[Pw_forum] error in scf calculation

[Lorenzo Paulatto]

In data 28 settembre 2009 alle ore 14:39:55, yirigui321  
<yirigui321 at 126.com> ha scritto:

>  when I calculate scf,the error "inconsistent DFT read " appear
> how to solve this problem?

Dear yirigui321,
the error message means that you have used pseudopotentials generated with  
different kind of density functionals, e.g. LDA, PBE, B3LYP... In order to  
have a consistent calculation all pseudopotentials must be generated with  
the same functional. The easier solution is to download other  
pseudopotentials from the web page, taking care that the choice functional  
matches.

A few additional notes:
1. this problem has been discussed many times in this mailing list, please  
do a search of the archive:
<http://www.google.cn/search?hl=zh-CN&q=site%3Ademocritos.it+pw_forum+%22inconsistent+DFT+read%22&btnG=Google+%E6%90%9C%E7%B4%A2&aq=f&oq=>

2. please provide you affiliation when writing to this mailing list, we  
like to know who we are dealing with :-)

3. please spend some time reading the documentation, it will save you a  
lot of time in the future; e.g. you issue is described in detail in the  
troubleshooting section:  
<http://www.quantum-espresso.org/wiki/index.php/Troubleshooting_(PWscf)#pw.x_stops_with_.27inconsistent_DFT.27_error>

best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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