[Pw_forum] pwscf could not find wavefunction

[Paolo Giannozzi]

Please try the following: in PW/src/pw_restart.f90, subroutine
read_wavefunctions, remove lines 2468-2475:

      IF ( iunwfc > 0 ) THEN
         !
         INQUIRE( UNIT = iunwfc, OPENED = opnd )
         !
         IF ( .NOT. opnd ) CALL errore( 'read_wavefunctions', &
                    & 'wavefunctions unit (iunwfc) is not opened', 1 )
      END IF

Thank you for reporting this problem.

Paolo


On Wed, Aug 31, 2016 at 10:02 PM, Jia Chen <jiachenchem at gmail.com> wrote:

> 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
>>
>
>
> _______________________________________________
> 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
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