[Wien] Projected DOS for f5/2 and f7/2 states
GHOSH Suddhasattwa
ssghosh at igcar.gov.in
Tue Sep 16 08:45:56 CEST 2014
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 3rd 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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