[Pw_forum] Error in routine d_matrix_so

[Paolo Giannozzi]

Sorry, the correct link is
http://www.fisica.uniud.it/~giannozz/Public/so.tar.gz
<http://www.fisica.uniud.it/%7Egiannozz/Public/so-.tar.gz>

On Thu, Jul 9, 2015 at 2:04 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> For a smaller cutoff (25 and 250 instead of 45 and 450) it works for me.
> See here: http://www.fisica.uniud.it/~giannozz/Public/so-.tar.gz
>
> Paolo
>
> On Thu, Jul 9, 2015 at 5:57 AM, Rajdeep Banerjee <rajdeep.jzs at gmail.com>
> wrote:
>
>> Dear all,
>>             I tried to run pdos calculation in my system with spin-orbit
>> coupling, in espresso-5.1.1, 5.1.2 and 5.2.0 but got the same error, i.e.
>>
>> Calling projwave_nc ....
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      Error in routine d_matrix_so (5):
>>      D_S (j=1/2) for this symmetry operation is not unitary
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>      stopping ..
>>
>> If anyone has any idea how to resolve the issue, please share. I have
>> attached the input files so that one can reproduce the error.
>>
>> thanks and regards,
>>
>> --
>> Rajdeep Banerjee
>> PhD student
>> JNCASR, Bangalore
>> India
>>
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>>
>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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