[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 01:43:56 CEST 2014
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
More information about the Wien
mailing list