[Wien] Continue from my previous mail on Ghostband error
Biswajit Mandal
biswajit.mandal095 at gmail.com
Tue Feb 4 12:26:04 CET 2020
Dear Wien2k users,
The case.in1c for my simulation is as below;
The case.in1c file is as below;
WFFIL EF=.3000 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -3.87 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -1.80 0.0010 CONT 1
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -3.87 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -1.80 0.0010 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -6.31 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -3.78 0.0001 STOP 1
2 0.30 0.0010 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -6.50 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -3.97 0.0001 STOP 1
2 0.30 0.0010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -9.51 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -6.09 0.0001 STOP 1
2 0.30 0.0000 CONT 1
2 -1.54 0.0010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -9.51 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -6.09 0.0001 STOP 1
2 0.30 0.0000 CONT 1
2 -1.54 0.0010 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -6.50 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -3.97 0.0001 STOP 1
2 0.30 0.0010 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -6.31 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -3.78 0.0001 STOP 1
2 0.30 0.0010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -9.51 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -6.09 0.0001 STOP 1
2 0.30 0.0000 CONT 1
2 -1.54 0.0010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -9.51 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -6.09 0.0001 STOP 1
2 0.30 0.0000 CONT 1
2 -1.54 0.0010 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.46 0.0010 CONT 1
1 0.30 0.0000 CONT 1
K-VECTORS FROM UNIT:4 -12.9 1.5 537 emin / de (emax=Ef+de) /
nband
The message appeared at the bottom of case.scf2up file is as below;
QTL-B VALUE .EQ. 8181.23636 in Band of energy -3.88220 ATOM= 5 L= 2
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs !!!
:WARN : QTL-B value eq.8181.24 in Band of energy -3.88220 ATOM= 5 L=
2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
With regards
------------------------
Biswajit Mandal
PhD Research Scholar
Department of Physics
IIT Patna
Bihta, Patna-801103
INDIA
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