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