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