<pre>Dear Xavier and Wien2k users:<br><br>Thanks for your reply!<br>I did the calculation without AFM option. First I ran the SCF without SO. everything is ok. Then I ran SCF with SO and I got error message like the following, what is the problem?<br>
Why AFM cannot support the SO?<br>I want to do mbj+SO calculation for AFM NiO. Shall I give up AFM option and just finished at spin-polarized calculation. For mbj calculation with AFM option I use the converge criteria<br>
Energy 0.0001Ry and Charge 0.0001e. 100 k-points are used. At about 80th iteration the Charge is converged and Energy is not. If one does more iterations Energy will be a minus value<br>. In this case what shall I do? Lower the converge criteria or just ignore the unconverge message.<br>
<br>Thanks!<br>best regards <br><br><br>ERROR MESSAGE:<br>> stop error<br>0804B021 Unknown Unknown Unknown
libc.so.6 411A4BD6 Unknown Unknown Unknown
lapwso 0804B114 Unknown Unknown Unknown
lapwso 08065DBC MAIN__ 117 lapwso.f
lapwso 08060A21 init_ 74 init.f
lapwso 080A05A3 Unknown Unknown Unknown
lapwso 080A2631 Unknown Unknown Unknown
lapwso 08088EB1 Unknown Unknown Unknown
lapwso 08089646 Unknown Unknown Unknown
lapwso 080B7661 Unknown Unknown Unknown
lapwso 080FB8F5 Unknown Unknown Unknown
lapwso 080FCB79 Unknown Unknown Unknown
Image PC Routine Line Source
forrtl: severe (64): input conversion error, unit 5, file /home/lapw/NiO-test1/NiO-test1.inso
LAPW1 END
LAPW1 END
LAPW0 END
hup: Command not found.<br><br><br><br>*.inso:<br>WFFIL<br> 4 1 0 llmax,ipr,kpot <br> -10.0000 1.50000 emin,emax (output energy window)<br> 0. 0. 1. direction of magnetization (lattice vectors)<br>
NX number of atoms for which RLO is added<br> NX1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times<br> 0 0 0 0 0 number of atoms for which SO is switch off; atomslapwso
<br></pre>