[Wien] changes of struct happen exactly after struct_afm_check Re: errors still exit
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Apr 25 07:28:48 CEST 2007
No, everything is working fine.
I used your struct file (.struct_origin:), init_lapw; x afminput (with
translation (0.5,0.5,0.5)) and cp case.inclmcopy_st case.inclmcopy
(DON'T FORGET THIS !"!)
x struct_afm_check (which is automatically executed in runafm) does
not report any problem. Its case.outputstruct_afm_check file contains
only lines:
1 case: atom 1 interchanged with 6
2 case: atom 2 interchanged with 5
3 case: atom 3 interchanged with 4
4 case: atom 7 interchanged with 7
5 case: atom 8 interchanged with 11
6 case: atom 9 interchanged with 10
and nothing is changed in the struct file.
It will try to change the struct file only, when your inclmcopy file is
inconsistent with the struct file. check case.outputstruct_afm_check !!
Lei Liu schrieb:
> 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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