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

WIEN2k-Update information:

Current version: WIEN2k_04.11

Version 4 supports several new features as listed below.
  • New support for AFM-calculations (new clmcopy/afminput based on symmetry instead of manual comparison of up/dn-densities, thanks to M.Perez-Mato)
  • New option PORT for structural minimizations with min_lapw (thanks to L.Marks)
  • clminter interpolates the densities when you change RMT because of overlapping spheres
  • lapw0 supports potential-plotting (R2V) also for spinpolarized cases;
  • w2web has been improved (analysis of multiple scf files, c/a plotting).

Please consult the corresponding sections of the usersguide (Use "help_lapw" and search for the topic; eg. for "AFM" or "PORT")

The following updates have been made in 2004:
  • VERSION_04.11: 1.11.2004
  • SRC_lapw1: important bug fix in horb.F (concerns ALL "real" (with inversion symmetry) LDA+U calculations with complex density matrix). In addition the routine got a significant speedup. Thanks to L.Marks.
  • SRC_orb: vldau.f: important bug fix: concerns total energy of all LDA+U calculations with complex density matrix (LDA+U potential was correct, but see above)
  • SRC: runafm_lapw: fix for parallel calculations and local /scratch directory; x_lapw: fix for x spaghetti -p (more than 10 files)
  • SRC_tetra: cleaned code for -r8 option
  • SRC_lstart: printout core-out charge
  • SRC_supercell: H-lattice with vacuum in z direction
  • SRC_tremplates: case.inorb: new recommendation with J=0 and effective U only
  • SRC_mini: NNN=10000
  • VERSION_04.10: 8.10.2004
  • SRC: siteconfig (support for SGI ALTIX and more agressive default options +compiler directives for ifc), opticpara
  • SRC_joint: fix in read_diag.f
  • SRC_lapw0: SCSL compiler directives for SGI-ALTIX optimization
  • SRC_lapw1: hamilt.F: speedup on ALTIX and ifc (VML-library); nn.f updated
  • SRC_lapw2: SCSL compiler directives for SGI-ALTIX optimization
  • SRC_mixer: nn.f updated
  • WIEN2k_executables: (fix for lapw1/gtfnam)
  • VERSION_04.9: 21.9.2004
  • SRC_lapw1: horb.F significant speedup for LDA+U calculations
  • SRC_joint: new version with bugfixes
  • SRC_kram: new version with bugfixes
  • SRC_lapw2: fermi.f (iunit set), l2main.frc (new warnings for ghostbands), outp.f
  • SRC_fsgen/bcc_fs_mesh.f: new planes added
  • SRC: min_lapw, opticpara_lapw, lapw0para_lapw updated/fixed
  • SRC_aim/sphere.f: unused variables removed
  • SRC_clmcopy: small fix
  • SRC_irrep/latgen2.f: unused variables removed
  • SRC_lapwso/couple.f: unused variables removed
  • SRC_mini: Makefile.orig (_CC_); drmngwien.f (ZERO, min (0.5d0,..)
  • SRC_mixer/mixer.f: (min(0.1d0,..)
  • SRC_optic/Makefile.orig: (_CC_)
  • SRC_orb/parop.f: unused variables removed
  • SRC_qtl/psplit.f: dummy=0.d0
  • SRC_spaghetti/spag.f: unused variables removed
  • SRC_supercell/supercell.f: splitting of long line
  • SRC_lapwdm: unused variables removed
  • SRC_txspec/atpar.f,hfsd.f,inilpw.f: unused variables removed
  • SRC_telnes/atpar.f: unused variables removed
  • VERSION_04.8: 20.8.2004
  • SRC: run*_lapw: removes broyden files at the beginning, makes 40 iterations (default), min_lapw: New behaviour: (rm *broy* *tmpM at start); when case.scf is present: jump to mini AND continue; .minrestart generated automatically; new switches: -p -sp for adding parallelization or runsp in the default job (please see the updated UG (usersguide.pdf; sections min_lapw and mini)
  • SRC_mini: PORT option updated and improved. Thanks to L.Marks!
  • SRC_mixer: BROYD mixing improved: scaling of PW and CLMs, "automatic" restart of broyden scheme,... Thanks to L.Marks! New case.inm (old inm files still work): pw_scale, clm_scale (pw_scale=0.2 helps reducing charge sloshing), nbroyd: number of broyden iterations until "restart".
  • SRC_templates: case.inM
  • SRC_supercell: cleanup
  • SRC_nn: cleanup
  • SRC_optimize: cleanup
  • SRC_lstart: new default input for inm_st
  • SRC_lapw2: Isplit=99 or 88 checks LXdos=3
  • SRC_kram: small fix
  • SRC_clmcopy: print statements cleaned, K-search loop speeded up
  • SRC_cif2struct: scan_cif.f in Unix-format
  • SRC_afminput: reorders symmetry operations so the identity comes first
  • VERSION_04.7: 30.6.2004
  • SRC_tetra: bugfix for the calculation of Gamma, the electronic specific heat (was wrong in earlier versions!!).
  • SRC_w2web: small update in single commands (-band) and commandline (execution type)
  • VERSION_04.6: 21.6.2004
  • SRC_mixer: mixer.f, scfana.f: bugfix of two bugs introduced with the last update.
  • SRC_joint: bugfix introduced with the last change (format)
  • VERSION_04.5: 16.6.2004
  • SRC_lapw2: l2main.F: EFG-analysis: small fix (continues even when very low symmetry atoms occur)
  • SRC_mixer: mixer.f, scfana.f: support for spinpolarized core (different occupations for spin-up and dn in case.incup/dn)
  • SRC_mini: updates for PORT minimization
  • SRC_cif2struct: various small fixes
  • SRC: min_lapw: small fix for generation of case.inM
  • SRC: runsp_lapw: stops now with exit 1 when .stop files exists (in order to stop min_lapw). In addition support for spinpolarized core (incup/dn)
  • VERSION_04.4: 2.6.2004
  • SRC_lstart: insld.f: keyword PRATT in first line allows to specify a (small) PRATT factor for atomic configurations which do not converge otherwise (see UG).
  • SRC_initxspec: initxspec.f: generates E-mesh for with more digits
  • SRC_txspec: txspec.f, hfsd.f: Fix for H atoms in the structure (program could not calculate core wavefunctions for atoms after a H atom in case.struct.). Fix for L23 splitting.
  • SRC: min_lapw: automatic creation of case.inM (if not present)
  • SRC_mini: haupt.f: call of function "flush" removed
  • VERSION_04.3: 25.5.2004
  • SRC: scfmonitor_lapw and analyse_lapw (for graphical monitoring the scf convergence) rewritten.
  • SRC_w2web: support for scfmonitor in "analyses"
  • SRC_qtl: small format fix for 100atom problem
  • VERSION_04.2: 21.5.2004
  • SRC_mini: haupt.f (PORT wa not called) and drmngwien.f (checking for overlapping spheres (restricts atomic movement) and warnings printed.)
  • SRC: min_lapw puts :WARN into case.dayfile, case.scf_mini and STDOUT if spheres tend to overlap.
  • VERSION_04.1: 18.5.2004
  • 14.5.2004: SRC_w2web: Analyses section improved for multiple scf files (using grepline); optimize supports plotting of c/a results
  • 14.5.2004: SRC_trig: new program clminter interpolates clmsum/up/dn files when the radial mesh (eg. RMT) has been changed
  • 14.5.2004: SRC_lapw0/lapw0.F: fix for spin-polarization for the new R2V option. Creates case.vtotal and vtotaldn in spinpolarized case.
  • 14.5.2004: SRC_mini: New standard option PORT for structural minimization.
  • 14.5.2004: SRC_symmetso: Bugfix in class.f, which could cause that an atom was removed in the new struct file.
  • 14.5.2004: SRC_supercell: Support for CXZ lattice
  • 14.5.2004: SRC_optic/SRC_joint: allowing for more than 999 bands. Old case.output files need format adaptation (2I5 instead of 2I3).
  • 14.5.2004: SRC_clmcopy: new version using symmetry operations (old case.inclmcopy files not valid anymore)
  • 14.5.2004: SRC_afminput/afminput.f, new version. Using case.struct_supergroup (the nonmagnetic supergroup), it finds by symmetry considerations the transforations between up and dn-spin atoms.
  • 14.5.2004: SRC_w2web: adaption for new afminput
  • 14.5.2004: SRC: Small fixes in init_lapw, irreppara_lapw,lapwdm_para, lapwso_para, qtlpara_lapw, restore_lapw. Adaption of x_lapw and runafm_lapw to the new afminput program. LDA+U also in runafm possible. Fix in runsp_lapw to avoid the "if (-s $file.dmatud)" problem on some old csh versions. eplot_lapw modified for c/a fit and png support.

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