interior Example ellipsei fill color Oxff ellipsei fill on ellipsedesc angle exp set the angle about which the ellipse is rotated ellipsedesc center exp exp set the center of the ellipse This refers either to world or view coordinates ellipsedesc radii exp exp set the two radii of the ellipse This refers either to world or view coordinates ellipsedesc radius exp set both radii of the ellipse to the same value making it a circle This refers either to world or view coordinates linedesc arrow fill fillstylecommands use fillstylecommands for the line Note that only
74. graph if valid e sint set int in the current graph and current group ginti grint2 group int2 in graph intl gint1 grint2 sint3 set int in current group or group int2 in current graph or graph int1 groupdesc setdesc xly vector of x y values in groupdesc setdesc or current group set Example g1 gr1 x x 1 will increase all x values of all sets in g1 gr1 by one The full command would be gl gr1 x 8g1 gr1 x 1 but this is not necessary And g1 gri s2 y y 2 will multiply all y values of set g1 gr1 s2 by two Note that each descriptor resets the higher level to invalid such that following works gl gr1 s3 line color 0x00 now current set is s3 current group is gri line width 2 4 it is still set 3 gi gri x mesh after gl gr1 the current set is invalid and hence all x of groupi get assign line width 2 4 now we just set the line width for all sets in group 1 Each set can have a number of weights associated with them If all sets of a group refer to the same set of weights same set of weight labels the group can be used to manipulate the weight appearance bandweight plots e groupdesc setdesc wint weight number nt in groupdesc setdesc or current group or set whichever was defined refered to previously Example gl gr1 w8 off turns off weight 8 in group 1 e groupdesc setdesc wstring weight with name string in specified or current group set The names must match t
75. gt Now we have to distinguish several cases You use a combination of architecture and compilers which is tested and supported by us but want to take other compile options Go to 1 Other compile options You use an architecture which is supported by us but you want to take other compilers Go to 2 Other compiler You want to use an unsupported architecture Go to 3 Other architecture 1 Other compile options Let us assume you want to compile FPLO 14 00 45 on a 32bit system running Linux with ifort but options different from the default options The name of your host is e g MyHost Then you have to go Table of Contents Index 8 Chapter 1 Introduction into the configuration directory and copy the appropriate configuration file gcc ifort Linux i386 to gcc ifort MyHost After that you can edit the lines concerning the compile options CFLAGS CFEDITFLAGS F9OFLAGS SPECIALF9OFLAGS run MMakefile in FPLO14 00 45 install and compile in FPLO14 00 45 cd FPLO14 00 45 install conf cp gcc ifort Linux 1i386 gcc ifort MyHost vi cc f90 MyHost cd sh MMakefile CA ss make clean make make install 2 Other compiler Let us assume you want to compile FPLO 14 00 45 on a 32bit system running Linux with with gcc but different F90 Compiler The name of the new F90 Compiler is MyF90 your host is e g MyHost Then you have to go into the configuration directory and copy the appropriate configuration file gcc ifort Linux i3
76. h at which side to draw the itic e iticdesc label s side none normal opposite both at which side to draw the itic label itici tic side normal itici label side opposite e iticdesc line linestylecommands use linestylecommands for the itic Example itici line style dot Table of Contents Index 4 5 Plotting program XFBP 69 Example the Fermi level can be done like this gri on gl gr1 irregular tics on iticl type y major itic1 length 1 itic1 position 0 itic1 label e F itici label side opposite itici line style dot Top Group commands Group commands manipulate groups They act on the current group which can be set either explicitly or implicitly as explained in so many other places e groupdesc use attributes on off if on the group attributes will be used for each set of the current or specified group When switched off each set s individual properties will be used e groupdesc setattribcommands use setattribcommands for the current or specified group e groupdesc weightsettings use weightsettings for the current or specified group e groupdesc irregulartickmarkcommands define rregulartickmarkcommands for this group Top Set commands Set commands are commands which modify a single set sometimes all sets of a group The set can be made current via the with command or via at least one explicit set descriptor Example we assume that the current graph and group are alre
77. h of directories of which the data shall be extracted Default is current directory The prefix is used to select the directories and is removed from the directory name to get the corresponding values E g if the directories are named M 0 1 M 0 2 M 0 3 the prefix M will result in a data set 0 1 datal 0 2 data2 0 3 data3 where data is the data actually extracted from the output files See below Table of Contents Index 4 2 Grep data from output GREPFPLO 31 If the directories are named id 1_M 0 1 id 2_M 0 2 the prefix id M quotes are important will give the same list as above The prefix is used to identify the directories but also is removed from the directory name to obtain the values of the first column which are encoded in the dir names Use single quotes to protect in shell context If prefix is simple dot the file in the current directory is scanned In this case the option all will make a list of the data indexed by the iteration step outfile is the name of the output file which should be the same in all directories Default is out modes Default is EE EE extract the total energy There is no options Examples grepfplo m EE p id M f out This extracts all Etots from all directories named id M where can be anything and after M is usually the value of M for this particular directory calculation The result is a table of M and Etot values grepfplo m EE p M
78. h results in 1 wr R intra 2a ee A ae ae intra Y intra Imo w pReo w For the loss function we get in the diagonal principal axis frame of w 2 Laa oF Pa 4 2 w we wT with the maximum at Wpeak Wpeak Table of Contents Index 4 7 Optics data FOPTICS 95 intra band contribution T 1eV Ree 4 0 Ime Res 2 0 2 o 1 G o 8 2 0 4 0 6 0 8 0 10 0 Energy eV Figure 4 5 Intra band contribution for an unaturally large I 1eV to resolve the small shifts of wp 4 7 1 3 Intra band and constant interband Now we include a constant approximation for the interband contribution o i C elw 1 E ee z w w ir where we defined the renormalized plasmon frequency as II gt WP vp P V1 E This means that in all expression we have to replace wpa gt Upa and devide multiply by 1 Theo Eq 4 2 then gives Laa with the peak at Table of Contents Index 96 Chapter 4 Programs which is better suited to determine the plasmon peak than extracting the divergent Drude part from oa Table of Contents Index 97 Chapter 5 Automation scripting pipe mode The manipulation of input files via unix commands like ed sed awk and similar ones is strongly discouraged The format of the input files follows a syntax and is not fixed in position To achieve automation th
79. have their own plasmon information in plasmon The inter band part is more expensive to calculated and depends on the actual band structure and on optical matrix elements The implementation actually only calculates Ime w for w gt 0 since Ree w can be obtained via the Kramer Kronig relation FPLO calculates the optical matrix elements p and performs the k integration in the expression l 14r lt Imek w GT DI f Ern F Eka Ern Ex 0 Pien O Phen k n n and writes the result into the file imeps This file is not meant to be used directly but one can look at it via XFBP for convergence controll You can control this process via the OPTICS submenu in FEDIT read the help screen Caveats The inter band k integral is not very smoothly converging especially if many small Fermi surfaces are present Always check k point convergence of imeps Furthermore FPLO is a small basis method which means that there are not very many unoccupied bands which means that optics gets less and less accurate the higher the energy w is After FPLO has created the file imeps some optical functions can be created in a separate step in which also the intra band part gets added The program FOPTICS is a command line tool It has command line options which are avaialble via FOPTICS h usage Table of Contents Index 90 Chapter 4 Programs foptics10 00 44 x86_64 i fplooutput_imag_part_interband_eps os suffix_for_output_files h
80. he existing weight labels exactly Example w Cu 001 3s 0 off Top Table of Contents Index 4 5 Plotting program XFBP 59 With command The current set graph group weight descriptors can be set without refer ence to a particular commmand e with graphdesc groupdesc setdesc weightdesc set the current graph group set weight Example with gi gri s3 line color Oxff0000 symbol style circle now weigths with implicit with remembered from the last weightdescriptor wi off w Cu 001 3d 0 on set this weights color color Oxff0000 and the skippage skip 5 Top World commands World commands refer to a certain graph which either is specified ex plicitly or was set as current graph before e graphdesc world xmin xmax ymin ymax exp set world min max Ymin OT Ymax for graph Example world xmin 1 e graphdesc world x y exp exp set the x or y interval of the world coordinates Example world x 1 10 e autoscale x y autoscale all x only or y only Example autoscale x e autoscale offset exp exp define the autoscale offset for both directions This is the space in percent of the total world interval which will be added on both sides of the intervall If non zero an autoscale will leave the specified percentage of space at either side of the curves plotted The current settings can be loaded from the insert menu in the script editor Top Table of Contents Index 60 Chapter 4 Programs
81. he button part sets the currently selected default Table of Contents Index 4 7 Optics data FOPTICS 89 k Change the local axis in which the harmonics are defined This is needed for instance if the local environment of the atom is rotated versus the global cartesian system m The matrices are saved back to dmat_init and the program exits n Hotkey lt Escape gt quit the program without saving DMATEDIT saves local axes and such information in dmatedit ini in the current directory 4 7 Optics data FOPTICS Optical functions are basically variations of the energy dependend q 0 dielectric tensor w It consists of an intra and an inter band part The intra band part is usually taken from the Drude model since scattering processe which lead to a finite life time I of the electrons are not included in standard bandstructure calculations The Drude model contains the plasma energy tensor wi which can be diagonalized resulting in principal axes along which the plasmon has energy wt 2 3 and a life time Py 2 3 The life times are user input parameter and the plasmon energies can be chosen by the user as well However the plasmon energies and principal axes also get calculated by FPLO and are written to the output and into the file plasmon Note that in spin polarized calculations the principal axes can actually differ between different spin directions spin up spin down and total spin sum which is why all three cases
82. he inital definition of the compression parameters xo of the confining potential The file content may be manipulated using FEDIT In auto optimizing mode option BASIS_OPTIMIZATION the file is updated with the new value of zo while FPLO is running So be aware if FPLO is running and FEDIT is used meanwhile Table of Contents Index 20 Chapter 3 Files that the file content may have changed on disk during the FEDIT session You will be promted to overwrite basis on exit quit save in case that the content changed while the FEDIT session was active Usually it is correct not to overwrite the basis content in such a situation For all these files read the help screens of FEDIT densgrid Obsolete since version 9 00 because input has been moved to a new FEDIT sub menu To create real space density or potential plots create this file It contains header informations and grid data It may contain comments line starting with everywhere It may contain empty lines Comments at the top of the file before data lines may contain control settings All other lines contain real space vectors in cartesian coordinates For each vector the density potential is plotted into the file densgrid Header Important please no tab characters only space All header control data are optional Below we give the complete list of possible controls and their options Any combination and order of options is valid Options must be separ
83. hen no space is contained in a name or label Comments start with and end at the line end Commas can be used to separate list elements but are not needed An sign can be added after keywords for convenience name Fe instead of name Fe The range specifier 2 6 is usefull and expands to 2 3 6 for long integer lists There is the option ewindow to define an energy window which when defined restricts the band written to the output file to bands which are not completely outside this window This saves time and makes the resulting files smaller The program writes the labels it selected to stdout Please check the list Formal grammar e comments can appear everywhere e weightinfile filename_of_input_weight_file this will define which weight file e g file bweights is used as input If the comman dline option f is used the command line argument file name will be used instead e weightoutfile file name_of_resulting_weight_tfile this will define which weight file e g file bwsum is used as output If the commandline option o is used the command line argument file name will be used instead e ewindow emin emax remove all bands which are completely outside this energy window in eV This makes the resulting file smaller Table of Contents Index 4 4 Graphical interface XFPLO 37 e name somename starts a new output weight adding all the weights defined by labels or atom keywords after this until the ne
84. ich explain a number of aspects Please read them FEDIT has a pipe mode which is designed for automatic input management It allows manipulation of input files by scripts without messing up the input structure Display and manipulate structures display fermi surfaces define path through BZ for band plotting Sec 4 4 X11 FPLO BandPlot Plot bands and other functions this program works a lot like xmgrace Sec 4 5 Edit LSDA U occupation matrices for setting up starting configurations to enforce possible metastable solutions 4 6 Add manipulate weights in band weight files Sec 4 3 Manipulate the optics output to generate other optics functions from imeps See Sec 4 7 extract information from output files 4 2 Old since version 14 XFBP provides better services The bandstructure plotting utility It is normally used by FEDIT and not called from the command line to create band structure and band weight plots Call FEDIT bandplot The standalone atom solver spherical atoms This solves the non relativistic DFT problem for spherical atoms To edit the input call FEDIT atom To learn more read the help screens in this mode SIC is not yet working A utility for input manipulations This is mainly used by the scripts of the distribution Table of Contents Index 1 3 Input structure 11 1 3 Input structure The main input files use a special syntax which has some aspects in common with the C programming
85. ick labels Example x tic label side both x y tic s label s font fontstylecommands use fontstylecommands for label s text Example x tic label font color Oxffff Top Irregular tick commands Irregular ticks can be owned by graphs and groups Group owned irregular ticks will be visible if the group is visible These commands must follow after a particular graph group was specified by a previous command graphcommands groupcommands or via a with command The group irregular tick mark commands always need a groupdesc prefix e irregular tic s on off switch on irregular tics Example gri on gi gri irregular tics on Table of Contents Index 68 Chapter 4 Programs The irregular tics get descriptors formed in the following way e itic Jint an irregular tick descriptor The space is optional Example itici Now the commands e iticdesc type x y major minor define if itic is an x or a y tick and if it is major or minor Major tics can have labels Example itici type y major e iticdesc length exp define the tick length of itic This is in view units a length of 1 creates a line spanning the whole view area Example span the full itici length 1 e iticdesc position exp the tick position in world units Example itic1 position O e iticdesc label s string parameter the itic s label Only for major labels Example iticl label E _F e iticdesc tic s side none normal opposite bot
86. ide opposite e x y major minor tic s on off switch the drawing of x y major minor ticks on or off Example x minor tics off e x y major tic s spacing exp the distance of major ticks in world units For logarithmic axes the spacing between two major ticks is determined by multiplication with this number instead Example x major tic spacing 0 1 e y major minor separate tic s length on off if switched on the length of the y axis ticks is set separatly Otherwise it is the same physcial length as for the x axis ticks Example y major separate tic length on x major tic length 0 03 y major tic length 0 05 e xly major minor tic s length exp set the length of the ticks in view units Table of Contents Index 4 5 Plotting program XFBP 67 x y minor tic s subdiv int set the number of subdivisions of a major tick interval to define the position of the minor ticks Example x minor tic subdiv 2 x y major minor tic s line linestylecommands use linestylecommands for the ticks Example x major tic line color Oxff00 x y tic s label s decimals int set the number of decimals to be printed in the tick labels A negative number signals to use the automatic default Example x tic label decimals 2 x y tic s label s offset exp the label offset from the axis in view units Example x tic label offset 0 1 x y tic s label s side none normal opposite both where to draw the t
87. in the particular situation which we discussed above The file may be created with a here script like in cat lt lt EOF gt yes n EOF or with echo like in echo y gt tyes Table of Contents Index 5 5 Example 105 So comming back to our situation To enforce the repeated spin split we would in the script switch on the inital polarization and we would put an n into the file yes After a suc cesful split means after the re started calculations passed the splitting we should imediatly replace the n by an y and and switch off the inital polarization in the script to avoid an unwanted destruction of the now hopefully correctly converged results In fact one should allways use this construct just in case that one forgot to switch off the inital polarization Some people will know the unix command yes which will do a similar job as the file construct However in practical applications we often met the situation where this command was not available in a job queue environment Therefore we decided to use the file trick 5 5 Example We give an example script here which uses basic features explained above It is contained in the distribution directory in case of default installation something like FPLO FPLO14 00 45 under DOC Scripting_example bin sh Example script to create a series of calculations for varying lattice constant for fcc Al We use the so called here script
88. ine installdir srcpath bin In the case you changed the executable s names and or the install directory please repeat the install procedure in order to let the changes taking place For bugs in this document please send an email to fplo ifw dresden de To install XFPLO and XFBP go into your installation path FPLO XFPLO el and your installation path FPLO XFBP rel Follow the instructions of the README in these directories 1 2 Program structure The FPLO package consists of the source tree which you hopefully compiled succesfully and of the executables which reside in HOME FPLO bin in the standard installation See installation instructions in FPLO install README for more information There are a couple of binaries and a number of scripts The binaries are the following FPLO The bandstructure solver for the Kohn Sham problem of bulk systems and molecules It is a monolithic program which performs the whole self consistent calculation There are no such things as a bundle of standalone programms which handle subtasks of the whole problem The input of FPLO is handled via the input editor Table of Contents Index 10 Chapter 1 Introduction FEDIT XFPLO XFBP DMATEDIT FADDWEI FOPTICS GREPFPLO BANDPLOT DIRAC FPIOTEST The input editor It handles the input editing for FPLO DIRAC and BANDPLOT There is basic help available via FEDIT h Furthermore there are help screens for every menu wh
89. inestyle int linestyle int linestyle int none 0 long dash 7 solid 1 dash dot 4 long dash dot 8 dash 2 dash dot dot 5 long dash dot dot 9 dot 3 dot dash dash 6 dot long dash long dash 10 Example si line style dash or si line style 2 Top Fill style commands These commands appear in various other commans and usually cannot stand by themselfs they are preceded by fill e color hexconstant define fill color using a hexconstant e onjoff switch filling on or off Top Font style commands These commands are used in several commands after font e size exp set the font size to exp which must evaluate to a number e subscriptscale exp set the scaling down ratio of subscript e color hexconstant define font color using a hexconstant Top Table of Contents Index 4 5 Plotting program XFBP 77 Symbol style commands These commands are used in other commands and preceded by symbol e style symboltype int set symbol style by name or number symboltype int symboltype int symboltype int none 0 triangleup 4 plus 8 circle 1 triangleleft 5 cross x 9 square 2 triangledown 6 star 10 diamond 3 triangleright 7 Example si symbol style square or si symbol style 2 e size exp set the symbol size to exp which must evaluate to a number The symbol sizes have the same scale as font sizes e fill fillstylecommands use fillstylecommands for the symbol e line linestylecommands use l
90. inestylecommands for the rim Example gl gr1 s1 symbol style diamond symbol size 18 symbol fill on symbol fill color Oxff0000 symbol line color 0x0000ff symbol line width 2 Top Kill commands e kill Jal kill everything clean slate and initialize graph 1 in default state The space between the keyword and the number is optional Table of Contents Index 78 Chapter 4 Programs e kill graphdesc groupdesc setdesc remove graph group set If the last graph was killed graph 1 is initialized in a default state Example kill gi gri2 Top Copy Move commands Use these to move sets around or copy them e copy move setdescl to setdesc2 copy move setl to set2 Moving is essentially renaming Note that you can move a set to a different graph and or group here I shall have a gi gri si g2 on now we have graph 2 gr3 on now we have a group3 in graph 2 in order to move gi gri si there we have to explicitly spell out gi gri since the last command defined the current descriptor as g2 gr3 hence move gi gri si to g2 gr3 s11 now we have moved the set into s11 in graph 2 group 3 in order to move the sii to si in g2 gr3 we do not have to change groups hence move sii to s1 will work Top Hook commands Sometimes it is usefull to have the program do something when the mouse is clicked on a certain point in a graph This can be done by hooking a particular command to the mouseclick
91. inverse Ohm cm loss the loss function For the individual spin contributions _spini _spin2 is appended to the file names Only for spin polarized cases If an output suffix os is defined it will be appended to all file names One can also just call the program without options It reads imeps to obtain Imei w and plasmon to obtain the eigen decomposition of w gt ZiwP ZT where Z is a principal Table of Contents Index 4 7 Optics data FOPTICS 91 axis of the tensor The program writes the plasmon and life time information to standard out and asks the user for input of w and T unless option nointra or ni was set or values were provided on the command line The command line option gamma reads up to 3 T one for each principle axis These I are used for all spin directions The command line option omega reads up to 9 w the first three are wi i the next three are w tand the last three are wh Tf not all w T values are provided the program will interactively ask for user input for the non specified values The default w values are taken from plasmon If option ni not interactively is set all values specified via omega and gamma are used and the not explicitly specified values are taken form plasmon So interactivity can be avoided by either specifying all values via the options 3 T and 3w non polarized or 9w spin polarized or by using ni which is usefull for falling back to the default values
92. iting This means that the state of input files depends on the previous editing The following sequence of actions will assure a state that does not depend on previous editing 1 Go to the symmetry menu and enter all symmetry parameters explicitely These are not so many data so it is not a big task 2 Call update with the hotkey This will reset certain data of the in and basis files Never forget this point Most of the settings will remain unaltered All calcu Table of Contents Index 102 Chapter 5 Automation scripting pipe mode lations of a series should belong to the same symmetry type That means the Wyckoff positions should at most change their parameters but the spacegroup should stay the same 3 Go back to the main menu hotkey x 4 Call the alternate submenu action Recreate hotkey lt SPACE gt e This will reset the file in to its default values which belong to the symmetry setup in sym Remem ber that in pipe mode the corresponding question Really rebuild default content y n will not be asked so you must not type y or n in pipe mode Following the answer y an informational screen will appear in interactive mode which will be left with x This screen will be absent in pipe mode due to the general rules above That means that in interactive mode you would type the sequence lt SPACE gt eyx to perform the rebuild but in pipe mode the action is achiev
93. k effect in sub super scripts the x command must preceed or _ Example try X _ij x 0 5 ab or X _a _i x 0 8 7 7m versus X _ij ab or X _a _i m e Sarrowup arrowdown arrowleft Sarrowright angstroem infinity clear e a sign Note that some special characters e g arrowup switch the font to regular after they were printed bug To continue with italic use another i On some systems the on screen display of symbol characters is wrong but the printed characters are correct Table of Contents Index 86 Chapter 4 Programs 4 5 5 Data The data are organized in groups and sets Groups and sets have attributes The group attributes can be set to hold for each set of the group irrespective of the individual set s settings 4 5 6 Files XFBP saves files in its own format which is a subset of the scripting language Sec Scripting The extension is xfp It can also save and load the scripts usually with the extension cmd It can load a set of data files see Sec Data file types 4 5 7 Command line options The program can be called with filenames as argument If the file type has to be specified a file type flag has to preceed the filename Most common files are automatically recognized via some heuristics These are FPLO band and bandweight files and XFBP s own files cmd xfp files If no file type is specified data files are browsed with the xny flag assumed blocks of
94. killed The same holds for basis band bweights are created if the band structure band weights plotting options have been set via FEDIT They contain the band structure band weights Use XFBP filename or before version 14 FEDIT bandplot to produce the related pictures from them Since ver sion 14 a suffix is appended to b files Table 3 1 Also since version 14 two band weight files are produced in full relativistic mode one with jlu orbital projection and one with ap proximate lmo projection see Sec 4 3 When unfolding is active both default and unfolded files will be created 5 This will use BANDPLOT to create a Postscript file Table of Contents Index 24 Chapter 3 Files cases not full relativistic full relativistic band band q default j lju bweights bweights y Imo bweightslms band_kp band_kp i kp meshes Fermi surface j lju bweights kp bweights_kp i Imo bweightslms_kp band band lju bweights unfolding bweights bweights_unfold bweights_unfold Imo bweightslms bweightslms_unfold band_kp band_kp lju bweights_kp kp and unfolding bweights_kp bweights_kp_unfold bweights_kp_unfold Imo bweightslms_kp bweightslms_kp_unfold Table 3 1 Band weights files If the XFPLO bwdef mechanism Sec 4 4 25 is used the resulting weights file is named by the user It is always a good option to check which files got created after a run 1s 1tr points Created i
95. language It is however not one of the common data languages around but a private one The reason to introduce this feature was the general design of the input handling and the aspired independence on external libraries which can not be assumed to be present on every machine The package contains an input parser which is accessible to the C and F90 code This reduces the need of FORTRAN IO management and thus increases the flexibility of version management and such things As a consequence the user normally cannot and should not alter the content of the input files All input settings are meant to be changed with the help of FEDIT only Exceptions are manipulations which are done by XFPLO In fact FEDIT is very easy to handle and there is no need for manual input file manipulations Some scripts also change the input using FPIOTEST which in turn uses the mentioned parser to achieve this goal For batch jobs scripting automation there is a special mode called pipe mode Chap 97 in FEDIT The input which is needed by the various executables is managed in a particular way The executables create communication files fedit fedithelp which tell FEDIT how to process input and how to manage menus FEDIT uses some methods of back communication to the executables to have them responding in certain ways This kind of communication is designed to avoid the user to edit input files directly with a few exceptions If FPLO is called in an empt
96. lines no stop 3 data point total spin spinup spindown The order of output data is fixed So the data options may be given in any order but the output in densgrid allways has the order index point total spin spinup spindown Of course some of the fields may be absent if omitted in data Remark If some grid point falls onto an atomic position the onsite contribution of this atom is neglected since relativistic densities diverge at the nucleus s and p Same holds for the potential relativistic or not orbitals diverge ldos Obsolete since version 4 01 because input was moved to FEDIT bandplot menu To create Im resolved densities of states create this file in the directory where the calculation is done If FPLO finds this file the local orbital resolved DOS is calculated Format line 1 number of lines following line 2 number of site for which a resolved DOS should be created sites means all sites in the cell not the Wyckoff positions The definition of sites is found in the FPLO output section UNIT CELL CREATION part Atom sites Table of Contents Index 22 Chapter 3 Files 3 3 File class 2 The prefix indicates the primary use as output from FPLO Nevertheless the files are partially input files for subsequent runs or tests Examples debug files like basis 101 dos total This file and all other DOS files except the i 1dos files are created if the option
97. monics Yj and the spin orbit quantum number k K Lj l 3 hk Lj 3 l 1 These spinors are completely specified by the quantum numbers l j 1 4 and u j 7 The indices lju span a space of 2 21 1 orbitals which is the the same number as for the non relativistic Im orbitals if spin is counted Ima real Yim complex Yim s p d f s p d F y 322 y e839 2 xy LYZ ee zee 1 y yz y 52 1 e ze 52 1 ee 40 1 z 322 1 z 52 3 1 z 327 1 z 52 3 1 LZ T 52 1 el zet 52 1 el 49 q y x _ y ei2 zet 3 x x 3y ene Table 4 2 Mapping spherial harmonics to functions Normalization Phases not in cluded In a user manipulated file these labels can contain anything They are however restricted to 17 characters Now it could be good to show fat bands for the whole 3d set of orbitals which Table of Contents Index 4 3 Adding band weights FADDWEI 35 means that we have to add Wsum ae W3d More generally one could add all weights corresponding to a certain site or several sites and so on This is achieved by FADDWEI It supercedes the old programs addweig and addweights The program has commentline flags try h FADDWEI reads one weight file bweights or such and one state definition file The default is addwei When starting fresh it offers to create an example state definition file This file tells which weights orbitals have t
98. n Make sure that the files are copied only if a new directory has been created Do not overwrite converged basis or density If the script is re run with some paramters changed the density of the previous self consistent calculation should be retained 3This means that the script which creates the directories and the input should test the existence of the directory Table of Contents Index 5 4 Advanced features 103 If other input files are used e g basdef make sure that they are copied too or that they are created by the script 3 Run the script to create the directories with the proper input Check the created input interactively especially when new scripts are developed 4 Launch all calculations in the various directories and wait for self consistence Redirect output into a file best is to allways use the same file name for instance out Check from time to time if everything runs fine You may modify your script such that it serves the input creation and the starting of the calculations Or you create a separate script to launch the calculations Use the specifics of your platform may be there is a job queue 5 Check if all calculations realy converged There is a final message on completion of a calculation Check this The final message has the structure TERMINATION Keyword explanation where keyword may be Finished The calculation run to self consistence or a single step calculation fini
99. n axis specified in the FEDIT main menu This means that its off diagonal part nit should be small If this is not the case especially if the diagonal of n is sizeable the colinear aproximation of the full relativistic mode is violated by LSDA U The off diagonal on screen In full relativistic calculations the spin density matrix nf can be non diagonal Table of Contents Index 88 Chapter 4 Programs part denoted Spin mixed is only shown if present and only the up down block Note that the occupation numbers define the shell occupation shell spin moment and shell L moment Editing dmat_init 099721 i 101088 o 0 98354 o 0 19168 0 Figure 4 3 DMATEDIT for non full relativistic case Filters defining which matrices are shown in the occupation matrix list b and can be browsed through via the Prev and Next buttons c Only the shells for which LSDA U was actually enabled are shown in this list Occupation matrix list filtered by a these buttons browse through the matrices shown in the list b Switch between real and complex spherical harmonics as basis for the matrices Chose to show the real imaginary or both parts in the matrices f g Spin up and down occupation number matrix for the selected shell Here you can edit the matrices Set default values This is a tool button The arrow to the right allows to select which default it sets Clicking on t
100. n the initialization phase at the beginning of the FPLO run It contains the special symmetry points used for the band structure creation It is used by XFBP old BANDPLOT symmetry Created by the symmetry module of FPLO It contains information about the crystal symmetry fcor sort spin These files are created if option PLOT_BASIS is switched on They contain the radial part of the core orbitals Table of Contents Index 3 3 File class 2 25 fval sort spin These files are created if option PLOT_BASIS is switched on They contain the radial part of the valence orbitals Here valence orbitals include all non core orbitals fkval sort spin and fkcor sort spin The kinetic core and valence functions This is supplied mainly for debugging purposes atpot sort ivat New since version 7 00 Created if option PLOT_REALFUNC is switched on Contains the effective potential used in the Hamiltonian of the radial atom like equation for the calculation of the basis orbitals 1 14 1 V TS optional V is a spherical potential defined by the basis parameters If two basis orbitals have spherical P P y P the same parameters they belong to the same class and have the same atomic potential The index ivat labels the different classes These files are supplied for debugging purpose dens site spin har site spin Created if option PLOT_REALFUNC is switched on All these files contain the angular momentum components They contain
101. nd tetrahedra are as isotropic as possible For slabs that would be a waste Therefore one can overwrite individual subdivisions from the automatic determination In the slab case that will be the z direction where we need only 1 subdivision If the manual subdivision lineedits stay empty the automatic value is used Beware that depending on symmetry restriction for possible values apply For instance in tetragonal lattices the x and y values must be equal 4 4 14 Fat band editor FPLO can export band weights in the files bweights This has limitations FPLO can also export the complex coefficient matrix in coeff when requested via a switch in the FEDIT bandstructure submenu This file can be used to create custom tailored band weights by selecting certain molecular atomic orbital projectors which define the band weights The resulting data are written to a file with a user specified file name which then can be plotted in the usual way xfbp or fedit bandplot Another option is to not create the coeff file and to put the file bwdef or whatever name you gave when saving the content of the fat band editor into the fedit bandplot menu Then fplo will create bandweights according to the definitions contained in this file and ignores the other settings in the bandplot menu If the DOS is required by the standard options bandplot on and option NO_DOS not set additional files bdos are created containing the LDOS corresponding to the
102. nd with the help of the cursor keys Editing Start editing above any item by just typing F2 Starts editing with the old value selected Use cursors Del Backspace When not editing Ins Ctrl T will insert a new row below the current Del Ctrl D will delete the current row Ctrl up down will move the selected row around Once in editing mode use Esc to leave the editor without commiting changes Enter to finish editing on Mac that is restricted Ctrl A to select all Ctrl C to copy the value Ctrl V to paste previously copied values Tab to move to the next table item In order to enter one complicated value in more then one position use these keys 4 4 7 Boundary Dialog The displayed items are restricted to the boundary defined here The boundary is either the Wigner Seitz cell for Fermi surfaces or a simple box The box is defined by giving three vectors V1 V2 and V3 The vectors are expressed in terms of either the primitive conventional or cartesian basis vectors Table of Contents Index 4 4 Graphical interface XFPLO 41 The cell s diagonal goes from 0 0 0 to V1 V2 V3 If the center around origin checkbox is checked the cell s center is at 0 0 0 unless a shift vector is defined The shift vector defines an active shift of the boundary object by the amount specified in the shift vector which again can be given in different basis systems The Box means that the shift is given in terms of the box say 1 2 1
103. nt the data Example killall with g1 gr1 si on N 100 m mesh 0 10 N si length N x m y sin x line color Oxff copy si to s2 Table of Contents Index 4 5 Plotting program XFBP 71 s2 y cos x line color Oxff0000 first derivative bspline s1 2 1 copy si to s3 difference s3 y y s2 y line color Oxff00 legend error autoscale e bspline setdesc intl int2 identifier construct the int2 th derivative of the B spline of order int1 and interpolate it onto the x vector pointed to by identifier which must be a vector The result is saved in set y Example kill all gi gri si on data xy 00 11 24 end data legend raw data line color Oxf00 symbol style circle symbol fill on line style none N 100 m mesh 1 3 N copy si to s2 bspline s2 1 0 m s2 legend spline order 1 line color Oxff0000 copy si to s3 bspline s3 2 0 m s3 legend spline order 2 line color Oxff00 autoscale e integrate setdesc running sum integral of set This produces the curve I x Sis y u du for each point x in the set upper boundary indefinite integral If you need the value of the integral in Table of Contents Index 72 Chapter 4 Programs Top a script do something like integrate s1 sum y length 1 data datatype datalines end data define a block of data of datatype datatype explanantion xy standard y x grid xynz z x y xynw y x and w x y The datalines depend on the
104. ntains the crystal symmetry From the information contained in this file in and before version 6 basis are recalculated Recalculation happens if in is absent or if the status flag in sym requires an update Normally this is done by FEDIT On update the non default settings of the existing in will be retained unless the symmetry in sym contradicts these settings in which case the default settings are used The code will notify these reset events after update In a standard FPLO calculation run no update action the symmetry settings of in are used even if sym contains a different symmetry Normally if the update function of FEDIT was used the symmetry settings of both files are equivalent If in exists and sym is absent FPLO will extract a valid sym from in this is usually done while invoking FEDIT in contains the major control data for FPLO including a copy of sym except for the the basis You can manipulate it interactively with FEDIT or automatically with the FEDIT pipe mode Please read FEDIT help screens Some information can be modified via XFPLO 2There may be more class 1 files which are not documented here However the normal user is not expected to need them There are some utility programs for the package which use the same file name convention and thus have additional class 1 files e g BANDPLOT These are also not documented here 3When FEDIT is used see the protocol screen after symmtr
105. o be added into a new weight There are two options to do that Either specify a complete label for each weight to be added or specify an element a number of sites and a number of orbitals Optionally a factor can be given which is multiplied to each weight of the corresponding specification before adding all up This is most likely seldomly nessecary If pseudo nonrelativistic projections onto Y m symmetries are created in full relativistic mode Imo projection or using the bwdef mechanism Sec 4 4 25 the default orbital labels contain an additional spin indicator up dn at the end in which case the input in addwei must specify the spin In ordinary calculations the spin is encoded by haveing one band for each spin direction This however is not possible in full relativistic mode hence the explicit spin in the default labels To obtain a complete long list of all labels use FADDWEI p Examples e We have Fe at sites 2 3 4 and 8 oxygen at sites 12 13 14 15 16 and some other stuff We define one weight with name Fe3d one with O2p and one with Fe O all all Fe 3d name Fe 3d atom Fe sites 2 4 8 orbitals 3d all Fe 3d orbitals for sites 2 3 4 and 8 all O 2p name 0 2p atom O sites 12 16 orbitals 2p all O 2p orbitals for sites 12 through 16 one weight sum containing Fe and 0 name Fe O all atom Fe sites 2 4 8 orbitals 3d atom O sites 12 16 orbitals 2p e We have a weight file
106. o ensure working light for all scenes Positive z means that the light sits at or behind the camera in outward direction from the screen Positional lights These lights sit at a definite position in space In the program this position is defined in units of the scene dimensions All coordinates are measured relative to the focal point which is in the middle of the view area and usually in the middle of the physcial scene Positive z coordinates mean that the light sits closer to the viewer than the focal point Negative z coordinates put the light deeper into the scene lighting from behind Positional lights shine in radial rays from the position The positional light at 000 usually sits in the center of the scene at the focus point and shines in all directions The light diminishes the further away the object is from the light which is controled by an attenuation factor given by falloff 73777 where d is the distance The most important coefficient is the constant coefficient which scales the light strength Positional lights have another paramter w which controls the allover distance of the light The real position is given by p x y z Hence the larger w the closer the light will be to the scene Default is w 1 You can get the same effect by changing x y and z by the same factor but w is more convinient Table of Contents Index 4 4 Graphical interface XFPLO 51 Spot lights Spot lights are like positional lights except
107. off inital polarization explicitly i f last action must be q this is the end of the pipe file FORRADO HARRHHAAAHHHAA EHH AA AHR A HHA RHA AHA AHA aH EOF Now execute fedit in pipe mode and use the information of the file pipe just created in dir We made sure that we are in dir since fedit shall act there We explicitely tell fedit to use the fplo executable stored in the variable FPLO to have a well defined state FEDIT p FPLO pipe lt pipe 2 gt tlog 1 gt dev null Check exit return code of fedit there must not be any command in between the check and the command which produced it fedit here The return code is stored in the variable in shell exit 1 means success if ne 1 then cat lt lt EOF Content of log file cat log cat lt lt EOF There was an error in the pipe input Check logfile above or in dir log Table of Contents Index 112 Chapter 5 Automation scripting pipe mode Be aware that the line numbers refere to the file dir pipe EOF exit 2 fi If we are here the input was created in dir according to our setup Now we continue with the next parameter change back to where we started cd ROOT end of input branch else job run branch change into the directory of paramter xx cd dir echo FPLO running in dir now execute whatever is nessecary to launch job in the current directory name dir START example
108. ommands use legendboxcommands for the current specified graph graphdesc tickmarkcommands use tickmarkcommands for the current specified graph Table of Contents Index 62 Chapter 4 Programs e graphdesc irregulartickmarkcommands use irregulartickmarkcommands for the current specified graph e graphdesc graph line width scale exp set an overall line width scale for the current specified graph This affects all line widths e graphdesc graph point size scale exp set an overall point size scale for the current specified graph This affects font and symbol sizes and line widths e graphdesc shapecommands manipulate shapes arrows lines ellipses see shapecommands Example gl linei on line1 line width 2 Top Shape commands In the moment line shapes lines arrows and ellipses circles can be added to a graph First let us define shape descriptors e ellipse int reference to ellipse number int The space between the keyword and the number is op tional Example ellipse3 e line int reference to line shape number int This can be an arrow not just a line The space between the keyword and the number is optional Example line 2 Now we give the details for each shape type Some commands are specific for the particular shape kind others are common e shapedesc on off switch on create it of not yet existing or off a shape Example linei on e shapedesc name string param
109. potential Use the grid oputput sub menu Obsolete since version 9 00 See description of file densgrid in Chapter 3 The output is performed after the potential calculation in each iteration cycle otherwise the potential is not yet defined Use a plot program of your choice to visualize the data e g opendx FPLO cannot allocate memory Ask the system administrator to increase the limits of stack heap and data size of a user job FPLO jobs like other band structure programs need a lot of memory The memory consumption is proportional to the number of k points in the irreducible Brillouin zone which in turn usually is proportional to the inverse of the number of atoms You should check the number of k points you really need to solve the physical question Use number of occupied bands to decrease memory usage I rebuilt the code and gave the executables non default names How can I run FEDIT with the new code Use an option FEDIT p name_of_your_executable Table of Contents Index 120 Appendix This will force FEDIT to work with the executable named after p The executable can be an FPLO BANDPLOT or DIRAC executable Off course the executable must be accessible within the current PATH Q How can I see the progress of the calculation A Assumed that you re directed the FPLO output into a file use the unix command grep last deviation fplo_outfile for the self consistency grep dev fplo_outfile for the fo
110. program is still installed with a generic name since we need the generic name in order for that scripts to work And furthermore the program usually does not change in between versions Table of Contents Index 2 Chapter 1 Introduction 1 1 Installation procedures Copy of your installation path FPLO FPLO14 install README Installation of FPLO 14 00 45 Ulrike Nitzsche u nitzsche ifw dresden de Nov 2013 I Prerequisites What do you need to get FPLO 14 00 45 running At least a Unix system FPLO 14 00 45 is tested under Linux on i386 x86_64 and ia64 architecture with the ifort compiler and it is planned to port it to the gfortran compiler Therefore the code should run in near future on most Unix platforms with gfortran and gcc Test show that gfortran is not as runtime efficient as ifort It is not planned to port FPLO 14 00 45 to any Windows flavour The sources of FPLO 14 00 45 are a mix of C C and F90 code Therefore you need an ANSI conform C C compiler and an F90 compiler For commercial Unix systems AIX HPUX Solaris we suggest to use the native compilers to get best performance Please take care to use latest versions and bug fixes Unfortunately we are not able to test all the platforms and compiler versions Therefore we can only support a gfortran gcc or ifort gcc installation there For all Linux even for x86_64 Opteron systems we recommend to use gcc and ifort10 ifort is the Intel Fortran
111. questions Altogether the simple rule is that in pipe mode there is only navigation to certain positions and entering of data Every other user lt FEDIT interaction will be absent 5 2 We 1 Syntax assume that the pipe input is stored in a file Its syntax is as follows The file may contain comments which are lines whose first non blank character is The file may contain empty blank lines Every single action goes into a separate line A hotkey is wrapped into two characters If perl is used for the input creation the character has a special meaning in perl and must be protected An alternate sub menu lt SPACE gt hotkey is called with a single space followed by the hotkey wrapped into two characters hotkey A hotkey sequence which activates an edit control to enter data is mapped onto a line hotkey data A hotkey sequence which activates N edit controls is mapped onto hotkey datai data2 dataN Example The symmetry menu contains the Wyckoff position definitions which consist of an element name and a vector The hotkey equals the sort number A corresponding pipe input to edit the second sort could look like 020 Co 2 3 1 4 This sets the Wyckoff position definition for sort 2 The comma value preceeding itt Thus 1 4 2 3 1 4 1 4 2 3 1 4 1 4 9 1 4 1 4 1 4 7 is a duplicator of the An edit control may be activated by a search command as
112. rce iteration XFPLO oi set output file name in interface if needed Q Iwant to use less grep vi or other unix tools to work with the FPLO files having a name 7 It does not work A Many new unix tools will interprete the sign as an option flag To use these tools with files specify file instead file on command line Q Ihave started a spinpolarized calculation but the result is not spin polarized A The symmetry between both spin directions has to be broken by hand Set the initial polarization to t You can set the amount of the initial split in the alternative submenu Initial spinsplit Attention If there are already two spin sorts in the density file the program will ask if the splitting shall be skipped which is correct in most cases However in the case discussed in paragraph 5 4 1 a resplit was intended If the job runs in background it will abort as soon as the question has to be answered since a background job has normally no standard input to read from Q I have started a spinpolarized calculation with initial spin split and the iteration jumps around A May be the attractor regions for the polarized and for the non polarized solutions are selected in consecutive iteration steps and so it jumps Depending on the given situation 1 one may try to increase the initial spin split 2 the iteration mixing may be too large Got to alt submenu iteration and decrease it 3 use FSM to p
113. reconverge near the expected moment and release the FSM condition after convergence of the FSM calculation 4 use FSM to scan to whole E M curve expensive but sometimes the only way Table of Contents Index Index Index band weights 10 15 17 18 23 33 51 115 files atpot 25 band 15 17 23 basis 22 bweights 15 17 18 23 33 35 coeff 23 dens 25 dos 22 error 23 fcor 24 fedit 11 25 fkval 25 fval 25 grid 25 har 25 idos 22 imeps 22 89 92 i ldos site nl 22 loi 22 plasmon 26 89 91 points 24 run 23 symmetry 24 tmp 28 addwei 18 35 atcharge 19 115 basdef 18 103 basis 23 101 102 117 bwdef 18 24 34 35 51 cmd 19 coeff 19 116 dens 15 17 23 53 54 102 117 121 densconvert 13 densgrid 20 27 118 119 densmap 18 53 54 dmat_init 17 87 89 in 13 16 53 101 102 115 kp 17 24 ldos 116 mol_charge 115 pipe 98 sym 11 16 53 102 unfold 18 xef 18 52 xfp 18 xstr 18 52 bravais ps 115 dmatedit ini 27 89 grid_dens net general cfg 27 primitive ps 115 tmp 28 getting help 1 10 37 54 initial spin polarization 103 119 120 optics 10 22 26 89 93 programs dirac 10 25 120 dmatedit 10 17 27 29 87 89 faddwei 10 18 33 35 fdowngrad pl 13 fedit 10 foptics 10 89 91 92 fout2in
114. responding action becomes the buttons default action So pushing the button will execute the recently chosen action Table of Contents Index 4 4 Graphical interface XFPLO 39 Moving in the sceene The 3D view has extensive mouse input actions Trackball rotate Hold down the left mouse button and move it around The rotation is not commutative So after a while one gets a pretty good feeling for orienting the sceene Circle rotate Ctrl left mouse button 2D rotates the sceene around the center of the scene Pan Move middle mouse button or Shift left mouse button will move the scene Zoom the mouse wheele or the right mouse button or Ctrl Shift left mouse button will zoom the sceene in and out Default views Ctrl 1 Ctrl 4 will set a default view angle rotation around the object center After moving the sceene center does not coincide with the object center Default pan Ctrl R will reset the pan and zoom such that the object basically fits into the viewport This is not allways prefect though Canvas size The canvas or view has by default a fixed size This comes in handy if several similar pictures have to be created The canvas size can be set with a menu Ctrl V or by unlocking the canvas by clicking the lock icon in the lower left corner of the window Then window resizing will resize the canvas as well One can lock the canvas at any size 4 4 5 Atom distances and angles Menu Tools gt Measure or hotkey M will open the me
115. rsion lt 9 07 includes a subtle step which will be explained here in detail The density file information has been enriched in several versions If one would use the file as it is with an older FPLO version the density would be interpreted in the wrong way To avoid this it is nessecary to map the new density onto the old file format which can only be done with an FPLO version belonging to the density file gt 9 07 The nessecary steps are 1 Edit the file densconvert put in the main version number like 9 or 7 2 Run the FPLO corresponding to the density file It will stop after the conversion 3 Delete densconvert otherwise the program might get confused Important fdowngrad pl tries to do these steps for you This will only work if you have the proper FPLO version idealy the one which has the version number of the files to be downgraded If everything fails you still have the backup In the worst case you need to re iterate the density This basically results in the destruction of the already converged density Bi Pitfalls Some information from files of newer version may be invalid in older version executa bles This is seen if the older version FEDIT is used on the downgraded files at least on exit there will be a message Correct the input and rethink if you really did what you wanted to do Example Downgrading a full relativistic input say version 4 00 to version 3 00 where full relativistic mode i
116. ry magnetic field needed to set the FSM moment dBfsm the change of the auxillary magnetic field needed to set the FSM moment 4 2 2 This is for controlling what s going on in full relativistic FSM calculations Categorized data Several modules write their output with a prefix in order to easily extract the data E g the topological insulator module prefixes all output with TI In order to grep it and to pipe it to a pager or save it to a file you can do something like or or grep TI out less grep TI out more Table of Contents Index 4 3 Adding band weights FADDWEI 33 grep TI out tee tidata or grep TI out gt tidata Possible prefixes are listed in Table 4 1 Module Prefix Comments Forces FORCES Topological Insulator TI Optics OPTICS Molecular fatbands FATBANDS Normal iteration information SCF Force iteration information FORCES Preparing basis potentials vatom Wyckoff number Only shown if e g vatom1 verbosity level gt 4 Start density preparation startatom Wyckoff number e g startatom1 Table 4 1 Module output prefixes 4 3 Adding band weights FADDWEI Band weights are created if the bandstructure plot and weights options are set in FEDIT This will produce bweights The bandplto submenu of FEDIT contains the option to de fine a coordinate system for the orbitals to project on transform axes In full relativistic mode additonally a projection onto quasi non
117. s Index 98 Chapter 5 Automation scripting pipe mode 7 9 10 In interactive mode the user enters information by typing keys in pipe mode the user input to FEDIT is read from standard input stdin This input may e g be stored in a file or come from a here script within a shell perl script In interactive mode the user feedback is what is seen on the screens in pipe mode the feedback is written to standard error stderr So it is good practice to redirect stderr to a file and to redirect standard output to dev null The screens on stdout will change so rapidly that they are useless Let us assume that the input for the pipe mode is stored in the file pipe The prefix indicates that it is an essential input file A good way to feed the information contained in pipe into FEDIT in a shell environment would be cat pipe FEDIT pipe 2 gt log 1 gt dev null or FEDIT pipe lt pipe 2 gt log 1 gt dev null Both commands have the same effect a The first command uses cat to write the content of pipe to stdout which than is redirected to the stdin of FEDIT via the unix pipe command That is the origin of the name pipe mode The second command uses the unix tool for redirecting the stdin Here the content of pipe is directly written to the stdin of FEDIT b The editor is given the option pipe to setup the mode c The stderr is redirected to the file log The naming is up to the user howe
118. s file can be a good starting point for a modified structure call it B However since the structure of B determins the dens file of B the dens file of A cannot be used in B You can use XFPLO to define the file densmap We assume that calculation A exists and that the structure of calculation B is already set up in and sym exist 1 Go into the directory of the the new calculation B 2 Call XFPLO in to display the structure 3 Open tools density maper 4 Click button Open old structure and select the in of directory A This will open a new structure view this time of A 5 In the mapper table click on an atom of new structure B The atom will be highlighted Now click on the atom fo structure A whose density shall be compied onto the selected B atom in the dens file to be created Table of Contents Index 54 Chapter 4 Programs 6 You can use the Copy this atom button to copy this definition to all B atoms with the same element Proceed with all B atoms which have an equivalent in the A structure You can leave some B atoms un mapped in which case a default starting density for these missing atoms will be produced by FPLO You can also open other old structures and map atoms from there 7 Save the file in the directory of calculation B name densmap 8 Quit XFPLO 9 Run FPLO in the directory of B until it stops after creating a new dens 10 Zip or rename or delete densmap 11 Yo
119. s not available will leave the relativistic mode data untouched in in But this is Table of Contents Index 14 Chapter 2 Version control invalid input in fplo3 00 6 Calling fedit3 00 6 and executing quit save will result in an error message about an invalid value of the variable relativistic Go to the relativisitc select box and select a proper option Now you can quit save and you have valid input Table of Contents Index 15 Chapter 3 Files 3 1 General The files used by FPLO are classified into 3 major classes 1 Files which contain input or both input and output data and which are nesseccary for a succesful restart of a previously converged calculation These have the prefix One should not delete these files nor use them for different calculations with different parameter settings A safe rule is each calculation is done in a seperate directory One may copy all these files into a new directory modify the input with FEDIT and start a new calculation This is especially usefull in the case of slight changes of some parameters in which case the density of the previous calculation is usually a better starting point than the atomic density created in the very beginning of a calculation if dens is absent If however the number of sites in the unit cell or the type of elements is changing an initial density is needed see FPLO output 2 Files which are mainly output files and which are not nessecc
120. selected by looking for filenames containing fplo in paths defined by environment variables such as PATH or in selected directories or explicitly specified files This dialog allows to compile a list of such search patterns The actual list of executables returned by the search algorithm in the run dialog puts the executables matching the version of the current in file the best at the top of the list If there has been a previous run the program remembers the executable used for this in and selects it Otherwise the best match is selected 4 4 23 Themes Some data are more generally useful than just for a single session Among them are atom properties and lighting The atom properties are explaind in a separate section The save button opens a save dialog If the save button is pressed the current light settings is saved under the name given in the combobox At the same time this theme is set to be the default light theme for each session which does not provide previously saved light settings loading in sym or starting fresh until changed again The Combobox allows to edit the name of the theme only when save pressed You can add a new theme and delete any theme but the first The load theme dialog Table of Contents Index 50 Chapter 4 Programs allows to select an existing theme and load it into the current light dialog At the same time the current theme is set as the default for each session The themes are s
121. shed Normal The calculation did what it was ment to do and achieved the goal Some actions terminate the program before self consistency and this triggers a normal termination Error Something happend In many cases there is a cure for the problem Crash This is really a bad case The Keyword may be checked automatically with the help of unix tools The explanation string gives a rough idea what happend 6 Have a look at example scripts in the distribution on how to extract certain data from the output 7 Now you are ready and may modify the script to change some settings and re run the series if nessecary Take care of all points mentioned so far 5 4 Advanced features 5 4 1 Initial polarization inital spin split Some times you may encounter a situation where it is nessecary to repeat an initial spin split for a series of calculations since for example the calculations were started spin polarized with an insufficient split and run back to a non magnetic state Instead of discarding all calculations 4Except a bug occured Table of Contents Index 104 Chapter 5 Automation scripting pipe mode done so far it is better to force a new inital split on the pre converged density But we face the situation that there are already 2 spin sorts in the density files and thus another inital polarization would urge FPLO to pose the question Do you want to skip the possibly repeated initial spin splitting Normally the ans
122. t the variables FPLO and FEDIT in fscript to point to the fully qualified executable names of your instalation Make sure that the PATH is properly set so that the executables may be called in your environmet Then execute fscript and answer y The directory structure described at the end of the script should have been Table of Contents Index 114 Chapter 5 Automation scripting pipe mode created now Next execute fscript r and answer y Now the calculation is running in sequence Wait for it to finish Test conver gence via grepfplo p a0 m it Check termination status via grep plo p a0 m term Collect total energies in file named e via done in the script with option r grepfplo p a0 m EE tee e Plot file e with e g XFBP if you want to The old scripts gr are part of the installation and should be available if your installation procedure succeded But now you can use GREPFPLO instead Table of Contents Index 115 Appendix A Summary of Changes FPLO14 iL SO QO A SP Se oa Oe RS J jH E 12 13 14 15 Internally a correction for diverging non spherical density parts in scalar relativistic calculations was added which leads to slightly changed total energies as compared to previous FPLO versions Multiple compilation branches possible install MMakefile 1 See Sec 12 New tools see Sec 9 The basis can be changed 18 Density mapping Sec
123. t we changed the table for the onsite orbital momentum to show entries for each site not each sort This is repetitive information but more consistent with other tables Geometry optimization of internal parameters Wyckoff positions via forces Flexible grid output of density spin density and potential for visualization Now in an FEDIT sub menu and with opendx output Increased performance for larger cells and heavier atoms Generalized Gradient Approximation GGA Scalar relativistc version in Koelling Harmon style Finite nucleus has been implemented for upcoming use with EFG calculations Re implementation of VCA Test version of Wannier functions implemented Currently the basis is predefined The user is not expected to have to change the basis The basis is fixed therefore the old basis optimization is discontinued New potential construction and local orbital integration with higher accuracy Molecule Cluster extension Major rewrite of the code Forces but not geometry optimization modeul yet 01 07 2005 file 1dos is obsolete now added to FEDIT menu automatic Ewald parameter and Fourier component choice implemented 1 2 3 4 5 Orbital moment output for full relativistic calculations Experimental Core confinement for 4f systems minor changes in atom potential to increase stability Table of Contents Index A Summary of Changes 117 01 07 2004 F
124. ter 1 Introduction This document shall help to understand the FPLO package We adopt the following notions Text in typewriter style refers to unix commands FEDIT options file content and such things Text in blue typewriter are names of files e g in The special symbols FPLO FEDIT are placeholders for the actual version related full names of these programs if applicable Example You have installed the binary fplo14 00 45 and related binaries Then the unix command example FEDIT pipe lt pipefile 2 gt t log 1 gt dev null means fedit14 00 45 pipe lt pipefile 2 gt t tlog 1 gt dev null for your installation In order to avoid confusion the installation process discontinued to create links with the generic names fplo fedit and so on after version 4 or so The new policy is to call the programs with their full names Beware that the full name may include a platform specifier and even a user defined build branch name to use multiple architectures with a common file system Hint Every important output produced by the FPLO package contains the version number of the program which produced the output External materials mostly additional information files and help screens from program parts are Help marked with a bar at the side like for this paragraph 1There is an exception the program FPIOTEST which is used to manipulate input files on a basic level usually from inside maintenance scripts This
125. th N x mesh x0 x1 N y exp x a w 72 2 3 m1 moment s1 1 x0 x1 m2 moment s1 2 x0 x1 calculate the normalized width wi sqrt m2 m172 echo wi wi gri irregular tics on iticl type x major itici position mi itici length 1 itici label side opposite itici label mi itic2 type x major itic2 position mi wi itic2 length 1 itic2 label side opposite itic2 label wi itic2 line style dash autoscale e exp we can use parentheses around any expression Example a b c e function exp Table of Contents Index 82 Chapter 4 Programs function meaning function meaning function meaning sqrt x Jz sin x sin x asin x arcsin x abs x z cos x cos x acos x arccos x exp x e tan x tan x atan x arctan x 4 3 log x log x cot x Tats 1 gt 0 log10 x log jo x theta x 0 1 0 lt 0 e function exp exp function meaning min x1 x2 min 21 12 max x1 x2 max 2 2 sign x1 x2 21 sign z2 atan2 x1 x2 arctan 2 7 7 e expl exp2 exp1 raised to the power of exp2 e exp exp2 e ezpl exp e exp exp Top 4 5 2 GUI 4 5 2 1 Plotting window Use the right mouse key on objects and double click depends on where you do this Check out the mouse button tips Fig 4 2 If the zoom buttons on the left are used some of them change the cursor into a corss hair shape This means that the corresponding function is on To cancel the f
126. the fill color command does work here i e closed arrow heads allways have fi11 on If an empty head is required use fill color Oxffffff white linedesc arrow cap position none start end both set the position of the arrow head or cap on the line shape A cap is a little runding off at the end of the line better visible if the line width is larger linedesc arrow style open closed open arrows are made of lines closed ones are haveing a filling Table of Contents Index 64 Chapter 4 Programs linedesc arrow size sharpness exp set the size or sharpness of the arrow head linedesc startlend exp exp set the start and the end of the line shape refers to the specified coordinate system The current settings of existing shapes can be loaded from the insert menu in the script editor Top Text box commands Text boxes are used for axis labels but can also be placed freely in the graphs They belong to a particular graph The special text boxes like axes and tick labels can impose restrictions on each others placement which are used to keep them at reasonable distance from each other Text boxes have an origin with respect to which the position is defined Textboxes are identified by a descriptor Now textbox int the general text box number int The space is optional Example textboxi Hor textbox 1 title subtitle xaxislabel yaxislabelloppositexaxislabel loppositeyaxislabel one of the
127. the installation process which is usefull on heterogenous clusters where different compilations for different architectures are needed This is achieved by adding the option 1 to the call install MMakefile 1 during installation Read the install README Sec 1 1 file Every major input file contains its own version number Every executable has its own internal version number To avoid problems one usually cannot use files with programs of different version There is a simple rule The version number of the code is changed whenever input has changed If only the release number has changed the input is not altered Normally changes of the input consist of adding something In rare cases the structure changes For this reason it is not recommended to manipulate version numbers of files by hand 2 1 Upgrading If the version number of FPLO has been increased it is rather simple to upgrade the old files FPLO upgrades the files in the working directory automatically if they have older version num bers Just call FEDIT or FPLO and have a look at the output If FEDIT is used it will ask the user before performing the upgrade while FPLO will do it without asking Attention We strongly recomment to copy the whole directory assumed you organize differ ent calculations in different directories before executing the upgrade The reason is that the numerical results between different versions may slightly differ due to numerical changes im
128. tiple builds of the same FPLO version go to Illa In all other cases go to IV Advanced Installation III Simple Installation on Linux with ifort or gfortran as F90 Compilers You are in the directory FPLO14 00 45 install To create the appropriate Makefile for your architecture type sh MMakefile You will be asked if f90 and gcc g are your favorite compilers Answer the first question with either ifort or gfortran and the second third questi with enter Table of Contents Index 1 1 Installation procedures 5 If ifort is used it comes with the MKL library The next question is if you want to use the MKL librarie s eigenvalue solver Try answering yles The installation tries to find the mkl path If it does go on If it does not find it you will have to setup the linkage yourself or restart MMakefile and answer n o which results in using FPLO s inbuild eigenvalue solver If you want to setup the linkage yourself the MODULES Makefile contains MKLLDFLAGS if MKL was requested by answering yes as explained above Find out your MKL installation and edit this variable accordingly After all questions are answered there will be a lot of system specific output but you do not need to bother about it unless you suspect trouble Now change into the FPLO14 00 45 directory Start the compilation procedure and install the executables in FPLO bin cd make make install Under certain circumstances it can be necessar
129. tored in xfplo lightthemes ini 4 4 24 Lighting Lighting is a subtle issue The program comes with a standard lighting which works for all scenes There is an option to define and save predefined lighting which gets reused unless xstr or xef files are loaded they contain their own light settings Themes can be easily E For starters you can define the background color and the global ambient light Ambient light is lighting the scene evenly Use it with caution Try setting it to 1 and see what happens loaded via the theme load and save buttons see LightThemes There are three different sorts of lights All lights have a diffuse color which is diffusely reflected according to the angle between the surface of an object and the light position Each ligth can have ambient light which usually is better set via the global ambient light The last is the specular light which defines the reflection spots The effect is defined by the specular color of the light and the specular color of the objects material Directional lights Directional lights shine from a certain direction given in the position spinboxes The light comes from an infinitly remote point and has parallel rays So it lights all surfaces in the same angle It is well suited for achieving a basic lighting Displacing it away from x y 0 0 make the light spot if specular color is not black appear sideways The z coordinate is relative to the camera position t
130. ty grid density plots Experimental use secondderivative on off decide the use of second derivatives for grid density plots Experimental setcomment string set the set comment of the current group set Set comments denote where the data came from This is mostly used in the xfp files which get saved and loaded by XFBP Weight commands Weight commands determine the appearance of individual weights of groups or sets The internal organization of weights into groups is a bit confusing As long as your weights came from an FPLO bandweights file it should work alright Weight descriptors can be made current via a with command or by using a weightdesc at least for the first command which belongs to a particular weight Examples wii on plotorder 1 name yx or with w11 on plotorder 1 name yx weightdesc on off switch the weight on or off Note that if the current weightdesc is invalid but some other descriptor is valid this command switches the currently valid graph group set Example with g1 on we switched graph 1 Table of Contents Index 74 Chapter 4 Programs with gr1 w2 implicit gl explicit gri and w2 on now we switched weight 2 e weightdesc plotorder int the weight with the higher plotorder gets plotted later e weightdesc name string parameter rename the weight This affects the legend entry Note that a name change also means that the weightdesc w weigthnam
131. u can now start the B calculation with the freshly mapped dens file Note that only the spherical part of the local site densities are copied during mapping Hence the created mapped density is not nessecarily a good starting point 4 5 Plotting program XFBP Use this to plot band structures DOS and stuff like this There are help screens main window and Script editor Transform Dialog which explain basic operations 4 5 1 Scripting Contents The Transform Dialog is actually a script editor where XFBP commands from the file descrip tion language and some more commands can be used The commands can be saved to file or loaded from file extension cmd To get familiar with the commands you can use the insert functionality of the editor We also recommend to look at the xfp files save the current plot xfp not the current script and look at the xfp file We try to describe the scripting language in the following including examples To copy these examples into the script editor select and copy them via Ctrl C and paste them Ctrl V into the script editor The language is made of statements Each statement is a single line In the following optional parts of a statement are enclosed in square brackets A construct like a b c means that at this position in the command either a or b orc can be used If parentheses and appear without a between them they are literals which means you have to t
132. u of FEDIT It should contain zeros at least near the origin For larger distances the summation of all shape functions may be incomplete densgrid See densgrid 3 4 File class 3 These files have no prefix dmatedit ini DMATEDIT saves the local axes and stuff in this file 4 6 grid_dens net general cfg These files can be created by the new grid output module They define the gridded data structure and an opendx program to display it in opendx This is explained in the grid sub menu bravais ps primitive ps Created in the initial part of the FPLO run before the density is read Contains a postscript picture of the bravais primitive cell vcell site ps Obsolete since version 6 00 Created in the initial part of the FPLO run before the density is read Contains a postscript picture of the voronoi cell of site site Table of Contents Index 28 Chapter 3 Files 3 5 Directories FEDIT creates uses a subdirectory tmp in the directory where it was called to perform input file updates This directory may be deleted after use of FEDIT or at the end of the calculations In newer verions FEDIT tries to delete it itself 6Sombody will argue that we should use the systems tmp directory May be But our way of doing it is independend of the system settings Table of Contents Index 29 Chapter 4 Programs Some of the programs are explained here 4 1 LSDA U The new basis since version 7 sometimes r
133. ull relativistic mode implemented not for CPA and LSDA U New internal mesh settings for increased accuracy Accuracy improvements in various places CPA and LSDA U work together not full relativistic Basis orbital grouping implemeted for enhanced stability and avoiding of fixed xo of Ob ae ee Large scale code restructuring in symmetry treatment in order to implement the full relativistic mode 7 Format of dens hanged 03 03 2003 1 New shape function implemented which should make voronoi cell merging obsolet This has an influence on the total energy within the mHartree range 2 New spherically averaged crystal potential orbital calculation introduced which now is the default This changes the basis definition and therefore the values of the optimum xo It results in a change of total energies For 3d metals the new basis is a bit worse than the old However inclusion of 4d polarization states will as before converge the basis to a high degree For more open structures like oxides the new basis scheme is more stable and in many cases better 3 CPA implemented 4 LSDA U implemented 31 Oct 2002 1 A single step calculation niter 1 will not overwrite the dens and basis files 2 A bug in the symmetrytest is fixed 3 Enhanced accuracy in the twocenter integrals 10 Jun 2002 1 Change in scalar relativistic definition Tiny total energy differences lt 1 mHa expected 2 Kinetic energy corre
134. unction use right mouse click Hotkeys zoom in Ctrl zoom out Ctrl autoscale all Ctrl a autoscale x Ctrl x autoscale y Ctrl y Table of Contents Index 4 5 Plotting program XFBP 83 scroll Ctrl left Ctrl right Ctrl up Ctrl down Hover with the mouse pointer over GUI elements to get tooltips eats abe current graph mouse button tips Figure 4 2 The botom of the main window with current graph indicator and mouse button tips To make a graph the current graph double click on empty space in the graph far enough away from sets and other objects If several graphs overlap where you double click the current graph is changeing everytime you double click loop through all graphs under the mouse cursor You can also double click on empty space outside of any graph to loop through all the graphs The current graph is displayed at the buttom of the window Fig 4 2 4 5 2 2 Scripting window Start search via Ctrl F type the search term use backspace for corrections Hit Ctrl F to find next hit If end of script is reached colored search bar hit Ctrl F again to go back to start searching at the beginning of script Use any cursor movement to cancel search mode If Ctrl F is hit to initiate search hit it again to bring back the previous search string if it exists 4 5 3 Logarithmic plots In log scale invalid data points are droped from all sets before plotting For ellipses in world coordinate units th
135. ver our choice follows the rules explained in Chapter 3 The indicates that the file is not essential and may be deleted after a succesful run d The stdout is redirected to the unix device dev nul1 which just means to discard it dev null is a 100 information sink The return code of FEDIT should be checked and the script aborted if needed to intercept input errors FEDIT sets the shell exit return code as 1 on success other on error The exit return code must be checked immediately after the command which returned it Any shell action in between changes the exit return code The logic of the pipe mode is such that the user has to feed hotkey data sequences and menu hotkey sequences into FEDIT as he would in interactive mode The user creates key sequences in the pipe input which navigate through the menus as if it would be an interactive session This includes the x hotkey to leave a sub menu It excludes the x hotkeys of information screens as described above The main reason is that those Table of Contents Index 5 2 Syntax 99 screens are context dependend If there is any invalid input in the pipe file the editor will abort unsuccesfully The reason for the failure is printed to stderr which is accesible as explained above To create pipe input just use the editor interactively and write down or remember all hotkeys which are pressed to complete the desired editing except the information screens and
136. wer would be y since mostly one just forgot to switch off the inital polarization But in our situation the answer would be n which forces another split What we really want is to restart the calculations in a new attractor basin Now the problem is that usually the FPLO jobs are started in a background mode In such a case there is no user to answer the question and so the job will crash due to the fact that it tries to read from stdin which is not present in background mode If the job is not running in background it will hang and wait for the answer Imagine you started the script before weekend and come back at Monday and it still is waiting for the answer or crashed There is a way to circumvent the problem One provides FPLO with the nessecary input on stdin If the program is not reading from stdin since the question did not arise the stdin will just be ignored and no problems occur But if the question arises the proper answer is available and the program continues There is an easy way to do this In the script which actually lauches the job there will be a line like FPLO 2 gt dev null gt out We have to change it into FPLO lt yes 2 gt dev null gt out or cat yes FPLO 2 gt dev null gt out where the file yes has to be created before by the script in the directory where FPLO is running This file contains a single line with the proper answer y to skip the split in all most all cases or n
137. with labels all Fe all O and K s created by some other tools Lets create one weight with them all summed up but with the all Fe weight being multiplied with factor 2 name all labels all Fe fac 2 labels all 0 K s e We have a full relativistic calculation and created pseudo non relativistic Yj projections Weights of Fe 3d are obtained via Table of Contents Index 36 Chapter 4 Programs name Fe_up atom Fe sites whateversites orbitals 3d spin up name Fe_dn atom Fe sites whateversites orbitals 3d spin dn name Fe atom Fe sites whateversites orbitals 3d spin both e We want all orbitals of Fe site 2 This would add all orbitals whose labels start with Fe 002 including all spins for pseudo nonrelativistic weigths Tf you want the spins separately add the orbitals explicitly all weights whose label reads Fe 002 name All Fe atom Fe sites 2 orbitals all all essential spin dn Fe orbitals from pseudo nonrelativistic projections name all Fe dn atom Fe sites 2 orbitals 3s 4s 3d 4d 4p spin dn The way the program works is to assemble all labels El site orb spin which can be created from the definition and sum them with optional factors The resulting labels must exist int he file header If the labels keyword is used the file header must contain these labels Quotes or can be used to include spaces into names and labels but they are not needed w
138. xt name keyword or end of file is met e labels list_of input_weight_files_labels fac number extract and sum all weights corresponding to the labels given in the list These labels must appear in the input weight file header Optionally a factor can be specified which is multiplied to each resulting input weight before adding them all up e atomelement sites list_of_int_or_ranges orbitals list_of_orbitalnames spin up dn down both fac number select all input weights with labels El site orb spin multiply them with the optional factor and add them to the output weight defined in the previous name clause The site list can be a list of integers are ranges e g 4 8 Orbital names can be nl selects all orbitals nlm Example 3d results in 3d 2 3d 1 3d 0 3d 1 and 3d 2 nlm select orbital nlm Example 3d 0 results in 3d 0 the plus sign matters nlj select all orbitals nlju Example 3d3 2 results in 3d3 2 3 2 3d3 2 1 2 3d3 2 1 2 and 3d3 2 3 2 nljm select orbital nlju Example 3d5 2 3 2 results in 3d5 2 3 2 all select all labels which are specified by the atom and sites keywords resulting in labels El site Note that the orbtial name nl will select the non relativistic names If you want to add the whole 3d shell in a full relativistic case use 3d3 2 3d5 2 to get the whole nl shell 4 4 Graphical interface XFPLO There are help screens which explain basic operations in most places 4 4 1 Introduction
139. y directory it will imediatly terminate with a message telling that it created one of those communication files On the next invocation it creates standard input files and again terminates All this is not seen by the user if he uses FEDIT Important To save a calculation it is sufficient to save all files of class 1 with the prefix see Chapter 3 If one uses such an archived calculation later to say create some additional output data the first call to FPLO would stop as described above unless FEDIT was used before So dont be afraid if the code exits stating that it created the communication files Just restart it and everthing will be fine These are command line options BANDPLOT status variables in the input files sym and deletion of certain files Table of Contents Index 12 Chapter 2 Version control Chapter 2 Version control The package uses rather strict version control rules A version number has the form x xx where x is a placeholder for a digit Furthermore there is a release number which has the form x A full version release number is the version number followed by a followed by the release number like in 14 00 45 which means version 14 00 release 45 Additionally a string is attached to the executable names in order to differentiate between different architectures e g 1386 or x86_64 Optionally the user can chose to add a specific name at the end during
140. y to clean up the source tree first e g if you compiled FPLO 14 00 45 previously on another architecture accessing the same file system make clean make make install Now FPLO 14 00 45 is ready to work To simplify its use add the directory where your executables reside to your PATH for sh users PATH HOME FPLO bin PATH export PATH for csh users setenv PATH HOME FPLO bin PATH Table of Contents Index 6 Chapter 1 Introduction To make this permanent for the next login you have to add this line to your profile or login csh respectively For bash bashrc and for tcsh tcshrc should be the correct places For local specifics you should ask your local system administrator Now you can read the Getting Started to learn how to perform calculations If you want to play with compiler options go to IV Advanced Installation IIIa Simple Installation on heterogenous Linux clusters If you need several compilates for different machines on the same cluster do the following Go into the directory FPLO14 00 45 install To create the appropriate Makefile for your architecture type sh MMakefile 1 enter the build branch name when asked e g machine name and answer the next question with yes if the executables shall have the branch name appended at their end Now go one directory down and make the specific stuff Note that branch name is a place holder for the actual name you gave during the MMakefile invo
141. y update Table of Contents Index 3 2 File class 1 7 dens contains the density contributions of all sites in terms of radial functions which are the coefficients of the angular momentum expansion of the overlapping site densities This file serves as input and ouptut for FPLO It is created by means of a simple atom like calculation on FPLO startup if not yet existing The density file may be re used in other calculations often a better starting point than the atom densities if the number of sites in the unit cell and the type of atoms are equivalent dmat_init contains the occupation number matrices for LSDA U This file s content is duplicated in dens so dmat_init can get lost However if it is present it will overrule the information contained in dens When FPLO runs it writes updates this file with the current occupation number matrices Its main purpose is to present the data in an easily editable format in order that one can manipulate the initial occupation number matrices to drive the calculation to one of the possible local LSDA U minima The format is quite unrestricted however not fool proof So be careful when editing In any case this file will be recreated in the next FPLO run If you want a fresh copy just delete it New DMATEDIT can be used to manipulate this file in order to set up starting conditions for meta stable solutions This program allows to rotate the local axis in which the orbitals are defin
142. ype them example sin x They will be set in bold face in the command description Similarly square brackets and can appear in vector element constructs example s1 x 6 12 5 Table of Contents Index 4 5 Plotting program XFBP 55 In the following key words are denoted by keyword They are not case sensitive Values are denoted by value There are different values e sub commands like linestylecommands e expressions like exp which can be numbers variables parameters and some other con structs They evaluate to scalars or vectors e strings which are used for file names and text They must be enclosed within double quotes example read xny dos total read bandweight bweights e parameters are values defined on the command line via option a and available in the script editor via parametername Example Create a command file t cmd with the content kill all read xny pp with g1 gr1 s1 line width w legend leg title Density of states From the command line call xfbp t cmd a pp dos sort001 a leg Fe a w 2 Of course you have to make sure that there is actually a file dos sort001 for this to work Important when graphs groups sets or weights are referenced in the script they will be made current which means that they will be remembered until the next such explicit reference makes another graph the current object This allows to skip these specifiers in many contexts
143. ze it s special purpose The visual properties can be set The visibility can be toggled not the special hotkeys for the first three cells The add CTRL I Insert and delete CTRL D Delete buttons are active when in the focus is in the cells section of the Annotations list view 4 4 18 Fog Dialog Fog can be added to the sceene For perspective view linear fog is best The other fogs can make the scene to appear totally white The color is probably best set to white The fog is determined by parameter Exponential Gaussian The clearness decays with an exponential or gaussian of decay rate density Table of Contents Index 4 4 Graphical interface XFPLO 47 Linear The scene is clear at near and becomes foggier up to far where the fog has the full fog color far can be larger than one which means that the fog will not reach maximum saturation at the object being furthest away The closest object is at 0 and the furthest away one at 1 4 4 19 Atom properties Atoms can have colors and radii The Tab Themes allows to define different themes con taining default properties for each element The button Reset to app default resets the whole table of the current theme to some standard values The Accept Close but ton saves the changes and makes the current theme the default for all actions which require atom properties like adding Wyckoff positions to the Symetry Dialog or opening FPLO in

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