[QE-users] ​Re: pw_readschema_file failed retrieving input info from xml ​file ph.x using grid in qe-6.3-bkp and 2D cutoff

[Paolo Giannozzi]

It was fixed on Dec. 3:
https://gitlab.com/QEF/q-e/commit/98d6147e9206ed0affe8415c3c4a2ad9f8eca60a
but not backported to 6.3 because it did not look like a serious issue.

Paolo

On Tue, Mar 12, 2019 at 2:26 PM RAPHAEL LONGUINHOS MONTEIRO LOBATO <
raphael.lobato at ufla.br> wrote:

> Hi,
> Thanks for be working to fix it.
>
> The other subject of the message ... "wrong celldm values"  ... was
> previously replied at
>
> http://lists.quantum-espresso.org/pipermail/users/2018-October/041419.html
>
> which thought it was solved with the modification reported in:
>
> https://gitlab.com/QEF/q-e/commit/9a579539b65bd1502d1f28747e483a1d1059f5f8
>
> In the pw_restart_new.f90 of qe-6.3-bkp I see as reported above
>
> 1199 CALL at2celldm (ibrav,1.0_dp,at(:,1),at(:,2),at(:,3),celldm) ! chance
> to 1.0_dp in the place of the removed alat
>
> Yet, the ph.x reads wrong celldm values, prints them wrongly in the dyn
> header, and the issue of rescaling some quantities from dynmat.x remains.
>
> best,
>
> Sorry ... I forgot to mention in previous post I'm from:
> Associate Professor Raphael Longuinhos Monteiro Lobato
> CV:http://lattes.cnpq.br/1475483971471395.
> Research Group site:http://jenainassoares2.wixsite.com/nanomat
> (Portuguese only - English version on the way)
> Departamento de Fisica, Universidade Federal de Lavras
> Av. Dr. Silvio Menicucci 1001, bairro Kenedy
> Post office box 3037
> 37200-000 - Lavras, MG, Brazil
>
> ------------------------------
>>
>> Message: 8
>> Date: Tue, 12 Mar 2019 11:04:58 +0100
>> From: Pietro Davide Delugas <pdelugas at sissa.it>
>> To: users at lists.quantum-espresso.org
>> Subject: Re: [QE-users] pw_readschema_file failed retrieving input
>>         info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff
>> Message-ID: <a89d561d-1029-5416-7229-da026757a704 at sissa.it>
>> Content-Type: text/plain; charset=utf-8; format=flowed
>>
>> Hi
>>
>> Thanks for reporting the issue.
>>
>> As for the message about the missing input element, no problem it is the
>> desired behavior, run_nscf started bby ph would not be able to fill
>> correctly the
>> input element because the variable in input_parameters are not
>> initialized, so the element is? not printed at all.
>>
>> The isseus comes from the fact that in writing the status of the 2D
>> cutoff we are currenlty using the value stored in input_parameters
>> which, not being initialized, has in this case a wrong .false. value.
>>
>> I will fix the issue in the develop, for further information check this
>> issue on gitlab https://gitlab.com/QEF/q-e/issues/102
>>
>> Pietro
>>
>>
>>
>> On 03/11/2019 09:11 PM, Raphael Longuinhos Monteiro Lobato wrote:
>> > Hi,
>> >
>> > Using ph.x with grid may lead to
>> >
>> > ????? Reading data from directory:
>> > ????? scratch/X.Y/_ph0/test.save/
>> > ????? Message from routine pw_readschema_file:
>> > ????? failed retrieving input info from xml file, check it !!!
>> >
>> > and wrong results.
>> >
>> > In more details (sorry if not too methodical ... but I tried ... spent
>> > all day on it):
>> >
>> > There is no problem with Gamma calculations ... as there is no bands
>> > to be read from /scratch/_ph0/ ... I guess.
>> >
>> > Single-q, out Gamma (say X Y 0 instead 0. 0. 0.): tests without grid
>> > (without breaking in start_irr) in qe-6.3-bkp (3D), and in qe-5.1.1
>> > without/with grid leads to same results (as expected).
>> >
>> > Using grid in qe-6.3-bkp (2D):
>> >
>> > ? + using only_init true leads to the message of error above ... the
>> > calculations goes on as if all were all right, and the frequencies are
>> > all wrong at the end (after collect).
>> >
>> > ? + using only_init true and reduce_io true (thus repeating the band
>> > structure calculations done at only_init calculations each time ...
>> > the xml is not saved in /scratch/_ph0/) leads to frequencies as
>> > expected when comparison to without grid calculations.
>> >
>> > Using grid in qe-6.3-bkp (3D):
>> > ? + using only_init true leads to the expected results (comparison
>> > with previous 3D cases).
>> >
>> > For me, it indicates it may be a problem when reading the information
>> > of 2D cutoff in the in /scrath/_ph0/test.save/data-file-schema.xml
>> > (same as /scrath/_ph0/test.xml).
>> >
>> > The comparison between the scrathc/test.xml and /scratch/_ph0/test.xml
>> > when using the only_init true and reduce_io false shows indeed some
>> > unexpected discrepancies (e.g., from what I could get, it misses the
>> > fact that the scf was performed with assume isolated flag)
>> >
>> > (note ... I use wf_collect false in the scf calculation and norm
>> > conserving pseudopotentials)
>> >
>> > The above were single-q calculations. For the case of dispersion
>> > calculations using 2D, reading from /scratch/X.Y/test.save/ does not
>> > display the message. However, when reading the bands (reading from
>> > /scratch/X.Y/_ph0/test.q_X/test.save/data-file-schema.xml) it does
>> > display it (except for the 0. 0. 0. point ... in this case the bands
>> > are read from /scratch/test.save/ ) ... surprisingly, the calculations
>> > are correct ... I guess because in this case the code, somehow, does
>> > not miss the 2D flag, as it informs on the output of out.X.Y it is
>> > using 2D... the question remains "what is the information it misses
>> > when reading the bands from xml ... and when it will lead to error on
>> > the results ? "
>> >
>> > Also, a previous post
>> >
>> http://lists.quantum-espresso.org/pipermail/users/2018-October/041419.html
>> > ... the celldm problem in the dyn header remains in 6.3-backports ...
>> > and one have to correct it by hand on the .dyn
>> >
>> > If these are indeed unexpected error (not my ...? if someone can
>> > reproduce it) yet not solved (sorry if I miss the solution in older
>> > posts), the real problem is ... I don't have idea to help solving them
>> > ...? although I could give it a try with some guide.
>> >
>> > best,
>> >
>>
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-- 
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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