[Wien] Questions on using meta-GGA

[Peter Blaha]

Yes, you have to initialize using PBE and even start out the scf-cycle with
PBE. Once you have the case.inm_vresp file, the required orbital densities
will be calculated and only AFTER that, you can switch to TPSS.
(Do not forget to set a larger IFFTfactor.

yuning wu schrieb:
> Dear all,
> 
> Recently I am trying to do a calculation using meta-GGA. One questions 
> stop me from moving on:
> 
> In init_lapw/lstart step, the program does not succeed in giving 
> starting charge density with xc_type=27 (TPSS). The error message is 
> "NSTOP= 362  FOR THE ORBITAL  3D*" for Fe atoms in the unit cell. By 
> following userguid, I tried many different atomic configuration of Fe, 
> but no good. Does anybody have good recommendation atomic configuration 
> of Fe for TPSS initial charge density? Here I need a -nm calculation.
> 
> I am also thinking if I can use initial charge density generated from 
> other xc_type (say, PBE) and do TPSS later. Is that OK if I cannot got 
> TPSS go through?
> 
> Thanks in advance.
> 
> Cheers,
> Yuning Wu
> Graduate student
> Department of Physics and the Quantum Theory Project
> Gainesville, FL 32611
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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