Dear Wien2k users, I am facing a problem during initialization for spin-orbit calculation. The problem is occuring due to symmetry of the compound. When I did initso_lapw for initialization to do spin orbit calculation I it is generating new structure but with error:<br>
<br><br clear="all">Do you want to use the new structure for SO calculations ? (y/N)y<br><br> We run KGEN to generate a new kmesh for the SO calculation:<br>forrtl: severe (24): end-of-file during read, unit 20, file /home/santu/ACSO/GGA+SO/110/SCSO/SCSO.struct<br>
Image PC Routine Line Source <br>kgen 000000000045A997 Unknown Unknown Unknown<br>kgen 0000000000458D5E Unknown Unknown Unknown<br>
kgen 000000000044D798 Unknown Unknown Unknown<br>kgen 000000000042F4B7 Unknown Unknown Unknown<br>kgen 000000000042F120 Unknown Unknown Unknown<br>
kgen 00000000004193F3 Unknown Unknown Unknown<br>kgen 000000000040375D Unknown Unknown Unknown<br>kgen 0000000000402E2A Unknown Unknown Unknown<br>
libc.so.6 0000003C31E1D8B4 Unknown Unknown Unknown<br>kgen 0000000000402D6A Unknown Unknown Unknown<br>0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>error: command /home/santu/bin/kgen kgen.def failed<br>
<br><br>And then in case.struct_so file few of the atoms are completely missing. I have a monoclinic strucutre (P_21/n) with 6 class of atoms(double Perovskite A2BB'O6). As you can see with this error new structure is generated with P2 symmetry showing 6 classes but A and O atoms are not present in the generated case.struct_so file. <br>
<br>I have done before the spin-orbit calculation. But this type of error never appeared. Could any one please tell me what is the actual reason behind it. Thanks in advance.<br><br><br><br>Santu Baidya<br>SRF,<br>Material Science Department,<br>
SNBNCBS,<br>Kolkata-700098<br>-- <br><b>"The happiest people do not always have the best of
all,</b>
<b> they simply appreciate what they find on
their way!!!" SANTU<br></b><br>