[Wien] "X-FORCE for atom 1 is not zero as required by symmetry"
foyevtsova at th.physik.uni-frankfurt.de
foyevtsova at th.physik.uni-frankfurt.de
Wed Apr 23 19:35:34 CEST 2014
Dear Laurence, Peter and Gerhard,
thanks for your comments. Some answers:
1) I am using version 13.1. Still, min_lapw has changed the space group
number from 14 to 4, which I only noticed after Gerhard had pointed this
out. The regular scf cycle was done with the correct space group in
.struct and produced "X-FORCE for atom 1 is not zero as required by
symmetry".
2) I've never touched .in2.
3) If possible, I'd like to keep this space group or, at least, the unit
cell dimensions for further analysis.
So, can I conclude that it is not possible to optimize the position of the
first atom using this space group/unit cell dimensions because of not
accepting the space group suggested by sgroup? Perhaps, I should try
reducing the symmetry to P1...
Bests,
Kateryna
> Possible reasons: bug in some older version and/or a mistake made in one
> of the input files caused by a "handbook not read error".
>
> Note: only the Bi atoms (atoms 2 and 3, but not 1, 4, 5, 6) are in
> positions without free parameters
> where the forces have to be zero by symmetry.
> Seems that in your calculation the struct file is completely wrong
> interpreted somewhere.
>
> I used the structure file with Wien2k Version 11.1 and 13.1 and min_lapw
> as well as MSR1a (13.1 only)
> no problems or warnings appeared.
> However, the struct file seems to be created by a min_lapw version older
> then 13.1 (see remark on 11.1 below)
> in line 2 of your struct the space group is 4_P21/n and has the wrong
> space group number it should be 14 ! (bug in older versions up to ??)
>
> I used batch initialisation (energy separation -8.5 and rkmax = 5.0,
> kpoints 10, the latter 2 just to be fast)
> and ignored the warning that the space group may be P21/c instead of P21/n
> (Note: if accepting the change of sgroup it was also running without
> problems in 13.1 with MSR1a).
> I also guess it might be better to use smaller spheres (use the struct
> generator to do that)
>
> Remark on changes made by some subroutines in the first 3 lines of the
> structure files
> The original header is (first 3 lines of case.struct)
> Title
> P LATTICE,NONEQUIV.ATOMS: 614_P21/n
> MODE OF CALC=RELA unit=ang
>
> in 11.1 min_lapw changes the 2nd lin to
> P 6 4_P21/n
> that is interpreted by the structure generator as
> P LATTICE,NONEQUIV.ATOMS: 64_P21
> what is a different space group
>
>
> in 13.1 min_lapw changes the first 4 lines to
> Title
> P 614_P21/n
> RELA
> 11.160207 11.599001 16.096181 90.000000 90.000000 90.000000
>
> and MSR1a the second line to
> P 6 14 P21/n
> interesting to note in case.struct_sgroup there is a space between
> the number of atoms and the number of the space group
> P LATTICE,NONEQUIV.ATOMS: 6 14 P21/n
> this line is read correctly by the structure generator
>
> would be favourable if it was always like that, because two atoms in spgr
> twentyfive result in 225
> and similar, this confuses always when having a quick look.
> I also wonder wether 2220 may be interpreted as 2 atoms in I-43d or as 22
> atoms in C2221 (I did not check it) ?
>
> Actually I do not really know why any sub-programm with exception of
> sgroup (only needs a change of the 2nd line of the first 3
> but why does it change unit=ang to unit=bohr, this is not a symmetry
> operation ;-)
> should change the header of the struct files ? Seems to be historically
> based.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von
> "foyevtsova at th.physik.uni-frankfurt.de
> [foyevtsova at th.physik.uni-frankfurt.de]
> Gesendet: Mittwoch, 23. April 2014 01:43
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: [Wien] "X-FORCE for atom 1 is not zero as required by symmetry"
>
> 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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