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

WIEN2k-Update information:

Current version: WIEN2k_01

The following updates have been made from Dez.2001 - January 2002:
  • 5.12.2001: SRC_optic and SRC_joint:
    Some arrays were initialized with zero. (Problems only on certain compilers)
  • 5.12.2001: SRC_mixer:
    MMTOT did not include the multiplicity of a position, thus it was wrong when MULT .gt. 1.
  • 6.12.2001: SRC_w2web: 'cp -v ...': -v removed from
  • 6.12.2001: SRC_lapw2: recfil.f (additional file checks of case.recprlist for errors)
  • 6.12.2001: SRC: (after expansion of SRC.tar.gz you must "cp SRC/*_lapw .")
    • siteconfig_lapw: the perlpath was not changed in the file SRC_w2web/bin/w2web
    • run*_lapw: the $para switch for lapw0 (mpi version only) was missing
    • lapw0para_lapw: fix in case .machine-file did not contain lapw0-parallel directives
  • 6.12.2001: SRC_lapw2: l2main.F. Fix of MPI parallel version: Only master node should enter subroutine psplit.
  • 10.12.2001: SRC_lapw2: fourir.F. Fix of MPI parallel version: je+1 bug.
  • 12.12.2001: SRC_lapw2: fermi.f. Fix for Gauss option
  • 12.12.2001: SRC_lapwso: lapwso.f. module ams initialised
  • 14.12.2001: SRC: lapwdmpara_lapw: crash since case.energyup_* was not made
  • 18.12.2001: SRC_w2web: DOSPLOT was not working correctly, CheckPerl missing
  • 20.12.2001: SRC_w2web: structgen produced MULT=0 for the second atom
  • 21.12.2001: SRC_trig and SRC/x_lapw: a new program xyz2struct has been added to WIEN2k. It converts from xyz-format to case.struct (see new UG).
  • 21.12.2001: SRC_w2web: xspec-task in spinpolarized mode did not work
  • 10.1.2002: SRC_w2web: bandstructure-task in spinpolarized mode did not work; secure https protocol fixed
  • 10.1.2002: SRC: runsp_lapw fixed for -orb option and for complex so calculation (lapwdm -dn was not called; cp *vectordum was not done in lapwsoc), lapwsopara_lapw, lapw2para_lapw, lapwdmpara_lapw fixed for proper use of "energy$so"-files
  • 10.1.2002: SRC_*: Many Makefile.orig files changed to work on SUN machines (see also our faq page)
  • 14.1.2002: SRC_w2web: DOSPLOT: correct atomnr and dz2 label; init_lapw: dstart nonspinpol. also in spinpol mode
  • 15.1.2002: SRC_aim: NNPOS changed to NNPOS1 in gener.f (STOP error)
  • 24.1.2002: SRC: siteconfig_lapw: default-compiler options for SGI and IBM changed (potential unsave); runfsm_lapw: awk lines replaced (for SGI)
  • 24.1.2002: SRC_tetra: DOS and gamma at EF printed
  • 24.1.2002: SRC_joint: joint.f readop.f: array opmat used before allocated
  • 25.1.2002: SRC: testpara_lapw fixed ("bin" was not set)
  • 28.1.2002: SRC_lapwdm, SRC_sumpara: lapwdm.f, l2main.frc and dmatscf.f updated for proper density matrix in parallel scf-file
  • 28.1.2002: SRC_orb: main.f: continues even when case.vorbup_old is not ok
  • 30.1.2002: SRC_w2web: appending k-list for bandstructure did not work for complex case. Clearing of environment removed from w2web.
  • 30.1.2002: SRC_lapw5: rotdef.f fixed for wurzite case
  • 31.1.2002: SRC_lapwso: relativistic local orbital made consistent with lapw2. Makefile changed to make some files dependent on the modules file
  • 31.1.2002: SRC: x_lapw fix for non-magnetic run of the qtl program
  • 5.2.2002: SRC_filtvec: works with WIEN2k style vector files
  • 6.2.2002: SRC_lstart: sets lower cut-off energy in in1 to ecore

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©2001 by P. Blaha and K. Schwarz