Full Potential Local Orbital Minimum Basis Bandstructure
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1. and must be called in the main menu So you need to virtually navigate back to the main menu This is to assure proper cleanup 4 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 editing 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 4 3 How to set up automation 23 2 Call update with the hotkey This will2. UNIT CELL CREATION part Atom sites kp If this file is found by FPLO the bandstructure written to band is calculated at the points given in kp The points are given in units an thus i e for bcc 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 xfsf to reduce file size 12 Chapter 3 Files 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 xfsf 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 coeff If this file exists the coefficients of the reduced valence problem HC SCE are written to the file coeff The file coeff may be empty Attention The full wave function is constructed from this information and from the core and core valence contributions which are not contained in coeff atcharge Somebo
3. v a g A x 3 3 File class 2 15 atcor sort spin tatval sort spin Created if option PLOT_REALFUNC is switched on Contains the effective potential used in the Hamiltonian of the radial atom like equation for the calcu lation of the basis orbitals MED ens i 2r spherical smoothed y eryst J spherical is the spherical average of the crystal potential around the considered site The potential actually used and contained in the files is a smoothed version of V V pot site spin dens site spin vxc site spin har site spin ewp site spin vat sort spin Created if option PLOT_REALFUNC is switched on All these files contain the an gular momentum components They contain e The potential contributions of site site The 0 part is multiplied with om So it starts at Z nuclear charge at the origin e The density contributions of site site The L 0 part is multiplied with YArr So it integrates to the electron number belonging to the respective site e The shaped vxc potential contributions of site site e The hartree potential contributions of site site e The shaped extended ewald potential contributions of site site e The offsite contributions to the smoothed spherically averaged crystal potential around Wyckoff position sort excluding the contribution from the site itself The spherically averaged potential sum of onsite and offsite of all sites has a maximum n
4. 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 3 2 File class 1 9 sym contains the crystal symmetry From the information contained in this file in and 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 You can manipulate it interactively with FEDIT or automatically with the FEDIT pipe mode basis contains the basis definitions This includes the definition which orbitals enter the calcula tion core semi core valence polarization and the inital definition of the compression parameters
5. 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
6. avoid destruction of self consistent xy on later calls to the script 8 An edit control may be activated by a search command as in interactive mode This is done by Isearch string data This will look for the first occurence of the search string in the current form and if this 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 9 An edit control which is toggling 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 explicetly This assures a defined state of the input after completion a logical values may be t or f 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 mode 4 2 Syntax 21 Example To select the option NO_SYMMETRYTEST in the options submenu we may use the search tool NO_SYMMETRYTEST or to deselect it use INO_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 discoura
7. 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 4 5 Example 35 cat log cat lt lt EOF There was an error in the pipe input Check logfile above or in dir log 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 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 36 Chapter 4 Automation scripting pipe mode 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 without a repeated split and does nothing otherwise See manual echo y gt yes cat yes FPLO 2 gt dev null gt out END example change back to where we started cd ROOT fi end of xx loop don
8. i e n nt spinup print majority density potential spindown print minority density potential 3 type density potential density plot density data potential plot total potential data 3 2 File class 1 11 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 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 i Remark If some grid point falls onto an atomic position the onsite contribution of this atom is ne glected since relativistic densities diverge at the nucleus s 1 2 orbitals diverge Same holds for the potential relativistic or not and p 1dos Obsolete since version 4 01 because input was moved to FEDIT bandplot menu To create m 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
9. installation See installation instructions in FPLO install README for more information There are 5 binaries and a number of scripts The binaries are the following 2 Chapter 1 Introduction FPLO The bandstructure solver for the Kohn Sham problem of bulk systems It is amonolithic 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 FEDIT 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 which explain a number of aspects Please read them FEDIT has a pipe mode which is designed for automatic input man agement It allows manipulation of input files by scripts without messing up the input structure BANDPLOT 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 DIRAC The standalone atom solver spherical atoms This solves the 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 FPIOTEST A utility for input manipulations This is mainly used by the scripts of the distribution 1 2 Input structure The input files
10. 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 t 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 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 suffix like fpl05 00 18 It will not use the generic name fplo Q How can I save memory FA 39 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 2 For large compounds the number of k points in the Brillouin zone may be reduced Conver gence with the number of k points has always to be testet I want to m
11. reset certain data of the in and basis files Never forget this point Most of the settings will remain unaltered All calculations 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 Remember 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 achieved with a single line assume we are in main menu el next line will call the reset action e we are back in main menu now 5 Now enter all input data except symmetry data which differ from default input 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 calculation Check if everything is fine Converge the number of k points and F
12. state is really well localized you may set xo to 0 0 means no compression infinite xp Q Istarted a calculation including higher states into the valence set polarization states The normal states like Fe 3d which where stable before are now expanding producing instable results A 1 Check if there are semi core warnings in the output If so obey them Example Fe with the basis 1s2s2p3s3p 4s4p3d4d The semi core states 3s3p which are treated as core states here do heavily overlap This produces a conceptual error which corrupts the assumptions for the optimiza tion process Include the 3s3p semi core orbitals into the valence set semi core section with fixed xo or via grouping It will work altough a bit slower B _Summary of Changes 41 2 Check what happens to the polarization state It almost certainly must be grouped with some other state e g with a state with the same orbital momentum quantum number and next lower principal main quantum number 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 di
13. the file idos These are like the dos files but with the integrated DOS ldos s 1 These files are created if required see page 11 and contain the site and m resolved DOS The file numbers are running indices the real site and m numbers are written in comments inside the files 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 Example the notification that core states have to be treated as semi core states 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 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 FEDIT bandplot to produce the related pictures from them 5This will use BANDPLOT to create a Postscript file 14 Chapter 3 Files point
14. use a special syntax which has some aspects in common with the C programming lan guage 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 con tains 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 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 in FEDIT 1 2 Input structure 3 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 exce
15. xp 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 xo while FPLO is running So be aware if FPLO is running and FEDIT is used meanwhile 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 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 densgrid To create real space density or potential plots create this file It contains header in formations and grid data It may contain comments line starting with everywhere It may contain empty lines 3When FEDIT is used see the protocol screen after symmtry update 10 Chapter 3 Files Comments at the top of the file before data lin
16. 3_DENSFILE 2 Run the corresponding FPLO It will stop after the conversion 3 Now proceed with fdowngrad pl as described above Important fdowngrad pl tries to do these steps for you This will only work if you have the proper FPLO version best 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 Pitfalls Some information from files of newer version may be invalid in older version executables 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 2This basically results in the destruction of the already converged density I 6 Chapter 2 Version control Example Downgrading a full relativistic input say version 4 00 to version 3 00 where full relativistic mode is not available will leave the relativistic mode data untouched in in But this is 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 Chapter 3 Files 3 1 General The files used by FPLO are classified into 3 major classes 1 Files which are contain input or both input and output data an
17. E AE AE AE AE AE AE a EEE AEAEE AE AE AE E AE AEAEE EE loop over the running parameter in our case the lattice constant for xx in 6 00 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 dir prefix xx check if input creation or job running shall take place if xSRUN_IT x0 then input creation branch 4 5 Example 31 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 calculation which is assumed to be in the directory SC cp SC basis 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 xx at the proper position cat lt lt EOF gt pip
18. Full Potential Local Orbital Minimum Basis Bandstructure Scheme User s Manual by Klaus Koepernik April 26 2005 Contents Abbreviations 1 Introduction 1 1 Program structure 1 2 Inputstructure 2 Version control 2 1 Upgrading 22 Downgrading 3 Files 3 1 General 32 Fileclassl1 3 3 Fileclass2 3 4 Fileclass3 3 5 Directories 4 Automation scripting pipe mode 4 1 Rules 40 4005 o e Pa a Ge be ee A os Bh AD CONDAL A en ee ARA E RA He 4 3 How tosetupautomation e s o e socre 2 0 0 0 0 000000000045 AA Advanced feat res ao eek Dee e A Rs 4 4 1 Basis equivalence Classes 22 2 2 Com on 4 4 2 Initial polarization inital spin split o o 4 57 Example ie Ae ei A A RAR E RAR E Appendix O RN B Summary of Changes IH 12 16 16 IV Contents Abbreviations DFT L S DA L S DA U CPA VCA LO DOS FSM stdin stdout stderr PID ew C 2 m SN AS o Wega yeryst KS qn XC density functional theory local spin density approximation local spin density approximation U functional coherent potential approximaiton virtual crystal approximaiton local orbital density of states fixed spin moment method the unix standard input file channel the unix standard output file channel the unix standard error file channel the unix process ID Ewald potential Coulomb potential Hartree po
19. action in between changes the exit return code 10 The logic of the pipe mode is such that the user has to feed hotkey data sequences and menu hotkey sequences into FEDIT as if he would in interactive mode The user creates key sequences 4 2 Syntax 19 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 screens are context dependend If there is any invalid input in the pipe file the editor will abort unsuccesfully The reason 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 questions Altogether the simple rule is that in pipe mode there is only navigation to certain positions and entering of data Every other user amp FEDIT interaction will be absent 4 2 Syntax We assume the pipe input to be stored in a file Its syntax is as follows 1 The file may contain comments which are lines whose first non blank character is 2 The file may contain empty blank lines 3 Every single action goes into a separate line 4 A hotkey is wrapped into two characters 5 An alternate sub menu lt SPACE gt hotkey is called with a single space fol
20. ake 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 moments 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 potential See description of file densgrid in Chapter 3 The output is performed after the potential cal culation in each iteration cycle otherwise the potential is not yet defined Use a plot program of your choice to visualize the data 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 For huge cells sometime
21. and re run the series if nessecary Take care about all points mentioned so far Especially use the placeholder syntax for the xo data to avoid messing up converged results Example increasing the number of k points usually needs only a few steps to achieve convergence if started from a preconverged calculation This means that the script which creates the directories and the input should test the existence of the directory 3Except a bug occured 4 4 Advanced features 25 4 4 Advanced features 4 4 1 Basis equivalence classes There is the tool of basis equivalence classes for chemically very similar Wyckoff postitions Some rules should be followed to achieve a secure automation In interactive mode the equivalences are defined by typing in the basis menu This opens a small edit buffer where two commands may be typed eqm sortl sort2 sortN will move all N 1 sorts given first into the equivalence class of the N th sort given last retaining the basis setting of the N th sort If some of the sorts to be moved are contained in another class they are extracted from this class before moving them On the screen the classes are displayed such that the sort with the smallest number in this class will determine the hotkey of the corresponding edit controls The target sort of a move command need not nessecarily be the first sort of the target class eqx sortl sort2 sortN will extract the specified sorts from which ever cl
22. ass they are contained in and makes them single membered classes In pipe mode these commands are available but there is a subtle point which may lead to errors The problem is the resorting of the sorts in a class which reduces the number of available hotkeys in the basis menu in a way which may be missed by the user The safest way to avoid this error is to 1 extract all sorts from where ever they are 2 edit the basis at least the ones belonging to single membered classes and the ones which are target sorts in the following move command but better define all sorts 3 form classes by moving To give an example lets suppose we have a compound with 8 Wyckoff positions with 3 very equivalent Fe atoms which are to be treated within the same basis class The sort numbers of these three Fe atoms shall be 2 3 and 7 say A clean way to create the basis input would be 26 Chapter 4 Automation scripting pipe mode suppose we are in the basis menu first extract all sorts eqx 12345678 define basis for all single membered classes and for the Fe class target sort number 3 in this example 1 ort 2 is skiped since it is moved to three later Do Run OB oO ort 7 is skiped since it is moved to three later Dun ow make the class It is important that the target sort 3 is defined above If 3 is not the last target sort in the next line than an undefined state may result since sort 2 and 7 were not defined ex
23. 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 modes are not available in older versions of FPLO Downgrading of calculations using such mode makes no sense Examples are the grouping of orbitals the relativistic mode and the LSDA U Downgrading is a bit more complicated than upgrading There is a perl script in the distribution 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 downgrad_backup n where n is a number which is increased on every call to the script 2 Next call the older version of FEDIT to regularize the files NEVER SKIP THIS POINT Attention Downgrading from version gt 4 00 to version lt 4 00 includes a subtle step which will be explained here in detail The density file information has been enriched in version 4 00 In particular the mesh has changed If one would now use the file as it is with an older FPLO version the density would be interpreted with the wrong mesh type To avoid this it is nessecary to map the new density onto the old mesh which can only be done with an FPLO version gt 4 00 The nessecary steps are 1 Call FEDIT of your current version gt 4 00 and set the option EXPORT_V
24. d which are nesseccary for a suc cesful 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 tule 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 calcu lation 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 nesseccary 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 tband or bweights These files are used by BAND PLOT to create a postscript picture of the bandstructure So if one indavertently 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 ins
25. dy 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 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 pot loi loitest dos total Thisandall other DOS files except the 1dos files are created if the option CALC_DOS is set or if Bandstructure plot inthe bandplot menu is true It contains the total density of states In CPA calculations there is no bandstructure plot option Instead the Bloch spectral density may be calculated 3 3 File class 2 13 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 s contains the sort projected DOS This is the sum of all DOS contributions of all sites belong ing to the same Wyckoff position sort dos s 1l contains the sort and projected DOS This is the sum of all DOS contributions of all sites belonging to the same Wyckoff position See comments in
26. e 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 4 5 Example 37 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 apro priate place change into the copy and edit the variables FPLO and FEDIT in script 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 script and answer y The directory structure described at the end of the script should have been created now Next execute script r and answer y Now the calculation is running in sequence Wait for it to finish Test convergence via grit a0 Check termination status via grTE a0 Collect total energies in file named e via grEE a0 tee e Plot e if you want to The scripts gr are part of the installation and should be available if your installation procedure succeded 38 Appendix Appendix A FAQ Q How can
27. e AAA AAA this is the beginning of the pipe file go to symmetry menu title c Al a0 variation enter spacegroup select box 32 Chapter 4 Automation scripting pipe mode s select space group 225 leave selectbox x lenth units ue bohr radii Cbe 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 set axis angles a 90 usually you will not change the Maximum L but it does not hurt to have it here m 12 setup Wyckoff positions number is one in our case nel ow give list of ALL Wyckoff positions ala Al 0 OW CALL UPDATE NEVER FORGET THIS leave symmetry menu Ex 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 The space before the e opens the alternative menu bar el 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 exe 16 4 5 Example 33 Let us set the xc potential version now first enter select box eve select via search Perdew Wang 92 leave select box go back to main menu x Let us set the relativistic mode fre Select by search please note that the parentheses indicating the hotkey are no
28. e files have no prefix 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 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 3 5 Directories FEDIT creates uses a subdirectory tmp in the directory where it was called to perform input file up dates This directory may be deleted after use of FEDIT or at the end of the calculations 7Sombody will argue that we should use the systems tmp directory May be But our way of doing it is independend of the system settings 17 Chapter 4 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 the pipe mode of FEDIT can be used 4 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 used In pipe mode the latter keys are not needed at all The ascii hotkeys are replaced by a simple syntax explained below 2 In interactive mode sometimes only a portion of the menu s form is seen on screen In pipe mode allways t
29. ear an Between this maximum and the maximum radial mesh point the spherically averaged potential is interpolated smoothed such that the asymptotic smoothed potential equals the totally averaged crystal potential The file vat contains the difference between the smoothed potential and the local site potential The L 0 part of pot devided by r plus vat gives the L 0 part of atval Be aware that the local contributions have no physical meaning only the sum of all has one 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 sequence 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 6There are various smoothing algorithms One of them does not fulfill this condition However the default algorithm does 16 Chapter 3 Files dirsh Created if shape test is performed It contains the shape function along the lines specified in the shape sub menu of FEDIT tunity Created if shape test is performed It contains the sum of all shape functions minus 1 along the lines specified in the shape sub menu 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 Thes
30. es may contain control settings All other lines contain real space vectors in cartesion 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 separated 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 emptylines_with_space puta 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 calcu lation 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 total print total density potential spin print spin density magnetic field
31. es 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 4 4 Advanced features 27 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 allmost all cases or n in the particular situation which we discussed above The file may be created with ahere script like in cat lt lt EOF gt tyes n EOF or with echo like in echo y gt yes 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 succesful split means after the re started caclulations 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 for
32. fixed xp are given explicitly but the free xy are untouched Some remarks on the basis set syntax The string must have the form as it is displayed in inter active mode It has a core semi core free valence and polarization section The sections are devided by the delimiters and All three delimiters have to be used Even if the polar ization section is empty we need the final Blank characters do not matter between the single input units Units are delimiters orbitals and parentheses The delimiters may be repeated any number of times so a string 1s 2s2p is permitable Imagine it as typing three times at the same position in interactive mode The individual orbitals must be pairs of numbers and characters without space in between The number of compression parameters must fit the basis definition The xy paramter may be en tered with any sign since the sign is allways automatically adjusted to be negative for semi core and polarization orbtials and to be positive for free valence orbitals However to have a clear syntax it is better to enter the minus sign for the fixed xp explicitely The placeholder should be used for the free orbitals except for cases where an explicit reset to a certain starting value should be achieved Make sure in such cases that you replace these xo values by after the reset took effect script was executed and input files were changed to
33. ged 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 In 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 then 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 22 Chapter 4 Automation scripting pipe mode 10 The alternate 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 Cre we select the full relativistic mode by searching for full relat which is unige in this select box full relat We equally could use the hotkey off course Let us select it again efe Now we leave the select box and go back to the main menu exe 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 must be q
34. got to switch off the inital polarization Some people will know the unix command yes which will do a similar job as the file construct How ever 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 28 Chapter 4 Automation scripting pipe mode 4 5 Example We give an example script here which uses basic features explained above It is contained in the distribu tion directory in case of default installation something like FPLO FPLOS 00 18 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 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 TE aE a aE EEEE aE a a AE a a a aE Ea EA EAE a A a A a a A a 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 latter on FEDIT fedit5 00 18 FPLO fplo5 00 18 Give all directories a name prefixed with the name of the parameter which is running follo
35. he 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 3 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 4 In interactive mode there are toggling actions in pipe mode these become normal edit controls 5 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 18 Chapter 4 Automation scripting pipe mode 6 In interactive mode there will be questiones to be answered depending on the context In pipe mode such questions naturally cannot occure 7 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 8 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 w
36. ill 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 redi rected 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 however 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 null which just means to discard it dev null is a 100 information sink 9 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 imediately after the command which returned it Any shell
37. lowed by the hotkey wrapped into two characters hotkey 6 A hotkey sequence which activates an edit control to enter data is mapped onto a line hotkey data 7 A hotkey sequence which activates N edit controls is mapped onto hotkey datal data2 dataN Example The basis menu contains a basis definition and a compression edit control for every Wyckoff position The hotkey equals the sort number A corresponding pipe input to edit the second sort could look like 2 1s 2s2p 3s3p3d 4d 1 0 9 This sets the basis definition including all delimiters and the compression paramter for sort 2 The sign is a placeholder for the value which was there before Usually one uses a well defined set of input files created e g by an interactive FEDIT session as starting base for the pipe mode The file basis thus would already contain the proper basis The placeholders avoid overwriting of self consistently determined xp values from the previous run 20 Chapter 4 Automation scripting pipe mode Consider a case where a set of converged calculations has to be restarted to create additional out put say bandstructure Now one does not want to destroy the converged xo while at the same time using the same pipe files as in the previous run where input was created first time The only change to the pipe file in this example would be to switch on the bandstructure plot option The placeholders serve this goal The
38. ourier components if auto matic mode is not used may already be done with the help of scripts off course 2 Setup the scripts which create the input for the series Make sure to perform every calculation in a seperate directory After creating a new directory for a particular calculation of the series and before invoking FEDIT copy sym basis and dens from the initial calculation directory into the new directory This has two advantages First the preconverged xy parameters from the inital calculation will be available in the newly created input and second 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 calculation Make sure that the files are copied only if a new directory has been created Do not over 24 Chapter 4 Automation scripting pipe mode write converged basis or density If the script is re run with some paramters changed the basis and density input of the previous self consistent calculation should be
39. plicitely above eqm 2 7 3 4 4 2 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 done so far it is better to force a new inital split on the preconverged density and basis 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 answer 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 provid
40. ptions If FPLO is called in an empty directory it will imediatly terminate with a message telling that it created one of those communication files On the next invokation it creates standard input files and again terminates All this is not seen by the user if he uses FEDIT Important To archive a calculation it is sufficient to archive 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 4 Chapter 2 Version control e 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 e6 99 version release number is the version number followed by a followed by the release number like in 5 00 18 which means version 5 00 release 18 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
41. retained 3 Run the script to create the directories with the proper input Check the created input interactively 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 1f everything runs fine You may modify your script such that it serves the input creation and the starting of the calcula tions 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 calcula tion 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 finished Normal The calculation did what it was ment to do and achieved the goal Some actions ter minate 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
42. s Created in 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 BANDPLOT voronoi 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 symmetry Created by the symmetry module of FPLO It contains information about the crystal symmetry symanalysis Created by the symmetry module of FPLO It contains information about the crys tal 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 fcor sort spin These files are created if option PLOT_BASIS is switched on They contain the radial part of the core states fval sort spin These files are created if option PLOT_BASIS is switched on They contain the radial part of the valence states fdval sort spin 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 3 4
43. s one may drop polarization states this results in reduced accuracy off course Use number of occupied bands to decrease memory usage I rebuilt the code and gave the executables non default names How can Irun FEDIT with the new code Use an option FEDIT p name_of_your_executable 40 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 accesible within the current PATH How can I see the progress of the calculation Assumed that you re directed the FPLO output into a file use the unix command grep last deviation fplo_outfile Q I wantto use less grep vi or other unix tools to work with the FPLO files having aname 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 Istarted a calculation including upper core states semi core into the valence set I use auto xo variation and the calculation does not converge the xy jump around A Semi core states in the valence should in almost all cases be fixed with respect to xo variation they may be grouped with well behaved valence orbitals as well 1 set the compression parameter to 1 appropriate value for almost all cases although not neccessarily the best value 2 NO LONGER RECOMENDED If the semi core
44. scussed in paragraph 4 4 2 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 TI 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 preconverge near the expected moment and release the FSM condition after con vergence of the FSM calculation 4 use FSM to scan to whole E M curve expensive but sometimes the only way B Summary of Changes 01 07 2005 file 1dos is obsolete now added to FEDIT menu automatic Ewald parameter and Fourier component choice implemented Orbital moment output for full relativistic calculations Experimental Core confinement for 4 f systems nk WN minior changes in atom potential to increase stability 01 07 2004 1 Full relativistic mode implemented not for CPA and LSDA U 2 New internal mesh settings for increased accuracy 42 Appendix Accuracy improvements in various places CPA and LSDA U work together not full relativistic Basis orbital grouping implemeted for enhanced
45. simple rule The version number of the code is changed whenever that its 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 numbers 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 different calcu lations in different directories before executing the upgrade The reason is that the numerical results between different versions may slightly differ due to numerical changes improvements 1 After all FPLO like any other code solves the problem approximately although rather accurate 2 2 Downgrading 5 2 2 Downgrading Sometimes it is nessecary to downgrad files to an older version number mostly to undo erronous upgrading of files belonging to a series of calculations which is intended be completed with the older FPLO version However sometimes one may whish to recalulate something with an older version for comparison although this should
46. stability and avoiding of fixed xq Nn Bu Large scale code restructuring in symmetry treatment in order to implement the full rela tivistic mode 7 Format of dens changed 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 correction 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 12 Mar 2002
47. t considered in search mode Have a look at the select box interactively Iscalar relativistic leave select box exe 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 BASIS_OPTIMIZATION here an example for selecting off course we want to optimize the basis BASIS_OPTIMIZATION IPLOT_BASIS INO_SYMMETRYTEST leave menu exe Let us select spin 1 explicitly s l 34 Chapter 4 Automation scripting pipe mode Let us switch off inital polarization explicitly i t enter basis menu Cbe Set the basis of all Wyckoff positions explicitly Here we have only one position 1 1s 2s2p 3s3p3d 1 leave basis menu exe last action must be gl this is the end of the pipe file AAA RA EE E aa E E E EE E EE a AH E E a aE E E a E E E AP RE RA A EH a AE E EE RR 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 log 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
48. tead file on command line When FPLO was designed this habit of unix Linux tools was not yet widespread and hence not recognized by the FPLO authors 8 Chapter 3 Files 3 Files which are pure output These files have no prefix Example bravais ps primitive ps In the following the most important files are described in more detail 3 2 File class 1 The prefix indicates their primary use as input to FPLO Nevertheless they are partially output files FPLO uses 9 such files sym definition of crystal symmetry in all data including a copy of sym which control the calculation except the basis basis the basis definition including the compression parameters xp dens the charge density in terms of local angular momentum components densgrid a grid on which to output charge density or potential output to densgrid 1dos defines which atoms orbital and m resolved densities of states are plotted is obsolete since version 4 01 because input was moved to FEDIT bandplot menu kp defines at which k points the bandstructure is computed coeff if this file exists the wave function coefficients for the reduced valence problem HC SCE are written to coeff atcharge defines the non integer nuclear charge for selected atoms Wyckoff positions sym in and basis are handeld by FEDIT it is no recommended to manipulate them manually 2 There may be more class 1 files
49. tential Atom potential Confining potential Effective crystall potential Kohn Sham quantum number exchange and correlation VI e Chapter 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 The special symbols FPLO FEDIT are placeholders for the actual version related full names of these programs Example You have installed the binary fplo5 00 18 and related binaries Then the unix command example FEDIT pipe lt pipefile 2 gt log 1 gt dev null means fedit5 00 18 pipe lt pipefile 2 gt log 1 gt dev null for your installation The installation process creates links with the generic names fplo fedit and so on which point to the installed version Hence if various versions are installed the generic names refer to the executables which where installed last Advice It is better to call the fully qualified executable names like pl05 00 18 instead of the generic names Anyway every important output produced by the FPLO package contains the version number of the program which produced the output Just look at it if in doubt 1 1 Program structure The FPLO package consists of a the source tree which you hopefully compiled succesfully and of the executables which reside in SHOME FPLO bin in the standard
50. wed 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 FHEAE aE aE a EEEE EEEE a A a A aE a A AEAEE A A a a EE EEEE EEE E A a 4 5 Example 29 some functions usage echo usage 1 r h elp Hae Ea aE a a aa a a aE a a a a a a aR a aE RA EH E a a AAA Check the command line flags RUN_IT 0 while do case 1 in r RUN_IT 1 shift 1 continue ii h usage basename 0 exit ad usage basename 0 echo wrong options exit Pr break Pr esac done security questions if xSRUN_IT xl 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 SYN prefixed with a single x 30 Chapter 4 Automation scripting pipe mode 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 UXSINM l zyr 7 then echo abort exit else echo Will re create input now fi FEE EEEE EEEE AEE AEAEE AEAEE aE AE AE AE A AE a AEAEE EEE EEE EAE A
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