[Wien] Problem in SO calculation
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Thu May 30 05:33:47 CEST 2013
Dear Dr. Blaha, Dr. Cottenier,
In my cases with regard to heavy elements, my calculations invariably fails
at the SAME error (whatever ERROR started this thread of posts !!!) if I do
not use the -in1ef switch. (RMT=2.5 Rk_max=8.0, kpoints about 3000)
The -in1ef switch VERY NICELY changes the linearization energies and I don't
get any warnings during the SCF. A typical in1c file (generated using
-in1ef) I paste below for a 32 atom P1 cell.
WFFIL EF=.35314 (WFFIL, WFPRI, ENFIL, SUPWF)
8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 .12261 0.000 CONT 1
0 -3.23 0.001 STOP 1
1 -1.27 0.002 CONT 1
1 .12261 0.000 CONT 1
3 .12261 0.005 CONT 1
2 .12261 0.005 CONT 1
.12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 .12261 0.000 CONT 1
0 -3.23 0.001 STOP 1
1 -1.27 0.002 CONT 1
1 .12261 0.000 CONT 1
3 .12261 0.005 CONT 1
2 .12261 0.005 CONT 1
.12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 .12261 0.000 CONT 1
0 -3.09 0.001 STOP 1
1 -1.16 0.002 CONT 1
1 .12261 0.000 CONT 1
3 .12261 0.005 CONT 1
2 .12261 0.005 CONT 1
.12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 .12261 0.000 CONT 1
0 -3.09 0.001 STOP 1
1 -1.16 0.002 CONT 1
1 .12261 0.000 CONT 1
3 .12261 0.005 CONT 1
2 .12261 0.005 CONT 1
.12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.30 0.002 CONT 1
0 .12261 0.000 CONT 1
1 -1.08 0.002 CONT 1
1 .12261 0.000 CONT 1
.12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.30 0.002 CONT 1
0 .12261 0.000 CONT 1
1 -1.08 0.002 CONT 1
1 .12261 0.000 CONT 1
.12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.30 0.002 CONT 1
0 .12261 0.000 CONT 1
1 -1.08 0.002 CONT 1
1 .12261 0.000 CONT 1
.12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.30 0.002 CONT 1
0 .12261 0.000 CONT 1
1 -1.08 0.002 CONT 1
1 .12261 0.000 CONT 1
.12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.30 0.002 CONT 1
0 .12261 0.000 CONT 1
1 -1.08 0.002 CONT 1
1 .12261 0.000 CONT 1
.12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.30 0.002 CONT 1
0 .12261 0.000 CONT 1
1 -1.08 0.002 CONT 1
1 .12261 0.000 CONT 1
.12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.30 0.002 CONT 1
0 .12261 0.000 CONT 1
1 -1.08 0.002 CONT 1
1 .12261 0.000 CONT 1
.12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.30 0.002 CONT 1
0 .12261 0.000 CONT 1
1 -1.08 0.002 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
.12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.22 0.002 CONT 1
0 .12261 0.000 CONT 1
1 .12261 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.5 541 emin/emax/nband
Without the -in1ef switch, I get a lot of warnings.....
My only recommendation is (if it is acceptable to the developers) that not
to deactivate/discard the -in1ef switch in Wien2k_13 version.
Thank you
Suddhasattwa
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