[Pw_forum] nscf run of GGA+U

[Paolo Giannozzi]

Hard to say. It might depend upon the way the code is run. I run it
serially or  in parallel on a single processor, but maybe there is a
problem with more processors. Or maybe there is no problem in the code
but in the way it is compiled.

Paolo

On Wed, Mar 1, 2017 at 10:13 AM, rezvan molavi <molavi.rezv at gmail.com> wrote:
> Dear paolo
>
> but  this is my nscf out put :
>
> Error in rutine  read-rho-general
> reading ldaU ns
>
> may it be a problem of my computer?
>
> regards
>
> On Wed, Mar 1, 2017 at 12:16 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>>
>> ... and here what you get on output.
>>
>> On Tue, Feb 28, 2017 at 10:28 PM, project way <project.way95 at gmail.com>
>> wrote:
>> > here are scf and nscf codes
>> >
>> > regards
>> >
>> > On Tue, Feb 28, 2017 at 8:25 PM, project way <project.way95 at gmail.com>
>> > wrote:
>> >>
>> >> On 2/28/17, project way <project.way95 at gmail.com> wrote:
>> >> > Hello
>> >> > Dear QE developers and users
>> >> >
>> >> > Im using QE-5.3.0 on ubuntu. I have been running my code using GGA+U
>> >> > and I used the U values of an article.  the scf calculation was done
>> >> > without any problem but just in nscf calculations it seems that nscf
>> >> > program can not read U values and the following error was appeared:
>> >> >
>> >> > Error in routine read_rho_general (1):
>> >> >      Reading ldaU ns
>> >> >
>> >> > thanks everyone who can help.
>> >> >
>> >
>> >
>> >
>> > _______________________________________________
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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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>
>
>
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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