<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>