[Q-e-developers] [Pw_forum] Test on the WF phase in QE

[Samuel Poncé]

Dear Stefano and Paolo,

Thank you for your reply. I will look at ways to perturb the system and
impose a phase as you suggested.

@ Paolo:  Although your commit make sense: vkb_ (npwx, nkb) is defined as
having a possible length of npwx but is assigned value only for npw < npwx.
It does not work.
We call the init_us_2 routine inside EPW. I've checked that we indeed only
access the npw element and not above.
I get NaN for ig==1. I believe that this issue is a compiler problem. The
variable should be initialized before assigning it a value.
I'm using
ifort (IFORT) 15.0.3 20150407
Copyright (C) 1985-2015 Intel Corporation.  All rights reserved.

If I put vkb_(:, :) = (0.d0,0.d0) at the beginning of the routine, it works
for me.

Best,

Samuel




On 2 November 2015 at 10:19, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

>
>
> On Sun, Nov 1, 2015 at 9:39 PM, stefano de gironcoli <degironc at sissa.it>
> wrote:
>
>>
>> In passing, while looking into that, I found a bug PW/src/init_us_2.f90
>>
>> At the beginning of the routine the out variable vkb_ should be
>> initialized
>> vkb_(:, :) = (0.d0,0.d0)
>>
>> I had some NaN due to that and adding the zeroing solved it.
>>
>> I thought that having defined the variable INTENT(OUT) it should be
>> zeroed automatically but probably it is not always like that. thanks.
>>
>
> moreover, one should never access those array elements. Anyway: see the
> commit I just made
>
> Paolo
>
> --
> 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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