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Adding a new dimension to DFT calculations of solids ...

WIEN2k-Update information:

Current version: WIEN2k_16.1

Version 16.1 is a very important update. There are a couple of bug fixes and improvements in various parts of the code as listed below.

  • lapw0:. New meta-GGAs (Tao and Mo (TM), MBEEF and SCAN, at present probably the most accurate meta-GGAs) and support for libxc (a public domain XC library, with almost "all" published functionals). Plotting support for TAU, ALPHA and ELF.
  • lapw1: new diagonalization routines with significant speedup for: a) real matrices (sequential mode); b) a faster new automatic "NMR"-mode when all eigenvalues are needed; c) various more robust SCALAPACK versions; support for ELPA (alternative to SCALAPACK, which in our tests is much faster. At the moment you should use the 2015-version of ELPA as the 2016 version is broken) for mpi-parallelization. HDLO (high-derivative LOs) for improved accuracy (E-dependency of u(r), very useful for d- and f-systems and large spheres). NSLMAX removed from param.inc and the dynamic allocation allows now for larger LNSMAX in case.in1 (Note that the LNSMAX input was previously ignored without warning unless NSLMAX in param.inc was also increased and lapw1 was recompiled). This increases the accuracy for large RMTs (typically RMT > 2.2 bohr) or cases with large non-sphericity and allows together with the HDLOs for RMT > 2.5 . Be careful, larger LNSMAX increases the cpu-time (but a possible larger RMT decreases the cpu-time even more !).
  • lapwso: (developed by F.Karsai, Vienna). New mpi-parallel version and support for multiple LOs. Supports now 2 l/atom in LDA+U. Important bug fixes in mpi-version.
  • lapw2: support for multiple LOs and HDLOs; formatted weight-files replacing the old mixture of weigh/weight-files. Density-matrices (LDA+U) calculated in lapw2.
  • hf:. Speedup in sequential and parallel version, several mpi-parallelizations introduced (-mode1/2/3). Slater and KLI approximations available, case.vectorhf contains only IBZ k-points, bug fixes: $SCRATCH fully supported, -redklist works also for metals and non-symmorphic systems.
  • mixer: new version 7.1 by L.D.Marks. Reducing the GREED (case.inm) automatically activates controls to make the algorithm more cautious. Please read the doku inside SRC_mixer.
  • SRC: support for srun instead of mpirun for "SLURM" queuing system. x_lapw will create some missing input files from defaults (in particular for properties like tetra, optic,xspec, ..)
  • Cgrace: new package provided by M.Jamal (Iran), which prouces DOS-plots (or other xy-data files) in xmgrace format.
  • At http://www.wien2k.at/reg_user/unsupported you can find various new or updated utilities.

To update from previous versions you can either download and install the complete package (highly recommended when upgrading from a rather old version) or download and update only individual packages (the ones which have been changed according to the list given below):

  • SRC_w2web: just expand: gunzip SRC_w2web.tar.gz;tar -xvf SRC_w2web.tar
  • SRC: expand and cp the respective shell-script to $WIENROOT: gunzip SRC.tar.gz;tar -xvf SRC.tar;cp SRC/CORRECTED_SCRIPT_lapw .
  • For all other packages (Fortran programs) use the "update" option of siteconfig_lapw.


The following updates have been made:

VERSION_16.1: 1.12.2016
  • SRC:
    • ana2d_lapw;
    • Cgrace_lapw, Cgrace_conf_lapw,Cgrace_dos_lapw (package to produce xmgrace plots by M.Jamal);
    • checkcomplex_lapw; Check-mixing_lapw (mixing information of an scf file); clean_lapw; configure_int_lapw (echos the created file); dstartpara_lapw (support for srun); eplot_lapw (support for all types); expand_lapw (sets proper config.py); gibbs_lapw; hfpara_lapw (Slater, KLI, srun); init_hf_lapw;
    • init_lapw(check for nonsens RMTs, better output-format in batch mode, TEMPS switch-support);
    • init_mbj_lapw; initso_lapw (k-mesh); instgen_lapw (atoms up to Z=118); joinvec_lapw (-so support); lapw0para_lapw (srun; hanging in bg fixed);
    • lapw1para_lapw (srun, DELAY+SLEEPY support, scratch with mkdir -p, tmp_dir, modified k-distribution for non-commensurate k-point/number_of_processor so that exactly number_of_processor jobs are started and scratch is always possible, making scratch-directories on remote nodes for bash fixed);
    • lapw2para_lapw (DELAY, SLEEPY, better -hf support, tmp_dir, sed-commands reduced, srun support, -qtl with remote scratch); lapwdmpara_lapw (output cleaned, better -hf support); lapwsopara_lapw (srun, background-ready); make_inso_lapw (format fix); migrate_lapw (tmp dir), opticpara_lapw; parabolfit_lapw ($scf); qtlpara_lapw; restore_lapw; runafm_lapw (scratch); run_bandplothf_lapw (weight-files, mode1/2/3); run_kgenhf_lapw; runeece_lapw (fixing a position problem with NE, luse=46 for l=3); runfsm_lapw (-orbc support); run_lapw (fix for -hf with -redklist, -mode1/2/3 (different parallelization), -slater, -kli, updated TRIQS-support); runsp_c_lapw (lapwdm only for so, weight-files);
    • runsp_lapw (dmats in lapw2, with -so -orb includes now crossterms by default (vorbud), -noorbud, better -hf support, -slater, trap band-range error due to iterative diagonalization); run_vnonloc_lapw (new script for for KLI or Slater-potential calculations);
    • save_lapw (new options: -xspec, -eels; bug fix for directory save and -dos/-band/-optic options; IRgrace* files added to -dos switch; *vorbud files also saved); set2D_lapw;
    • siteconfig_lapw (support for LIBxc, ELPA, SLURM (srun command), new options and various improvements)
    • testpara_lapw (shows new distribution for incommensurate meshes); vec2old_lapw (-so, proper vectorhf handling); changes from wien2wannier package: (init_w2w_lapw, prepare_w2wdir_lapw, w2wpara_lapw,wannier90_lapw; wplotpara_lapw, wplot2xsf_lapw; write_insp_lapw; write_inwf_lapw; write_win_lapw);
    • x_lapw (various improvements, copies automatically default input files (if not present) for case.inb/int/inop/injoint/inkram/indftd3, consistent use of formatted weight-files instead of weigh+weight-files in various programs, better hf-support (modes1/2/3, scratch, red-klist),-slater,-kli support, -du renamed into -ud, various changes in w2w-section);
    • x_nmr_lapw (-metal, -quota, srun support)
  • SRC_2DRoptimize: fminenefitCOA.f,setup2D.f
  • SRC_afminput: 100 atom fix.
  • SRC_broadening: broadening.f (better recognition of comment lines; W=1 broadens
  • SRC_BerryPI: update to BerryPI 1.3.3 (March 14, 2016) now with E/E0)
  • SRC_cif2struct: scan_cif.f (accuracy check for hexagonal 2x=y, x=2y, x=-y; recognizing label _space_group_name_H-M_alt used by VESTA), module.f (label in different position)
  • SRC_clmcopy: clmcopy.f (free format, more digits)
  • SRC_dstart: major rewriteing. Fixing the charge normalization of the generated case.clmsum. Has sometimes a huge impact on scf-cycle stability. Honors now "luse" from case.in0 and GMAX larger than 30.
  • SRC_elast: small correction for a conversion constant
  • SRC_eosfit6: larger dimensions, prints energy minimum and corresponding lat.params of fit
  • SRC_fsgen: new options (RXMX-plane, orthorhombic xy plane)
  • SRC_filtvec: character*180 fixed
  • SRC_Globals: new source directory with common subroutines, which are soft-linked in other directories (charge,f, dergl.f, gaunt.f,ph.f,t3j.f t3j0.f,W2kinit.F, W2kutils.c)
  • SRC_hf: Massive changes: speed up, improved MPI parallelization (with different "modes"), case.vectorhf contains only IBZ k-points (not full BZ), bug fixes for $SCRATCH, -redklist for metals and non-symmorphic cases.
  • SRC_IRelast: various small changes by M.Jamal, adding C61 for some tetragonal SG
  • SRC_irrep: classe.f (fix for SG 204, see mailinglist)
  • SRC_joint: reading new weight files
  • SRC_kgen: default parameters increased to allow larger k-meshes
  • SRC_lapw0: new GGA and meta-GGA functionals (support for libxc, see UG; TM, SCAN, MBEEF meta-GGAs, Slater- and KLI-potentials), acggac.f br89.f br89_numerical.f br89_proynov.f cap.f, chfac.f, dergl.f, gpoint.f (optional Marks or Blaha phi-grid), id_func_get.f, inputpars.F, lapw0.F (numerical improvements by L.Marks, adaptations for new functionals), libxc.F, mbeefx.f, modules.F, pbex.f (warning for large positive Vxc), pbec.f, pbeint.f, pwxad4.f, pwxad5.f (L.Marks: better derivativs), rge2.f, rpbe.f,scanc.f, scanx.f, sg4c.f, sg4x.f, vxclm2.f (support for plots of ELF, ALPHA, TAU), W2kinit.F, W2kutils.c, W2kutils.h, xcpot1.f (huge LUSE setting for EECE), xcpot3.F
  • SRC_lapw1: param.inc (NMATMAX=19000 as default (~4 GB/core); atpar.F (HDLOS, LOMAX checks), inilpw.f (accepts larger LNSMAX for non-spherical matrix elements in case.in1 (was previously neglected when NSLMAX was not increased and recompiled, NSLMAX removed from param.inc), hamilt.F (support for HDLOs) charge.f (linke to SRC_globals), outwinb.f (more accurate integration, L.Marks), rint13.f+charge.f (linked to SRC_globals, accuracy), dsyxev4.f+dsyrb5l.f (significantly faster real sequential diagonalization), inilpw.f (new "divide" input for divide+conquer algorithm, longer filenames allowed), modules.F (for mpi: rows and columns interchangeble, BLOCKSIZE again set to IBB_nice - potentially dangerous at some mkl versions leading to wrong eigenvectors), seclr4.F (optional divide+conquer diagonalization or all-eigenvalues routines for NMR calculations, preprocessor-switch "old_scalapack" fixed, support for ELPA for parallel diagonalization); tapewf.F (eigenvector check corrected) gaunt.f, ph.f,t2j.f t3j0.f (from SRC_globals and identical to lapw2)
  • SRC_lapw2: better numerics (L.Marks) leads to small changes in many files: atpar.F, charge.f, dergl.f, dergl_rlo.f, efgsplit.f, fermi.F (improved "GAP" messages), fermi5.f, fomai1.f, fomai3.F, fourir.F, fsumai1.F, getfft.F, inth.f, l2main.F (calculates symmetried density matrix instead of lapwdm), latgen.f, locmat.f, modules.F, outwin.f, read_vec.F, recpr.F, rint13.f, rotdef.f, rotmat_angular.f, spline.f, stern.F, symmetrization.f, vdrho.f, W2kinit.F, W2kutils.h, W2kutils.c; support for multiple (high energy) LOs and HDLOs; new formatted weight files replacing the old weigh and weigth files; qtl-file for more than 9999 bands
  • SRC_lapw7: thanks to Koichi Kitahara (kitahara@phys.mm.t.u-tokyo.ac.jp) support for APW+lo basis added (auggen,f, auflo.frc, augpw.frc, main.frc, moduls.f,param.inc)
  • SRC_lapwdm: better error message (stop), for expectation values (like 3 3 or 3 5): possibility to check the rmt-convergence of the integral, printing sums over different l contributions (for :XOP output of dipolar or orbital HFF).
  • SRC_lapwso: hsocalc.F (fixes for parallelization: non-square_processor_grid+rlo gave wrong results !!) and reduced memory usage), character*180; init.F (stop for unsupported LDA+U with 2 l-values/atom), new weight-file support.
  • SRC_lcore: integration routines modified, better F-core due to integral up to n+1 points
  • SRC_lstart: support for larger Z, writes modified default case.in1 file (ELPA, modified order of LO/APW-energy parameters for shallow semicores)
  • SRC_mini: haupt.f (reading tolf)
  • SRC_mixer: new major version 7.1, contributed by L.D.Marks.
  • SRC_nmr:major upgrade, support for metals, disk-space saving option -quota. (Bin_pw.f cmdlineparam.F exec_lapw.F find_efer.F get_efer.f get_gvec.f get_nkpt.f get_nlo.f init_nmr.f integrate_current.F magnetic_moment.f magnetic_moment_int.f magnetic_moment_sp.f make_atoms_NMR.f make_current.F make_current_int.F make_current_semicore.F make_cxyz_int.F make_fopvec_green.F make_fopvec_leq.F make_in1.f make_int_cxyz.f make_step.f make_vectest.f make_weigh.f modules.F open_units.f read_vector.F read_weigh.f readwrite_xim.F resample_int.f scan_energyfile.f scan_in2.F sph_sub_pw.f sumpara.f)
  • SRC_nn: checks for user errors: unphysically small RMTs, atoms at identical positions
  • SRC_optic: support for multiple LOs (except for XMCD mode). Still no support for HDLOs and RLOs !!
  • SRC_optimize: -p switch added to x dstart
  • SRC_orb: init.f (format free dmat reading)
  • SRC_qtl: qtlmain.f (25 atom maximum), readw.f (new weight files)
  • SRC_structeditor: loadstruct.m (small fix)
  • SRC_sumhfpara: various adaptions/fixes
  • SRC_sumpara: sumpara.f (format free reading of dmats); scfsum.f (extended format for forces); dmatscf.f (:XOP summation for dipolar HFF),
  • SRC_supercell: various checks and new options for "lattice type" (F,B) when possible by the supercell.
  • SRC_symmetry: pgbsym.f suggests shift for inversion symmetry in fractional coordinates
  • SRC_symmetso: indmch.f (free format for dmats); symmetso.f (accuracy of equivalent positions increased); clmchange.f (splitted K-vector list reordered); dmatch.f (l=0); vorbch.f (l=0, format free);
  • SRC_templates: case.inb (used automatically in x broadening); case.indmftpr; case.cf_f_mm2; case.cf_p_cubic; case.inso (larger accuracy for de); case.inq (smaller Emin); case.win, case.inwf, case.inwfplot, case.inwfrot (for w2w); case.vorbup/dn_100T (for Knight shifts)
  • SRC_tetra: ados.f (fix for rxesw); parsetext.f and tetra.f (format adaption to 120 characters);
  • SRC_Tmaker: format adaptions, 1/3 corrections fixed
  • SRC_trig: fleur2wien.f (generalizations for potentials); convham.f,findbands.f,join_vectorfiles.f,rephase.f,shifteig.f,vec2ascii.f,w2waddsp.f,write_inwplot.f,write_win_backend.f (for w2w, various fixes by E.Assmann); add_column_new.f (new, see UG); findMINcboa.f (fixed and improved version); calLa_Pre.f,Pinver.f,fmax.f (small fixes)
  • SRC_w2web: w2web.pl (uses checkcomplex and not case.in1c anymore), band.pl, dos.pl, rho.pl, telnes.pl xspec.pl (save option), initso.pl (indmc files); initlapw.pl (various checks for proper structfile (RMT, positions); single.pl, executor.pl; struct.pl (support for fractional Z)
  • SRC_w2w: update from most recent version on githup
  • SRC_wplot: update from most recent version on github
VERSION_14.2: 10.10.2014
  • SRC:set2D_lapw/ana2D_lapw: (more user-friendly, renaming/management of 2D_initial.struct and some other files); analyse_lapw; clean_lapw; x_lapw: (important bug fix for "x lapw2 -qtl -so"); init_lapw (improved output in batch mode); run_bandplothf (fix for -p without .machines and ambiguity of rename command); x_nmr_lapw
  • SRC_aim: smaller constant "toler" in rotdef1.f (fixes problems in finding equivalent atoms)
  • SRC_lapwso: lap_bp.f (!$ local commented), hmsec.F (dimensions in mpi-case)
  • SRC_lapw0: small fixes for gfortran: mgga_ms.f, pwxad5.f, vxclm2.f, inputpars.f
  • SRC_lapw1: diagonalization routines need latest scalapack versions. To compile with older versions of mkl (scalapack), you can use -Dold_scalapack.
  • SRC_lapw5: main1.f (bug fix for units when converting to e/Ang^3)
  • SRC_lstart: lstart.f and insld.f: It lists now on stdout for each unique atom the resulting core and valence states. This should make it easier for the non-specialists to recognize which orbitals are actually treated as core or valence for each atom.
  • SRC_mixer: format change in writestruct.f
  • SRC_nmr: fix for monoclinic CXZ, work for Knigth shifts in progress and improved (but no final solution yet)
  • SRC_nn: checks and stops with error if 2 atoms are on the same position
  • SRC_structeditor: replaced tcsh by csh in savestruct.m and showstruct.m
  • SRC_tetra: tetra.f (fix for broadening with zero broadening parameter, dimensions of TEXT-array, header-format)
  • SRC_Tmaker: modification to obey F90 standards (no F format)
  • SRC_trig: aux. programs for w2w have been updated.
  • SRC_txspec: txspec.f> (fix for out-of-bound ENE(:))
  • SRC_2DRoptimize: (various improvements in usability, question about c/a values added, input-security, various bug fixes, 2D_initial.struct, arrays out of bound), fixes to fminenefitCOA.f (minimum)
  • SRC_w2w: updates and small corrections to several wien2wannier files.
  • SRC_w2web: several improvements: better messages in init_lapw (batch mode), file-editing got a "red" save-butten, the wrong "complex" check after an user-mistake has been removed, structgen accepts "a,0,0" or "a,0,c" lattice parameters for cubic/tetragonal cases; additional optional buttens in several tasks and support for spin-orbit and orbital potentials (dos.pl, optic.pl, band.pl (fix for editing case.in1(c)
VERSION_14.1: 8.9.2014
  • SRC: ana2D_lapw: (various improvements); analyse_lapw: (format adaptations because of modified scf-file formats); configure_int_lapw: (partial support for SUM ..); current2dx_lapw: (new script for plotting the induced current in NMR package); eplot_lapw: ("-a string" allows to specify a search string and produces the required case.analysis file, can also plot b/a); expand_lapw: (wien2wannier and BerryPI support); gibbs_lapw: (thanks to M. Jamal, an extension of eplot_lapw, which can also plot the Gibbs energy difference of two phases, see UG); hfpara_lapw: (NMR support); init_hf_lapw: (xc-switches, various improvements); init_mbj_lapw: (choice of different mBJ parameters, xc-switches); joinvec_lapw: (joins vector files); lapw1para_lapw: ($user inserted, can now prepare .processes for a new .machines file WITHOUT running lapw1 using "x lapw1 -p -d", which can be quite important when running on queuing systems and reusing old *.vector* files for eg. x lapw2 -p -qtl)); lapw2para_lapw: ($user inserted, generation of .machineXX from .processes); lapwsopara_lapw: (support for mpi parallelization); makestruct_lapw: (fix for H and R spacegroups); min_lapw: (adding switches to save command); opticpara_lapw: ($user inserted); reduce_rmt_lapw: (should be called when a structure optimization stops due to overlapping spheres. It will save the current calc. as case_old_rmt_XX, reduce sphere sizes by a certain amount (3 % or -r XX) and extrapolate densities on the new radial mesh, so that afterwards you can easily continue with the minimization); restore_lapw: (case.vns files included); runafm_lapw: ($SCRATCH adapted, bugfix for LDA+U in mixer); run_bandplothf_lapw: (parallel option); runeece_lapw: (adding -scratch and -in1orig support); runfsm_lapw: (adding -scratch and -orb support); run_lapw, runsp_lapw, runsp_c_lapw: (-scratch support, -dftd3 switch for van der Waals-functional, -min switch for automatic MSR1a optimization, larger mixing step if one dedects a very small :DIS in first cycle); save_lapw: (saves by default now all input files as well); scfmonitor_lapw: (format adaptations); set2D_lapw; setrmt_lapw: (small adapdations for Si); siteconfig_lapw: (support for nmr_mpi and lapwso_mpi); testpar_lapw: (nmr line support); userconfig_lapw: (modified aliases, support for berrypi and IRelast); x_lapw: (-scratch support, various small adapdations, dynamical mBJ-potential mixing according to :MIX, initxspec fixed, support for new programs dftd3, w2w, wplot, conv2prim, struct2poscar); x_nmr_lapw (8 NMR-LOs as new default, support for scratch, hybrid-DFT, adding -diaghf -redklist -metal switches; nmr_mpi, siteconfig-parallel setup)
  • SRC_2DRoptimize: Replacement of 2Doptimize by Morteza Jamal. It can now do 2D optimizations (c/a and volume) for tetragonal, hexagonal and rhombohedral spacegroups.
  • SRC_BerryPI: new package contributed by O. Rubel et al. (Lakehead Univ., Canada) to calculate Berry-phases, spontaneous polarization, piezoelectricity or effective (Born) charges
  • SRC_clmcopy: format fix in scf2dn for runafm calculation
  • SRC_dstart: adaptations for new xc-switches
  • SRC_hf: fix for monoclinic CXZ lattice, different choice of core-normalization (E-tot will change, but change is a constant with volume), several other small fixes, changes to support NMR calculations with hybrid-DFT)
  • SRC_IRelast: new module (contributed by M. Jamal) for the calculations of elastic moduli for various symmetries.
  • SRC_lapwso: major rewriting for mpi-parallelization and multiple LOs (thanks to F. Karsai, TU Wien). Fixes for -orb (severe bug reappeared in the 13.1 version of init.f for -orb and complex elements in case.vorbup), and RLOs (non-spherical matrix-elements between RLOs were wrong leading to a (small) symmetry break).
  • SRC_lapw0: brj.f (numerical more stable mBJ, uses :GREED for potential mixing); dergl.f (uninitialized variable); drho.f (oszillations in GGA potentials near the nucleus removed, affects in particular HFF and Moessbauer IS, maybe forces); new input format in case.in0 for defining the XC-functional (old one still works: 13 --> XC_PBE, 5 --> XC_LDA, .... see UG for all options), concerns inputpars.f,lapw0.F,energy.F,vxclm2.f,xcpot1.f,xcpot3.F ; new MGGA_MS meta-GGA (probably the most accurate meta-GGA up to now); density-continuity check
  • SRC_lapw1: fixing BLOCKSIZE to multiples of 16 (wrong high-E eigenvectors in lapw1_mpi), using PDSYEVR instead of PDSYEVX/16/17); support for -Dmkl_scalapack (to use library functions); fixing WFPRI in mpi-mode; checking for bad eigenvectors in tapewf.F
  • SRC_lapw2: bug fix for qtl-file with SO; bug fix for T*S contribution for SO and spin-polarization, bug-fix for high-p calculations (EF above +10 Ry), bug-fix for f-split.
  • SRC_lapw5: new STM-mode (constant current) contributed by L.D.Marks
  • SRC_lcore: :WARN if F-core is not converged at RMT
  • SRC_lstart: creates new case.in0 format, case.inm with 10 "history steps".
  • SRC_mixer: support for van der Waals functional DFTD3; improvements in convergence, :RTO output back in scf file;
  • SRC_nmr: major changes and bug fixes, new features and options (switches). New mpi-parallel version, better hybrid-DFT support, -metal switch for metals, magnetic suszeptibility. Bug-fix for monoclinic CXZ-lattice.
  • SRC_nn: speedup
  • SRC_optimize: optimize.job file has support for run_lapw switches (-min)
  • SRC_orb: fix for cross term energy with SO
  • SRC_pairhess: struct2cif patch
  • SRC_qtl: check for less than 28 atoms, various fixes for f-states (transf.f, qtltext.f, qtlmain.f)
  • SRC_structeditor: small fixes for makesupercell and makesurface
  • SRC_sumhfpara: support for multiple LOs
  • SRC_sumpara: writing of qtl-b errors in parallel calc. fixed
  • SRC_symmetso: reading tau with proper accuracy to avoid rounding errors
  • SRC_telnes3: consistent definition of eV
  • SRC_templates: Emin reduced to -12. in various inputfiles; new case.indftd3, case.in0abp* (for mBJ), and for w2w: case.win, case.inwf, case.inwplot, case.inwf, case.inwplot
  • SRC_tetra: longer test string for qtl-header parsing (f-states)
  • SRC_Tmaker: bugfix for R-lattices
  • SRC_trig: new utilities: conv2prim.f; struct2poscar.f; findMINcboa.f, fleur2wien.f and from w2w: w2waddsp.f, shifteig.f, vec2ascii.f, rephase.f, join_vectorfiles.f, findbands.f, convham.f, write_win_backend.f, write_inwplot.f
  • SRC_w2w: New package "wien2wannier, contributed by J.Kunes et.al
  • SRC_wplot: New package for plotting Wannier functions, contributed by J.Kunes et.al
  • SRC_w2web: many changes in initialization (batch mode becomes default), scf (support for -min, -dftd3, runsp_c, scratch-dir), and tasks (optional steps in DOS and OPTIC sections).
VERSION_13.1: 25.6.2013
  • filenames up to 180 characters are now supported in all programs
  • W2kutils.c and W2kinit.F updated (for Apple Mac)
  • SRC: in all scripts (-s filename) was replaced by (-e and !-z)
    • addjoint-updn_lapw; dstartpara_lapw (mpi-parallel dstart for core-superposition); init_lapw (support for dstart in parallel, patchsymm for consistency check of case.struct); initso_lapw; makescratch_lapw (creates scratch directory, used together with the new -scratch switch in run and x scripts); min_lapw; opticpara_lapw; restore_lapw (HF-files); run_kgenhf_lapw (uses automatically identical meshes for IBZ and FBZ); run_bandplothf_lapw; runeece_lapw (bug-fix for runsp_c); runsp_c_lapw (fix for -eece); runfsm_lapw; runafm_lapw;
    • create_add_atom_clmsum_lapw (experimental script, which needs further improvements. It creates a starting density not solely from init_lapw, but uses the density from a "similar" converged case. "Similar" means that the cases are "identical" except that ONE atoms has been added (or removed). Usefull for "difficult to converge, big cases";
    • dosplot2_lapw (support for "combined SUM-DOS", default layout);
    • dosplot_all_lapw (plots all partial DOS of case.int in a default way);
    • prepare_xsf_lapw (generates 3D-density mesh in xcrysden-format).
    • init_hf_lapw (initialize a hybrid-DFT calculation);
    • init_mbj_lapw (initialization in 2 steps of a mBJ calculations);lapw1para_lapw; lapwdmpara_lapw (will not sumup the scf2 files again);
    • makestruct_lapw (a command line tool to prepare case.struct similar to the structeditor of w2web. Experienced Wien2k-users will love it !! Based on an idea and scripts contributed by Morteza Jamal).
    • reduce_rmt_lapw (new script which reduces sphere sizes and interpolates density (clmsum) file to new mesh. Usefull when spheres touch during min_lapw or MSR1a optimization);
    • run_lapw, runsp_lapw (Cholesky check for iterative diag, rerunning with full.diag, new -scratch switch);
    • save_lapw (HF-files, -optic for saving optic files);
    • siteconfig_lapw (modified defaults, FFTW2/3 support, perl-path fix); testpara_lapw;
    • x_lapw (support for parallel dstart, spaghetti from case.energy, "x lapw1 -p -d" creates .processes file for lapw2/lapwdm without lapw1 in batch-jobs, new -scratch switch);
    • x_nmr_lapw (master script for NMR calculations);
  • SRC_aim: aim.f (support for longer filenames)
  • SRC_dstart: mpi-parallel version of dstart (dstart_mpi). Useful for large cases (more than 20 atoms) and in particular during scf-cycles with .lcore (superposition of core-charge density). It requires an additional line in .machines: "dstart: node1 node2 ..." .
  • SRC_elast: fixes in p-dependend anaelast.f and anaelast_pressure.f
  • SRC_hf: various fixes to obey f90 standards
  • SRC_kgen: fixes to obey f90 standards
  • SRC_lapw0: improved derivatives in drho.f; gpointm.f (fixing symmetry breaking); lapw0.F (removed 0-r0 integration); fftw-fixes (new versions of fftw3, fix for fftwpack+mBJ, gfortran-compatibility)
  • SRC_lapw1: major update. lapw1 supports now an arbitary number of local orbitals/atom (needed for NMR, but maybe also for spectroscopy of unoccupied states); atpar.F: if there is a LO at "high energy" (0.3), it is set to EF+0.2 Ry (instead of EF-0.2 Ry). This should remove problems when two E-parameters of the same atom and l come too close together (eg. C-atom); coors.f: support for NMR (korig, NUME=NMAT); lopw.f (PW exhausted error fixed with second pass); iter-diag will stop when cholesky-error appears (and run-scripts will do full-diag step); select.f (search-ranges modified);
  • SRC_lapw2: l2main.F (preperations for dmat in lapw2, but Gamma-only); atpar.F+fomai2.F (fix for mpi and different JRJ for different atoms); fft_modules (FFTW_BACKWARD); reads optional "iqtlsave" and stops for "wide" low-E bands
  • SRC_lapwso: major update: bug fix for relativistic-LOs AND "non-cubic symmetry" in non-spinpolarized calculations (RLOs introduced a small splitting of some 2-fold degenerate states), support for an arbitrary number of LOs (similar as in lapw1).
  • SRC_mixer: new version 6.0 from L.Marks. Takes a few additonal optional input switches (VSLOW, SLOW, FAST) to tailor MSR1a behaviour for different cases.
  • SRC_mini: wrtscf.f: small adaption to fit new mixer-scf format
  • SRC_nmr: new module to calculate the NMR chemical shift. See UG.
  • SRC_optic: small fix in mmatcv.f, severe bug fix in sph-UPcor.frc for XMCD with more than 22 atoms
  • SRC_pairhess: small fix in patch.f
  • SRC_spaghetti: support for plotting bands from case.energy file (switch -enefile)
  • SRC_symmetso: small symmetry fix
  • SRC_symmetry: small symmetry fix
  • SRC_sumpara: selective summation of clmval,scf2,scfdm,dmat files depending on the task
  • SRC_trig: fmax.f modified (formatted read); str2xcr.f, sub_columns added
  • SRC_telnes3: small fixes
  • SRC_tetra: support for combined "SUM-DOS", i.e. tetra can sum-up several partial DOS as given in the input (producing case.dossum). Plotting of these SUM-DOS is also supported by dosplot2_lapw.
  • SRC_templates: case.inxsf (for prepare_xsf_lapw) and case.in0_grr_hf (for full hybrid-DFT). All case.XXX files are now also linked to template.XXX
  • SRC_lstart: small adaptions (minimal E-core)
  • SRC_lcore: higher accuracy for core-eigenvalues
  • SRC_lapw3: severe bug-fix for some gmax (K-lists were different and not added correcly).
  • SRC_lapw5: The specification of the coordinates (IX,IY,IZ,IDV) can now also be 4 real numbers (optionally).
  • SRC_lib: missing lapack-routines added
  • SRC_structeditor: several new functions have been added.
  • SRC_Tmaker: auxilliary program which creates case.struct, provided by M. Jamal (together with the makestruct_lapw script).
  • SRC_w2web: save_lapw option added, updated scf-options, init_mbj and init_hf added, several small other fixes
VERSION_12.1: 22.7.2012
  • SRC: analyse_lapw (support for :GAP); clean_lapw (-r for recursive clean); dosplot2_lapw (more cases); several new/modified scripts for the "elast" package (pressure dependency); hfpara_lapw; init_lapw (support for two different setrmt versions); initso_lapw+make_inso_lapw+parseline_lapw (severe bugs fixed, completely rewritten); irreppara_lapw (support for so and hf); lapw1para_lapw+lapw2_para+lapwdmpara_lapw+lapwso_para (auxilliary files on local /tmp, support for cpu-binding to cores); opticpara_lapw (support for HF, bug-fixes, cpu-binding); save_lapw (new -dos and -band switches, support for full-HF/hybrids); restore_lapw (HF-support); new scripts for Hartree-Fock/full-hybrids (run_bandplothf_lapw, run_kgenhf_lapw); run_lapw+runsp_lapw (support or full HF and hybrid-functionals, better support for MSR1a structure optimization, density matrices for LDA+U generated in lapw2 step (no lapwdm except for SO)); setrmt_lapw (more element-specific RMT-settings, larger differences between atoms, -orig switches to old scheme); siteconfig_lapw (various adaptions, support for taskset, MPI_REMOTE, MKL_TARGET_ARCH); testconv_lapw; testpara_lapw; vec2old_lapw (SCRATCH problems); vec2pratt_lapw; x_lapw (various fixes, FERMI into case.in1 more save, mixer takes -orb switch, hf-support, tetra can run with case.energy instead of case.qtl)
  • SRC_afminput: bug fix: local rotation matix removed for symmetry determination
  • SRC_aim: small fix for zero density
  • SRC_broadening: small fix for consistent input
  • SRC_dstart: produce better case.in0; ES-format, support for "precise positions"
  • SRC_elast: various updates, C_ij pressure support
  • SRC_eosfit: formatted read of lattice parameters
  • SRC_fsgen: fix in hex_fs_mesh.f
  • SRC_hf: new module to calculate HF (full exact exchange) and hybrid-DFT. Since this is rather time consuming, a serial and a fine-grain mpi-version is supported (mpi is here very useful even for small systems). Check UG
  • SRC_joint: security check for kgen and weight consistency
  • SRC_kgen: support for HF k-mesh
  • SRC_lapw0: support for fftw versions 2 and 3.3 (both,sequential and parallel, modified Makefile to -DFFTW2 or -DFFTW3); fix for brj (low densities); spin-rescaling; mpi-parallel version reads clmsum only once and distributs rho; support for full-HF and hybrid-DFT, PBE0, B3LYP, BLYP, YS-PBE0 (similar to HSE); support for ES-format and longer FHF-format; test/support for "precise positions"; W2kutils updated
  • SRC_lapw1: reduced I/O for mpi-calculations, ES-format, fix for Hinv-reading; lopw.f (K selection for LOs); select.f (higher precision E-l); important fix for blocksize when using recent (12.x) versions of mkl (dscgst.F, zhcgst.F) leading to core dumps, seclit_par.F (mpi-iterative diagonalization fix for linear dependency); W2kuils updated
  • SRC_lapw2: support for fftw2 and fftw3 (-DFFTW2 or -DFFTW3); dfrad.f, fermi.F (gap and band-range-listings); I/O reduction for mpi; fsumai1.F (speed increase for mpi-forces), more precise :FVA :FSU; small format change for case.qtl; W2kutils updated
  • SRC_lapwdm: Magnetization direction in SO calculations corrected for triclinic and monoclinic cases; fix for radial expectation values (KRAD .ne. 0 or 1)
  • SRC_lapwso: init.f (severe bug fix for LDA+U calculations with complex vorb potential).
  • SRC_lcore: minor changes, more precise :FCO
  • SRC_lib: lapack routines updated
  • SRC_lstart: insld.f (R0 warnings updated), "print"-statements for ifort12-bugs
  • SRC_mixer: massive changes for MSR1 and MSR1a modes (thanks to L.Marks) making MSR1a now the recommended structure optimization method, support for "precise atoms" and HF
  • SRC_nn: speedup, additional optional dstmax input
  • SRC_optic: planew.frc: step-function array redimensioned, important bug fix for spin-polarized spin-orbit calculations and magnetization-direction other than (001) (off-diagonal elements were wrong in this case)
  • SRC_pairhess: various optimizations
  • SRC_qtl: format changes, weight-errors for spin-polarization fixed, bug fix for monoclinic or triclinic lattices
  • SRC_spaghetti: format change, axis length for monoclinic-CXZ lattice fixed
  • SRC_sumpara: suffort for more precise :FVA :FSU :FCO
  • SRC_sumhfpara: new package for full HF
  • SRC_symmetry: rstruct.f (variuos fixes for more precise positions and equivalency, fix for "negative positions", gamma=120 degree),
  • SRC_telnes3: format changes of "long lines" (describetask.f); elnes.f (windwos=.false.)
  • SRC_templates: case.inelastp1, case.inhf, elast.inelastp2
  • SRC_tetra: Possibility to plot total DOS from case.energy (without case.qtl) using Gaussian/Lorentian broadening; new parsetext.f
  • SRC_trig: join_vectorfile.s fixed
  • SRC_vecpratt: several improvements
  • SRC_lib: added several new routines to lapack_lapw
  • SRC_w2web: telnes3 support, new setrmt support, support for save_lapw with options, analysis shows also :GAP, initso fixed, instgen fixed; init (hint for RKmax); min: support for MSR1a and PORT; bands (save); dos (save); single_programs (more programs and options), gnuplot-plotting updated; save_lapw (updated); structeditor (setrmt-options)
VERSION_11.1a: 14.6.2011
  • SRC_w2web: Unfortunately SRC_w2web was not updated in WIEN2k_11. The corrected version supports now TELNES3 and includes several bug fixes ( plotting using gnuplot ) and enhancements.
VERSION_11.1: 5.4.2011
  • SRC: init_lapw (error handling for sgroup, symmetry, R0), init_phonon_lapw (fix for run_phonon script), initso_lapw (hints to avoid "NULL-MATRIX error"), make_inso_lapw (fix for identical atomnames); instgen_lapw, migrate_lapw (.lcore added); runeece_lapw (different default for xc-grid, which has some influence on the final results); run*_lapw (support for -qdmft and MSR1a structure and scf minimization); runsp_c_lapw (runs lapw2 only once); setrmt_lapw (additional switch -a Ti:1.95,C:1.7 for fixing RMTs at certain values); siteconfig_lapw (support for gfortran, ifort12, MKLROOT-variable), testconv_lapw, vec2old_lapw (support for rcp, better $SCRATCH support); vec2pratt_lapw, x_lapw (support for join_vectorfiles,telnes3,dmftproj,cif2struct, mixer,XMCD,detection of complex case, -alm* -fbz -telnes -qdmft switches, better writing EF into case.in1); *para_lapw (pwd error message fixed, allow for "." in hostnames, remove temporary files); dosplot2_lapw,dosplot,Curve,opticplot,rhoplot,specplot (compatibility with newer gnuplot), write_inq_lapw (for telnes3, creates case.inq from case.innes)
  • SRC_cif2struct: set accurate "1/3" for hex systems
  • SRC_clmcopy: support for format with 1 more significant digit
  • SRC_fsgen:hex_fs_mesh.f (support for one more plane)
  • SRC_joint: support for XMCD calculations added by Lorenzo Pardini, several new subroutines added
  • SRC_kgen: check for plausible "nx,ny,nz" input
  • SRC_lapw0: mBJ routines enhanced (heavy elements, strange tau values), sequential fftw-support added (to gain a (small) speedup, you have to use the fftw-routines from the mkl, not from the ordinary (self-compiled) fftw-sources. In order to be able to use them, you have to compile the corresponding mkl-interface. See the UG for some hints on that. In addition you have to add in the Makefile FOPT: -DFFTW2 and add the fftw-library -lfftw2xf for linking), modified xcpot-mesh inside spheres because of symmetry breaking --> may change slightly the final results
  • SRC_lapw1: lopw.f: PW-selection changed to stricter criterium (can avoid ghostbands in some cases); SymmRot.f added, correct reading of vorb (fixing early 10.1 error for complex cases);
  • SRC_lapw2:sequential fftw-support (see comments for lapw0), small speed-up (mpi, forces), support for DMFT calculations (Aichhorn/Georges/Biermann et al.)
  • SRC_lapwdm: small fixes, better rotdef.f
  • SRC_lapwso: correct reading of vorb (fixing early 10.1 error for complex cases); garadme.f: adding stupid write statement for fixing ifort12 bug
  • SRC_lcore: corrected case.rsplcoreup/dn files for spin-polarized core-superposition
  • SRC_lstart: writes MSR1 as default mixing option into case.inm
  • SRC_mixer: major changes by L.Marks. MSR1, MSEC3 modes, MSR1a mode for simultaneous optimization of density and posititions. For a detailed description see the UG and the Mixer_README_4.1.pdf file.
  • SRC_optic: support for XMCD calculations added by Lorenzo Pardini, see UG
  • SRC_phonon: support for PHONON_5, which allows atom-names with up to 3 characters
  • SRC_qtl: qtlmain.f fix for local rotations by Masao ARAI
  • SRC_spaghetti: comprel modified for one case (LaRu2P2)
  • SRC_symmetry: higher accuracy for detection of positions "near" 1.0; wrong multiplicity of an atomic site gives now an "ERROR".
  • SRC_symmetso: fix for reading case.dmat/vorb (complex cases), support for triclinic lattic, higher accuracy of positions
  • SRC_telnes3: new package by K.Jorissen, replaces SRC_telnes
  • SRC_templates: case.in7 added
  • SRC_tetra: small bug-fix
  • SRC_trig: new program: join_vectorfiles to combine "parallel" vertor/energy files into a single file. (Contributed by P. Wissgott, TU Wien).
  • SRC_vecpratt: various small fixes
  • SRC_w2web: you can now delete a session AND its data
VERSION_10.1: 7.6.2010
  • SRC: various fixes and improvements for the following scripts: clean_lapw, clmextrapol_lapw (does not destroy clmsum file when case.rsp is missing), extract_aim, init_lapw (support for core-density superposition with .lcore file; WARNING for unphysical R0); initso_lapw (rewritten by Morteza Jamal, together with make_inso_lapw it lets you define various options when generating the required input file case.inso); lapw1_para; lapw2_para ( -qtl option works now also with parallel vectors on $SCRATCH); min_lapw (tests for case.rsp before it does a charge extrapolation, new options to support iter.diag.); opticpara_lapw (correct handling of .processes file); restore_lapw;
    all run*_lapw scripts:
    • by default EF is inserted into case.in1 and lapw1 will replace all default energy parameters ("0.3") by EF-0.2. When you want to keep the old behaviour, you must specify -in1old (and keep EF at 0.5Ry).
    • iterative diagonalization: -it will try to select iter.diag from the first iteration on; -it1 will recreate case.storeHinv files at first iteration; -it2 will do a full diagonalization, then create case.storeHinv in the 2nd cycle, and thus reach iter.diag speed only in the 3rd iteration.
    • -noHinv lets you switch to the iterative diagonalization without storing Hinv (maybe better in cases of slow I/O or difficult cases)
    • -vec2pratt use vec2pratt instead of vec2old for iterative diag. (L.D.Marks)
    • "touch .noHinv" removes case.storeHinv files and restarts iter.diag
    • Printing header into dayfile and case.scf (:LABEL)
    • case.in0_grr will initiate a second call to lapw0 using this input file. Necessary for modified Becke-Johnson potential or for decomposing E-xc into E-x and E-c.
    • the presence of .lcore file will remove case.clmcor and initiate a superposition (x dstart -lcore) of the core densitites creating case.clmsc. .lcore will be created automatically by init_lapw when you neglect core-leakage warnings. Note, since dstart is not parallelized, it can be slow for large cases.
    save_lapw; siteconfig_lapw (support for ifort 11.1, hints about ifort-linking and environment); testconv_lapw (-cc will not take the average :DIS, but the maximum for a particular atom, which is a much tighter criterium); vec2old_lapw (-local switch copies from $SCRATCH to the local directory); vec2pratt_lapw (by L.Marks, makes a Pratt-mixing of old and new vectors instead of a copy for iterative diagonalization); write_in1_lapw; x_lapw ("x paihess -copy" copies the files for usage in min_lapw, "x dstart -lcore" superposes core-densities, "x lapw0 -grr" calls lapw0 with case.in0_grr, "x lapw1 -it -noHinv" selects iter.diag. without Hinv, various other updates, "x lapw2" will insert EF into case.in1)
  • SRC_w2web: "Tools": supports generation of .lcore, case.inm_vresp, case.in0_grr; "download" option fixed; support for new lstart option;
  • SRC_2Doptimize: produces proper backslash character in scripts.
  • SRC_cif2struct: fix for inaccurate 1/3,... in hexagonal SG.
  • SRC_dipan: fix for more than 99 atoms
  • SRC_dstart : support for superposition of core densities
  • SRC_joint: small fix in band analysis
  • SRC_lapw0 : support for "modified Becke-Johnson" potential to obtain proper band gaps; possible analysis of E-tot with contributions of E-kin and E-xc; total energy corrected for charged cells (should now be formally correct, but does not include ad hoc corrections due to periodic images); several input enhancements like a "print switch" to reduce output0 file or a PARAMETER "restrict_output" (in param.inc) to limit the number of case.output0XXX files for lapw0_mpi; rotdef.f "symmetrized"; W2kinit.F and W2kutils.c added (thanks to L.D.Marks; sets stacksize to unlimited); changes in mpi-version : "crash security added", "EFG-structure" and calls to MPI_ADDRESS or MPI_GET_ADDRESS removed (should work now with MPI 1 and 2);
  • SRC_lapw1 : tries to read EF from case.in1 and modifies all default energy parameters (0.3) to EF-0.2; bug-fix for L=7 "cubic harmonics"; iterative diagonalizations : switch between storing or not Hinv added (activated by the presence of files at unit 200 and 201, see x_lapw); tighter test for approximate linear dependency when selecting a K-vector for the local orbitals (removes sporadic " choleski stops "); rotdef.f "symmetrized"; W2kinit.F and W2kutils.c added (thanks to L.D.Marks; sets stacksize to unlimited); changes in mpi-version: "crash security added"; PARAMETER "restrict_output" (in param.inc) to limit the number of case.output1_y_proc_XXX files for lapw1_mpi
  • SRC_lapw2: bug fix in fourir.F: for some lattices (mainly centered lattices) it could have happened that not all non-zero Fourier-coefficients of the density have been calculated, but the latests (smallest) are missing;rotdef.f "symmetrized"; W2kinit.F and W2kutils.c added (thanks to L.D.Marks; sets stacksize to unlimited); changes in mpi-version: "crash security added",PARAMETER "restrict_output" (in modules.F) to limit the number of case.output2_y_proc_XXX files for lapw2_mpi
  • SRC_lapwdm: speed-up for parallel run and only 1-kpoint per parallel job;
  • SRC_lapwso: rotdef.f "symmetrized";
  • SRC_lcore : bug fix for potential shift (outside RMT), which was the reason that sometimes a potential shift still did not help to put high-energy states as core; writes core density beyond RMT suitable for superposition with dstart; iprint switch added to reduce size of case.outputc
  • SRC_lstart: WARNING if R0 is too big; default "NBAND" in case.in1 for iter.diag. increased; alternate selection of "core" states by "charge confinement" instead of energy (in particular for 4f semi-core states of 5d elements), case.outputst contains "readable" information on core state selection and suggestions to touch .lcore for core density superposition (see run_lapw description); first line in case.in1_st has been changed.
  • SRC_mini: proper format option of case.scf_mini;
  • SRC_mixer: fixes sevire bug for case.dmatdn (case.dmatdn was never mixed but taken completely from the new output. There is no problem when your calculations converged); support for E-kin output; small fixes for spin-pol. case and accuracy
  • SRC_nn: prints name of newly generated case.struct_nn file
  • SRC_optic: speed improvements, optional input nbvalmax (number of full occupied bands) to save time;
  • SRC_orb: small fix
  • SRC_qtl: small fix for more than 27 atoms
  • SRC_supercell: CXY structures can produce supercells with P or CXY lattice
  • SRC_symmetso: fixes for monoclinic angle and centered cells (similar to SRC_symmetry)
  • SRC_tetra: can produce a DOS with a single k-point (for big cells with more than 100 atoms) using Gaussian or Lorentzian (or both) broadening (see case.int description)
  • SRC_trig/xyz2struct.f: several improvements (rounding errors for H lattice)
  • SRC_vecpratt: new package contributed by L.D.Marks. Can alternatively be used in iterative diagonalization. It will Pratt-mix two old vectors instead of just copying. (activated with the -vec2pratt switch in run_lapw)
  • SRC_lib/lapack_lapw: new subroutines included
  • The "unsupported software" section became new packages, in particular for phonons, wien2wannier, critic, and elastic constants.
VERSION_09.2: 29.9.2009
  • SRC: various fixes and improvements for the following scripts: ana2D_lapw, clean_lapw, dosplot2_lapw, init_lapw, init_phonon_lapw, instgen_lapw, lapw0para_lapw, lapw1para_lapw, lapw2para_lapw, lapwsopara_lapw, min_lapw, restore_lapw, runfsm_lapw, runsp_c_lapw, runsp_lapw, save_lapw, siteconfig_lapw, testpara_lapw, x_lapw.
    setrmt_lapw (slightly modified RMT settings), write_in1_lapw has a new option [-ef]. When specified, it will only update the default energy-parameters 0.3 to EF-0.2. All scf scripts (run_lapw, ....) take a new switch -in1ef, which activates the new option.
    I recommend using -in1ef instead of -in1new N.
  • SRC_w2web: band.pl (xmgrace file download), dos.pl (download of ASCII-DOS files), executor.pl (instgen_lapw, lstart-PBEsol, -in1ef switch), scf*.pl (-in1ef switch), extract-dos-cases_lapw, initlapw.pl (case.inm_st removed, AFM messages/logic), min.pl (better pairhess support), optic.pl (ASCII-download), rho.pl (case.rho download), single.pl (instgen support), xspec.pl (ASCII-download)
  • SRC_2Doptimize: setup2D.f
  • SRC_aim: aim.f, charge.f, dtdtylm.f, dtylm.f, follown.f, moduls.frc,outin.frc ,rsurf.f,sphere.f,sternb.frc,surf.f,
  • SRC_arrows: allows now to display differences between two structures or "forces on the atoms" from a single calculation.
  • SRC_eosfit: prints now also the "cubic" lattice parameter (not just the equillibrium volume).
  • SRC_dipan: calculates the off-site dipolar contributions to Bdip and Eanisotropy. Thanks to P.Novak.
  • SRC_fsgen: fcc_fs_mesh.f (new plane added)
  • SRC_kgen: removed printout of "wrong" symmetry operations
  • SRC_kram: fix for (zero) broadening
  • SRC_lapw0: various changes in several files, support for new DFT functionals (PBEsol)
  • SRC_lapw1: coors.f (dimensioning with min(nume,nv+nlo)), new and further improved iterative diagonalization
  • SRC_lapw2: deter.f fixed, scf-file contains ZZ and name of atom;
  • SRC_lstart: larger default for number of bands in iter.diag., PBEsol support
  • SRC_mini: small adaptions to PORT
  • SRC_mixer: various improvements and speedup
  • SRC_nn: print "bond-valences", optional "accuracy limit" for equivalent atoms
  • SRC_pairhess: various improvements for better starting Hessian; includes new programs struct2cif, struct2xyz and eigenhess (see UG). Thanks to L.D.Marks
  • SRC_phonon: small fix
  • SRC_sumpara: small fix
  • SRC_supercell: R lattices can now be transfered into H supercells
  • SRC_symmetso: various fixes (thanks to P.Novak)
  • SRC_trig: improved xyz2struct.f
  • SRC_tetra: support for RXES spectra (k-dependent weights)
VERSION_09.1: 5.2.2009
  • SRC: save_lapw, restore_lapw (adding vresp-files); instgen_lapw (massive change: allows to select spin-states for each atom); init_lapw (support for new instgen_lapw); lapw0para_lapw (); lapw1para_lapw (small fix for certain hostnames); addjoint-updn_lapw (support for multiple columns); siteconfig_lapw (support for pathscale compiler, rsh/ssh selection for vec2old, fftw_mpi-support); configure_int_lapw (thanks to Morteza Jamal; easy input generator for case.int); clean_lapw (-r switch cleans recursively all subdirectories); userconfig_lapw (gets shell from getent command); x_lapw (fix for $argv1 problem, support for arrows, modifications for qtl), init_phonon_lapw (support for batch-mode of init_lapw and initialization of every 2nd case for pos/neg displacements); ana2D_lapw and set2D_lapw (for 2D_optimize)
  • SRC_2Doptimize: thanks to Morteza Jamal; package for 2D structural optimization (Volume and c/a; i.e. tetragonal and hexagonal structures) with convenient analysis
  • SRC_arrows: thanks to E.Kabliman, interface program to xcrysden. It allows to draw arrows which indicate the atomic movements during a structure optimization.
  • SRC_lapw0: lapw0_mpi includes fftw_mpi parallelization (needs additional fftw package, but this reduces drastically the memory requirements (thanks to R.Laskowski). Various other optimizations and fixes also for the sequential version. New hybrid-functionals implemented (with WC and PBEsol).
  • SRC_lapw1: improving memory management,
  • SRC_lapw2: unformatted *tmp files, fix for ALM option, printing :GAP for insulator
  • SRC_lapwdm: small fix
  • SRC_lib: blas_lapw updated for generic version (thanks to M.Divis)
  • SRC_lstart: changes for some defaults in case.in1 and case.inq
  • SRC_mixer: reduction of memory; new option MSEC2 mixes higher LM terms only with pratt-mixing for cases where memory or disk-space of broyden files is a problem.
  • SRC_optic: new option to analyse contributions from different atoms to the optical tansitions (see UG).
  • SRC_orb: small fix
  • SRC_phonon: phonon2wien2k_sym.f: small fix for hexagonal lattice
  • SRC_qtl: several fixes (spin-orbit, f-splitting, rotations,...) by P.Novak, J.Rusz and PB. Can now be used for TELNES (option 88,99) without "full k-mesh".
  • SRC_spacegroup: runs now for monoclinc spacegroups AND angles=90 degree. However, please note that this is potentially dangerous, since for certain monoclinic spacegroups the "monoclinic axis" is then not defined uniquely and we make a certain assumption (usually angle gamma.ne.90) for this.
  • SRC_tetra: small fix
  • SRC_trig: xyz2struct.f: various improvements to enhance flexibility (see UG).
  • SRC_w2web: support for new features (new instgen_lapw in initlapw.pl; executor.pl, conf_int_lapw in dos.pl, band.pl, edit,pl, structend.pl)
VERSION_08.3: 18.9.2008
  • SRC: addjoint-updn_lapw added (for spin-polarized optics); lapw0_para, opticpara_lapw (tail +2 problem fixed), x_lapw; userconfig_lapw updated; run_lapw (fixed inM-zero force test); runfsm_lapw (rewritten from runsp, supports now LDA+U); lapw0para_lapw updated;
  • SRC_dstart: small fix
  • SRC_fsgen: update for cxz_mon_fs_mesh.f
  • SRC_joint: arbdos.f (small fix)
  • SRC_lapw0: sogga.f added
  • SRC_lapw1: BLOCKSIZE automatically adapted (L.Marks, may speedup mpi-version)
  • SRC_lapw2: fix for mpi-version, modus ALM creates file case.almblm and case.radwf
  • SRC_mini: various small improvements
  • SRC_nn: small fix
  • SRC_orb: init.f (small fix)
  • SRC_pairhess: various fixes, obeys constrained positions in case.inM
  • SRC_qtl: various fixes (dimensioning problems), SO analysis works also for non-spinpol case, normal basis works for SO calculation
  • SRC_spaghetti: spag.f (better explanations when spaghetti stops because of inconsistent irrep-files)
  • SRC_trig: add_columns utitlity program added (for addjoint-updn_lapw)
  • SRC_w2web: bugfix for optimize (initial_struct); optics (spin-polarized case), new case ($W2WEB_CASE_BASEDIR and new_case_name as directory suggested); analysis (MMT-label), email notification
VERSION_08.2: 21.4.2008
  • SRC: various fixes and improvements in analyse_lapw,init_lapw,lapw1para_lapw,lapw2para_lapw,lapwdmpara_lapw,min_lapw (calls pairhess when case.inM is not present), runeece_lapw,run_lapw (test of force convergence only for "active" atoms and after ec,cc is fulfilled),scf_monitor_lapw, siteconfig_lapw (support for ifort10+mkl10), x_lapw; new qsub-*_lapw template-files for support of queuing-systems in w2web (see UG)
  • SRC_cif2struct: (accepts "X,Y,Z")
  • SRC_dstart: consistent K-list with lapw2 for some cases, consistent gpoint.f,in0_std defaults
  • SRC_fsgen: new template for monoclinic CXZ lattice
  • SRC_kgen: adds inversion automatically except when you call "x kgen -so"
  • SRC_lapw0: param.inc (new lmax2x), xcpot1.f (accuracy increase, support for 2 gpoint-grids (pos/neg LUSE in case.in0); new iex=19 (PBEsol),iex=20 (AM05); improved accuracy for drho.f, dylm.f, grans.f (theta=0); vxclm2.f (accuracy for small rho, speed, PBEsol, AM05 functionals; lapw0.f (fix and improvements for EECE/Hybrid calculations, EECE is now mpi-enabled, support for TPSSh)
  • SRC_lapw1: WARN for NUME-limitations, fix for VORB with multimple l; fix for ifort10+mkl10
  • SRC_lapw2: Forces for LDA+U and hybrids implemented, improved EF, fixes for EECE+VRESP
  • SRC_lstart: better warnings for core-leakage, writes case.inq_st
  • SRC_mini: symmetrization of equivalent positions for H,R symmetry, better constrains
  • SRC_mixer: automatic mixing for vresp=pratt1.0; new -eece switch (vorb-mixing)
  • SRC_orb: fix for eece (error when LM list was different for different atoms), corrupted vorb_old file now accepted,
  • SRC_qtl: enhanced version with much more userfriendly input. Provides partial charges for f-states, SO-coupling (p1/2,3/2) or different local rotations (thanks to P.Novak)
  • SRC_spaghetti: cartco.f (monoclinic CXZ lattice)
  • SRC_structeditor: various small fixes
  • SRC_tetra: support for more columns in case.qtl (f-state splitting)
  • SRC_w2web: support for new QTL-program
  • VERSION_08.1: 14.12.2007
  • SRC: new scripts dosplot2_lapw, Curve_lapw (see UG, thanks to Morteza Jamal). Fixes for lapw0/1/2/dmpara; min_lapw (charge extrapolation becomes default). All run*_lapw scripts have set riter to 99 (will not remove broyden files); runfsm_lapw (fix for iterative diagonalization); runsp_lapw (fix for -eece); siteconfig_lapw, vec2old_lapw, x_lapw (x dstart -super); save_lapw (removes all *.broyd* files)
  • SRC_broadening: small fix
  • SRC_clmaddsub: fix for spin-polarization and different k-vector lists
  • SRC_clmcopy: fix for rho_k
  • SRC_dstart: fix for R-lattice (K-vector list); enhancementfactor=1 for large GMAX; default case.in0_std with IFFT 0 0 0 2. (or 1. for H-systems)
  • SRC_initxspec: "100 atoms" fix.
  • SRC_kgen: new optional input: specify 3 mesh-divisions (instead of total number of k-points)
  • SRC_kram: fix for broadening (Gamma must not be smaller than delta-E)
  • SRC_lapw0: several small changes (small fixes, internally or for some test-potential)
  • SRC_lapw1: changes to scf1/output1 file (new labels :EIG :E...); improvements for iterative diagonalization (removal of linear dependent terms, optional input parameter in case.in1, fixed possible change of number of LOs); fix for parallel complex iterative diagonalization (was completely broken in previous version); fix in sphbes/make_albl.F for low L values (LDA+U calculations); fix when case.vns file is not present
  • SRC_lapw2: fermi.F: correction for degenerate states at EF; print occupancy next to bandranges
  • SRC_lapwdm: fix for orbital (wrong sign for M=(010)) and dipolar HFF
  • SRC_lstart: small fixes; default mixing 0.2 in case.inm.
  • SRC_mixer: new version (thanks to L.Marks and R.Luke), should be even faster than the previously improved version.
  • SRC_nn: samll fix for supercell calculations of single atoms in a box.
  • SRC_optimize: rewriting of "optimize.job"; support for extrapol_lapw.
  • SRC_orb: small fix for orbital polarization.
  • SRC_pairhess: fix for F and B centered lattices (old version did not obey symmetry constrains, leading to changes in symmetry-constraint positions.
  • SRC_sumpara: small fix
  • SRC_telnes2: small fix
  • SRC_trig: new programs fmax.f and Pinver.f (work together with dosplot2_lapw; thanks to Morteza Jamal) and struct2cif.f (thanks to F. Boucher)
  • SRC_w2web: structgen will now correctly accept "a" or "0" for cubic lattice constants; support for the new kgen option; minimization: adaption for charge-extrapolation (default); new dos-interface (based on dosplot2)
VERSION_07.3: 13.08.2007 (significant changes !!!)
  • SRC: analyse_lapw (fix);new bashtime2csh.pl_lapw and clmextrapol_lapw (for charge density extrapolation during min_lapw) scripts; init_lapw (support for iterative diag (in1) and new_super.clmsum); initso_lapw; lapw*para_lapw (better support for bash, support for new mpi-versions); migrate_lapw; min_lapw (support for charge extrapolation and iterative diag, -ex, -it); opticpara_lapw ($scratch removed); run*_lapw (-it switch changed, vec2old works also for $SCRATCH, *broyd* files NOT removed after 20 cycles); save_lapw/restore_lapw (saves also case.vsp*); siteconfig_lapw (support for gfortran, seems to be a very good compiler, use it together with GOTOlib); vec2old_lapw (for iterative diag); write_in1_lapw; x_lapw (support for new/modified options (-emin X, -all X Y for lapw2), clmaddsub)
  • SRC_w2web: various changes, enhancements, fixes: structeditor supports xyz and txt files, does not require b+c lattice parameter in cubic cases, support for new options (scf and min), support for SO in various tasks, support for batch-option in initialization, optimize allows to chose struct file, restore gives list of possible files)
  • SRC_afminput: (fix)
  • SRC_aim: (fixes, d1mach, )
  • SRC_broadening : valencebroadening.f
  • SRC_clmaddsub: new program to add and subtract two clmsum files from another one (for charge density extrapolation)
  • SRC_dstart: major rewriting (using "xcpot1-philosophy" inside the spheres), significant speed-up (5 min vs. 20 h !!!) and reduced memory for cases with many atoms/cell and low symmetry
  • SRC_joint: fixes
  • SRC_lapw0: support for luse (determine angular fitting mesh), memory and speed improvements, speedup in nonspinpolarized case
  • SRC_lapw1: completely rewritten routines for mpi performance ( hamilt, horb and hns modules,...), new iterative diagonalization (gives now accurate results and is much faster than full diag.), mpi version supports now also orbital potentials (LDA+U).
  • SRC_lapw2: completely rewritten routines for mpi performance and reduced I/O, additional commandline argument (vectorsplit) for mpi-version with memory reduction, vresp and help-files only on demand,
  • SRC_lapwdm: fix in xoper.f routine
  • SRC_lib/lapack_lapw: new routines added
  • SRC_lstart: support for creation of modified input files (inm,in1)
  • SRC_mixer: new MSEC1 option contributed by L.Marks and R.Luke. In most cases this gives a SIGNIFICANT improvement, both, reducing the number of iterations and in stability. Makes old mixer options rather obsolete.
  • SRC_spaghetti: improved ps file (for character plots, where gv display was often wrong)
  • SRC_sumpara: small fix for dmatscf.f, sumpara.f
  • SRC_telnes2: latgen.f: sevire bugfix (conversion of angles to rad was done twice)
  • SRC_trig: xyz2struct.f: improvements
VERSION_07.2: 20.02.2007 (mainly bug fixes)
  • SRC: siteconfig_lapw (g95 setup with "W" fixed), runsp_lapw (fix for -in1new and -eece)
  • SRC_dstart/dstart.f: (rhok initialized with zero)
  • SRC_lapw0: eramps.f (integer do-loop)
  • SRC_lapwdm: couplx.f (small fix for MS)
  • SRC_lib: lapack_lapw library includes missing routines for SRC_mini
  • SRC_elast: anaelast.f (format) and genetempl.f (severe bug fix for MULT > 1)
  • VERSION_07.1a: 31.01.2007
  • SRC: init_lapw (support for "batch mode" for "trivial" cases). migrate_lapw, lapw1para_lapw + lapw2para_lapw + fixerror_lapw + lapwsopara_lapw + lapwdmpara_lapw ("NFS-bug fixes"), lapw0para_lapw, save_lapw + restore_lapw (case.scf2 files for -in1new switch), write_in1_lapw, run_lapw, runsp_lapw + runeece_lapw (for hybrid methods, see UG), clean_lapw, dosplot_lapw, opticpara_lapw, runafm_lapw (+ struct_afm_check to enforce AFM structure), x_lapw, siteconfig_lapw (support for g95), userconfig_lapw
  • SRC_w2web: navig.pl, struct.pl, executor.pl, scf.pl, ...
  • SRC_aim: d1mach.c
  • SRC_cif2struct: f90 cleanup
  • SRC_clmcopy: new program struct_afm_check.f added
  • SRC_dstart: -fft switch to stop after in0_st creation;
  • SRC_elast: anaelast.f: fix for an error if "MULT.ne.1"
  • SRC_irrep: f90 cleanup
  • SRC_joint: several small fixes
  • SRC_kgen: bigger default dimensions, new format for case.klisti (the old format is still working, but you MUST update lapw1 to be compatible with both, the old and new format of case.klist).
  • SRC_lapw0: several major changes: speed-up of rean0.F in parallel version; WC-potential is now option 11; fix for various bugs for charged cells and external electric field (Thanks to L.Marks), support for "exact exchange+hybrid functionals for correlated electrons". This means that on-site Hartree-Fock inside the spheres can be added (without much extra cost). The results will be "similar" to LDA+U and this method is applicable ONLY to localized electrons (It will NOT improve the band gap in semiconductors like Si).
  • SRC_lapw1: atpar.f: trap when Alm=1; inilpw.f (support for alternate klist file format); inilpw.f: support for old and new klist-format
  • SRC_lapw2: fermi.f (insulator for magnetic case fixed); :SUM written with more digits (may change :ENE; which was affected by rounding errors in parallel calculations.)
  • SRC_lapw5: rotdef5.f
  • SRC_lapwdm: significant improvement of the calculations of orbital or dipolar hyperfine fields by P.Novak. See Pavels notes in http://www.wien2k.at/reg_users/textbook/Bhf_3.ps
  • SRC_lcore: core eigenvalues writted with more digits (may change :ENE; which was affected by rounding errors when summing over many core electrons.)
  • SRC_lstart: WC potential added as option (PW91 removed)
  • SRC_mixer: rean0a.f speedup
  • SRC_optic: sph-UP.frc (support for more than 999 eigenvalues)
  • SRC_optimize: fix vor variation of gamma
  • SRC_orb: updates for Hybrid functionals
  • SRC_pairhess: small fixes, f90 cleanup
  • SRC_structeditor: small fixes
  • SRC_sumpara: f90 cleanup
  • SRC_symmetry: GMAX new default = 12 (20 for Hydrogen)
  • SRC_symmetso: f90 cleanup
  • SRC_templates: case.ineece
  • SRC_tetra: allows more than 21 cases
  • VERSION_06.4: 24.08.2006
  • SRC: eplot_lapw (-f switch); grepline_lapw (-s for silent); init_lapw (support for new case.in0 from dstart), lapw1para_lapw, lapw2para_lapw (NFS-bug fix),parabol_fit_lapw (for more dim. structure optimization and new optimize options); run*_lapw (40 default iterations, better support for multiple convergence criteria); siteconfig_lapw (SUN,linuxif8 options), x_lapw (eosfit6, pairhess, constraints for mini, xmgr file for spaghetti, in0_std)
  • SRC_w2web: initlapw.pl (case.in0_std after dstart); struct.pl (format change), min.pl (support for automatic pairhess call + inM file)
  • SRC_*: identical rotdef.f in all programs, or renaming to rotdef1.f; corresponding changes in latgen.f,... when necessary; cputim.c and cputim_generic.c changed in all programs; struct-file format for symop and positions in all programs which read/write case.struct (8 digits after the comma)
  • SRC_broadening: various fixes by Kevin Jorissen
  • SRC_cif2struct: support for *.cif / *.CIF
  • SRC_dstart: GMIN warning; FFT-mesh calculation and generation of case.in0_std
  • SRC_eosfit6: new program (see UG), performs least squares fit for multi-dimensional lattice parameter optimization (parabolic approximation)
  • SRC_joint: small bugfix
  • SRC_lapw0: FFT-grid parameter + scaling read from case.in0 (optionally). It turns out, that for certain cases (lattic parameter optimization with GGA) a constant AND dense FFT mesh is very important for numerical stability. We have thus reduced the default GMAX, but introduced a fixed and finer FFT mesh (important only for E-XC in the interstital; increases slightly the xcpot3 time); support for the new Wu-Cohen GGA, which gives better results for equillibrium lattice parameters than PBE in many cases (except group-2 elements, 3d metals, molecules)
  • SRC_lstart: radial mesh warning changed, f90 cleanup
  • SRC_mini: linear constains of several positions (thanks to B.Yanchitsky), see $WIENROOT/SRC_templates/case.constraint
  • SRC_optimize: new option 8 (vary C/A + Volume); small fixes
  • SRC_pairhess: new program by J.Rondinelli, Bin Deng and L.Marks (http://xxx.lanl.gov/abs/physics/0608160). Creates an approximate hessian matrix (in .minpair) for structure minimization using the PORT option, reduces in many cases the number of geometry steps significantly. Usage (see UG): x pairhess; cp case.inM_st case.inM ; cp .minpair .min_hess ; cp .minpair .minrestart; min_lapw
  • SRC_sgroup: code cleanup
  • SRC_spaghetti: generates now case.bands.agr, which can be directly opened with xmgrace (thanks to juergen.spitaler@mu-leoben.at)
  • SRC_symmetry: monoclinic angle gamma automatically constraint to 88-92 degree when finding symops; default-GMAX reduced to 12.0
  • SRC_symmetso/class.f: redefinition of ISPLIT
  • SRC_telnes2: various small fixes
  • VERSION_06.3: 18.05.2006
  • SRC: instgen_lapw,lapw1para_lapw, lapw2para_lapw (NFS-bug),migrate_lapw, siteconfig_lapw, x_lapw
  • SRC_w2web: struct.pl (inst-file), executor.pl (supercell), initlapw.pl (case.inst updated with changes of case.struct), telnes2.pl (hint for expert-mode)
  • SRC_aim: interst.frc (fixes temporary error made in previous distribution)
  • SRC_clmcopy: Support for more than 999999 PW
  • SRC_irrep: f90 cleanup
  • SRC_joint: memory reduction (thanks to F.Boucher)
  • SRC_kgen: small output adjustment
  • SRC_lapw0: least squares fit removed, rean0 speedup (thanks to L.Marks), fft-params printed to scf0
  • SRC_lapw2: fermi-energy with TETRA for insulators fixed (nonmagnetic only), real*16 removed
  • SRC_lapw3: f90 cleanup
  • SRC_lapw7: f90 cleanup
  • SRC_lcore: f90 cleanup
  • SRC_lstart: f90 cleanup, adjustment of EMIN/EMAX (case.in1,in2) to E-core, core-leakage warning
  • SRC_mini: format fixes
  • SRC_mixer: support for "open-core 5f", "big"-check for large diff on one atom
  • SRC_nn: small fix for only one nn-atom
  • SRC_spaghetti: f90 cleanup
  • SRC_supercell: f90 cleanup
  • SRC_symmetry: testing accuracy of positions increased by one digit
  • SRC_telnes2: f90 cleanup
  • SRC_templates: adjustments to case.injoint and case.inop
  • VERSION_06.2: 9.03.2006
  • Support for more than 999999 PW coefficints in clmsum/vns,... This required changes in SRC_dstart, lapw0, lapw1, lapw2, lapw3, lapw5, mixer, sumpara, symmetso, clminter. Old files are still compatible.
  • SRC_lapw5: Severe bug fix (introduced in WIEN2k_06.1) in outin.frc. The density in the interstital region is wrong in WIEN2k_06.1.
  • SRC_mini: fix for the NEW1 option (introduced in WIEN2k_06.1). It changed positions even when restricted by 0.0 in case.inM
  • SRC: lapw0para_lapw,lapw1para_lapw,lapw2para_lapw: removing of some "parallel" files (vsp/vns/klist_*/weigh*) to work against the "NFS-bug".
  • SRC_optimize: support for full optimization of lattice parameters (tetragonal, hexagonal, orthorhombic and monoclinic structure)
  • VERSION_06.1a: 6.03.2006
  • SRC: siteconfig_lapw (-i-static removed), userconfig_lapw (STRUCTEDIT_PATH corrected),
  • SRC_w2web/libs/struct.pl: structeditor fix (wrong conversion to Ang when units are not specified in case.struct)
  • VERSION_06.1: 23.02.2006
  • SRC: law0para_lapw, x_lapw (status check added); siteconfig_lapw (LC_NUMERIC, lib-search), userconfig_lapw (environment variables); opticpara_lapw (spinpolarization fixed); run*_lapw and lapwpara_lapw (rm case.vsp/vsn/weigh* in order to fix a possible NFS-bug on some systems)
  • SRC_aim: bader surface and charge integration rewritten by L.Marks. Significant speedup (up to a factor of 10)
  • SRC_cif2struct: small fix
  • SRC_dstart: small fix (CXZ bug)
  • SRC_eosfit: format changes
  • SRC_lapw0: fix for cubic LM > 6
  • SRC_lapw1: cbcomb.f: small fix for L=8 component; proper (smaller) allocations for mpi-version leading to significant less memory;
  • SRC_lapw2: QTL-B warnings changed (produces :WARN), fix for EF on insulators, mermin functional, other small changes
  • SRC_lapw3: fix for cubic LM > 6
  • SRC_lapw5: speedup, fix for cubic LM > 6
  • SRC_lapwdm: small changes
  • SRC_mini: new option NEW1 with adaptive steps
  • SRC_mixer: better support when the K-list changes due to modified lattice parameters, dmat dimensions fixed; warnings in mixer changed
  • SRC_nn: significant update. May lead to longer runtime, but (hopefully) more stable for extremely different lat.param (surfaces)
  • SRC_spaghetti: format change in ps file
  • SRC_sumpara: small changes
  • SRC_supercell: support for optional shift of all atoms by a constant
  • SRC_symmetry: check (and fix) that all positions are within 0 and 0.99999999
  • SRC_telnes2: insld.f: read(18 changed
  • SRC_templates: case.inaim and case.inM updated
  • SRC_trig: plane.f: support for Hex lattice
  • SRC_structeditor: new tools based on octave (mathlab) scripts and opendx to manipulate and view structures, and create arbitrary supercells and surfaces (written by R.Laskowski)
  • VERSION_05.6: 20.10.2005
  • SRC: eplot_lapw (support for Birch-Murnaghan);migrate_lapw (optional gzip,...); cancel_lapw; run*_lapw (iterative diagonalization interchanged with full diagonalization every Xth scf-cycle: -it X); opticpara_lapw; siteconfig_lapw, x_lapw
  • SRC_w2web: small fixes, support for "-it X"
  • SRC_lapw1: coors.f, tapewf.F, modules.F: fix of the "famous" monoclinic CXZ-bug (thanks to Georg Madsen !!) ; iterative diagonalization performs only one step (NUMIT=1 in secr5.F)
  • SRC_broadening: fix for ABSORB and EMIS options
  • SRC_eosfit: support for Birch-Murnaghan equation of states (thanks to S.Cottenier)
  • SRC_lapw5: ylm.f replaced by numerical more stable version
  • SRC_lapwso: speed (up to factor 3 without RLOs) and memory improvements for large cases
  • SRC_telnes2: small fix in debug.f
  • SRC_symmetry: small fix for triclinic lattices
  • VERSION_05.5: 15.7.2005
  • SRC: various small fixes or adaptations in opticpara_lapw (fix for new filenames), opticplot_lapw (support for more files); runsp_lapw, save_lapw (vorb* also saved), scfmonitor_lapw, setrmt_lapw, write_in1_lapw (search for states below -3 Ry), x_lapw
  • SRC_w2web: small fixes, support for telnes2 (J.Luitz)
  • SRC_broadening: new program devoted by K. Jorissen and C.Hebert for telnes.2 broadening
  • SRC_dstart: somm2.f (double precission variables)
  • SRC_lapw0: preperation for future options
  • SRC_lapw1: support for "x lapw1 -nmat_only" (calculates only the matrix size and stops quickly)
  • SRC_lapw2: QTL-B warnings changed (gives info on atom and l), preperation for future options
  • SRC_lapwdm: small fixes
  • SRC_lcore: replacement of various single precision variables
  • SRC_orb: preperation for future options
  • SRC_sumpara: support for the new QTL-B warnings
  • SRC_symmetso: important bug fix for some symmetries (eg. hexagonal with M=100 direction). Previous version gave inconsistency with lapwdm and stopped.
  • SRC_telnes2: replacement and greatly improved new version of the telnes program for the calculation of EELS spactroscopy. Developed by K. Jorissen and C.Hebert.
  • SRC_templates: case.inM (R-trust), case.injoint, case.innes (adapted to telnes2)
  • VERSION_05.4: 25.5.2005
  • SRC: instgen_lapw can handle also "D" (Deuterium), fix to accept case.sturct_nn; usersguide update and new/modified chapters on TiO2-structure optimization and supercells; analyse_phonon: format fix; setrmt fixed; x_lapw: lstart -sigma
  • SRC_w2web: Several changes, in particular: simplification of STRUCTGEN (only necessary fields are displayed), support for: -orb and -so in bandstructure, -sigma in rho; init (fix to accept nn-struct file); new options -band, -dm; Links to Bilbao Cryst.Server for spacegroups and Brillouinzones, support for element "D"
  • SRC_eosfit: Corrected printout of Murnagan equation
  • SRC_lapw0: small fix for workfunction
  • SRC_lapw1: support for "x lapw1 -nmat_only", which prints the matrixsize (for the first k-point) to case.nmat_only (allows a quick estimate of needed ressources)
  • SRC_lapw2: l2main.F, efgsplit.f, Makefile: Changes for the "EFG" option. Works now for all symmetries and gives p,d,f contributions. Thank's to G.Madsen!
  • SRC_lapw3: speedup in various subroutines. Thanks to L.Marks!
  • SRC_lcore: fix for He-atom case.
  • SRC_mixer: rescaling of pw-mixing by number of atoms/cell
  • SRC_spaghetti: small fix for simultanious "charactor-plot" of several atoms
  • SRC_symmetry: small fix to prevent symmetry from hanging in an infinite loop for triclinic symmetry
  • SRC_templates: case.injoint: has now a default of 999 for upper band index (so that the default input does not give "zero" epsilon2 for larger cases)
  • VERSION_05.3: 3.4.2005
  • SRC: important fix for min_lapw (a force of -xxx. was tuncated to +xxx.), small fixes for lapw0para, lapw1para (for "strange hostnames"), runfsm_lapw (complex parallel case), x_lapw (qtl uses scratch)
  • SRC_w2web: small fix in structgen.pl
  • SRC_lapw1: modules.F ( important correction for the complex mpi version)
  • SRC_lcore: many routines changed to get full double precission accuracy. Note: your total energies may change slightly after this fix
  • SRC_mini: important fix for NEWT option (the damping was nonsense for 2/3 of the atoms, so NEWT did a very bad job and oszillates a lot).
  • SRC_mixer: small fix to allow format for even bigger forces, writes core-density inegrals
  • SRC_qtl: small fix in write format
  • VERSION_05.2: 25.2.2005
  • SRC: init_lapw generates case.inst "on the fly"; small fixes for x_lapw, setrmt_lapw, siteconfig_lapw, opticpara_lapw, lapw0para_lapw
  • SRC_aim: small fix
  • SRC_cif2struct: small fix in Makefile.orig
  • SRC_lapw0: small fix for mpi version
  • SRC_lapw2: fix for Makefile.orig (sortag.o) and psplit.f
  • SRC_mini: New optional input to determine "R-trusted" for first geometry step.
  • SRC_spacegroup: small fix in Makefile.orig
  • SRC_sumpara: dmatscf.f fixed
  • SRC_telnes: inilpw.f stops on error
  • VERSION_05.1: 30.1.2005
  • SRC: setrmt_lapw (automatic selection of RMT values; based on a script by G.Madsen); init_lapw (includes new setrmt_lapw); migrate_lapw (moves a "case-directory" to/from a remote host); run*_lapw (support for multiple convergence criteria -ec -cc -fc); lapwdm_para; x_lapw; lapw1/2para_lapw ($WIENROOT inserted)
  • SRC_w2web: support for setrmt_lapw; DISPLAY not set automatically anymore; adapted options for scf and min; analysis
  • SRC_dstart: dramatic speedup, in particular of recpr.f (thanks to L.Marks)
  • SRC_elast/anaelast.f: typo in output fixed
  • SRC_joint: significant speedup (thanks to F.Boucher)
  • SRC_lapw0: significant speedup in various parts (thanks to L.Marks)
  • SRC_lapw2: recpr.f speedup; band-limits around EF to scf file; Ghostband check with stop
  • SRC_lcore/fcore.f: small fix for L=10
  • SRC_mixer/mixer.f: check for proper force symmetrization and more significant digits for :FGL (important for structural optimization with HEX symmetry, where a symmetry break was possible)
  • SRC_sumpara/scfsum.f (adaption for QTL-B printout), sumpara.f
  • SRC_supercell/supercell.f: small fix
  • SRC_symmetry/pglsym.f,symmetry.f: small fix for triclinic lattic: NOFILE as default into case.in2
  • 05.2004-12.2004: "List of changes in version 4"
  • 01.2003-05.2004: "List of changes in version 3"
  • 06.2002-01.2003: "List of changes in version 2"
  • 12.2001-06.2002: "List of changes in version 1"

When you have a version prior to WIEN2k_03, you must install the complete package. Once you have WIEN2k_03, you can also update individual packages

Please note, from WIEN2k_03 on we support more than 99 inequivalent atoms/cell. For this purpose it must use a new format for case.struct, case.clm*, case.vsp*, case.vns* and case.in2* files. In addition, the output-format of case.scf had also to be adapted (3 digits for atom labels like :MMI001)

If you are upgrading from an earlier version (which is highly recommended, since we can support only the new version), you can convert all the files mentioned above using a procedure "100atomfix_lapw". (Conversion is done for the whole subdirectory tree and may take several hours when you have many large cases).


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