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
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rudra-b
SC in static calculation
Last edited by rudra-b on Wed Aug 15, 2007 4:01 pm, edited 1 time in total.
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admin
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SC in static calculation
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
Last edited by admin on Thu Aug 16, 2007 9:42 am, edited 1 time in total.
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rudra-b
SC in static calculation
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.
Last edited by rudra-b on Fri Aug 17, 2007 6:34 am, edited 1 time in total.
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admin
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SC in static calculation
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
Last edited by admin on Fri Aug 17, 2007 9:51 am, edited 1 time in total.