[Pw_forum] pwscf could not find wavefunction

Jia Chen jiachenchem at gmail.com
Wed Aug 31 22:02:10 CEST 2016


Dear Paolo,

1) v.5.4.0
2) serial
3) not applicable
4) yes, wf_collect = .True.

appreciate it.

Cheers

On Wed, Aug 31, 2016 at 3:48 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> Dear Jia
>
> 1) which version of the code are you using?
> 2) parallel or serial execution?
> 3) if parallel, are you writing to/reading from a parallel file system?
> 4) have you used the "wf_collect" option?
>
> Paolo
>
>
> On Wed, Aug 31, 2016 at 8:41 PM, Jia Chen <jiachenchem at gmail.com> wrote:
>
>> Dear All,
>>
>> I am having troubles with restarting calculations with existing
>> wavefunctions. I have restart_mode = 'from_scratch', outdir = './'   wfcdir
>> = './' and startingwfc = 'file'. Wave functions file are in
>> './prefix.save/K00.../' And I keep getting error "wavefunctions unit
>> (iunwfc) is not opened"
>> I would like to know how to let pwscf read existing wavefunction. Thank
>> you very much.
>>
>> Cheers
>> Jia
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160831/aca5c87f/attachment.html>


More information about the users mailing list