[Pw_forum] So many atomic wfc

[Hüseyin Yasin Uzunok]

Thank you very much. It is quite helpfull.

2016-02-02 22:48 GMT+02:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

> Well, no, line 412 and following (noncolinear/spinorbit case); line 161
> and following is the standard case, in which it is unlikely to have more
> than 10 atomic wavefunctions
>
> Paolo
>
> On Tue, Feb 2, 2016 at 9:40 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> On Tue, Feb 2, 2016 at 1:11 PM, Hüseyin Yasin Uzunok <
>> hyuzunok at sakarya.edu.tr> wrote:
>>
>>>      from partialdos_nc : error #        31
>>>      file extension not supporting so many atomic wfc
>>>
>>> I guess that the problem is upcoming from the number of allowed wfc
>>>
>>
>> no, it is a rather dumb problem with file names and formats. You have to
>> modify this part (line 161 and following in PP/src/partialdos.f90):
>>         WRITE (filextension(c_tab:),'(")_wfc#",i1,"(",a1,")")')  &
>>              nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l)
>> to account for the case nlmchi(nwfc)%n > 9 (note the format i1)
>>
>> Paolo
>> --
>> 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
>>
>>
>
>
> --
> 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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