[Wien] changes of struct happen exactly after struct_afm_check Re: errors still exit
Lei Liu
LLiu at lbl.gov
Tue Apr 24 22:35:30 CEST 2007
Dear Prof. Blaha,
> runafm does not change any struct file. Only some init_lapw parts
> create
> new struct files (nn, sgroup, symmetry).
But, some .struct files indeed changed after runafm. Indeed such changes of struct happen exactly after struct_afm_check END.
Please allow me describe such structures with errors in more details with two samples as attached below.
The 1st one is very simple: 2 C+ 2 Si atoms with I-4M2(119) symmetry in FM and with P-4M2(115) symmetry in AFM.
This structure is ok for runafm. Everything is fine.
Then I use the 2x2x2 supercell of the 1st one, and change two atoms at (000) and (0.5,.0.5,0.5) with magnetic atoms.
Therefore the 2nd structure has I-4M2(119) symmetry in FM and with P-4M2(115) symmetry in AFM as well.
However, after runafm, .struct file was changed to some wrong file somehow.
The diffference is obvious, such like:
$ diff test11.struct test11.struct_origin
1,4c1,4
< test11-afm
< P 11 15_P
< RELA
< 12.000000 12.000000 20.000000 90.000000 90.000000 90.000000
---
> test11-afm
> P LATTICE,NONEQUIV.ATOMS: 11115_P-4m2
> MODE OF CALC=RELA unit=bohr
> 12.000000 12.000000 20.000000 90.000000 90.000000 90.000000
7,8c7,8
It seems that something wrong is related to struct_afm_check.f file in SRC_clmcopy.
> Anyway: keypoints are: You must always run init_lapw (or all !!
> steps in
> w2web) for your structures, check for errors or warning messages
> and
> accept at least any changes from nn and symmetry.
The original .struct files have beed checked with run init_lapw and passed.
Therefore my input files seem fine.
Many thanks.
Lei LIU
Example1: OK :-)
.struct file:
SiC
P LATTICE,NONEQUIV.ATOMS: 3115_P-4m2
MODE OF CALC=RELA unit=bohr
6.000000 6.000000 10.000000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Si1 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Si2 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.75000000
MULT= 2 ISPLIT= 8
-3: X=0.00000000 Y=0.50000000 Z=0.25000000
C 1 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 6.0
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 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0-1 0 0.00000000
1 0 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 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
8
Example2: not OK any more :-(
.struct_origin:
test11-afm
P LATTICE,NONEQUIV.ATOMS: 11115_P-4m2
MODE OF CALC=RELA unit=bohr
12.000000 12.000000 20.000000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ni1 NPT= 781 R0=0.00005000 RMT= 2.0600 Z: 28.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Si1 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-3: X=0.50000000 Y=0.00000000 Z=0.00000000
Si2 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 2 ISPLIT= 8
-4: X=0.50000000 Y=0.00000000 Z=0.50000000
Si3 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Si4 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Ni2 NPT= 781 R0=0.00005000 RMT= 2.0600 Z: 28.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 8 ISPLIT= 8
-7: X=0.25000000 Y=0.75000000 Z=0.75000000
-7: X=0.75000000 Y=0.25000000 Z=0.25000000
-7: X=0.75000000 Y=0.75000000 Z=0.25000000
-7: X=0.25000000 Y=0.25000000 Z=0.75000000
-7: X=0.75000000 Y=0.25000000 Z=0.75000000
-7: X=0.25000000 Y=0.75000000 Z=0.25000000
-7: X=0.75000000 Y=0.75000000 Z=0.75000000
Si5 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.25000000 Y=0.00000000 Z=0.37500000
MULT= 4 ISPLIT= 8
-8: X=0.00000000 Y=0.75000000 Z=0.62500000
-8: X=0.75000000 Y=0.00000000 Z=0.37500000
-8: X=0.00000000 Y=0.25000000 Z=0.62500000
C 1 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -9: X=0.25000000 Y=0.00000000 Z=0.87500000
MULT= 4 ISPLIT= 8
-9: X=0.00000000 Y=0.75000000 Z=0.12500000
-9: X=0.75000000 Y=0.00000000 Z=0.87500000
-9: X=0.00000000 Y=0.25000000 Z=0.12500000
C 2 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -10: X=0.25000000 Y=0.50000000 Z=0.37500000
MULT= 4 ISPLIT= 8
-10: X=0.50000000 Y=0.75000000 Z=0.62500000
-10: X=0.75000000 Y=0.50000000 Z=0.37500000
-10: X=0.50000000 Y=0.25000000 Z=0.62500000
C 3 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -11: X=0.25000000 Y=0.50000000 Z=0.87500000
MULT= 4 ISPLIT= 8
-11: X=0.50000000 Y=0.75000000 Z=0.12500000
-11: X=0.75000000 Y=0.50000000 Z=0.87500000
-11: X=0.50000000 Y=0.25000000 Z=0.12500000
C 4 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0-1 0 0.00000000
1 0 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 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
8
.struct_changed file:
test11-afm
P 11 15_P
RELA
12.000000 12.000000 20.000000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ni1 NPT= 781 R0=0.00005000 RMT= 2.0600 Z: 28.00000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Si1 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.00000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-3: X=0.50000000 Y=0.00000000 Z=0.00000000
Si2 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.75000000 Y=0.75000000 Z=0.50000000
MULT= 2 ISPLIT= 8
-4: X=0.25000000 Y=0.25000000 Z=0.50000000
Si3 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.75000000 Y=0.75000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Si4 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.00000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Ni2 NPT= 781 R0=0.00005000 RMT= 2.0600 Z: 28.00000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 8 ISPLIT= 8
-7: X=0.25000000 Y=0.75000000 Z=0.75000000
-7: X=0.75000000 Y=0.25000000 Z=0.25000000
-7: X=0.75000000 Y=0.75000000 Z=0.25000000
-7: X=0.25000000 Y=0.25000000 Z=0.75000000
-7: X=0.75000000 Y=0.25000000 Z=0.75000000
-7: X=0.25000000 Y=0.75000000 Z=0.25000000
-7: X=0.75000000 Y=0.75000000 Z=0.75000000
Si5 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.25000000 Y=0.00000000 Z=0.37500000
MULT= 4 ISPLIT= 8
-8: X=0.00000000 Y=0.75000000 Z=0.62500000
-8: X=0.75000000 Y=0.00000000 Z=0.37500000
-8: X=0.00000000 Y=0.25000000 Z=0.62500000
C 1 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -9: X=0.25000000 Y=0.00000000 Z=0.87500000
MULT= 4 ISPLIT= 8
-9: X=0.00000000 Y=0.75000000 Z=0.12500000
-9: X=0.75000000 Y=0.00000000 Z=0.87500000
-9: X=0.00000000 Y=0.25000000 Z=0.12500000
C 2 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -10: X=0.00000000 Y=0.75000000 Z=0.37500000
MULT= 4 ISPLIT= 8
-10: X=0.25000000 Y=0.00000000 Z=0.62500000
-10: X=0.50000000 Y=0.75000000 Z=0.37500000
-10: X=0.25000000 Y=0.50000000 Z=0.62500000
C 3 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -11: X=0.50000000 Y=0.25000000 Z=0.87500000
MULT= 4 ISPLIT= 8
-11: X=0.75000000 Y=0.50000000 Z=0.12500000
-11: X=0.00000000 Y=0.25000000 Z=0.87500000
-11: X=0.75000000 Y=0.00000000 Z=0.12500000
C 4 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0-1 0 0.00000000
1 0 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 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
8
..struct_supergroup
test11-afm
B LATTICE,NONEQUIV.ATOMS: 6119_I-4m2
MODE OF CALC=RELA unit=bohr
12.000000 12.000000 20.000000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ni1 NPT= 781 R0=0.00005000 RMT= 2.0600 Z: 28.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Si1 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-3: X=0.50000000 Y=0.00000000 Z=0.00000000
Si2 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.25000000 Y=0.25000000 Z=0.75000000
MULT= 4 ISPLIT= 8
-4: X=0.25000000 Y=0.75000000 Z=0.25000000
-4: X=0.75000000 Y=0.75000000 Z=0.75000000
-4: X=0.75000000 Y=0.25000000 Z=0.25000000
Si3 NPT= 781 R0=0.00010000 RMT= 1.9400 Z: 14.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -5: X=0.25000000 Y=0.50000000 Z=0.87500000
MULT= 4 ISPLIT= 8
-5: X=0.50000000 Y=0.75000000 Z=0.12500000
-5: X=0.75000000 Y=0.50000000 Z=0.87500000
-5: X=0.50000000 Y=0.25000000 Z=0.12500000
C 1 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -6: X=0.25000000 Y=0.50000000 Z=0.37500000
MULT= 4 ISPLIT= 8
-6: X=0.50000000 Y=0.75000000 Z=0.62500000
-6: X=0.75000000 Y=0.50000000 Z=0.37500000
-6: X=0.50000000 Y=0.25000000 Z=0.62500000
C 2 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 6.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0-1 0 0.00000000
1 0 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 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
8
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