[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 20:00:09 CEST 2014
Dear Gavin,
you are probably right about the wien2k preferences.
Originally, the struct file has this: 14_P21/n, which is changed to
4_P21/n during minimization.
I did not have any problems with these settings when just running a single
scf (no structural optimization).
Thanks,
Kateryna
> Wien2k is probably not designed to use P21/n but uses P21/c. Struct file
> before change from 14 to 4 is for P21/n, P21/c, or both?
> On Apr 23, 2014 11:35 AM, <foyevtsova at th.physik.uni-frankfurt.de> wrote:
>
>> 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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>>
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