[Wien] Warning in total Energy

[Torsten Andersen]

Hello,

there are two things wrong here:

1) Your kinetic energy cut-off has been reduced because NMATMAX is too 
small. Increase it in siteconfig_lapw and recompile.

2) Somehow you lost an electron. What did you do to it?

Best regards,
Torsten Andersen.

strutza at bgumail.bgu.ac.il wrote:
>   Hello Marco!
> 
>>I checked case.scf and here is ":WARN" messages, after some iterations I get this WARNINGS:   
>>
>>NUMBER OF K-POINTS: 1
>>:WARN :      WARNING: RKmax reduced due to NMATMAX
>>:GMA  : POTENTIAL AND CHARGE CUT-OFF  14.00 Ry**.5
>>:WARN : RESULT OF INTEGRATION:  674.00000; SHOULD BE:  675.00000
>>        Energy to separate semicore and valencestates:   0.16336
>>
>>And some times I get only:
>>
>>:WARN :      WARNING: RKmax reduced due to NMATMAX
> 
> 
> Regards, Angelica
> 
>>
>>
> 
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/