Please provide an example backing your claim (NOW, not in 6 months) On Tue, Mar 12, 2019 at 2:26 PM RAPHAEL LONGUINHOS MONTEIRO LOBATO < [email protected]> 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 <[email protected]> >> To: [email protected] >> 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: <[email protected]> >> 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, >> > >> > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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