<br><br><div class="gmail_quote">On Tue, Oct 11, 2011 at 4:44 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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Today's Topics:<br>
<br>
1. Re: Phonon Cal for Pnam Space group (Paolo Giannozzi)<br>
2. Re: charge ordered state (Paolo Giannozzi)<br>
3. ELF error with version 4.3 (psavita)<br>
4. Re: problem in xspectra calculations (Niharika Joshi)<br>
5. compilation QHA code (bhabya sahoo)<br>
6. Re: compilation QHA code (Stefano Baroni)<br>
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Message: 1<br>
Date: Tue, 11 Oct 2011 09:57:15 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Phonon Cal for Pnam Space group<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:55EDD6A0-8AC2-4ECA-BD0C-DA370B542474@democritos.it">55EDD6A0-8AC2-4ECA-BD0C-DA370B542474@democritos.it</a>><br>
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On Oct 11, 2011, at 7:45 , Pankaj Pankaj wrote:<br>
<br>
> I am struggling to calculate the phonon spectrum of crystall<br>
> symmetry with Pnma having point group symmetry mmm (D2h)<br>
> in quantum espresso, which usually disregard this symmetry point<br>
<br>
what do you mean by "disregard"?<br>
<br>
P.<br></blockquote><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br></blockquote><div><br><br>Hello Paolo,<br><br>I mean ...............<br><br>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. </div><div><br>Please let me know where is problem, <br></div>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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Message: 2<br>
Date: Tue, 11 Oct 2011 10:02:22 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] charge ordered state<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:56638186-BB39-48AB-AA25-ED0396201F62@democritos.it">56638186-BB39-48AB-AA25-ED0396201F62@democritos.it</a>><br>
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<br>
On Oct 11, 2011, at 5:40 , hanghui chen wrote:<br>
<br>
> I have a general question. I want to calculate a charge<br>
> ordered state of nickelates.<br>
<br>
I am afraid that the general answer is "DFT is very bad at this"<br>
<br>
> I wonder if there is a way to give different charge density initial<br>
> guess on the two types of Ni atoms in QE?<br>
<br>
you may use two different Ni pseudopotential files that are<br>
the same except for the atomic charge density (field<br>
PP_RHOATOM)<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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Message: 3<br>
Date: Tue, 11 Oct 2011 13:52:27 +0530<br>
From: psavita <<a href="mailto:psavita@crlindia.com">psavita@crlindia.com</a>><br>
Subject: [Pw_forum] ELF error with version 4.3<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:OF8E6AF5D0.4BA58AC6-ON65257926.002E0031-65257926.002E003C@crlindia.com">OF8E6AF5D0.4BA58AC6-ON65257926.002E0031-65257926.002E003C@crlindia.com</a>><br>
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Message: 4<br>
Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST)<br>
From: Niharika Joshi <<a href="mailto:joshiniharika20@yahoo.in">joshiniharika20@yahoo.in</a>><br>
Subject: Re: [Pw_forum] problem in xspectra calculations<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1318325493.18035.YahooMailClassic@web95715.mail.in.yahoo.com">1318325493.18035.YahooMailClassic@web95715.mail.in.yahoo.com</a>><br>
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Hello Paolo Sir,<br>
Thank you for your reply.<br>
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.<br>
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.<br>
-Niharika Joshi<br>
(project student, IISER Pune)<br>
<br>
?<br>
--- On Fri, 7/10/11, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>> wrote:<br>
<br>
From: Paolo Giannozzi<br>
<<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] problem in xspectra calculations<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Date: Friday, 7 October, 2011, 11:52 AM<br>
<br>
On Wed, 2011-09-28 at 18:29 +0530, Niharika Joshi wrote:<br>
<br>
> 'Could not find the element? C in the table of K edge energies!'<br>
<br>
it should be a compiler weirdness. Try to replace in xspectra.f90<br>
? e_1s=mygetK(upf(xiabs)%psd))<br>
with<br>
? e_1s=mygetK(trim(adjustl(upf(xiabs)%psd)))<br>
P.<br>
--<br>
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>
<br>
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Message: 5<br>
Date: Tue, 11 Oct 2011 16:20:47 +0530<br>
From: bhabya sahoo <<a href="mailto:bdslipun@gmail.com">bdslipun@gmail.com</a>><br>
Subject: [Pw_forum] compilation QHA code<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAJVAAvA4FAhD=ekUAbm2mmw8boR6vKbkYRF2=_=<a href="mailto:u4E9H5DgwMA@mail.gmail.com">u4E9H5DgwMA@mail.gmail.com</a>><br>
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<br>
when i compile QHA the error gives<br>
<br>
<br>
<br>
<br>
<br>
gfortan -O3 -c tetra.f<br>
make: gfortan: Command not found<br>
make: *** [tetra.o] Error 127<br>
gfortran -O3 -c Debye.f90<br>
Debye.f90:144.8:<br>
<br>
do T = T_low_start, T_low, T_low_delta<br>
1<br>
Warning: Deleted feature: Loop variable at (1) must be integer<br>
Debye.f90:144.11:<br>
<br>
do T = T_low_start, T_low, T_low_delta<br>
1<br>
Warning: Deleted feature: Start expression in DO loop at (1) must be integer<br>
Debye.f90:144.24:<br>
<br>
do T = T_low_start, T_low, T_low_delta<br>
1<br>
Warning: Deleted feature: End expression in DO loop at (1) must be integer<br>
Debye.f90:144.31:<br>
<br>
do T = T_low_start, T_low, T_low_delta<br>
1<br>
Warning: Deleted feature: Step expression in DO loop at (1) must be integer<br>
Debye.f90:177.4:<br>
<br>
do T = T_low+5, T_high, T_high_delta<br>
1<br>
Warning: Deleted feature: Loop variable at (1) must be integer<br>
Debye.f90:177.7:<br>
<br>
do T = T_low+5, T_high, T_high_delta<br>
1<br>
Warning: Deleted feature: Start expression in DO loop at (1) must be integer<br>
Debye.f90:177.16:<br>
<br>
do T = T_low+5, T_high, T_high_delta<br>
1<br>
Warning: Deleted feature: End expression in DO loop at (1) must be integer<br>
Debye.f90:177.24:<br>
<br>
do T = T_low+5, T_high, T_high_delta<br>
1<br>
Warning: Deleted feature: Step expression in DO loop at (1) must be integer<br>
gfortran -O3 -c Debye_T.f<br>
gfortran -O3 -c debye3.f<br>
gfortran -O3 -c cheval.f<br>
gfortran -O3 -c d1mach.f<br>
gfortran -static -o Debye.x Debye.o Debye_T.o debye3.o cheval.o d1mach.o<br>
fortran -FR -c Mean_square_displacement.f90<br>
make: fortran: Command not found<br>
make: *** [Mean_square_displacement.o] Error 127<br>
ln: creating symbolic link `tetra.x': File exists<br>
ln: creating symbolic link `phonon_dos.x': File exists<br>
ln: creating symbolic link `Debye.x': File exists<br>
ln: creating symbolic link `Atom_projected_properties.x': File exists<br>
ln: creating symbolic link `F_QHA.x': File exists<br>
ln: creating symbolic link `Ghost_DOS.x': File exists<br>
ln: creating symbolic link `Partial_phonon_DOS.x': File exists<br>
ln: creating symbolic link `Mean_square_displacement.x': File exists<br>
ln: creating symbolic link `atom_info.x': File exists<br>
bds@Planck:~/bhabya/espresso-4.3/QHA$<br>
<br>
<br>
<br>
what should i do<br>
<br>
<br>
<br>
b d sahoo reserch scholar<br>
barc<br>
mumbai<br>
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Message: 6<br>
Date: Tue, 11 Oct 2011 13:14:13 +0200<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>><br>
Subject: Re: [Pw_forum] compilation QHA code<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:9C1E1DD8-26BA-4A25-98A6-16F9217B73A1@sissa.it">9C1E1DD8-26BA-4A25-98A6-16F9217B73A1@sissa.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
1) use a different compiler<br>
OR<br>
2) modify the code, so as to feed the DO loop with integer indeces<br>
SB<br>
<br>
On Oct 11, 2011, at 12:50 PM, bhabya sahoo wrote:<br>
<br>
> when i compile QHA the error gives<br>
><br>
><br>
><br>
><br>
><br>
> gfortan -O3 -c tetra.f<br>
> make: gfortan: Command not found<br>
> make: *** [tetra.o] Error 127<br>
> gfortran -O3 -c Debye.f90<br>
> Debye.f90:144.8:<br>
><br>
> do T = T_low_start, T_low, T_low_delta<br>
> 1<br>
> Warning: Deleted feature: Loop variable at (1) must be integer<br>
> Debye.f90:144.11:<br>
><br>
> do T = T_low_start, T_low, T_low_delta<br>
> 1<br>
> Warning: Deleted feature: Start expression in DO loop at (1) must be integer<br>
> Debye.f90:144.24:<br>
><br>
> do T = T_low_start, T_low, T_low_delta<br>
> 1<br>
> Warning: Deleted feature: End expression in DO loop at (1) must be integer<br>
> Debye.f90:144.31:<br>
><br>
> do T = T_low_start, T_low, T_low_delta<br>
> 1<br>
> Warning: Deleted feature: Step expression in DO loop at (1) must be integer<br>
> Debye.f90:177.4:<br>
><br>
> do T = T_low+5, T_high, T_high_delta<br>
> 1<br>
> Warning: Deleted feature: Loop variable at (1) must be integer<br>
> Debye.f90:177.7:<br>
><br>
> do T = T_low+5, T_high, T_high_delta<br>
> 1<br>
> Warning: Deleted feature: Start expression in DO loop at (1) must be integer<br>
> Debye.f90:177.16:<br>
><br>
> do T = T_low+5, T_high, T_high_delta<br>
> 1<br>
> Warning: Deleted feature: End expression in DO loop at (1) must be integer<br>
> Debye.f90:177.24:<br>
><br>
> do T = T_low+5, T_high, T_high_delta<br>
> 1<br>
> Warning: Deleted feature: Step expression in DO loop at (1) must be integer<br>
> gfortran -O3 -c Debye_T.f<br>
> gfortran -O3 -c debye3.f<br>
> gfortran -O3 -c cheval.f<br>
> gfortran -O3 -c d1mach.f<br>
> gfortran -static -o Debye.x Debye.o Debye_T.o debye3.o cheval.o d1mach.o<br>
> fortran -FR -c Mean_square_displacement.f90<br>
> make: fortran: Command not found<br>
> make: *** [Mean_square_displacement.o] Error 127<br>
> ln: creating symbolic link `tetra.x': File exists<br>
> ln: creating symbolic link `phonon_dos.x': File exists<br>
> ln: creating symbolic link `Debye.x': File exists<br>
> ln: creating symbolic link `Atom_projected_properties.x': File exists<br>
> ln: creating symbolic link `F_QHA.x': File exists<br>
> ln: creating symbolic link `Ghost_DOS.x': File exists<br>
> ln: creating symbolic link `Partial_phonon_DOS.x': File exists<br>
> ln: creating symbolic link `Mean_square_displacement.x': File exists<br>
> ln: creating symbolic link `atom_info.x': File exists<br>
> bds@Planck:~/bhabya/espresso-4.3/QHA$<br>
><br>
><br>
><br>
> what should i do<br>
><br>
><br>
><br>
> b d sahoo reserch scholar<br>
> barc<br>
> mumbai<br>
> _______________________________________________<br>
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<br>
---<br>
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste<br>
<a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)<br>
<br>
La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget<br>
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