[QE-users] Help: Charge is wrong error in SCF calculation

[Paolo Giannozzi]

On Tue, Jun 19, 2018 at 6:29 AM, sayan chaudhuri <csayan895 at gmail.com>
wrote:

 I am running the an SCF calculation for an alloy system. But every time
> the calculation is stopping at first iteration with the error message
> from electrons : error #         1
>      charge is wrong
>
> I have tried to run the code with an increased value of *ecutrho* as was
> suggested in a question in forum, but it did not help.
>

such a suggestion  has no basis. If you have set a broadening and a
sufficient number of bands, this error should ever appear.


> The same code is running without problem in my laptop
>

if the same code runs with the same data on a different machine, there is
something work with the  compilation. Note that v.4.3.2 is several years
old and nobody will look into it.

, and also if I change the position of Cr atom it is running without any
> error.
>
> Please help me resolving the issue. I am attaching the input and output
> files.
>
>
> Thanking you in advance,
>
> Sayan Chaudhuri
> Research Scholar
> IIT Indore
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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