[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
Dear Emine and Davide, Thank you for your informative answers. Gregor > -Original Message- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Emine Kucukbenli > Sent: 7. september 2011 14:09 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] At line 174 of file paw_gipaw.f90 > (unit = 14,file = '') > > Dear Gregor, > gipaw is based on paw, as long as it stays so it will always > require paw description of the atom.. > if you are using a traditional norm conserving or ultrasoft > pseudopotential that means you need this description to be > calculated and written, which will make it a 'gipaw pseudopotential' > If you are using a paw pseudopotential however, everything is > already calculated. unfortunately it has not been the > default to write down this necessary information. in the > future i would like to make it default, such that every paw > pseudopotential file already is gipaw-suitable. > it is just that there are some details to work out,like,you > may want the pw.x to use a different set of projectors > (possibly cheaper ones) than gipaw.x part..so we should keep > this freedom etc. > > about not having the paw set for the atoms you are not > interested in..what would you propose? the induced magnetic > field at a point depends on the induced current in all > space..do you suggest a space cut off? or calculating the > current response of these atoms we are not interested in > without paw constructions? > > instead there is the 'converse approach' you may want to look > at, that sounds more efficient if you are interested in nmr > parameters of one atom in huge molecule, for example.. > we can hear more from Davide about it. > > emine kucukbenli, phd student, sissa, italy > > > > >SISSA Webmail https://webmail.sissa.it/ >Powered by Horde http://www.horde.org/ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
Dear Gregor, gipaw is based on paw, as long as it stays so it will always require paw description of the atom.. if you are using a traditional norm conserving or ultrasoft pseudopotential that means you need this description to be calculated and written, which will make it a 'gipaw pseudopotential' If you are using a paw pseudopotential however, everything is already calculated. unfortunately it has not been the default to write down this necessary information. in the future i would like to make it default, such that every paw pseudopotential file already is gipaw-suitable. it is just that there are some details to work out,like,you may want the pw.x to use a different set of projectors (possibly cheaper ones) than gipaw.x part..so we should keep this freedom etc. about not having the paw set for the atoms you are not interested in..what would you propose? the induced magnetic field at a point depends on the induced current in all space..do you suggest a space cut off? or calculating the current response of these atoms we are not interested in without paw constructions? instead there is the 'converse approach' you may want to look at, that sounds more efficient if you are interested in nmr parameters of one atom in huge molecule, for example.. we can hear more from Davide about it. emine kucukbenli, phd student, sissa, italy SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
Dear Davide, does the code still require that pseudopotentials for all the species contain the GIPAW reconstruction part. Is it (or will it be) possible that one uses 'non-gipaw' pseudopotentials for the atomic species if one is not interested in NMR shifts or EPR parameters of these species (or if one does not have a proper gipaw pseudopotential for that atomic species)? Best regards. Gregor Gregor Mali Kemijski institut/National Institute of Chemistry Hajdrihova 19 SI-1001 Ljubljana tel. +386 1 47 60 412 fax +386 1 47 60 300 > -Original Message- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Davide Ceresoli > Sent: 7. september 2011 11:40 > To: PWSCF Forum > Subject: Re: [Pw_forum] At line 174 of file paw_gipaw.f90 > (unit = 14, file = '') > > Dear Daniel, > this is a fallback situation. When GIPAW > pseudopotentials are not available, the code will try to read > the 'Paratec reconstruction file'. We did this in the > beginning in order to debug the code and make sure we > obtained the same results of Paratec. This feature will be > removed soon and a clearer error message will be printed. > > Cheers, > Davide > > > On 01/-10/-28163 08:59 PM, Daniel Lima wrote: > > Hi, > > My name is Daniel Aguiar, and I'm a beginner in Theoretical > Calculations. > > I'm having some troubles with the gipaw.x calculations. > > The pw.x was sucessed (JOB DONE!!). > > But in gipaw.x the following mensage appear: > > > > At line 174 of file paw_gipaw.f90 (unit = 14, file = '') Fortran > > runtime error: File '' does not exist > > > > > > I verified in paw_gipaw.f90 and the line is: > > > > OPEN ( 14, FILE = filerec_sp ) > > > > What's wrong? > > > > My nmr input is following below: > > > > > > job = 'nmr' > > prefix = 'ADAMANTANE-rev-PBE-vdW-nmr' > > tmp_dir = '/home/daniel/Softwares/espresso-4.3/tmp/' > > isolve = 0 > > iverbosity = 1 > > q_gipaw = 0.01 > > spline_ps = .true. > > use_nmr_macroscopic_shape = .false. > > / > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
Dear Daniel, this is a fallback situation. When GIPAW pseudopotentials are not available, the code will try to read the 'Paratec reconstruction file'. We did this in the beginning in order to debug the code and make sure we obtained the same results of Paratec. This feature will be removed soon and a clearer error message will be printed. Cheers, Davide On 01/-10/-28163 08:59 PM, Daniel Lima wrote: > Hi, > My name is Daniel Aguiar, and I'm a beginner in Theoretical Calculations. > I'm having some troubles with the gipaw.x calculations. > The pw.x was sucessed (JOB DONE!!). > But in gipaw.x the following mensage appear: > > At line 174 of file paw_gipaw.f90 (unit = 14, file = '') > Fortran runtime error: File '' does not exist > > > I verified in paw_gipaw.f90 and the line is: > > OPEN ( 14, FILE = filerec_sp ) > > What's wrong? > > My nmr input is following below: > > > job = 'nmr' > prefix = 'ADAMANTANE-rev-PBE-vdW-nmr' > tmp_dir = '/home/daniel/Softwares/espresso-4.3/tmp/' > isolve = 0 > iverbosity = 1 > q_gipaw = 0.01 > spline_ps = .true. > use_nmr_macroscopic_shape = .false. > /
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
Hi Daniel, are you sure you are using pseudopotentials that hold gipaw information? if so, send me the pseudo i'll check what is wrong. thanks emine kucukbenli, phd student, sissa, italy SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
On Sep 6, 2011, at 18:56 , Daniel Lima wrote: > Thanks in advance and sorry for bad english bad english is not a problem: it is the norm here. The problem is that you haven't specified which version of the code you are talking about. Gipaw, in particular, has undergone serious changes in the last versions P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
you sure you doing the right thing? Did you choose the correct pseudop? your compilation ran perfectly? The system were correctly relaxed? Can you send the pseudos and the input for checks? Eugenio Furtado de Souza Laboratorio de Modelagem Molecular-LABMMOL Universidade Federal do Rio de Janeiro Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 tel: (21) 2562-7132 Cidade Universit?ria, Ilha do Fund?o, Rio de Janeiro-RJ, CEP 21941-90 - Mensagem original - De: "Emine Kucukbenli" Para: "pw forum" Enviadas: Ter?a-feira, 6 de Setembro de 2011 14:11:41 Assunto: Re: [Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '') Hi Daniel, are you sure you are using pseudopotentials that hold gipaw information? if so, send me the pseudo i'll check what is wrong. thanks emine kucukbenli, phd student, sissa, italy SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/ ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- Eugenio Furtado de Souza Laboratorio de Modelagem Molecular-LABMMOL Universidade Federal do Rio de Janeiro Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 tel: (21) 2562-7132 Cidade Universit?ria, Ilha do Fund?o, Rio de Janeiro-RJ, CEP 21941-90 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110906/76c1483a/attachment.htm
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
Hi, My name is Daniel Aguiar, and I'm a beginner in Theoretical Calculations. I'm having some troubles with the gipaw.x calculations . The pw.x was sucessed (JOB DONE!!). But in gipaw.x the following mensage appear: At line 174 of file paw_gipaw.f90 (unit = 14, file = '') Fortran runtime error: File '' does not exist I verified in paw_gipaw.f90 and the line is: OPEN ( 14, FILE = filerec_sp ) What's wrong? My nmr input is following below: job = 'nmr' prefix = 'ADAMANTANE-rev-PBE-vdW-nmr' tmp_dir = '/home/daniel/Softwares/espresso-4.3/tmp/' isolve = 0 iverbosity = 1 q_gipaw = 0.01 spline_ps = .true. use_nmr_macroscopic_shape = .false. / Thanks in advance and sorry for bad english -- Daniel Lima Marques de Aguiar Universidade Federal do Rio de Janeiro / Centro de Tecnologia Instituto de Qu?mica Programa de P?s Gradua??o em Qu?mica Laborat?rio de Resson?ncia Magn?tica Nuclear - Salas 605/608/614 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110906/cf36e007/attachment.htm
