Adding a new dimension to DFT calculations of solids ...
Current version: WIEN2k_02
The following updates have been made from June 2002 - January 2003:
- 28.11.2002: SRC_supercell: A new utility program to generate supercells
(see the new UG)
- 28.11.2002: SRC/fsgen_lapw: A new script plotting Fermi surfaces
automatically (you need the public-domain library "pgplot" and plotgenc (the
latter can be obtained from P.Blaha))
- 22.10.2002: SRC_mixer: A warning is printed when an iteration number occurs
twice in the case.scf file and thus ETOT is incorrect.
- 22.10.2002: SRC_sumpara: fix for printing orbital moments
- 22.10.2002: SRC_optic: various small fixes for particular compilers
- 22.10.2002: SRC_lstart: Support for a "watson-sphere" for negative ions
- 22.10.2002: SRC_lapw2: Fix for isplit=99 and 88, i.e. for telnes
calculations (and APW-lo basis set).
- 22.10.2002: SRC_* : Prior to the call of getarg the function iargc() is
now called to determine the number of commandline arguments. This should fix
the ugly "GETARG: argument index (2) out of range" message for the ifc compiler.
- 22.10.2002: SRC/siteconfig_lapw: Linux with ifc compiler is now linked with
mkl_p4 (the Intel-blas library for P4) by defaults.
- 22.10.2002: SRC/runsp_lapw: -dm switch for orbital moments in case.scf
(when -so is specified, but -orb is not)
- 22.10.2002: SRC_mini, SRC/min_lapw: min_lapw makes now a "regular stop" when
the structural minimization has converged (does not give an error anymore) and
also the final step is appended to case.scf_mini.
- 12.9.2002: SRC_lapw3/fourir.frc: fix for very large sin th/l
- 12.9.2002: SRC_initxspec/initxspec.f: writes proper case.int formatted
- 12.9.2002: SRC: *para_lapw: executable called without $bin in front
- 12.9.2002: SRC_lapw0/srolyl.f: IMPORTANT bugfix for cubic magnetic cases
- 12.9.2002: SRC_mini/haupt.f fix for struct1 format
- 29.8.2002: SRC_symmetso/class.f fix for 2/m vs. mm2 symmetry
- 29.8.2002: SRC_optic/ SRC_joint: diagonal elements written on extra file
(requires new SRC/x_lapw)
- 28.8.2002: SRC_lapw2/ SRC_tetra: spinpolarized SO case: changes for the
calculation of total spin-up and dn projected DOS (uses internally the
"normup/dn quantities (case.normup/dn) written at the "interstitial charge"
position in case.qtlup/dn (The interstital DOS is not correct in an SO case anyway.)
- 27.8.2002: SRC_lapw0: Electric field input modified.
- 27.8.2002: SRC_spaghetti: "dots" can also make character plots
- 27.8.2002: SRC_sumpara: dmatscf.f: fix for XOP: label
- 27.8.2002: SRC_tetra: last input line changed into unfomatted input
- 13.8.2002: SRC_qtl: bugfixes for allocation errors
- 30.7.2002: SRC: run*_lapw: A more informative error message is printed when
an input file is missing
- 30.7.2002: SRC, SRC_w2web: x_lapw: new switch -band for lapw1,lapw2. It will automatically switch "unit 4 to 5" (case.in1) and "TETRA to ROOT" (case.in2). So there is no need anymore to manually change these files (and then forget to reset the original values...)
- 30.7.2002: SRC_*: errclr.f has been changed to cope with some odd compilers
- 30.7.2002: SRC_kram: header in some output file corrected
- 30.7.2002: SRC_lapw2: ISPLIT=99,88 problems fixed (for ELNES), prints now maximum QTL-B value and continues when this is below 20 .
- 17.6.2002: SRC_aim,lapw5,lapwdm,optic: Makefile.orig fixed for Intel ifc-6.0 compiler
- 17.6.2002: SRC_lapw5: Fix for spinpolarized calculations and 1 atom only
- 17.6.2002: SRC_w2web: Fix for spinpolarized calculations
- 14.6.2002: SRC: new rhoplot_lapw (contur plots with gnuplot)
- 14.6.2002: SRC_w2web: Several small enhancements, new features and
bugfixes. When broyden files exist, scf, optimize and mini force some action
now. The new charge density plotting requires also new SRC/rhoplot_lapw
- 10.6.2002: SRC_w2web: Fix for non-spinpolarized calculations, where a
"hyphen" was always added to the command line.
- 10.6.2002: SRC: runsp_lapw, runsp_c_lapw. Fix for SO and ORB .
©2001 by P. Blaha and K. Schwarz