[Wien] Fwd: Ghostband error in lapw2
Biswajit Mandal
biswajit.mandal095 at gmail.com
Tue Feb 4 12:16:16 CET 2020
Dear Wien2k user,
I have started volume optimization of Na0.5FeSnO4 compound. The struct file
for the same is as follows:
Na0.5FS_VASP_VOPT
P LATTICE,NONEQUIV.ATOMS: 26
MODE OF CALC=RELA unit=bohr
17.844818 5.954747 21.085543 90.000000 90.000000 90.000000
ATOM -1: X=0.22149951 Y=0.25000000 Z=0.84927462
MULT= 1 ISPLIT= 8
Na1 NPT= 781 R0=0.00010000 RMT= 2.1300 Z: 11.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.77850183 Y=0.75000002 Z=0.15072562
MULT= 1 ISPLIT= 8
Na2 NPT= 781 R0=0.00010000 RMT= 2.1300 Z: 11.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.05394913 Y=0.25000000 Z=0.61101998
MULT= 1 ISPLIT= 8
Fe3 NPT= 781 R0=0.00005000 RMT= 1.9100 Z: 26.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -4: X=0.94604672 Y=0.75000002 Z=0.38898115
MULT= 1 ISPLIT= 8
Fe4 NPT= 781 R0=0.00005000 RMT= 1.9100 Z: 26.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -5: X=0.42855528 Y=0.75000002 Z=0.11452696
MULT= 1 ISPLIT= 8
Sn5 NPT= 781 R0=0.00001000 RMT= 1.9000 Z: 50.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -6: X=0.57145000 Y=0.25000000 Z=0.88546750
MULT= 1 ISPLIT= 8
Sn6 NPT= 781 R0=0.00001000 RMT= 1.9000 Z: 50.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -7: X=0.06494895 Y=0.25000000 Z=0.10413622
MULT= 1 ISPLIT= 8
Fe7 NPT= 781 R0=0.00005000 RMT= 1.9100 Z: 26.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -8: X=0.93505100 Y=0.75000002 Z=0.89586563
MULT= 1 ISPLIT= 8
Fe8 NPT= 781 R0=0.00005000 RMT= 1.9100 Z: 26.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -9: X=0.40597587 Y=0.75000002 Z=0.60361527
MULT= 1 ISPLIT= 8
Sn9 NPT= 781 R0=0.00001000 RMT= 1.9000 Z: 50.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -10: X=0.59403854 Y=0.25000000 Z=0.39638711
MULT= 1 ISPLIT= 8
Sn10 NPT= 781 R0=0.00001000 RMT= 1.9000 Z: 50.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -11: X=0.29842410 Y=0.25000000 Z=0.16036624
MULT= 1 ISPLIT= 8
O 11 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -12: X=0.70157304 Y=0.75000002 Z=0.83963583
MULT= 1 ISPLIT= 8
O 12 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -13: X=0.20307962 Y=0.75000002 Z=0.65544541
MULT= 1 ISPLIT= 8
O 13 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -14: X=0.79691860 Y=0.25000000 Z=0.34455469
MULT= 1 ISPLIT= 8
O 14 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -15: X=0.38605825 Y=0.25000000 Z=0.47610866
MULT= 1 ISPLIT= 8
O 15 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -16: X=0.61393749 Y=0.75000002 Z=0.52388959
MULT= 1 ISPLIT= 8
O 16 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -17: X=0.11820437 Y=0.75000002 Z=0.98832498
MULT= 1 ISPLIT= 8
O 17 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -18: X=0.88180117 Y=0.25000000 Z=0.01167800
MULT= 1 ISPLIT= 8
O 18 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -19: X=0.47387826 Y=0.25000000 Z=0.71473058
MULT= 1 ISPLIT= 8
O 19 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -20: X=0.52611625 Y=0.75000002 Z=0.28526730
MULT= 1 ISPLIT= 8
O 20 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -21: X=0.02286460 Y=0.75000002 Z=0.21586258
MULT= 1 ISPLIT= 8
O 21 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -22: X=0.97714117 Y=0.25000000 Z=0.78413951
MULT= 1 ISPLIT= 8
O 22 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -23: X=0.07597286 Y=0.25000000 Z=0.42970817
MULT= 1 ISPLIT= 8
O 23 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -24: X=0.92402995 Y=0.75000002 Z=0.57029291
MULT= 1 ISPLIT= 8
O 24 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -25: X=0.42336779 Y=0.75000002 Z=0.92482763
MULT= 1 ISPLIT= 8
O 25 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -26: X=0.57662857 Y=0.25000000 Z=0.07517268
MULT= 1 ISPLIT= 8
O 26 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
2 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 0.50000000
0 0 1 0.00000000
2
I have encountered an error "'l2main' - QTL-B.GT.15., Ghostbands, check scf
files" during my first cycle.
Kindly help me to resolve this issue. Thanks in advance.
With regards
Yours Sincerely
------------------------
Biswajit Mandal
PhD Research Scholar
Department of Physics
IIT Patna
Bihta, Patna-801103
INDIA
--
Yours Sincerely
------------------------
Biswajit Mandal
PhD Research Scholar
Department of Physics
IIT Patna
Bihta, Patna-801103
INDIA
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