[Pw_forum] So many atomic wfc

[Paolo Giannozzi]

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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