[Wien] "X-FORCE for atom 1 is not zero as required by symmetry"
Laurence Marks
L-marks at northwestern.edu
Wed Apr 23 02:29:42 CEST 2014
Many things:
1. It appears that you did not adopt Wien2k's recommendation about
reducing to the primitive cell -- why not?
2. Your RMT's look strange. You probably need to reduce the O a bit
and increase the Bi.
3. Did you use the default case.in2? In a quick check this seems to
have forces for the first atom.
4. Are you using a new or old version?
On Tue, Apr 22, 2014 at 6:43 PM, foyevtsova at th.physik.uni-frankfurt.de
<foyevtsova at th.physik.uni-frankfurt.de> wrote:
> Hi,
>
> I want to calculate forces and eventually optimize internal parameters for
> SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the
> struct file:
>
> str
> P 6 4_P21/n
> RELA
> 11.160207 11.599001 16.096181 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000
> MULT= 4 ISPLIT= 2
> -1: X=0.00000000 Y=0.00000000 Z=0.75000000
> -1: X=0.50000000 Y=0.50000000 Z=0.25000000
> -1: X=0.50000000 Y=0.50000000 Z=0.75000000
> Sr NPT= 781 R0=0.00001000 RMT= 2.3500 Z: 38.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -2: X=0.00000000 Y=0.50000000 Z=0.50000000
> Bi NPT= 781 R0=0.00000500 RMT= 2.0500 Z: 83.00000
> 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=0.50000000
> MULT= 2 ISPLIT= 8
> -3: X=0.00000000 Y=0.50000000 Z=0.00000000
> Bi NPT= 781 R0=0.00000500 RMT= 2.0500 Z: 83.00000
> 0.7071068 0.7071068 0.0000000
> -0.7071068 0.7071068 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.09988080 Y=0.48071300 Z=0.23264600
> MULT= 4 ISPLIT= 8
> -4: X=0.90011920 Y=0.51928700 Z=0.76735400
> -4: X=0.40011920 Y=0.98071300 Z=0.26735400
> -4: X=0.59988080 Y=0.01928700 Z=0.73264600
> O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.00000
> 0.7071068 0.7071068 0.0000000
> -0.7071068 0.7071068 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.71614580 Y=0.31476100 Z=0.05060980
> MULT= 4 ISPLIT= 8
> -5: X=0.28385420 Y=0.68523900 Z=0.94939020
> -5: X=0.78385420 Y=0.81476100 Z=0.44939020
> -5: X=0.21614580 Y=0.18523900 Z=0.55060980
> O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.00000
> 0.0000000-0.7071068 0.7071068
> 0.0000000 0.7071068 0.7071068
> -1.0000000 0.0000000 0.0000000
> ATOM -6: X=0.18004640 Y=0.21865880 Z=0.95072900
> MULT= 4 ISPLIT= 8
> -6: X=0.81995360 Y=0.78134120 Z=0.04927100
> -6: X=0.31995360 Y=0.71865880 Z=0.54927100
> -6: X=0.68004640 Y=0.28134120 Z=0.45072900
> O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.00000
> 0.0000000 0.7071068-0.7071068
> 0.0000000 0.7071068 0.7071068
> 1.0000000 0.0000000 0.0000000
> 4 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
> -1 0 0 0.50000000
> 0 1 0 0.50000000
> 0 0-1 0.50000000
> 3
> 1 0 0 0.50000000
> 0-1 0 0.50000000
> 0 0 1 0.50000000
> 4
>
> After 'run_lapw -f 1' I get the following information in the .scf:
>
> :WARN : X-FORCE for atom 1 is not zero as required by symmetry: 28.2338
> :WARN : Y-FORCE for atom 1 is not zero as required by symmetry: -113.3722
> :WARN : Z-FORCE for atom 1 is not zero as required by symmetry: 11.9520
> :WARN : X-FORCE for atom 4 is not zero as required by symmetry: -35.0616
> :WARN : Y-FORCE for atom 4 is not zero as required by symmetry: -7.5757
> :WARN : X-FORCE for atom 5 is not zero as required by symmetry: 30.2203
> :WARN : Y-FORCE for atom 5 is not zero as required by symmetry: -25.6543
> :WARN : X-FORCE for atom 6 is not zero as required by symmetry: 30.6085
> :WARN : Y-FORCE for atom 6 is not zero as required by symmetry: 34.8658
>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -199762.69661481
>
> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz
> with/without FOR in case.in2
> :FOR001: 1.ATOM 117.444686 0.000000 0.000000
> 0.000000 total forces
> :FOR002: 2.ATOM 0.000000 0.000000 0.000000
> 0.000000 total forces
> :FOR003: 3.ATOM 0.000000 0.000000 0.000000
> 0.000000 total forces
> :FOR004: 4.ATOM 54.932586 0.000000 0.000000
> 41.603856 total forces
> :FOR005: 5.ATOM 58.546663 0.000000 0.000000
> -43.084779 total forces
> :FOR006: 6.ATOM 61.573155 0.000000 0.000000
> -40.481491 total forces
> TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
> :FCA001: 1.ATOM 0.000000 0.000000
> 0.000000 total forces
> :FCA002: 2.ATOM 0.000000 0.000000
> 0.000000 total forces
> :FCA003: 3.ATOM 0.000000 0.000000
> 0.000000 total forces
> :FCA004: 4.ATOM 0.000000 0.000000
> 41.603856 total forces
> :FCA005: 5.ATOM -30.465539 -30.465539
> 0.000000 total forces
> :FCA006: 6.ATOM 28.624737 -28.624737
> 0.000000 total forces
> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 0.000000000 total forces
> :FGL002: 2.ATOM 0.000000000 0.000000000
> 0.000000000 total forces
> :FGL003: 3.ATOM 0.000000000 0.000000000
> 0.000000000 total forces
> :FGL004: 4.ATOM 0.000000000 0.000000000
> 41.603856263 total forces
> :FGL005: 5.ATOM -30.465539468 -30.465539468
> 0.000000000 total forces
> :FGL006: 6.ATOM 28.624736882 -28.624736882
> 0.000000000 total forces
>
> For the total force, atom 1, |F|=117 whereas Fx, Fy, Fz are zeros. I need
> now to optimize the x, y and z for this atom 1 but, apparently, wien2k is
> using Fx, Fy, Fz as a reference and would stop immediately since these are
> nominally zero.
>
> Please, advise me on how to do optimization for atom 1 in this case.
>
> Thanks,
> Kateryna Foyevtsova
>
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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