<p dir="ltr">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? </p>
<div class="gmail_quote">On Apr 23, 2014 11:35 AM, <<a href="mailto:foyevtsova@th.physik.uni-frankfurt.de">foyevtsova@th.physik.uni-frankfurt.de</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Laurence, Peter and Gerhard,<br>
<br>
thanks for your comments. Some answers:<br>
<br>
1) I am using version 13.1. Still, min_lapw has changed the space group<br>
number from 14 to 4, which I only noticed after Gerhard had pointed this<br>
out. The regular scf cycle was done with the correct space group in<br>
.struct and produced "X-FORCE for atom 1 is not zero as required by<br>
symmetry".<br>
<br>
2) I've never touched .in2.<br>
<br>
3) If possible, I'd like to keep this space group or, at least, the unit<br>
cell dimensions for further analysis.<br>
<br>
So, can I conclude that it is not possible to optimize the position of the<br>
first atom using this space group/unit cell dimensions because of not<br>
accepting the space group suggested by sgroup? Perhaps, I should try<br>
reducing the symmetry to P1...<br>
<br>
Bests,<br>
Kateryna<br>
<br>
> Possible reasons: bug in some older version and/or a mistake made in one<br>
> of the input files caused by a "handbook not read error".<br>
><br>
> Note: only the Bi atoms (atoms 2 and 3, but not 1, 4, 5, 6) are in<br>
> positions without free parameters<br>
> where the forces have to be zero by symmetry.<br>
> Seems that in your calculation the struct file is completely wrong<br>
> interpreted somewhere.<br>
><br>
> I used the structure file with Wien2k Version 11.1 and 13.1 and min_lapw<br>
> as well as MSR1a (13.1 only)<br>
> no problems or warnings appeared.<br>
> However, the struct file seems to be created by a min_lapw version older<br>
> then 13.1 (see remark on 11.1 below)<br>
> in line 2 of your struct the space group is 4_P21/n and has the wrong<br>
> space group number it should be 14 ! (bug in older versions up to ??)<br>
><br>
> I used batch initialisation (energy separation -8.5 and rkmax = 5.0,<br>
> kpoints 10, the latter 2 just to be fast)<br>
> and ignored the warning that the space group may be P21/c instead of P21/n<br>
> (Note: if accepting the change of sgroup it was also running without<br>
> problems in 13.1 with MSR1a).<br>
> I also guess it might be better to use smaller spheres (use the struct<br>
> generator to do that)<br>
><br>
> Remark on changes made by some subroutines in the first 3 lines of the<br>
> structure files<br>
> The original header is (first 3 lines of case.struct)<br>
> Title<br>
> P LATTICE,NONEQUIV.ATOMS: 614_P21/n<br>
> MODE OF CALC=RELA unit=ang<br>
><br>
> in 11.1 min_lapw changes the 2nd lin to<br>
> P 6 4_P21/n<br>
> that is interpreted by the structure generator as<br>
> P LATTICE,NONEQUIV.ATOMS: 64_P21<br>
> what is a different space group<br>
><br>
><br>
> in 13.1 min_lapw changes the first 4 lines to<br>
> Title<br>
> P 614_P21/n<br>
> RELA<br>
> 11.160207 11.599001 16.096181 90.000000 90.000000 90.000000<br>
><br>
> and MSR1a the second line to<br>
> P 6 14 P21/n<br>
> interesting to note in case.struct_sgroup there is a space between<br>
> the number of atoms and the number of the space group<br>
> P LATTICE,NONEQUIV.ATOMS: 6 14 P21/n<br>
> this line is read correctly by the structure generator<br>
><br>
> would be favourable if it was always like that, because two atoms in spgr<br>
> twentyfive result in 225<br>
> and similar, this confuses always when having a quick look.<br>
> I also wonder wether 2220 may be interpreted as 2 atoms in I-43d or as 22<br>
> atoms in C2221 (I did not check it) ?<br>
><br>
> Actually I do not really know why any sub-programm with exception of<br>
> sgroup (only needs a change of the 2nd line of the first 3<br>
> but why does it change unit=ang to unit=bohr, this is not a symmetry<br>
> operation ;-)<br>
> should change the header of the struct files ? Seems to be historically<br>
> based.<br>
><br>
> Ciao<br>
> Gerhard<br>
><br>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
> "I think the problem, to be quite honest with you,<br>
> is that you have never actually known what the question is."<br>
><br>
> ====================================<br>
> Dr. Gerhard H. Fecher<br>
> Institut of Inorganic and Analytical Chemistry<br>
> Johannes Gutenberg - University<br>
> 55099 Mainz<br>
> ________________________________________<br>
> Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]" im Auftrag von<br>
> "<a href="mailto:foyevtsova@th.physik.uni-frankfurt.de">foyevtsova@th.physik.uni-frankfurt.de</a><br>
> [<a href="mailto:foyevtsova@th.physik.uni-frankfurt.de">foyevtsova@th.physik.uni-frankfurt.de</a>]<br>
> Gesendet: Mittwoch, 23. April 2014 01:43<br>
> An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
> Betreff: [Wien] "X-FORCE for atom 1 is not zero as required by symmetry"<br>
><br>
> Hi,<br>
><br>
> I want to calculate forces and eventually optimize internal parameters for<br>
> SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the<br>
> struct file:<br>
><br>
> str<br>
> P 6 4_P21/n<br>
> RELA<br>
> 11.160207 11.599001 16.096181 90.000000 90.000000 90.000000<br>
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000<br>
> MULT= 4 ISPLIT= 2<br>
> -1: X=0.00000000 Y=0.00000000 Z=0.75000000<br>
> -1: X=0.50000000 Y=0.50000000 Z=0.25000000<br>
> -1: X=0.50000000 Y=0.50000000 Z=0.75000000<br>
> Sr NPT= 781 R0=0.00001000 RMT= 2.3500 Z: 38.00000<br>
> 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
> MULT= 2 ISPLIT= 8<br>
> -2: X=0.00000000 Y=0.50000000 Z=0.50000000<br>
> Bi NPT= 781 R0=0.00000500 RMT= 2.0500 Z: 83.00000<br>
> 0.7071068 0.7071068 0.0000000<br>
> -0.7071068 0.7071068 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000<br>
> MULT= 2 ISPLIT= 8<br>
> -3: X=0.00000000 Y=0.50000000 Z=0.00000000<br>
> Bi NPT= 781 R0=0.00000500 RMT= 2.0500 Z: 83.00000<br>
> 0.7071068 0.7071068 0.0000000<br>
> -0.7071068 0.7071068 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -4: X=0.09988080 Y=0.48071300 Z=0.23264600<br>
> MULT= 4 ISPLIT= 8<br>
> -4: X=0.90011920 Y=0.51928700 Z=0.76735400<br>
> -4: X=0.40011920 Y=0.98071300 Z=0.26735400<br>
> -4: X=0.59988080 Y=0.01928700 Z=0.73264600<br>
> O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.00000<br>
> 0.7071068 0.7071068 0.0000000<br>
> -0.7071068 0.7071068 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -5: X=0.71614580 Y=0.31476100 Z=0.05060980<br>
> MULT= 4 ISPLIT= 8<br>
> -5: X=0.28385420 Y=0.68523900 Z=0.94939020<br>
> -5: X=0.78385420 Y=0.81476100 Z=0.44939020<br>
> -5: X=0.21614580 Y=0.18523900 Z=0.55060980<br>
> O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.00000<br>
> 0.0000000-0.7071068 0.7071068<br>
> 0.0000000 0.7071068 0.7071068<br>
> -1.0000000 0.0000000 0.0000000<br>
> ATOM -6: X=0.18004640 Y=0.21865880 Z=0.95072900<br>
> MULT= 4 ISPLIT= 8<br>
> -6: X=0.81995360 Y=0.78134120 Z=0.04927100<br>
> -6: X=0.31995360 Y=0.71865880 Z=0.54927100<br>
> -6: X=0.68004640 Y=0.28134120 Z=0.45072900<br>
> O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.00000<br>
> 0.0000000 0.7071068-0.7071068<br>
> 0.0000000 0.7071068 0.7071068<br>
> 1.0000000 0.0000000 0.0000000<br>
> 4 NUMBER OF SYMMETRY OPERATIONS<br>
> -1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 1<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 2<br>
> -1 0 0 0.50000000<br>
> 0 1 0 0.50000000<br>
> 0 0-1 0.50000000<br>
> 3<br>
> 1 0 0 0.50000000<br>
> 0-1 0 0.50000000<br>
> 0 0 1 0.50000000<br>
> 4<br>
><br>
> After 'run_lapw -f 1' I get the following information in the .scf:<br>
><br>
> :WARN : X-FORCE for atom 1 is not zero as required by symmetry:<br>
> 28.2338<br>
> :WARN : Y-FORCE for atom 1 is not zero as required by symmetry:<br>
> -113.3722<br>
> :WARN : Z-FORCE for atom 1 is not zero as required by symmetry:<br>
> 11.9520<br>
> :WARN : X-FORCE for atom 4 is not zero as required by symmetry:<br>
> -35.0616<br>
> :WARN : Y-FORCE for atom 4 is not zero as required by symmetry:<br>
> -7.5757<br>
> :WARN : X-FORCE for atom 5 is not zero as required by symmetry:<br>
> 30.2203<br>
> :WARN : Y-FORCE for atom 5 is not zero as required by symmetry:<br>
> -25.6543<br>
> :WARN : X-FORCE for atom 6 is not zero as required by symmetry:<br>
> 30.6085<br>
> :WARN : Y-FORCE for atom 6 is not zero as required by symmetry:<br>
> 34.8658<br>
><br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -199762.69661481<br>
><br>
> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz<br>
> with/without FOR in case.in2<br>
> :FOR001: 1.ATOM 117.444686 0.000000 0.000000<br>
> 0.000000 total forces<br>
> :FOR002: 2.ATOM 0.000000 0.000000 0.000000<br>
> 0.000000 total forces<br>
> :FOR003: 3.ATOM 0.000000 0.000000 0.000000<br>
> 0.000000 total forces<br>
> :FOR004: 4.ATOM 54.932586 0.000000 0.000000<br>
> 41.603856 total forces<br>
> :FOR005: 5.ATOM 58.546663 0.000000 0.000000<br>
> -43.084779 total forces<br>
> :FOR006: 6.ATOM 61.573155 0.000000 0.000000<br>
> -40.481491 total forces<br>
> TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:<br>
> :FCA001: 1.ATOM 0.000000 0.000000<br>
> 0.000000 total forces<br>
> :FCA002: 2.ATOM 0.000000 0.000000<br>
> 0.000000 total forces<br>
> :FCA003: 3.ATOM 0.000000 0.000000<br>
> 0.000000 total forces<br>
> :FCA004: 4.ATOM 0.000000 0.000000<br>
> 41.603856 total forces<br>
> :FCA005: 5.ATOM -30.465539 -30.465539<br>
> 0.000000 total forces<br>
> :FCA006: 6.ATOM 28.624737 -28.624737<br>
> 0.000000 total forces<br>
> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:<br>
> :FGL001: 1.ATOM 0.000000000 0.000000000<br>
> 0.000000000 total forces<br>
> :FGL002: 2.ATOM 0.000000000 0.000000000<br>
> 0.000000000 total forces<br>
> :FGL003: 3.ATOM 0.000000000 0.000000000<br>
> 0.000000000 total forces<br>
> :FGL004: 4.ATOM 0.000000000 0.000000000<br>
> 41.603856263 total forces<br>
> :FGL005: 5.ATOM -30.465539468 -30.465539468<br>
> 0.000000000 total forces<br>
> :FGL006: 6.ATOM 28.624736882 -28.624736882<br>
> 0.000000000 total forces<br>
><br>
> For the total force, atom 1, |F|=117 whereas Fx, Fy, Fz are zeros. I need<br>
> now to optimize the x, y and z for this atom 1 but, apparently, wien2k is<br>
> using Fx, Fy, Fz as a reference and would stop immediately since these are<br>
> nominally zero.<br>
><br>
> Please, advise me on how to do optimization for atom 1 in this case.<br>
><br>
> Thanks,<br>
> Kateryna Foyevtsova<br>
><br>
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</blockquote></div>