PASOS WIEN2K

JOHN DIAZ

November 27, 2019

Abstract

1 init_lapw
1.1 Enter reduction in %:

1.2 Use old or new scheme (o/N) :

1.3 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):

1.4 nn (09:28:04) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]:

1.5 continue with sgroup or edit the VSi.struct le (c/e):

1.6 continue with symmetry (old case.struct) or use/edit VSi.struct_sgroup ? (c/e) :

1.7 continue with lstart or edit the VSi.struct_st le (c/e/x) :

1.8 An old VSi.inst le is present. Do you want to overwrite it (N/y):

1.9 lstart (09:30:43) SELECT XCPOT:

recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]:

1
1.10 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks
out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state :

1.11 continue with kgen or edit the VSi.inst le and rerun lstart (c/e):

1.12 NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G):

1.13 continue with dstart or execute kgen again or exit (c/e/x):

1.14 do you want to perform a spinpolarized calculation ? (n/y) :

2 run_lapw

3 save_lapw -a (v) -f case_scf

4 x optimize
********************************************
GENERATES STRUCT-FILES AND optimize.job PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:
[1] VARY VOLUME with CONSTANT RATIO A:B:C
[2] VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
[3] VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
[4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
[5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)
[6] VARY A, B and C (3D-case) (orthorhombic lattice)
[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice) [8] VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices) ******************************************

4.1 NUMBER OF STRUCTURE CHANGES ?

4.2 PLEASE ENTER VALUE 1,2,3,4etc,...... (IN %)

4.3 optimize.job

4.4 eplot -h
EPLOT is a plotting interface to plot E vs. Vol or c/a or b/a curves. Once you have several scf calculations at dierent volumes (usually generated with "optimize.job")
you can generate the required "VSi.analysis" using:
grepline :ENE "*vol*.scf" 1 > VSi.analysis
grepline :VOL "*vol*.scf" 1 >> VSi.analysis
Alternatively, you can also use: "eplot -a searchstring", which will generate VSi.analysis for you and create VSi.outputeos_searchstring Example: eplot -a " " will
analyse all scf les '*vol*.scf' Example: eplot -a pbe will analyse all scf les '*vol*pbe.scf' (and vol will be vol/coa/boa) Generates plots in X-window (default), png
(-p) and ps format.

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 eplot [-t vol/coa/boa] [-p] [-f FILEHEAD] [-a search-string_in_scf-les]

5 band structure
5.1 run_lapw

5.2 save_lapw -f case_scf

5.3 export case.klist of root/./././......... /wien2k/SRC_templates

5.4 edit case.kilist_band

5.5 x lapw1 -band

5.6 x irrep

5.7 x lapw2 -qtl -band

5.8 Edit TiC.insp: insert the correct Fermi energy (which can be found in the saved scf-le) and specify plotting parameters.

5.9 x irrep