[Wien] Projected DOS for f5/2 and f7/2 states

[Peter Blaha]

It is MUCH simpler:
Do NOT use any *.cf* file. This is needed only if you want some 
non-standard lm-combination. (Please remove them !)

All you need to do is specifying -1 or 0 for QSPLIT. Do NOT rotate any 
coordinates, it will use whatever was defined in case.inso for the 
magnetization direction.
(Of course you can simply request simultaneous l=2 and l=3 splitting in 
the case.inq file.

Peter Blaha

Am 16.09.2014 08:45, schrieb GHOSH Suddhasattwa:
> Dear Wien2k users,
>
> I am trying to get DOS for the following structure (already optimized
> wrt volume, c/a, b/a and atomic positions)
>
> UZr2
>
> P 3 51 Pmma
>
> RELA
>
>    9.411209  5.762730 16.626706 90.000000 90.000000 90.000000
>
> ATOM  -1: X=0.75000000 Y=0.00000000 Z=0.25252548
>
>            MULT= 2          ISPLIT= 8
>
>        -1: X=0.25000000 Y=0.00000000 Z=0.74747452
>
> Zr1        NPT= 781  R0=0.00001000 RMT=   2.50000   Z:  40.00000
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
>                       0.0000000 0.0000000 1.0000000
>
> ATOM  -2: X=0.25000000 Y=0.50000000 Z=0.07157794
>
>            MULT= 2          ISPLIT= 8
>
>        -2: X=0.75000000 Y=0.50000000 Z=0.92842206
>
> U 1        NPT= 781  R0=0.00000500 RMT=   2.50000   Z:  92.00000
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM  -3: X=0.75000002 Y=0.50000000 Z=0.59371330
>
>            MULT= 2          ISPLIT= 8
>
>        -3: X=0.24999998 Y=0.50000000 Z=0.40628670
>
> Zr2        NPT= 781  R0=0.00000500 RMT=   2.50000   Z:  40.00000
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
>     8      NUMBER OF SYMMETRY OPERATIONS
>
>   1 0 0 0.00000000
>
>   0 1 0 0.00000000
>
>   0 0 1 0.00000000
>
>         1
>
> -1 0 0 0.50000000
>
>   0-1 0 0.00000000
>
>   0 0 1 0.00000000
>
>         2
>
> -1 0 0 0.00000000
>
>   0 1 0 0.00000000
>
>   0 0-1 0.00000000
>
>         3
>
>   1 0 0 0.50000000
>
>   0-1 0 0.00000000
>
>   0 0-1 0.00000000
>
>         4
>
> -1 0 0 0.00000000
>
>   0-1 0 0.00000000
>
>   0 0-1 0.00000000
>
>         5
>
>   1 0 0 0.50000000
>
>   0 1 0 0.00000000
>
>   0 0-1 0.00000000
>
>         6
>
>   1 0 0 0.00000000
>
>   0-1 0 0.00000000
>
>   0 0 1 0.00000000
>
>         7
>
> -1 0 0 0.50000000
>
>   0 1 0 0.00000000
>
>   0 0 1 0.00000000
>
>         8
>
> The system has been run with both non-spin-spin-orbit and spin-polarized
> spin-orbit cases.
>
> It has been run with RK_max=8.00 k-points=20000 with –cc 0.00001 –ec
> 0.00000001 convergence criteria
>
> The DOS commands
>
> Non-Spin
>
> x lapw1
>
> x qtl
>
> configure_int_lapw
>
> x tetra
>
> works perfect…I get the DOS
>
> Spin-polarized case
>
> x lapw1 –up
>
> x lapw1 –dn
>
> x qtl –up
>
> x qtl –dn
>
> configure_int_lapw
>
> x tetra –up
>
> x tetra –dn
>
> works perfect….I get the DOS
>
> However, when I want to get the DOS for the projected f-states, I have
> my case.inso file as
>
> WFFIL
>
> 4  0 0 llmax,ipr,kpot
>
> -10 5.0 Emin, Emax
>
>      0 0 1 h,k,l (direction of magnetization)
>
>   3 number of atoms with RLO
>
> 1 -2.07 0.002 CONT             atom-number, E-param for RLO
>
> 2 -1.27 0.002 CONT atom-number, E-param for RLO
>
> 3 -2.07 0.002 CONT atom-number, E-param for RLO
>
> 0 0      number of atoms without SO, atomnumbers
>
> The case.in1 file is
>
> WFFIL  EF=.8507115155   (WFFIL, WFPRI, ENFIL, SUPWF)
>
>    8.00 10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
>   .64996   5 0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
>   0   .64996     0.000 CONT 1
>
>   0   -3.72 0.001 STOP 1
>
>   1   -2.07      0.002 CONT 1
>
>   1   .64996     0.000 CONT 1
>
>   2   .64996     0.005 CONT 1
>
>   .64996   6 0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
>   0   .64996     0.000 CONT 1
>
>   0   -3.23 0.001 STOP 1
>
>   1   -1.27 0.002 CONT 1
>
>   1   .64996     0.000 CONT 1
>
>   3   .64996     0.005 CONT 1
>
>   2   .64996     0.005 CONT 1
>
>   .64996   5 0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
>   0   .64996     0.000 CONT 1
>
>   0   -3.72 0.001 STOP 1
>
>   1   -2.07 0.002 CONT 1
>
>   1   .64996     0.000 CONT 1
>
>   2   .64996     0.005 CONT 1
>
> K-VECTORS FROM UNIT:4 -9.0       5.0   157   emin / de (emax=Ef+de) / nband
>
> The case.inq file is
>
> -9.0 3.0           Emin  Emax
>
> 3 number of atoms
>
>     1  -2  0 0       iatom,qsplit,symmetrize,locrot
>
> 3   0  1 2          nL, l-values
>
>     2  -2  0 0       iatom,qsplit,symmetrize,locrot
>
> 4   0  1  2 3       nL, l-values
>
>     3  -2  0 0       iatom,qsplit,symmetrize,locrot
>
> 3   0  1 2          nL, l-values
>
> Now, if QSPLIT is changed to 0 or -1, and assuming I copy case.cf_drel
> from templates to case.cf1 and case.cf3 and case.cf_f_rel to case.cf2,
> please suggest on the last line of the case.inq file for “new axis z”
> Should it be same as the 3^rd line of case.inso ?
>
> My second question is
>
> As a test case, if I wish to get the projected DOS of 6d-U and 5f-U
> both, how should the case.cf* file be changed for U.
>
> Thanks
>
> Suddhasattwa
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671