[Wien] "X-FORCE for atom 1 is not zero as required by symmetry"
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Apr 23 08:03:21 CEST 2014
You did not use the "default" initialization in wien2k, but probably a
"funny" mixture of "hand-made" inputs, which are probably not consistent.
i) sgroup would suggest a different cell with a large monoclinic angle.
However, it seems as it is possible to neglect this suggestion.
ii) symmetry produces a struct file WITHOUT your local rotation matrices.
Where did you get those ? But again, since symmetry is so low, you
can select any rot.loc. and this should not be the problem.
But symmetry also produces case.in2 and clearly the first atom HAS forces.
(LM list with l=1). So most likely case.in2 is wrong.
Please, put the number of symmetry operations to ZERO in case.struct
and make a valid initialization in a new directory.
Am 23.04.2014 01:43, schrieb foyevtsova at th.physik.uni-frankfurt.de:
> 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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--
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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