[Wien] GMAX and LAPW0 problems

[slegoas at ifi.unicamp.br]

Dear Dr. Blaha,

Thank you very much for your message. I verified the 
scf1/output1/scf2/output2 files and do not exist any
charge in the atomic spheres. The Fermi level is too deep
(-1.7 Ry), however the eigenvalues are calculated OK.

I tried to calculate the same system with RKMAX=3, and
decreasing GMAX=20, 19, ..., 14, and the results were the
same (crashed in lapw0 at the second iteration). These 
calculations were realized in k-parallel mode.

A final test was carried out with RKMAX=3, GMAX=20 and in
serial mode. In this case the calculation was correct !!!

Could you give me any suggestions about how to find the
origin of that problem in k-parallel calculations?


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Subject: Re: [Wien] GMAX and LAPW0 problems
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> I am trying to calculate a polymer system with a supercell with 2C + 2H
> atoms. I am using RMT(C )=1.2 and RTM(H)=0.6. Also, the RKMAX=4 and the
> GMAX=20. In the first iteration the lapw0 work fine because the file
> *.clmsum is OK. However, at the second iteration, lapw0 crash because the

> I check the file *.clmval and verified that all the data is only ZERO:
>    CLM(R) FOR L  0   M= 0
>
>     0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
> 0.000000000000E+00

Aparently the problem is already at the beginning when lapw2 tries to
calculate clmval. Maybe even in lapw1 proper eigenvalues could not be
found.

Set RKMAX=3 (to make it faster) and try again from scratch.
If it happens again, examin the scf1/output1/scf2/output2 files and
any messages in the dayfile.

                                      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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