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SC in static calculation
Posted: Wed Aug 15, 2007 4:01 pm
by rudra-b
after getting SC and quenching my working system, when i am doing some static calculation(IBRION=-1), its not SC anymore, i.e. its running through its full NELM .
I dont know if there is some problem or its ok. can anyone pl. help?
SC in static calculation
Posted: Thu Aug 16, 2007 9:42 am
by admin
please check whether WAVECAR was read successfully: this is only done if all calculation parameters match (k-point set, basis set, number of bands), ISTART is set properly, and WAVECAR is provided to be read. In all other cases, an electronic scf calculation is done
SC in static calculation
Posted: Fri Aug 17, 2007 6:34 am
by rudra-b
these are all same, only i cahnge ICHARG from 0 to 2 in this case. What i have seen is if i keep ICHARG unchanged, then it is all well.
SC in static calculation
Posted: Fri Aug 17, 2007 9:51 am
by admin
please set ICHARG=11 or 12, (depending on whether you continue from a converged CHGCAR file or from super-imposed atomic charges), indicating that a non-sc step is to be done. Otherwise, the charge will be updated (by doing a full sc-electronic step), even if WAVECAR has been read successfully