On Tue, Oct 11, 2011 at 4:44 PM, <pw_forum-request at pwscf.org> wrote:
> Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Phonon Cal for Pnam Space group (Paolo Giannozzi) > 2. Re: charge ordered state (Paolo Giannozzi) > 3. ELF error with version 4.3 (psavita) > 4. Re: problem in xspectra calculations (Niharika Joshi) > 5. compilation QHA code (bhabya sahoo) > 6. Re: compilation QHA code (Stefano Baroni) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 11 Oct 2011 09:57:15 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Phonon Cal for Pnam Space group > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <55EDD6A0-8AC2-4ECA-BD0C-DA370B542474 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Oct 11, 2011, at 7:45 , Pankaj Pankaj wrote: > > > I am struggling to calculate the phonon spectrum of crystall > > symmetry with Pnma having point group symmetry mmm (D2h) > > in quantum espresso, which usually disregard this symmetry point > > what do you mean by "disregard"? > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > Hello Paolo, I mean ............... When i do SCF calculation for Pnma structure, do not see all symmetries present in system and find only 2 symmetries, which is not the case for Pnma. Also message displays symmetries with points 0.5 0.5 0.5 ignored.................So i dont understand with this message, and only 2 symmetries, calculations are correct or not......................and getting less symmetry points is a real problem with my calculation or something else. Please let me know where is problem, > > > > > > ------------------------------ > > Message: 2 > Date: Tue, 11 Oct 2011 10:02:22 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] charge ordered state > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <56638186-BB39-48AB-AA25-ED0396201F62 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Oct 11, 2011, at 5:40 , hanghui chen wrote: > > > I have a general question. I want to calculate a charge > > ordered state of nickelates. > > I am afraid that the general answer is "DFT is very bad at this" > > > I wonder if there is a way to give different charge density initial > > guess on the two types of Ni atoms in QE? > > you may use two different Ni pseudopotential files that are > the same except for the atomic charge density (field > PP_RHOATOM) > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 3 > Date: Tue, 11 Oct 2011 13:52:27 +0530 > From: psavita <psavita at crlindia.com> > Subject: [Pw_forum] ELF error with version 4.3 > To: pw_forum at pwscf.org > Message-ID: > < > OF8E6AF5D0.4BA58AC6-ON65257926.002E0031-65257926.002E003C at crlindia.com> > > Content-Type: text/plain; charset="us-ascii" > > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111011/bae0d8f0/attachment-0001.htm > > ------------------------------ > > Message: 4 > Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST) > From: Niharika Joshi <joshiniharika20 at yahoo.in> > Subject: Re: [Pw_forum] problem in xspectra calculations > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <1318325493.18035.YahooMailClassic at web95715.mail.in.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hello Paolo Sir, > Thank you for your reply. > I tried running the xanes calculation after making the change in > xspectra.f90. But it is still giving me the same message 'Could not find the > element? C in the table of K edge energies!' at the end and leaving the > output file incomplete. > For some reason, the condition for 'if-loop' in mygetK.f90 is not getting > satisfied and thus it is not getting executed. I wrote the variables sym and > seuilK_tab(6) . For both variables it writes 'C' but does not enter the > if-loop. > -Niharika Joshi > (project student, IISER Pune) > > ? > --- On Fri, 7/10/11, Paolo Giannozzi <giannozz at democritos.it> wrote: > > From: Paolo Giannozzi > <giannozz at democritos.it> > Subject: Re: [Pw_forum] problem in xspectra calculations > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Friday, 7 October, 2011, 11:52 AM > > On Wed, 2011-09-28 at 18:29 +0530, Niharika Joshi wrote: > > > 'Could not find the element? C in the table of K edge energies!' > > it should be a compiler weirdness. Try to replace in xspectra.f90 > ? e_1s=mygetK(upf(xiabs)%psd)) > with > ? e_1s=mygetK(trim(adjustl(upf(xiabs)%psd))) > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111011/24fd70c8/attachment-0001.htm > > ------------------------------ > > Message: 5 > Date: Tue, 11 Oct 2011 16:20:47 +0530 > From: bhabya sahoo <bdslipun at gmail.com> > Subject: [Pw_forum] compilation QHA code > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAJVAAvA4FAhD=ekUAbm2mmw8boR6vKbkYRF2=_=u4E9H5DgwMA at mail.gmail.com > > > Content-Type: text/plain; charset="iso-8859-1" > > when i compile QHA the error gives > > > > > > gfortan -O3 -c tetra.f > make: gfortan: Command not found > make: *** [tetra.o] Error 127 > gfortran -O3 -c Debye.f90 > Debye.f90:144.8: > > do T = T_low_start, T_low, T_low_delta > 1 > Warning: Deleted feature: Loop variable at (1) must be integer > Debye.f90:144.11: > > do T = T_low_start, T_low, T_low_delta > 1 > Warning: Deleted feature: Start expression in DO loop at (1) must be > integer > Debye.f90:144.24: > > do T = T_low_start, T_low, T_low_delta > 1 > Warning: Deleted feature: End expression in DO loop at (1) must be integer > Debye.f90:144.31: > > do T = T_low_start, T_low, T_low_delta > 1 > Warning: Deleted feature: Step expression in DO loop at (1) must be integer > Debye.f90:177.4: > > do T = T_low+5, T_high, T_high_delta > 1 > Warning: Deleted feature: Loop variable at (1) must be integer > Debye.f90:177.7: > > do T = T_low+5, T_high, T_high_delta > 1 > Warning: Deleted feature: Start expression in DO loop at (1) must be > integer > Debye.f90:177.16: > > do T = T_low+5, T_high, T_high_delta > 1 > Warning: Deleted feature: End expression in DO loop at (1) must be integer > Debye.f90:177.24: > > do T = T_low+5, T_high, T_high_delta > 1 > Warning: Deleted feature: Step expression in DO loop at (1) must be integer > gfortran -O3 -c Debye_T.f > gfortran -O3 -c debye3.f > gfortran -O3 -c cheval.f > gfortran -O3 -c d1mach.f > gfortran -static -o Debye.x Debye.o Debye_T.o debye3.o cheval.o d1mach.o > fortran -FR -c Mean_square_displacement.f90 > make: fortran: Command not found > make: *** [Mean_square_displacement.o] Error 127 > ln: creating symbolic link `tetra.x': File exists > ln: creating symbolic link `phonon_dos.x': File exists > ln: creating symbolic link `Debye.x': File exists > ln: creating symbolic link `Atom_projected_properties.x': File exists > ln: creating symbolic link `F_QHA.x': File exists > ln: creating symbolic link `Ghost_DOS.x': File exists > ln: creating symbolic link `Partial_phonon_DOS.x': File exists > ln: creating symbolic link `Mean_square_displacement.x': File exists > ln: creating symbolic link `atom_info.x': File exists > bds at Planck:~/bhabya/espresso-4.3/QHA$ > > > > what should i do > > > > b d sahoo reserch scholar > barc > mumbai > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111011/525688cd/attachment-0001.htm > > ------------------------------ > > Message: 6 > Date: Tue, 11 Oct 2011 13:14:13 +0200 > From: Stefano Baroni <baroni at sissa.it> > Subject: Re: [Pw_forum] compilation QHA code > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <9C1E1DD8-26BA-4A25-98A6-16F9217B73A1 at sissa.it> > Content-Type: text/plain; charset="iso-8859-1" > > 1) use a different compiler > OR > 2) modify the code, so as to feed the DO loop with integer indeces > SB > > On Oct 11, 2011, at 12:50 PM, bhabya sahoo wrote: > > > when i compile QHA the error gives > > > > > > > > > > > > gfortan -O3 -c tetra.f > > make: gfortan: Command not found > > make: *** [tetra.o] Error 127 > > gfortran -O3 -c Debye.f90 > > Debye.f90:144.8: > > > > do T = T_low_start, T_low, T_low_delta > > 1 > > Warning: Deleted feature: Loop variable at (1) must be integer > > Debye.f90:144.11: > > > > do T = T_low_start, T_low, T_low_delta > > 1 > > Warning: Deleted feature: Start expression in DO loop at (1) must be > integer > > Debye.f90:144.24: > > > > do T = T_low_start, T_low, T_low_delta > > 1 > > Warning: Deleted feature: End expression in DO loop at (1) must be > integer > > Debye.f90:144.31: > > > > do T = T_low_start, T_low, T_low_delta > > 1 > > Warning: Deleted feature: Step expression in DO loop at (1) must be > integer > > Debye.f90:177.4: > > > > do T = T_low+5, T_high, T_high_delta > > 1 > > Warning: Deleted feature: Loop variable at (1) must be integer > > Debye.f90:177.7: > > > > do T = T_low+5, T_high, T_high_delta > > 1 > > Warning: Deleted feature: Start expression in DO loop at (1) must be > integer > > Debye.f90:177.16: > > > > do T = T_low+5, T_high, T_high_delta > > 1 > > Warning: Deleted feature: End expression in DO loop at (1) must be > integer > > Debye.f90:177.24: > > > > do T = T_low+5, T_high, T_high_delta > > 1 > > Warning: Deleted feature: Step expression in DO loop at (1) must be > integer > > gfortran -O3 -c Debye_T.f > > gfortran -O3 -c debye3.f > > gfortran -O3 -c cheval.f > > gfortran -O3 -c d1mach.f > > gfortran -static -o Debye.x Debye.o Debye_T.o debye3.o cheval.o d1mach.o > > fortran -FR -c Mean_square_displacement.f90 > > make: fortran: Command not found > > make: *** [Mean_square_displacement.o] Error 127 > > ln: creating symbolic link `tetra.x': File exists > > ln: creating symbolic link `phonon_dos.x': File exists > > ln: creating symbolic link `Debye.x': File exists > > ln: creating symbolic link `Atom_projected_properties.x': File exists > > ln: creating symbolic link `F_QHA.x': File exists > > ln: creating symbolic link `Ghost_DOS.x': File exists > > ln: creating symbolic link `Partial_phonon_DOS.x': File exists > > ln: creating symbolic link `Mean_square_displacement.x': File exists > > ln: creating symbolic link `atom_info.x': File exists > > bds at Planck:~/bhabya/espresso-4.3/QHA$ > > > > > > > > what should i do > > > > > > > > b d sahoo reserch scholar > > barc > > mumbai > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de la > pens?e - Jean Piaget > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111011/32b9da96/attachment.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 52, Issue 27 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... 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