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
_______________________________________________ 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