Dear all:<br><br>I try to calculate AFMII-type NiO with mBJ potetial including SO. However mBJ potential seems to conflict with SO.<br><br>1. After spin-polarized calculation, give up antiferromagnetic calculation and do mBJ calculation. Everything is ok. But when I include the SO case.grr not found are reported. Error message like following:<br>
<br>Error in LAPW0<br> 'LAPW0' - case.grr file not present, which is requred for mBJ<br><br>What is the problem?<br><br>2. Alternately I did SO first after spin-polarized calculation without antiferromagnetic calculation. Then I calculate with mBJ potential. This time at the step: runsp_lapw -NI -i 1 I got error message like following:<br>
<br>runsp_lapw -NI -i 1<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br>
CORE END<br> MIXER END<br> MIXER END<br><br>> energy in SCF NOT CONVERGED<br><br>If one ignore the message and continue calculation in SCF following error message can be found:<br><pre>hup: Command not found.
LAPW0 END
forrtl: severe (64): input conversion error, unit 11, file /home//lapw/NiO-test4/NiO-test4.r2v
Image PC Routine Line Source
lapw0 08153AE9 Unknown Unknown Unknown
lapw0 08152865 Unknown Unknown Unknown
lapw0 0810D621 Unknown Unknown Unknown
lapw0 080DBEE6 Unknown Unknown Unknown
lapw0 080DB751 Unknown Unknown Unknown
lapw0 080F3892 Unknown Unknown Unknown
lapw0 080F121E Unknown Unknown Unknown
lapw0 0807D807 MAIN__ 1662 lapw0.F
lapw0 0804A694 Unknown Unknown Unknown
libc.so.6 411A4BD6 Unknown Unknown Unknown
lapw0 0804A5A1 Unknown Unknown Unknown
> stop error</pre>What is the problem?<br><br>In both calculation 100 k-points are used. <br><br>Thanks!<br><br><br>