GGA functional and "nlo" calculations

roginovicci · Post by **roginovicci** » Thu Mar 24, 2011 9:19 am

I'm trying to study static non-linear properties on Hg2Cl2 crystals. I'm using GGA psevdopotential with ixc = 11 (GGA, Perdew-Burke-Ernzerhof GGA functional) set in input file. The abinit fails to start complying on error using ixc=11. It seems it is forbidden to use prepanl=1 with isc=11 and opdriver=5 is not allowed too. Is it possible to run "nlo" calculations with GGA pseudopotentials?

Boris · Post by **Boris** » Thu Mar 24, 2011 3:54 pm

Hi

What is your value of iscf?

Boris

roginovicci · Post by **roginovicci** » Thu Mar 24, 2011 10:24 pm

Thank you for reply, Boris! Answering on your question I may say I use pulay mixing of the potential iscf=7.

I found thread in this forum viewtopic.php?f=10&t=935
They say it is not possibly to perform "nlo" with GGA. Is this the case?

Boris · Post by **Boris** » Thu Mar 24, 2011 10:27 pm

Hi

I was just checking if you were using the PAW method rather than the PP approach. Seems that you don't.

Then it is very likely that it is not possible to do that with GGA functionals.

Boris

jzwanzig · Post by **jzwanzig** » Wed Mar 30, 2011 3:14 pm

Hi,
according to the code (chkinp.F90), the following values of ixc are the only ones allowed for prepanl:

0, 3, 7, 8.

They are described in the input variables documentation; 0 means no XC; 3 and 7 are two parameterizations of LDA; and 8 is the exchange only part of 7.

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GGA functional and "nlo" calculations

GGA functional and "nlo" calculations

Re: GGA functional and "nlo" calculations

Re: GGA functional and "nlo" calculations

Re: GGA functional and "nlo" calculations

Re: GGA functional and "nlo" calculations