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, foyevts...@th.physik.uni-frankfurt.de <foyevts...@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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html