[Wien] ghostbands
Hong Jiang
jiang at fhi-berlin.mpg.de
Thu Nov 29 14:04:25 CET 2007
Hi Zoulikha,
I guess the problem is probably due to the RMT value, 2.95, of Zr you
have used in the struct file.
I did some calculations for ZrO2, the RMT for Zr I used is about 2.15,
which worked very well.
Good luck!
Hong
zoulikha charifi wrote:
> 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
>
>
>
>
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