WIEN2k-Update information:

Current version: WIEN2k_24

Version 24 is a minor update. It contains all bug fixes and patches as listed at the Github page of Gavin Abo and many others (in particular for gfortran users). For details see below.

New features include:

• A new version of the mixer
• init_lapw: slightly modified RKMAX values for the different prec levels
• 2 new convenient options for x optimize [-job "run-command of your choice" -save "save_name of your choice"]
• At http://www.wien2k.at/reg_user/unsupported you can find new tools:
  • PY-Nodes by V. Pandey, S.K. Pandey
  • ElaTools by Shahram Yalameha
  • a couple of new videos for IRelast
  • LinReTraCe (transport properties beyond semi-classical Boltzmann techniques).

The following updates have been made:

VERSION_24.1: 31.7.2024

• SRC:
  • analyse_phonon_lapw: fix for precise positions (was announced but not done in w2k_23)
  • ana2D_lapw: fix for fits other than 5th polynom; hardcopy-defaults set to no
  • checkcomplex_lapw: returns nothing when case.struct is not present
  • check_minimal_software_requirements.sh: python3 check; fix if fftw cannot be found
  • clean_lapw: removing more files, removing zero size files
  • dstartpara_lapw: better cleaning of parallel files
  • eplot_lapw: "vol" taken as default, BM eos plotted by default
  • hfpara_lapw: sumhfpara not called for nmr calculations
  • init_hf_lapw: tests for empty case.inhf file
  • init_lapw: rkmax setting adapted for different prec levels, bug fix for kmesh specification for bct
  • init_mbj_lapw: tests also for R2V in case.in0
  • init_mgga_lapw: predefinition of more meta-GGAs; KTBM_xx support
  • init_orb: sort atom list
  • lapw1para_lapw: fix for hostnames with "." in the name
  • lapw2para: veccopy not done for hf calculations since they are already local.
  • qtlpara_lapw: missing label "single" defined
  • restore_lapw: if restored in0 file is NOT a mGGA, rm case.vtau
  • run*_lapw: additional :TAUDIS and :TAUCTOxxx for taufile conergence printed; -mix mixer-executable switch (for tests); -cc xxx honored for MSR1a convergence; case.r2v_old created; NaN-test for case.r2v_nonloc; :GRR copied to case.scf;
  • runfsm_lapw: fix for cases without inversion
  • save_lapw: rewriting simultaneous options -o -....
  • siteconfig_lapw: support for RESTRICT_OUTPUT; fixing LIBXC typo
  • testconv_lapw: fix for NaN in stress tensor
  • wplot2xsf_lapw: fix for if statement
  • write_in1_lapw: support for HDLOs; -ered xx option (to change reduction of E-parameters to something different than EF-0.2)
  • x_lapw:
    • x qtl -band (this switch adds an additional lapw2 -fermi step)
    • x lstart (unit 3 instead of 6, because of gfortran)
    • x dftd4 (fixed errors in interface)
    • x lapw5 -diff (new option for difference density)
    • x optimize [-job run-command -save savename] (new options to be included automatically into the optimize.job script)
    • xyz2struct adapted for gfortran
    • x renormalize_dmat
  • x_nmr: support for meta-GGAs (vtau and vspmgga files copied to subdirectories); -mode in1 (check for unsupported HDLOs and stop)
• SRC_2DRoptimize: fminenefitCOA.f: changing unit 5-->9; set2D_lapw and ana2D_lapw modified (2D_initial.struct, fitorder, defaults, ..)
• SRC_3ddens: write_stm.f,primitive_cell.f,write_xsf.f (more accurate bohr conversion)
• SRC_BerryPI: updated from github https://github.com/rubel75/BerryPI
• SRC_cif2struct: adding additional monoclinic spacegroups: param.inc,module.f,spacegroup.f,getsgnum.f,getlattype.f; scan_cif.f (adding SG 155 as "hexagonal" for correcting 1/3,...); module.f,scan_in.f (bohr conversion)
• SRC_dipan: dipan.f (bohr conversion)
• SRC_eosfit: eosfit.f (bohr conversion)
• SRC_eosfit6: eosfit6.f (bohr conversion)
• SRC_Globals: W2kinit.F (cornuse=true); charge.f (NOOPTIMIZE-->OPTIMIZE:0)
• SRC_IRelast: MassRho.f (bohr conversion); set_elast_lapw (Bravais latticei check improved)
• SRC_kgen: basdiv.f: fix for bct and bco lattices (variable steps in 2/3 directions)
• SRC_lapw0: modules.F: set cut-off limits (tlev,zlevel,mgga:rhocut,mgga_vcut),SWITCH-length 20-->50 ; inputpars.F (print libxc-version); vxclm2.F (mgga printchecks to unit 555 and set to lda if below limits; Jana approximation for Eg2); xcpot1.d,gpointL.f (number of grid points printing); lapw0.F: fix for LDA (gfortran) because of a non-allocated array; small print modifications to scf0; pbex.f:fix for pbe-spin-dn-low-density cutoff
• SRC_lapw1: modules.F (blocksize for ELPA changed if mod(N,BLOCKSIZE)=1); lopw.f (removed K-linear dependency test because of LOPW-error); horb.F: partial fix for HDLOs (still wrong)
• SRC_lapw2: fermi.F: (TOLMAX-->10-7 for tetrahedron integration; various increased formats), lapw2.F: :WAR printed only for myid=0;
• SRC_lapwso: lapwso.F (format extensions for LO printing to energyso file);
• SRC_lstart: printing to unit 3 instead of 6 (because of gfortran); case.inm (adding comments) (lstart.f,parse.f,insld.f,potsl.f,vxcpw2.f)
• SRC_mixer: new version 10.8. Please read the doku inside SRC_mixer or on our textbook page or listen to L.D.Marks talk at our last workshop.
• SRC_nlvdw: modules.F (RESTRICT_OUTPUT support), calc_vvdw.F (fix for mpi (isend-->send) race condition)
• SRC_nmr: make_in1.f: Stop and error message for l.eq.LOMAX; modules.F (bohr conversion)
• SRC_nn: nn.f (format changes, bohr conversion)
• SRC_optimize: writes optional run-command and savename from optimize.opt to optimize.job
• SRC_pairhess: patch.f: small fix for precise positions
• SRC_reformat: corrected C syntax to standard definition
• SRC_spaghetti: spag.f: line length for parsing the qtl-header increased
• SRC_symmetso: fixes for gfortran in make_dmat.f, make_vorb.f and vorbch.f
• SRC_templates: case.indftd4 (grad to yes, property line, remove abc line)
• SRC_Tmaker: Tmaker.f (bohr conversion)
• SRC_trig: Makefile update to compile write_inwplot; struct2poscar.f,findMINcboa.f,xyz2struct.f made compatible with gfortran; bohr conversion
• SRC_wplot: modules_rc.F: MAT_TOL changed to 1.e-6; modules.f (simpler syntax)
• SRC_w2web:
  • bin/w2web: ssl certificate generalized
  • savelapw.pl (fix for parallel runs, changing p to e for eels)
  • new scripts initmgga.pl, changemgga.pl in navig.pl
  • rho.pl: support for plotting difference densities or various potentials
  • dos.pl: rendos and rendos-plotting support
  • viewxcrys.pl: removed "$XCRYSDENDIR"
  • executor.pl: support for x optimize -options ... and -diff for lapw5
  • addklist.pl: templates from SRC_template instead of SRC (not present anymore)

• SRC:
  • hfpara_lapw: The program sumhfpara is not called for hybrid-NMR calculations.
  • init_mgga_lapw: predefination of more mGGAs
  • lapw1para_lapw: allows now hostnames with "." in .machines
  • lapw2para_lapw: veccopy not done for hybrid-DFT calculations (since they are already local)
  • qtlpara_lapw: missing label "single" defined
  • restore_lapw: if restored in0 file is NOT a mGGA, rm case.vtau
  • scf-cycles (run*_lapw): additional :TAUCTOxxx for taufile convergence printed to scf file
  • x_lapw: x qtl -band (switch added in lapw2 -fermi step)
  • x_nmr_lapw: support for mgga (vtau and vspmgga files copied)
• SRC_lapw0: inputpars.F, lapw0.F: small print modifications to scf0
• SRC_lapw1: important bug fix in atpar.F for cubic cases (see above)
• SRC_cif2struct: adding additional monoclinic spacegroups: param.inc,module.f,spacegroup.f,getsgnum.f,getlattype.f
• SRC_pairhess: patch.f: small fix for precise positions
• SRC_trig: Makefile updated to compile also write_inwplot

• SRC:
  • analyse_phonon_lapw: fix for "precise positions" in case.struct
  • dstartpara_lapw: temporary outputd00x and clmsum00x files removed
  • grepline_lapw: -s0 (silent) and -s (no start-line)
  • hfpara_lapw: set working directory automatically
  • init_elast_lapw: support for init_lapw -b
  • init_lapw: major rewrite in batch mode, which is now the default. -prec 0/1/2/3(n) switch with automatic settings of RKmax, HDLOs, GMAX and k-mesh (-nometal option). -m switch for manual mode
  • init_mgga_lapw: new script for the initialization of scf meta-GGA calculations.
  • init_phonon: fix for more than 100 atoms; use of setrmt
  • instgen_lapw: -f switch for filehead; 4f electrons (zero occupancy) for La
  • lapw0para_lapw: fort.699 files removed
  • lapw1para_lapw: -f switch; exit-code added when an error occurs
  • lapw2para_lapw: -f support; support for parallel tau; exit-code added when an error occurs
  • lapwdmpara_lapw: -f support
  • lapwsopara_lapw: -f support; fixed removing of *vectorhfso_old
  • opticpara_lapw: -f support
  • optimize_abc_lapw: error-checking added;
  • parabolfit_lapw: -f support, format fix for 4D case
  • qtlpara_lapw: set so added;
  • rename_files_lapw: saver filename-usage
  • restore_lapw: for MGGAs restores also case.vspmgga and case.vtau
  • run123_lapw: new run script; doing initialization and run with various accuracies.
  • runeece_lapw: -f support; saver inorb creation;
  • runfsm: -f support; fix for tau and vresp in complex case.
  • run_lapw -f support; exit(1) if not converged at the end; fixes temporary qtl-b and similar errors in fist iter by rerunning with different EF in case.in1; vns,vsp_old creation before lapw0 (not before mixer), stress support (-str 0.1 switches to NREL and libxc), support for scf-MGGA
  • runsp_c_lapw: -lmbj and -f support; vsp,vns_old creation moved; temp qtl-b fix
  • runsp_lapw: -f support; vsp,vns_old creation moved; qtl-b fix by rerunning lapw1 2 times, stress support (-str 0.1), support for scf-MGGA
  • save_lapw: spin-polarized xspec-save; for MGGA: saves also case.vspmgga and case.vtau
  • scfapos_lapw: creates animated xsf file from MSR1a run using either :apos or :pos (-p).
  • setrmt_lapw: specification of case not necessary anymore, but still possible (takes dir-name); RMT-ratio adaptation for Si, P, S; max RMT in case of small spheres (1.2 or 1.6) set to 2.2 or 2.3
  • siteconfig_lapw: -update PREV_W2k_DIR option read config file from previous WIEN2k version; switches for gfortran modified (-DHAVE_LIBMVEC), ssh-settings allows options
  • testconv_lapw: support for stress convergence
  • vec2old_lapw: -f support
  • vec2pratt_lapw: -f support
  • write_in1_lapw: -f support
  • xyzchange_lapw: case.rsp check and error message
  • x_lapw:
    • better support for -f name;
    • support for scf mGGA and stress tensor (def files of lapw0/1/2/lcore);
    • x animxsf (uses :apos or with -pos :POS);
    • x dstart (support for optional case.indstart, tau superposition);
    • x joinvec (support for -band)
    • x lapw1: (support for scf MGGA);
    • x lapw2: def file some "-1" removed, bugfix for lapw2 -qtl -so -hf), adjustment for automatic EF setting in case.in1, handles EF update correctly if parallel lapw2 fails;
    • x lapw5/3ddens -add/-none -exchange2 (r2v2 potential);
    • x lstart: -tau support for atomic tau (tsp,tspup/dn), -hdlo: set HDLOs in case.in1_st;
    • x nn -all (BVA);
    • x qtl runs automatically "x lapw2 -fermi" first;
    • x read_vorb_files (bugfix for def);
    • x struct2cif: support for info from several input-files;
• SRC_aim: bug fix in Makefile.orig, output adaption for MMT (no neg charge printed), LMMAX check for different atoms
• SRC_animxsf: new package, creates an animated xsf file of your structure optimization with -min using :apos or :pos of an scf file.
• SRC_berryPI: Chern numbers and Berry flux maps, Wannier charge centers for topological materials, improved SCRATCH handling for parallel calc.
• SRC_clmaddsub: search extended for large cells
• SRC_clminter: new version which extrapolates for larger RMT using PWs
• SRC_clmcopy: ES format instead of E-format
• SRC_dipan: dipan.f factor 1/2 corrected because of coef_an
• SRC_dstart: support for tau superposition. 3 new experimental superposition modes added, activated by optional case.indstart file.
• SRC_eosfit6: fix for overwriting dimensions of datapoints
• SRC_Global: W2kinit.F (procinfo and avx check without stderr; small changes)
• SRC_hf: read_uc.f (fix for H atom core-wf), create_stars.f (support for old and new klist format); calc_h_1.F
• SRC_IRelast: calLa_Pre_elast.f (format cleaned for gfortran), command_init_lapw, initIR_lapw (LMAX=8.0 fix), set as executable
• SRC_irrep: kptin.f (fix for dimension of EE);
• SRC_kgen: reduz.f (fix for wrong user input ishift(1)=1), main.f, basdiv.f (support for -1 k-points --> delta-k input)
• SRC_lapw0: low density (surfces) cutoff limits changed, support for scf-mGGA and for stress calculations, fort7.. files removed; vxclm2.f (normalization for tauw,tautf,... changed for non-spinpolarized case (factor 2)), input fix for E-field.
• SRC_lapw1:lopw.f (:war-->:info); tapewf.f (check for zero eigenvalues); select.f (searches states dn to -250Ry); atpar.F (hdlo-vorb: stop); support for scf m-GGA; default NMATMAX increased to 29000 in param.inc.
• SRC_lapw2: lapw2.F (uses lmax of lapw1 by default); fix for dmft (lmax_for_dmft = 3 in dmft-module); fermi5.F (eps); fermi.F; many changes for stress
• SRC_lapw3: OMP-parallelization, neg. sinth/l allows for 1D or 2D projection
• SRC_lapwso: hsocalc.F (OMP-parallelization)
• SRC_lcore: hfsd.f: optional renormalization, stress contributions
• SRC_lstart: support for atomic tau (files case.tsp,tspup,tspdn), write1.f (support for HDLOs, defines semicore based on p1/2-3/2 or d3/2-5/2 above ecut); double-prec constants;
• SRC_mini: wrtscf.f (support for more than 999 iterations); haupt.f,nose.f,nose0.f (fix for MD), param.inc (9999 iterations)
• SRC_mixer: new version 10.8, many changes. messages divided into :NOTE, :INFO and :WAR; support for stress; new description in Docs;
• SRC_nn: nn.f ( fix for uninitialized variable iz for gfortran); bvan.f (modified BVA parameters, support for BVA with all atoms (including H- or C-C and N-N bonds)); angles.f (fix for NaN)
• SRC_pairhess: writecif.f updated for more information; findneigh.f,fixup.f, patch.f use precise positions in patchsymm
• SRC_qtl: bug fix in reading the complex part of cf (option 6) in readc.f.
• SRC_sgroup: small fix in io.c
• SRC_sumpara: support for stress
• SRC_symmetry: rounding fix for alpha (alpha-diff lt.0.00001 ignored, alpha=0 --> 90)
• SRC_symmetso: angle.f corrected for orthorhombic lattices
• SRC_templates: .machines (omp_3ddens/hf/lapw3/mixer) modified; run123.machines(8 local cores) for run123_lapw
• SRC_trig: clminter removed
• SRC_w2web: util/initmbj.pl: (update for tau and proper xc-name); initlapw.pl (support for new init_lapw)

• SRC:
  • all scripts have been changed to /bin/tcsh
  • analyse_lapw: support for :CONSTRAINT :VCOUL :FCG keywords
  • Cgrace_dos_lapw: small fix for ymax setting
  • check_minimal_software.sh: checks the minimal software requirements for WIEN2k. Should be executed before an actual installation with siteconfing_lapw is done.
  • checkinwplot_lapw: Python 3 compatibility (mainly print function)
  • create_elf_lapw: new script for ELF (electron localization function, default option), alpha or z plotting. Better accuracy than direct calculation of these quantities in lapw0. Needs tau files, executes internally lapw0, lapw5/3ddens and create_rho
  • dosplot2: support for -pesb (broadened pes files)
  • expand_lapw: Berrypi configuration changed, tcsh change with .change_tcsh
  • hfpara_lapw: support for parallel hf-calculations with spin-orbit coupling
  • instgen_lapw: support for ultra-heavy elements (Og)
  • init_lapw: echos for default settings quoted, sanity check for -ecut -12 and 1.01; TETRA automatically replaced by TEMP for 2D systems; s/,/./ for german LANG setting
  • init_orb_lapw: check for valid atom numbers for more atoms of the same type
  • init_so_lapw: bug fix for multiple init_so calls with reducing symmetry because case.in2 was not updated. When multiplicity has changed, case.tausum instead of case.vresp is updated.
  • joinvec_lapw: support for -hf -so and $scratch
  • lapw0para_lapw: lapw0.error file created
  • lapw1para_lapw: granularity set to 1 if $SCRATCH is something else than "./"; substitutions changed to ".output..."; sumw=0 checked (wrong .machines file)
  • lapw2para_lapw: substitutions changed to ".output..."; support for case.tauval_NN
  • lapwdmpara_lapw: lapwdm.error created, substitutions improved
  • lapwsopara_lapw:substitutions improved, -norun (def-file only) support
  • makestruct_lapw: small fix: title in quotes
  • nlvdwpara_lapw: nlvdw.error file created
  • nmr_analyse_lapw: uses summary_nmr_orb (from nmr_orb_analyse) and adds spin and dipolar terms for NMR in metals (for usage see UG)
  • nmr_orb_analyse_lapw: new script for easier check of chemical shifts for several atoms, see UG (creates summary_nmr_orb)
  • opticcopy_lapw: fix for spin-polarization
  • opticpara_lapw: fix for empty SCRATCH variable, runs opticcopy for spin-polarization, substitutions improved
  • optimize_abc_lapw: new script (together with xyzchange_lapw) allows for an efficient optimization of 2D (a,c in hex or tetragonal cases) or 3D (orthorhombic) lattice parameters (see UG).
  • parabolfit_lapw: generalization for scf-file selection
  • prepare_xsf_lapw: Python 3 compatibility (mainly print function)
  • qtlpara_lapw: fix for parallel vectors on $SCRATCH
  • reduce_rmt_lapw: bug fix for -vxc switch
  • restore_lapw: support for tau files
  • run*_lapw: set vresp variable at the beginning of the script, tau support, echo used instead of printf, .lcore usage printed into scf file, support for .forcedmat, .forceorb (uses unmixed dmat/vorb files)
  • runeece_lapw: support for -fsm, -tau, -afm
  • runfsm_lapw: support for -eece
  • run_lapw, runsp_lapw: -dftd4, -lmbj support
  • run_kgenhf_lapw: -newklist support
  • save_lapw: -nodel (does not delete scf and broyden files for intermediate saves); tau* files saved, using cp -p (preserves date and time)
  • scfmonitor_lapw: terminal qt support
  • setrmt_lapw: RMT factor for P increased, nndist fix 3.3 instead of 2.3
  • siteconfig_lapw: support for FP_OPTS and OMP_SWITCH with corresponding Makefile.orig changes; -new option to come again to a "first installation"; FFTW3 mandatory; WIEN2k_parallel_options file; various small changes and improvements
  • userconfig_lapw: BERRYPI variables removed
  • vec2old_lapw: unaliases cp command
  • wplot2xsf_lapw: Python 3 compatibility (mainly print function)
  • write_inwf_lapw: Python 3 compatibility (mainly print function)
  • x_lapw: various open of lapw1,2,sumpara,lapwso,qtl with irecl=-1 indication action='read'.
    • aim: -dn
    • broadening: -pes support
    • create_rho support
    • dftd4 support
    • joinvec: support for -hf -so
    • lapw0: -lmbj, -vsp xxx
    • lapw2: unit 15, case.tmp with status=scratch removed; -tau
    • lapw3: -up/dn -val/tot
    • lapw5: -tau -exchange2 -sub -add
    • lapw7: -so
    • lapwso -p -d -hf
    • lcore: -vresp -tau
    • mstar, mstarqtl support
    • mixer: support for -dftd4, -tau
    • nlvdv: support for -lmbj
    • optic: omp support
    • qtl: case.tmpup/dn in qtl.def on scratch
    • rendos support
    • sumpara_tau support
    • xyz2struct: support
    • 3ddens: -tau -sub -add
  • x_nmr_lapw: bug-fix for spin-orbit coupling: writing Emin (-10.) for case.inso corrected, support for -quota -so options
  • x_nmr_quota_lapw: support for -quota -so
• SRC_3ddens: write_xsf.f: correction in writing xsf file. order: y,x,z --> x,y,z; bug fix for R-lattice in conventional (hexagonal) cell.
• SRC_aim: change from interst.frc to *.F, support for integration of a different array then the total charge density (spin densities for magnetic moments); XERROR --> XERROR1; speedup using vector-cos
• SRC_BerryPI: compatibility with python3, updated to newest version from github (WloopPHI for Weyl points; polarization calculations are now possible for any lattice type (previously limited to orthogonal lattice vectors); program options are changed to WIEN2k style)
• SRC_broadening: support for pes-broadening
• SRC_cif2struct: scan_cif.f: check for rounded 1/3,... for hex and rhomb SG
• SRC_clmaddsub: Bugfix in case that the K-vector order has changed
• SRC_dipan: dipan.f: bugfix for typo "lattice" in dirortho call
• SRC_dstart: Fix for "K-vectors up to GMIN"
• SRC_eosfit6: Better output, lists also error estimates of a,b,c
• SRC_Globals: modified W2kinit.F, W2kutils.c, dergl.f charge.f
• SRC_hf: Fix for "spin-polarized calc. + SO and no inversion symmetry (never really "active"),atoms up to ZZ=118
• SRC_joint: joint.f (symmat1 changed to symma1 for xmcd)
• SRC_kgen: basdiv.f (fix for manual setting of kx,ky,kz for CXZ lattice)
• SRC_lapw0: Support for staggerd magnetic fields (approximate "FSM" for antiferromagnets); kinetic energy density via tausum files (more accurate alternative to vrespsum), mandatory fftw3 usage (fftw2 and fftwpack removed), fftw*.f03 files removed, better omp-support, angular Lebedev integration (instead of Gauss-Legendre), accuracy of Coulomb potential increased, local-mBJ support, SCANL, R2SCAN, support for libxc-5.1.2, new mixing for mBJ, prepared for scf-MGGA (not active yet), atomnumber up to ZZ=118, fix for efg.f, vxclm2.f (fix for scaled PBE 1-d0->1.d0); rotdef.f
• SRC_lapw1: coors.f: improved NVECx check; removed print statements in dsyxev4.f, dsyrdt4.f, dsbein1.f; modules.F: fix for non-ELPA mpi version; open with -irecl=-1
• SRC_lapw2: common radfu,potnlc,uhelp --> module radial_functions, uhelp; adaption for direct tau calculation: lapw2.F,l2main.F,atpar.F,outwin.f,fourir.F, ; fermi.f: check for zero denominator; lmax_to_dmft added to the qdmft module; open with -irecl=-1i; atom_mass till 118; fftw3 required
• SRC_lapwdm: diracout: ZZ till 118, fix for hf+so-vectors
• SRC_lapwso: open with -irecl=-1 (action='read'), diracout: Z-118; hmsec.f: matrix routine zheevr; kptout.f: k-vec with 1 more digit printed
• SRC_lcore: support for direct tau calculation
• SRC_lstart: modified case.inm; 2s-lo for small C spheres automatically removed from the basisset
• SRC_mixer: new version 10.8, constraints (saddle points, reaction barriers), see $WIENROOT/SRC_mixer/Docs; STIFF and STIFFER mode for difficult problems
• SRC_mstar: New program for effective masses in semiconductors, see O.Rubel et al., Computer Physics Communications 261 (2021) 107648. There is also a mstarqtl utility, which creates a "qtl" file with effective masses for "fat-band" spaghetti plots.
• SRC_nlvdw: support for local-mBJ (lmbj): calculates the local grad rho/rho folded with a Gaussian of width sigma for finite systems (surfaces, multilayers, molecules), mpi improvements, bug fix in calc_density: in cases with MULT>1 and pos and neag. IATNR, it may have used the wrong cubic/non-cubic charge summation
• SRC_nn: calculates also bond angles
• SRC_optic: *.frc --> *.F; speedup and omp parallelization (mmatrix.f, sph-UP.F,planew.F,lomain_op.F), fix for vecorhfup/dn, vectorhfso; opimat not written on unit 8 in symop.f
• SRC_optimize: filename corrections, comments in optimize.job updated
• SRC_pes: real*16 removed; changes for renormalized DOS (removing constrain for atoms with same name)
• SRC_qtl: array-reorganization, keeping qtl-array in memory, open with -irecl=-1 (action='read'), f-orbitals reassigned: fx(x2-3y2)-->fy(x2-3y2), fx(3x2-y2)-->fy(3x2-y2) because of different Ylm convention with (-1)**m
• SRC_rendos: new program for a renormalized DOS (without interstital) using a least squares fit such that the sum of the atomic PDOS gives the total DOS and the interstitial is removed.
• SRC_spaghetti: bz_lin.f: consistent use of toler (fixing additional black lines); inview.f: sizec_power (to scale sphere size of fat plots with some power), atom index = -1 in case.insp will read case.qtlmstar instead if case.qtl in spagh.f, circle scale plotted (which can be easily switch off by header=0 in case.insp or removed by editing the bounding box in the ps file)
• SRC_structeditor/SRC_readwrite: fix (multiplicity) for rwoctave.f
• SRC_sumpara: open with -irecl=-1 (action='read'), printing of diagonalized density matrix+eigenvectors
• SRC_symmetry: pstol introduced
• SRC_templates: changes in several input file templates: case.inaim (default phi and theta over all space), case.inb (PES), case.in5 (ADD), case.innlvdw (no default Kerneltype, sigma line), case.insp (header), case.int (KSEL=xx), .machines (omp_optic); new files: case.inm_tau, case.indftd4, case.incritic2
• SRC_tetra: KSEL=XX in case.int limits integration to tetrahedra containing the selected k-point (for analysis).
• SRC_trig: new program create_rho.f (needed by create_elf_lapw); findMINcboa.f (fix for orthorhombic); fmax.f (fix for autorange of dosplot2); join_vectorfiles.f (-so -hf support); write_win_backend.f (format fix); xyz2struct.f (support for reading POSCAR files); SRC_w2w: modules_rc.F (allocation of E and projection); modw2w.f (mass up to 118)
• SRC_w2web: bin/w2web: fix for accept/deny keywords in w2web.conf (thanks to M. Kroecker, Univ. Freiburg); navig.pl (init_nlvdw); scf.pl, scfrun.pl (nl-vdW switch); min.pl (preference for -min over min_lapw)

• SRC:
  • create_add_atom_clmsum_lapw: dstart /-up/-dn is run only in non-parallel mode in background
  • dosplot2_lapw: new switches -pes and -ren to plot photo electron spectra and renormalized DOS from the pes program.
  • dstartpara_lapw: support for omp_dstart/global in .machines file
  • expand_lapw: removed link to "expand"
  • hfpara_lapw: support for omp_hf/global in .machines file; remote OMP_NUM_THREAD setting
  • init_orb_lapw: new script for initialization of LDA+U/EECE/with/without external magnetic field. In particular usefull if you have many atoms of the same type (based on an idea of William Lafargue-Dit-Hauret).
  • init_lapw: spin-polarization y/n did not work with dstart_mpi thus we moved question before dstart call; new switches in batch mode: -gmax,-lmax,-autofft,-fftfac, which are necessary for highest precission calculations; parameters checked for "reasonability".
  • init_mbj_lapw: small change
  • init_so_lapw: the initso_lapw script has been renamed to init_so to follow the WIEN2k naming conventions.
  • irreppara_lapw: small fix
  • lapw0/1/2/sopara_lapw: support for omp_lapw0/1/2/so/global/sumpara in .machines file; remote transfer of OMP_NUM_THREAD; ALM-fix in lapw2para, unformatted clmval_* and vrespval_* files
  • nlvdwpara_lapw: support for omp_nlvdw/global in .machines file; remote OMP_NUM_THREAD setting
  • opticcopy_lapw: new script to scp case.symmat_*, ... files from local scratch directories
  • opticpara_lapw: fix for $SCRATCH calculations (remote case.symmat_* files were not copied) using new script opticcopy_lapw; fix for spin-orbit-dn vectors
  • reduce_rmt: -vxc switch added
  • runafm_lapw: small fix
  • run_deltagllb_lapw: fix for DOS and bandstructure plotting
  • run_lapw/runsp_lapw: .minstart sets iter to 999; -half support for DFT-1/2; force_test in /tmp, check for inm_vresp before lapw2
  • save_lapw: DFT-1/2 support
  • siteconfig_lapw: new defaults for ifort (-O2) and gfortran; improved parallel configuration support (ELPA, FFTW, scalapack); better libxc support; FFTW-omp-support (lapw0,lapw2,hf,nlvdw,3ddens); bc replaced by awk; OMP_SWITCH support
  • userconfig_lapw: setting OMP_NUM_THREADS
  • write_in1_lapw: support for HDLOs
  • write_inwf_lapw: update for spinpolarization
  • x_lapw: support for DFT-1/2 (-half); pes.def changed; omp_PROG and omp_global in .machines support (for dstart,lapw0,nlvdw,lapw0/1/2/so,hf,mixer,3ddens); case.nsh unformatted (lapw1/2); lstart.def (removed case.tmp,case.tmpden); optic.def (case.symma1 and symma2 files instead of symmat1/2)
  • x_nmr: setting of Emax in case.inso changed to 9999.; case.in1c_nmr created in spin-orbit case
• SRC_3ddens: read_struct.f (positions initialization); 3ddens.F (openmp parallelization support; fix for R lattice); Makefile.orig (FFTW-omp support); reduc.f (10-5 tolerance for R>RMT)
• SRC_dstart: recpr.f (small fix setting nwave0=i); make_inter.f (produces case.in0 file with NCON; DFT-1/2 support); dstart.F, init.F, make_spheres.F,module.F, normal.f, pot_diff.F, pot_start.F (DFT-1/2), openmp parallelization of make_spheres.F,rgen.F and old_dstart.F atom_read.F (Format fixes for gfortran); Makefile.orig
• SRC_globals: W2kinit.F (new subroutines: Closefiles,MemCheck,W2kMemSize,avx_check)
• SRC_hf: hf.F (changed from hf.f), Makefile.orig (support for fftw_omp); calc_cnk.F, read_weight.f (small fixes)
• SRC_joint: joint.f (fix for wrong sign of Re-xy,Re_xz,Re_yz components. Thanks to Jaroslav Hamrle for reporting the problem).
• SRC_kgen: wn_readbakgen.f (format fix)
• SRC_lapw0: Complete (and very efficient) OPENMP-parallelization thanks to P.Ondracka([email protected]). It is of very similar quality than the mpi prallelization, except that it does not save memory as can be done with the mpi version using several nodes. Support for DFT+1/2 (thanks to Jan Doumont); Changes to inputpars.f (support for NCON input and DFT+1/2); lapw0.F (DFT+1/2 support, openmp parallelization, fftw_omp support, vxmix increased for mBJ, NCON into scf0, VK-coul convergence monotored (+ warning), cpu+wall-time printout); Makefile.orig (FFTW-omp ); modules.F (omp); pbec.f; pwxad4.f; pwxad5.f; vxclm2.f(LDA+1/2, omp); xc_funcs.h (updated libxc); xcpot1.f (omp, LDA+1/2); xcpot1Q.f (L. Marks: alternative density-weighted fit; activated with file .xcpot1q), xcpot3.F (omp, LDA+1/2); fixes to brj.f,chslv.f,ev92.f,fx_revtpss.f,fx_tpss.f,gbj.f,pbex.f,rean0.F,sicpbe.f,sicpbe_revtpss.f,sicpbe_tm.f,sicpbe_tpss.f,srolyl.f,vpw91.f,ykav.f); removed routines: fihf.f,exch17.d,rea.f,geaex.f,qranf.f,rean1.f,th1.f,th2.f,vxc15.f,vxc16.f,vxc17.f,vxc24.f,vxc26.f,vxi35.o,vxi35a.f
• SRC_lapw1: Complete OPENMP-parallelization thanks to P.Ondracka. Very efficient on shared memory nodes up to 4-6 cores (diagonalization does not scale to more cores. Don't use 16 or more omp cores, mix with k-point or mpi-parallelization). atpar.F (trap for small u(RMT) printed) ,forfhs.f (unformatted write to case.nsh); calkpt.F (mkl_free_buffers); hamilt.F (strong rewriting for OMP-parallelization, speedup due to precomputation of bessel functions (L.Marks); hns.F (significant speedup in mpi-parallel version (L.Marks); horb.F (significant speedup + OMP support; lapw1.F (OMP support); make_alblH.F (new, calculates bessel functions only when needed); Makefile.orig (better ELPA-support); matrix_complete.F (for ELPA, deactivated); modules.F (default Blocksize for mpi changed to 196 and 32 for setup and diagonalization, respectively. Can be set optionally in case.in1, array AL_c has row-columns flipped, OMP-support); par_syrk.F (faster mpi mode); seclr4.F: (support for ELPA-2017 (-DELPA) and older versions (-DELPA15) + hardware support (AVX??), Cholesky-factorization speedup due to triangle swapp; workspace optimization for mpi-parallel diagonalization); select.f (eisave);
• SRC_lapw2: significant speedup in sequential and mpi-parallel mode (L.Marks). openmp-parallel mode introduced. Huge speedup for the -qtl mode (sometimes by a factor of 5 !!!, together with reduced I/O and diskspace, because the qtls are stored in memory and are not written/read to/from two intermediate files (if enough memory is available). ALM and QDMFT modes restricted to sequential mode. case.clmval_* and vrespval_* files written unformatted in parallel mode. New subroutines ALMDPrint.F, OutputQ.f, WriteEFG.f; abc.f,atpar.F (I/O changes); fermi5.F (avoid overflows); fomai1.f (matrix indices swapped, Kahan sum removed, omp-parallel); fomai3.F (small I/O change); fourir.F (walltime of fsumai1); fsumai1.F (omp parallelization); lapw2.F (support for threaded FFTW; small format changes); l2main.F (strong rewiting, unformatted read of case.nsh, some arrays got swapped indices for memory access, printout moved into subroutines, dgemms collaped, QDMFT-modus only in non-mpi case, but not tested); qdmft.F, latgen.F, fourir.F (qdmft-modus); modules.F (restrict_output, iblock); psplit.f, outp.f (support for direct qtl calculations); read_vec.F (mpi communication reduced); Makefile.orig (FFTW support).
• SRC_lapw5: main1.f: case.rho_onedim written with more digits (avoiding possible "*****")
• SRC_lapwso: Makefile.orig (openmp support), lapwso.F,hmsec.F (wall-timing); abclm.F,hsocalc.F (openmp-parallelization)
• SRC_lcore: resld.f+hfsd.f(printing if eigenvalues are not converged); insld.f+extrapolate_potential.f (new extrapolation of V beyond RMT. Very important for frozen core (3d or 4f) calculations and in all cases with a significant core leakage).
• SRC_lstart: insld.f (case.in0 comments modified); lstart.f (case.in1 adapted for Blocksize changes, r**r*V potential printed on unit 41+42 (case.potup/dn) and on unit 31+32 (case.sptup/dn) for plotting, removed writes on unit 7 and 10); vxclm2.f: rho-cutoff increased from 1d-18 to 1.d-10 to fix the Li (PBESOL) problem
• SRC_mixer: Version 10.4, massive changes, faster, more stable; experimental constraint minimization; pseudocharge fix to improve convergence; several new subroutines
• SRC_nlvdw: massive rewriting and speedup (loop reordering, Fourier coefficients for potential only calculated to GMAX, support for FFTW_OMP and omp-parallelization of calc_vvdw.F). Timing now comparable to a lapw0 step. Support for Kernel type 3. changes to: calc_density.F,calc_vvdw.F,get_potential.F,get_q0_on_grid.f,get_q0_on_grid_rvv10s.f,get_thetas_on_grid.F,Makefile.orig,modules.F,read_input.f,read_kernel_table.f,read_struct.f,spline_interpolation.f,vdw_energy.f,vdw.F
• SRC_pairhess: writecif.f (update for types and labels)
• SRC_pes: New version: various updates and bug fixes, much better user interface for estimation of cross sections, renormalization of PDOS to redistributethe interstitial DOS approximately to atomic PDOS (can be plotted by dosplot2 -pes/-ren). It renormalizes in particular the small partial charges of delocalized (eg. TM 4s) valence orbitals as compared to the localized 3d PDOS. Estimate_cross.f (new); extrapolating.f (variables set to zero); Makefile.orig; modules.f; opnfs.f; optimize_charge.f; periodic_table.f (this file can eventually be modified by the user, if he wants to add a valence orbital not included in the "standard" definition (eg. Sr-5p or Sr-4p, Ce-5d), but the atomic orbitals can also be specified interactively during a pes calculation); pes.f (if an atomic cross section is not available, eg. for Zn-4p, it will print cross sections of neighboring atoms and allow the user to specify an estimated cross section, it also allows for renormalization of q_sphere, i.e. trying to decompose the interstital PDOS into atomic PDOS, taking into account the different localization of eg. a 3d or a 4s orbital); read_database1.f; read_database2.f; read_dos.f
• SRC_qtl:support for case.incf files with block-definition (like eg t2g) restored (thanks to William Lafargue-Dit-Hauret); psplit.f; outp.f; modules.f; qtltext.f; qtlmain.f; readc.f (new for reading cf-files); Makefile.orig
• SRC_spaghetti: bz_lin.f, spag.f (fix for arbitrary degeneracy in case.irrep, optional read of a "breakfactor" to adapt the breaks in a non-continuous bandstructure)
• SRC_sumpara: optimization (unformatted clmval_* files) and omp-parallelization by P.Ondracka
• SRC_symmetry: symmetry.f (produces new detaults in case.in2 files: small H-atoms: GMAX=20, small atoms (RMT<1.21): GMAX=16)
• SRC_templates: case.insp (breakfactor included); case.inpd, iterate_cutoff.job (DFT-1/2); case.innlvdw (default PW cutoff increased to 25, new GMAXpot cutoff of 10)
• SRC_tetra: tetra.f (nnsum_dos initialized to zero)
• SRC_trig: conv2prim.f (format fix for more than 99 atoms)
• SRC_xx (xx=Tmaker, structeditor, trig, spacegroup, cif2struct): Makefile.orig: changed LDFLAGS order in Makefile.orig

• SRC: siteconfig_lapw (specification of libxc-directory is now possible, parallel-compiler saved); userconfig_lapw (when userconfig was done before, it will explain that it will remove all previous lines between WIEN2k start - end.); x_lapw (different unit number for 3ddens-xsf file).
• SRC_3ddens: output-bug fixed (when smaller cells than the full UC is requested); bug-fix for reduction (3x3x3 NN); check for too small grid sizes (it first issues only a warning, but stops when the corresponding FK is .gt. 0); fix for "no" in case.in3d.
• SRC_lapw0: Makefile.orig (support for libxc-lib directory)
• SRC_lapw1: jacdavblock.F (fix for write-problem with gfortran and iterative diag.)
• SRC_nlvdw: numerical_gradient.F (allocation of array rho; note that ifort_18 has an "auto-reallocation" and thus it runs fine. ifort_16 or gfortran would have crashed).
• SRC_pes: several fixes as discussed in the mailing list (uninitialized variables, gfortran compatibility).

• SRC:
  • analyse_lapw: format fix for :GAP and :FR
  • clmextrapol_lapw: better comments, removed -c flag
  • configure_int_lapw: interactive mode made more user-friendly, gives band-ranges and EF.
  • create_add_atom_clmsum_lapw: improved script which creates the density of a large slab with an extra atom using converged densities of the clean slab (uses internally create_add_atom_clmsum_exscript_1_lapw and create_add_atom_clmsum_exscript_2_lapw).
  • dosplot2_lapw: can also plot PES spectra (case.pes1,..) with -pes switch
  • dstartpara: rm *clmsum0xx
  • eplot_lapw: setting xy-ranges for plotting possible, bug fix for "-t coa"
  • init_lapw: bug fix for -fermits option
  • init_mbj_lapw: new option 4
  • initso_lapw: emax in case.inso increased to 1.9; modifications to kgen execution
  • instgen_lapw: atom+label shown in interactive mode
  • irreppara_lapw: fix for hf and so calculations
  • kill_w2web_lapw: new script, kills a running w2web server of the user
  • lapw1para_lapw: fix for k-point distribution with different weights for the different machines
  • lapwsopara_lapw: support for hybrid-DFT (HF) + SO
  • parabolfit_lapw: new option -a/b/g to specify alpha/beta/gamma in 4D fits
  • setrmt_lapw: bug fix for -a A:xx (if A="S", it would have changed S-RMTs, but also Sc,Sr,..)
  • restore_lapw: support for HF+SO
  • reduce_rmt_lapw: new switches: -sp (spin-polarization); -a XX:A,YY:B switch for selective change of RMTs; works together with scripts reduce_rmt_exscript_1_lapw and reduce_rmt_exscript_2_lapw
  • restore_lapw: does not require presence of case.in0
  • runafm_lapw: support for -eece, -min and .forceorb/.forcedmat
  • runeece_lapw: better support for -eece and runafm
  • run_lapw: recognition of Cholesky or "semicore band-range" errors with iter.diag. and automatic reruning with full diag. (makes -it much more stable); -gllb switch; .minstart file will start MSR1a mode on the fly during a normal scf run with MSR1; for nlvdw the prepare_xsf step has been removed; indication of msr1a --> msr1 switching on stdout; support for HF+SO
  • runsp_lapw: see run_lapw; -orbext and -eeceext allow simultaneously LDA+U/EECE and B-ext (needs case.inorb_U and case.inorb_Bext, thanks to W. Lafargue-dit-Hauret); support for HF+SO
  • runsp_c_lapw: support for .minstart file
  • run_kgenhf_lapw: support for HF+SO
  • run_vnonloc_lapw: support for HF+SO
  • run_deltagllb_lapw: for -gllb option
  • save_lapw: -nodel option for intermediate save while scf is running (does not delete scf, broyden files); support for SO+HF
  • scfmonitor_lapw: -s XX switch to update every XX seconds only; graphic window will stay in background
  • siteconfig_lapw: fix for reading FFTW_LIB from WIEN2k_OPTIONS; scp "configerable" (like ssh); linuxifc defaults changed for newer ifort2018 (-openmp replaced by "-lm -ldl -liomp5"); linuxgfortran defaults changed for gcc-6.x and vectorization (to speed up vector-cos,...)
  • x_lapw: automatic input for lapw5, lapw7, xspec, telnes3 generated; -gllb support; def-file changed for nlvdw (xsf file removed); kgen.def (-fzb and -so indication via different files); support for new programs pes, 3ddens, read_vorb_files and afmsim; bug-fix for parallel hybrid-calc. when case.inm_vresp is present (sumpara_vresp section); symmetry.def (using unit 66); clmcopy (support for vrespsum files with -sum); lapw5/3ddens accepts -tot/-val -vcoulomb/-exchange/-pot switches; support for HF+SO
  • testpara_lapw: fix for k-point distribution with different weights for the different machines
  • vec2pratt, vec2old: unalias mv 2>/dev/null; delay/sleepy/.lock_vec2pratt introduced
  • x_nmr_lapw: new -restart option (in case x_nmr crashed for some system-reasons); changes in mpi-parallel execution setup; fix for -quota option (+ script x_nmr_quote_lapw)
• SRC_3ddens: new program package (replacing prepare_xsf) to calculate 3D densities using fft (much faster) and producing a xsf file for 3D plotting with xcrysden (or VESTA). It also allows the calculations of constant current STM images. Contributed by T. Ruh.
• SRC_Berrypi: fix for spinpolarization; Calculation of Chern numbers (undocumented)
• SRC_broadening: small adaption of Makefile.orig
• SRC_IRelast: new version by Morteza Jamal. Supports pressure, checks stability conditions, updated initialization (initIR_lapw), updated guide (including a movie).
• SRC_afmsim: new program to produce atomic-force-microscopy (AFM)-images from the coulomb potential above a surface (virtual tip approximation)
• SRC_clmaddsub.f: fix for consistent number of PW (for spin-orbit cases with less symmetry)
• SRC_clmcopy: clmcopy.f (testing longer list of equivalent K-vectors); modules.f, SymmRot.f, struct_afm_check.f (precise positions); fix for vresp file
• SRC_dstart: fix of zamt initialization; minor changes in dstart.F, init.F, old_dstart.F, make_spheres.F (mpi-status); experimental (undocumented) pseudodensity (modified kappe)
• SRC_eosfit: volmin/max definition as user input added
• SRC_fsgen: new plane for bcc
• SRC_hf: support for SO + HF/KLI/Slater; for Slater/KLI potentials r2v_vnonloc is formatted (instead of unformatted)
• SRC_irrep: init.f: B-type operations removed in spin-pol so case.
• SRC_joint: joint.f: SO and spinpol. normalization and plasma frequ. printout fixed; bug fix reading weights for XMCD calc.
• SRC_kgen: main.f: support for -fbz switch, ord1.f: automatic allocation of index; Makefile (commented hints for very large k-meshes and ifort memory problems)
• SRC_lapw0:important bug-fix for nl-vdW functional in case of 4 identical XC-switches (like XC_PBE); energy.F (EX_GRR); eramps.f (writing without debug option); inputpars.F (VX_GLLB, hybrid-SCAN); lapw0.F (better print for GLLB-SC, gBJ, nl-vdW, PBEalpha, mPBE, KLI,.., charged cell switched off for GRR calc., formatted r2v_nonloc file); libxc.F (parameter changes for mBJ possible); tmx.f (tau-min to 1d-18); vxclm2.f (fix for special vdW case, GLLB-SC support, "old" version deleted); xc_funcs.h updated for more recent libxc-4-library; xcpot1.f and xcpot3.F (GLLB-SC,Slater, KLI, id_func_x). Makefile (libxc-4.0 support)
• SRC_lapw1: coors.f (automatic fix for NMR and matrix routines); forfhs.f (matrixelements for forces and high-LOs); modules.F (BLOCKSIZ=64 in parallel); seclit_par.F ("R" scalapack solver implemented); vectf.c implemented + libmvec (for gfortran, Pavel Ondracka)
• SRC_lapw2: fermit.F: (tighter eps=1e-13); fermi.F (GLLB-SC support, printing of :GAP); fomai1.f (bugfix for forces with HDLO and HELOs); fourier.F (GLLB-SC support); fsumai1.f (bugfix for surface term); l2main.F (GLLB-SC, reading matrixelements for HELOs, severe bugfix for dmats without inversion symmetry (adding time-inversion to symmetrization); lapw2.F (GLLB-SC); Makefile (addtinv, timeinv1); modules.F (GLLB-SC)
• SRC_lapw3:Small bug fix for some cases in fourir.frc
• SRC_lapw5: main1.f (optional PWONLY keyword, calculates density only with PW expansion)
• SRC_lapwdm: couplex.f, Makefile.orig (small fixes)
• SRC_lapwso: abc.f,atpar.F,init.F,kptout.F,lapwso.F, modules.F (fix for multiple HELOs and HDLOs); get_nloat.f (fix for read-bug of unformatted files with recent ifort); Makefile.orig adaption
• SRC_lcore: insld.f+fitparabola.f+resld.f+hfsd.f (potential extrapolation to large R in a more correct way, may influence E-tot and core forces for more delocalized core states; extension for GLLB-SC, small adaption of Makefile.orig
• SRC_lstart: insld.f, lstart.f (minor change); potsl.f fix for Ne-LDA (zero density)
• SRC_mixer: new version 9.4 by L.D.Marks, in general more stable and more efficient. Please check README_9.4.pdf and Release_Notes_9.4.pdf. One SHOULD NOT remove the boyden files when changing mode (MSR1a--> MSR1) or k-mesh (but still should when changing RKmax or EXC); scfana.f (support for HF+SO); writestruct.f (modified :FR line, fix for constraint atoms and drift); mixer.f added kdelta sections; prints warning for large charge leakage (:NEC01)
• SRC_nlvdw: completely new version. Calculates the density itself using fft and is thus much faster/much less network load than the previous version which used the prepare_xsf script (thanks to T.Ruh and F.Tran).
• SRC_nmr: -restart option (for calculations with -quota); -quota option fixed; get_nlo.f (error when reading unformatted files fixed); various other fixes and improvements
• SRC_orb: :WAR instead of error for missing case.energy; main.f (extended format)
• SRC_optic: sph-UPcor.frc,mmatcv.f,opmain.f,momradintc.f: important bug fixes for XMCD calculations (thanks to Gavin Abo), probably broken since WIEN2k_16. It still neglects HELOs for XMCD.
• SRC_pes: new program (by Mahdiyar Bagheri) for calculating energy-dependent valenceband XPS spectra using modified PDOS and atomic cross sections.
• SRC_pairhess: readstruct.f (moncxz lattice fixed); tolf changed back to 2.0; fname*180
• SRC_spaghetti: seppt.f (fix for C4 vs. C4+ for SO-irreps (Fe 00x dir; fix for SrVO3 M (D4h-C2v); spag.f (reduce printing; format fix of y-labels for small numbers); bz_lin.f (fix for detecting lines), writz.f (one more digit for y-axis and small values)
• SRC_sumhfpara: sumhfpara.F (changed unformatted to formatted files)
• SRC_supercell: accepting small "f" as possible type of supercell; default set to P
• SRC_symmetry: output set to unit 66, tol=1.e-4; setting yvec,zvec=0
• SRC_symmetso: extensive fixes for writing correct files with modified symmetry. Corrects also r2v, vresp files (if present); tol=1.e-4
• SRC_telnes3: Makefile.orig adapted
• SRC_templates: new files: case.in3d, case.afmsim, case.win
• SRC_tetra: better error report when case.qtl is incompatible
• SRC_trig: new utilities: energyrbz.f (for HF+SO+redklist option); fmax.f (free format); read_vorb_files.f (adding case.vorbup_Bext to case.vorbup)
• SRC_vecpratt: parallel modus possible
• SRC_w2web: fixed bugs: band.pl (execution of lapw1 failed) scf.pl (parallel option not saved) optimize.pl (c/a plotting fixed); optic.pl (hints for spinpolarized calc)

• SRC:
  • configure_int_lapw: automatic emin/emax; "total" as first default option; edit case.int at the end;
  • eplot_lapw: support for new EOS plots; support for c/a up to 2 digits after decimal
  • init_lapw: -lvns option to allow larger l for non-spherical matrix elements (important for large spheres); warning for HDLOs or LVNSmax for large spheres and C-s-lo for small C
  • init_so_lapw, init_hf_lapw, make_inso_lapw: hints for nband increase when using EPLA; fix for vorb and dmats with symmetry reduction.
  • lapw1para_lapw,lapw2para_lapw, lapwsopara_lapw, hfpara_lapw: fix for pinning in srun, update for nlvdw
  • makestruct_lapw: accepts to give only "a" for cubic structures
  • nlvdwpara_lapw: new parallel script for non-local van der Waals
  • prepare_xsf_lapw: small fix to avoid hanging in the background
  • restore_lapw: case.ksym restored
  • runeece_lapw: lapwdm replaced by lapw2, norm in vorb/dmat written, support for case.in0eece_lda for a different XC-pot double counting correction (preferentially LDA, since GGAs are misbehaved for d,f-densities), variable alpha-fractions
  • runfsm: lapwdm replaced by lapw2; awk -vm= --> -v m=
  • runsp_c: $orb2 added in complex lapw2, rm orb.error
  • run*_lapw: -fd XX (full diag after XX iter); -grid (nxm vs mxn grid performance for non-squared processor grids in mpi-parallel lapw1); -nlvdw (non-local van der Waals corrections)
  • siteconfig_lapw: several modifications with better menues, "secure answers" and semiautomatic configuration options together with new Makefile.orig. Support for SRC_nlvdw
  • testpara_lapw: support for nlvdw
  • userconfig_lapw: $WIENROOT first in PATH (to select wien2k commands instead of system utilities)
  • vec2old, vec2pratt: unalias mv in ssh commands
  • x_lapw: support for nlvdw program and "dispersion" variable (dftd3, nlvdw), setting fermi changed back to one line command (to avoid unmatched ' error), case.insp created automatically if not present, eosfit-update, lapw7: produces case.rho directly for plotting (same format as lapw5); qtl: needs case.in1
  • x_nmr: cp inm files to nmr_* directories; case.inso file automatically changed to all eigenvalues, pinning correction,
• SRC_*: all Makefile.orig files have been modified to match the new siteconfig_lapw
• SRC_broadening: broadening.f: modus changed against status in if statement to detect commented or blank) lines in input file.
• SRC_clmcopy.f (mixer.def --> clminter.def)
• SRC_dipan: severe bug-fix for wrong angle definitions (hexagonal lattice was ok) (P.Novak)
• SRC_eosfit: Morteza Jamal added Vinet-Rose equation and POIRIER-TARANTOLA eos
• SRC_hf: hf.f "stop message" only for myid=0
• SRC_joint: normalization fix for SO calculations (readop.f, read_diag.f, joint.f)
• SRC_kgen: long hex. cells: nkpt=1 --> produces now 1 and not 2 k-points; 4 formats for case.outputkgen and parameters changed to support 1000000 k-points; a modified wn_readbakgen.f for fermi surfaces with xcrysden is also included in SRC_kgen, but must be compiled separately and inserted properly into xcrysden
• SRC_lapw0: updates for nl-vdw and support for several related new functionals (vxclm2.f, ...); spin-scaling for the energy (LDA+PBE only), fix for MBJ+EECE and issuing of warnings because of inconsisting double counting correction.
• SRC_lapw1: horb.F (important bug fixed for more than 1 LO) hns.F (important bug fix for more than 1 LO and l.gt.LOMAX)
• SRC_lapw2: lapw2.F fix for -all option in in k-parallel mode; modules.F ngau set to 9350; d5split.f, p3splt.f,f7splt.f: important dmat-fix for MULT>1; l2main.F: parseline*250, otherwise LDA+U-forces wrong with 3 LOs
• SRC_lapw7: produces compatible case.rho file for plotting (analogous to lapw5)
• SRC_lapwdm: atpar.f: (read(itape) EMIST(1,1) to avoid possible overflow)
• SRC_lapwso: atpar.F (format fix, check for LOMAX.gt.labc); hmsec.F (-Dold_scalapack support); abort_parallel added to modules.F; outwin.f (change to new 5-point version) (+W2kinit,W2kutils,...)
• SRC_mixer: new version 8.0 (L.D.Marks); mixer.F,kdelta.f (check for star-members in k-list, important when initso has lowered the symmetry); writestruct.f: (stop-condition only for free parameters tested); scfana.f (support for nl-vdw energy)
• SRC_nlvdw: new package for non-local van der Waals DFT (see UG)
• SRC_nmr: module paramod renamed to parallel (for compatibility with WIEN2k); find_eferm.f (opening of weight files); make_in1.f line 177: sqrt(abs(ovlp); outwin.f change to new 5-point method (+W2kinit,...)
• SRC_optic: planew.frc (UST dimensions checked and recalculated (bug for large c) outmat.f (NEMAX-1 for complex non-magnetic SO case) planew.frc (fix for K=0 division, BESR for X=0) opmain.f (SO calculations are labeled "SO" in case.symmat/mat_diag files to fix normalization)
• SRC_optimize: support for 2 digits for c/a variation in the filenames
• SRC_orb: main.f, init.f (norm-passing to mixer, variable alpha for different l for eece enabled, reading of energy file fixed for orb.pol. and nloat > 3)
• SRC_pairhess: tolf changed from 2 --> 5 in case.inM (reducing the default criterium speeds up force minimization using -min, but is potentially dangerous as it can lead to a stop with too large forces).
• SRC_qtl: atpar.f, l2main.f, outp.f: severe bug-fix for non-spinpolarized SO-calculations (run_lapw -so) with more than one atoms. All partial charges except for the first atom were wrong. Also the norm was rescaled by 2.
• SRC_spaghetti: bz_lin.f: toler 10-5 --> 10-7 to better detect a new line
• SRC_symmetso: correction for splitted atom-positions due to symmetry reduction (The new clmsum/dmat/... files should now lead to small :DIS).
• SRC_telnes3: writeaveragedenergyspectrum.f writeorientedenergyspectrum.f (writing of case.inb now again compatible)
• SRC_templates: case.inM (5 for tolf); new case.innlvdw file
• SRC_trig: join_vectorfiles.f (+find_nloat.f): format change f9.5-->f12.5 if nloat>3;
• SRC_w2web: initlapw.pl (highlighting of lstart); optic.pl (spin-polarized view of outputjointup/dn), spin-dn plotting fixed; struct.pl (ZZ>99); band.pl selecting k-mesh with xcrysden simplyfied; dos.pl remembers Ry units in plot-mode;

• 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 ([email protected]) 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

• 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)

• 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).

• 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

• 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)

• 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.

• 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

• 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.

• 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 B_dip and E_anisotropy. 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)

• 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)

• 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

• 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)

• 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

• 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 [email protected])
• 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).

©2001 by P. Blaha and K. Schwarz