[Pw_forum] Phonon calculation for Pnma structure
Pankaj Pankaj
pankaj.espresso at gmail.com
Wed Oct 12 11:41:21 CEST 2011
On Tue, Oct 11, 2011 at 4:44 PM, <pw_forum-request at pwscf.org> wrote:
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> 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>
>
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> ------------------------------
>
> 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
>
>
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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
>
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