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

WIEN2k-Update information:

Current version: WIEN2k_03

The following updates have been made from January 2003 - Feb 2004:

9.2.2004: SRC_trig: New auxilliary program "plane" added (see updated UG)
9.2.2004: SRC_tetra/tetra.f: small fix
9.2.2004: SRC_lapw1/modules.F: bugfix for mpi-parallel version (for Linux)
9.2.2004: SRC_lapw0/lapw0.F: option R2V creates now 3 files: case.vcoul, case.vtotal and case.r2v containing coulomb, total and xc-potentials respectively(see UG).
9.2.2004: SRC_aim/critic.f: Small fix for extractaim_lapw
9.2.2004: SRC: small fixes and adaptations in x_lapw, min_lapw and runsp_lapw
23.12.2003: SRC_spaghetti: variable sice renamed to sicec (to avoid possible conflict with function size)
23.12.2003: SRC_spacegroup: undo of last changes (angle.eq.90 for monoclinic), because this lead to wrong equivalent positions.
23.12.2003: SRC_nn: "DO 180" loop increased to +/-5; additional printout
23.12.2003: SRC_lapw0/param.inc: Parameter LMAX1D connected to LMAX2+1 (incorrect VXC for L=9,10 otherwise)
4.12.2003: SRC_spacegroup: bugfix of severe BUG (introduced just a month before) for low symmetry cases. PLEASE UPDATE. (wrong positions generated!!!)
4.12.2003: SRC_sgroup: lets you specify TOLER to estimate if there is a numerical accuracy problem. (Needs also the update to SRC/x_lapw!!)
4.12.2003: SRC/x_lapw: Update for sgroup: Runs sgroup twice with different TOLER and compares results.
4.12.2003: SRC_lapw/xcpot3.f: small bugfix for E-Field calculations
4.12.2003: SRC_eosfit: prints pressure and Murnagan equations
26.11.2003: SRC_lapw1/hns.F: small Fortran cleanup (numroc)
26.11.2003: SRC_lapw2/fourir.F: Fix for mpi-parallel version. Error concerned mainly metalls.
26.11.2003: SRC_lapw0/latgen.f: Fix of a serious bug for GGA-calculations for CXY lattices.
11.11.2003: SRC_lapw2/l2main.F and SRC_telnes/lecture.f: bug fix for 100atom extension (old case.rotlm files for telnes might become incompatible!)
6.11.2003: SRC_lstart: uninitialized variable TEST1 initialized.
6.11.2003: SRC_spacegroup: allows angle=90 even for monoclinic spacegroups
6.11.2003: SRC_aim, SRC/extractaim_lapw: convenient script to extract Bader's critical points from case.outputaim (+ conversion into Ang)
6.11.2003: SRC_w2web: support for lapw3 (in single program)
30.10.2003: SRC_sumpara/scfsum.f: fix for :VZZ summation
30.10.2003: SRC_lapw1: fixes for douprecision and "pi", fix for cubic L=8,10 terms
30.10.2003: SRC_lapw1(SRC_mini/SRC_mixer/SRC_nn: nn.f: support for "atomic-supercells" up to 40 bohr
30.10.2003: SRC_lapw0: TPSS potential (unsupported), new option for E-filed with 1:8 division of up-dn zig-zag potential
30.10.2003: SRC_kgen: Better messages (and crash protection) for reparametrization for large k-meshes
30.10.2003: SRC_initxspec/initxspec.f: case.int written in "proper" format
30.10.2003: SRC_w2web: xspec plotting improved (matrixelements,corewf, partial L2,3 spectra)
14.10.2003: SRC_lapwdm/output.f: Fixes orbital moment for certain directions of magnetization.
14.10.2003: SRC_joint/rotdef.f: Fixes rounding problem for B,F or C centered lattice.
14.10.2003: SRC_dstart: Fixes nonspherical charge density when local rotation matrix is present.
14.10.2003: SRC_clmcopy: Fixes for 100atom fix.
14.10.2003: SRC/run_lapw,runsp_lapw: -renorm used only if clmval file exists. Thus you can start min_lapw right after init_lapw.
18.9.2003: SRC_tetra/tetra.f: 100atom fix for qtl file
18.9.2003: SRC_lapw2/outp.f: 100atom fix for qtl file
18.9.2003: SRC_lapw1/hns.F, modules.F: better mpi-parallelization of HNS (thanks to M.Dohmen, MPI Munich)
18.9.2003: SRC_clmcopy: fix for 100atom fix
18.9.2003: SRC_cif2struct: small fix
18.9.2003: SRC_w2web: configuration of icons, "commandline"; upload, newfile options
18.9.2003: SRC/siteconfig_lapw: "remote shell" for parallel calculations is now changed in all *para_lapw files and they are given "execute permissions"
18.9.2003: SRC/min_lapw: presence of case.output0 is not necessary anymore (avoides problems when one does parallel lapw0).
18.9.2003: SRC/x_lapw, run_lapw, runsp_lapw, lapwsopara_lapw: def-file for lapw2 changed, so that in SO calculations copying of case.energydum is not necessary anymore
18.9.2003: SRC/100atomfix_lapw: qtl files are also transformed.
16.7.2003: SRC_cif2struct:slight adaption in scan_cif.f
16.7.2003: SRC: 100atom_fix_in2_lapw modified (to dedect repeated calls of 100atom_fix).
16.7.2003: SRC_trig: convert_in2.f modified (to dedect repeated calls of 100atom_fix).
16.7.2003: SRC_nn: dstmax has been increased from 20 to 30 bohr. It should now also work for large single atom supercells.
3.7.2003: SRC: siteconfig_lapw has been adapted for new versions of ifc 7.1 and mkl6.0
3.7.2003: SRC: check_lapw, cancel_lapw: Two new script to check the status of running jobs and to cancel then (also for k-point parallel mode)
3.7.2003: SRC_nn: The new struct file case.struct_nn contains now a number (label) next to the atom names which allows the next nn run to make further symmetry analysis bases on distances and atom types
3.7.2003: SRC_mixer: Fix for mixer_vresp (Meta-GGA)
2.6.2003: SRC_lapw3: Bug fix for structure factors without inversion center
30.5.2003: SRC_w2web: fixes for structgen (when spacegroup is selected, positions will be updated already at the first time of "save structure") and cif-file support
30.5.2003: SRC_cif2struct: small update to be compatible with more cif-versions
30.5.2003: SRC_sgroup: Small bug fix
15.5.2003: SRC: testpara can handle "lapw0" lines.
15.5.2003: SRC_*: Makefiles: "size" command removed, which is useless for dynamical f90 executables
15.5.2003: SRC_lapw1: small improvements for mpi-parallel version.
15.5.2003: SRC_optic: small fix in opmain.f
15.5.2003: SRC_symmetso: fix for case.ksym file and angles .gt. 100 degree
2.5.2003: SRC_lstart: writes labes of states (1s,...) in front of the energies
2.5.2003: SRC: siteconfig compiles libraries not only at "firstinstall"; testpara checks if case.in1c is empty
2.5.2003: SRC_w2web: significant enhancements: support for cif-file import; upload/download possibilities; plotting uses now ~/.w2web/host/tmp and not htdocs/tmp; 3 different convergence parameters for scf are remembered; (you must restart your w2web server!)
2.5.2003: SRC_lapw1: bugfix introduced on 27.April
2.5.2003: SRC_cif2struct: converter from cif files to case.struct
27.4.2003: SRC_lapw0/1/2: small fixes for fine grain parallelization
27.4.2003: SRC_optics: fixes of typos
27.3.2003: SRC_orb: LDA+U crossterms can be included in runsp_lapw with switch "-orbdu" (this requires also -so). Use it with caution!!!
22.3.2003: SRC_lapw7: small fixes and a STOP when you use APW+lo, which is not supported in lapw7
12.3.2003: SRC_mini: several small changes to increase NEWT performance
12.3.2003: SRC: initso_lapw now removes case.recprlist in spin-polarized case. (An old recprlist file may have caused wrong interstitial charges. Please check :NEC01 )
12.3.2003: SRC_aim/sumdd.f: Fix for cubic cases (infinite loop)
12.3.2003: SRC_w2web/libs/struct.pl: Fix for some (rare) spacegroups
10.3.2003: Support for tricilinic lattice for SO and LAD+U calculations (not tested yet, just implemented. Please test it yourself carefully) SRC_lapwso/angle.f,SRC_lapwdm/angle.f,SRC_orb/angle.f,SRC_lapwso/latgen2.f,SRC_orb/latgen2.f
21.2.2003: SRC_mixer: mixer.f, qmix5.f: automatic mixing factor adaption modified
21.2.2003: SRC/lapw1para_lapw: Fix from K.Jorissen to support hostnames with special characters
21.2.2003: SRC_w2web: band.pl adapted for new -band switch; xspec.pl plotting in spinpolarized case; dos.pl: remembering "case"
21.2.2003: SRC/x_lapw: "x spaghetti -p" supported; "x lapw1 -band" uses now case.klist_band and no longer changes "unit 4 to 5" in case.in1. This allows k-parallel bandstructure calculations
20.2.2003: SRC_lapw1/seclit.F: bugfix for MPI-parallel iterative diagonalization
27.1.2003: SRC_lapw5/main1.f: The input-switch ADDSUB (see UG) can now be "blank", "ADD" or "SUB" and results in plotting the density corresponding to unit 9 only, (unit 9 + unit 11) or (unit 9 - unit 11), respectively. In other words: for spinpolarized cases you can plot with "x lapw5 -up" either the up-density alone, the up+dn density (i.e. the total valence density) or up-dn, i.e. the spin-density.
27.1.2003: SRC_lapw0/lapw0.F: fix for support of more than 99 iterations in one and the same case.scf file (I do not recommend this at all. You should always "save_lapw" your results in between, even if they are not converged!!!).
23.1.2003: WIEN2k_03_executables.tar.gz have been updated. Important: The old executables missed "convert_in2" and this can lead to loss of *in2* files when running 100atomfix_lapw
23.1.2003: SRC_sumpara: scfsum.f has been fixed for certain reading problems
23.1.2003: SRC: 100atomfix_in2_lapw has been updated

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