[Wien] ghostbands
zoulikha charifi
charifi_z at yahoo.fr
Thu Nov 29 13:57:26 CET 2007
Dear wien2k users,
I am studing the compound ZrN.I treat the semi core
states 4s and 4p
as core states.
The scf finished with the message
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
I found in case.SCF2 file:
QTL-B VALUE .EQ. 99.75449 in Band of energy
0.42313 ATOM= 1
L= 1
Check for ghostbands or EIGENVALUES BELOW XX
messages
Adjust your Energy-parameters or use -in1new
switch, check RMTs !!!
NBAND in QTL-file: 4
My .in1 file looks like:
WFFIL (WFPRI, SUPWF)
9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.42 2 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
APW/LAPW)
2 0.42 0.010 CONT 1
0 0.42 0.000 CONT 1
0.42 3 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
APW/LAPW)
0 -1.16 0.010 CONT 1
0 0.42 0.000 CONT 1
1 0.42 0.000 CONT 1
K-VECTORS FROM UNIT:4 -5.0 2.0 emin/emax
window
The fermi energy is 0.42351 Ry.
and this is my case.struct:
ZrN
F LATTICE,NONEQUIV.ATOMS:
2
MODE OF CALC=RELA
unit=ang
8.711641 8.711641 8.711641 90.000000 90.000000
90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Zr NPT= 781 R0=0.00001000 RMT= 2.9500
Z:
40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
N NPT= 781 R0=0.00010000 RMT= 1.4000
Z:
7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
4
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
8
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
9
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
10
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
11
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
12
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
13
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
14
0 0-1 0.00000000Dear wien2k users,
I am studing the compound ZrN.I treat the semi core
states 4s and 4p
as core states.
The scf finished with the message
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
I found in case.SCF2 file:
QTL-B VALUE .EQ. 99.75449 in Band of energy
0.42313 ATOM= 1
L= 1
Check for ghostbands or EIGENVALUES BELOW XX
messages
Adjust your Energy-parameters or use -in1new
switch, check RMTs !!!
NBAND in QTL-file: 4
My .in1 file looks like:
WFFIL (WFPRI, SUPWF)
9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.42 2 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
APW/LAPW)
2 0.42 0.010 CONT 1
0 0.42 0.000 CONT 1
0.42 3 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
APW/LAPW)
0 -1.16 0.010 CONT 1
0 0.42 0.000 CONT 1
1 0.42 0.000 CONT 1
K-VECTORS FROM UNIT:4 -5.0 2.0 emin/emax
window
The fermi energy is 0.42351 Ry.
and this is my case.struct:
ZrN
F LATTICE,NONEQUIV.ATOMS:
2
MODE OF CALC=RELA
unit=ang
8.711641 8.711641 8.711641 90.000000 90.000000
90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Zr NPT= 781 R0=0.00001000 RMT= 2.9500
Z:
40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
N NPT= 781 R0=0.00010000 RMT= 1.4000
Z:
7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
4
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
8
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
9
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
10
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
11
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
12
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
13
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
14
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
15
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
16
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
17
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
18
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
19
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
20
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
21
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
22
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
24
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
25
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
26
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
27
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
28
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
29
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
30
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
31
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
32
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
33
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
34
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
35
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
36
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
37
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
38
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
39
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
40
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
41
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
42
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
43
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
44
1 0 0 0.00000000Dear wien2k users,
I am studing the compound ZrN.I treat the semi core
states 4s and 4p
as core states.
The scf finished with the message
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
I found in case.SCF2 file:
QTL-B VALUE .EQ. 99.75449 in Band of energy
0.42313 ATOM= 1
L= 1
Check for ghostbands or EIGENVALUES BELOW XX
messages
Adjust your Energy-parameters or use -in1new
switch, check RMTs !!!
NBAND in QTL-file: 4
My .in1 file looks like:
WFFIL (WFPRI, SUPWF)
9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.42 2 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
APW/LAPW)
2 0.42 0.010 CONT 1
0 0.42 0.000 CONT 1
0.42 3 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
APW/LAPW)
0 -1.16 0.010 CONT 1
0 0.42 0.000 CONT 1
1 0.42 0.000 CONT 1
K-VECTORS FROM UNIT:4 -5.0 2.0 emin/emax
window
The fermi energy is 0.42351 Ry.
and this is my case.struct:
ZrN
F LATTICE,NONEQUIV.ATOMS:
2
MODE OF CALC=RELA
unit=ang
8.711641 8.711641 8.711641 90.000000 90.000000
90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Zr NPT= 781 R0=0.00001000 RMT= 2.9500
Z:
40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
N NPT= 781 R0=0.00010000 RMT= 1.4000
Z:
7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
4
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
8
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
9
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
10
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
11
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
12
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
13
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
14
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
15
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
16
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
17
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
18
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
19
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
20
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
21
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
22
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
24
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
25
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
26
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
27
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
28
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
29
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
30
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
31
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
32
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
33
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
34
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
35
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
36
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
37
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
38
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
39
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
40
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
41
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
42
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
43
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
44
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
45
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
46
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
47
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48
I have changed the El parameter many times but always
the scf finish
with the same error(ghost band).
Thank you very much.
Best regards,
Z.Charifi
0 0 1 0.00000000
0 1 0 0.00000000
45
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
46
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
47
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48
I have changed the El parameter many times but always
the scf finish
with the same error(ghost band).
Thank you very much.
Best regards,
Z.Charifi
-1 0 0 0.00000000
0-1 0 0.00000000
15
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
16
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
17
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
18
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
19
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
20
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
21
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
22
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
24
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
25
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
26
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
27
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
28
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
29
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
30
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
31
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
32
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
33
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
34
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
35
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
36
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
37
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
38
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
39
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
40
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
41
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
42
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
43
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
44
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
45
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
46
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
47
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48
I have changed the El parameter many times but always
the scf finish
with the same error(ghost band).Is there any body to
help me
Thank you very much.
Best regards,
Z.Charifi
_____________________________________________________________________________
Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! Mail
More information about the Wien
mailing list