[Wien] Error in det_lat_NSM()
Aaron
nkleof at gmail.com
Tue Jun 30 10:10:45 CEST 2009
Dear wien2k developers and users:
I encounter an error in initial calculation in wien2k, and information
of the error can be found no where. So I post it here and hope someone give
me a hint.
The error occured at the stage of "x sgroup", and the error report is:
*******************************************************************************
Error in det_lat_NSM(): the main conditions not satisfied.
Try to change TOL parameter defined in type_sg.h,
or it may be a bug in the program :-(
Error in det_lat_NSM(): the main conditions not satisfied.
Try to change TOL parameter defined in type_sg.h,
or it may be a bug in the program :-(
diff: regular_scf.outputsgroup: No such file or directory
diff: regular_scf.outputsgroup1: No such file or directory
Error in det_lat_NSM(): the main conditions not satisfied.
Try to change TOL parameter defined in type_sg.h,
or it may be a bug in the program :-(
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/opt/wien2k/sgroup -wi regular_scf.struct -wo
regular_scf.struct_sgroup -set-TOL=0.00001 failed
*******************************************************************************
The structure file used to initial calculation is listed below:
blebleble
P LATTICE,NONEQUIV.ATOMS: 141_P1
MODE OF CALC=RELA unit=bohr
10.773467 10.772909 10.773317 59.998709 60.000422 59.996901
ATOM -1: X=0.00001330 Y=0.99997172 Z=0.00001722
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9300 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.24999315 Y=0.25001444 Z=0.24999365
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9300 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.62499893 Y=0.62500088 Z=0.62499862
MULT= 1 ISPLIT= 8
Fe NPT= 781 R0=0.00005000 RMT= 1.9000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.12500033 Y=0.62500116 Z=0.62499877
MULT= 1 ISPLIT= 8
Fe NPT= 781 R0=0.00005000 RMT= 1.9000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.62499951 Y=0.12500165 Z=0.62499890
MULT= 1 ISPLIT= 8
Fe NPT= 781 R0=0.00005000 RMT= 1.9000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.62499916 Y=0.62500105 Z=0.12500010
MULT= 1 ISPLIT= 8
Fe NPT= 781 R0=0.00005000 RMT= 1.9000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.38888188 Y=0.38887738 Z=0.38886774
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.83337192 Y=0.38886513 Z=0.38888455
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.38886698 Y=0.83337212 Z=0.38888493
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.38888595 Y=0.38888352 Z=0.83336500
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.86111670 Y=0.86112432 Z=0.86113029
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.41662886 Y=0.86113630 Z=0.86111302
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.86113100 Y=0.41663253 Z=0.86111241
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.86111233 Y=0.86111780 Z=0.41663481
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
Thanks in advance.
Yours sincerely,
Aaron
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