[Pw_forum] Order of Total Energy in SCF calculations

2013-12-19 Thread Manu Hegde
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[Pw_forum] error in relaxation Fe supercell

2013-12-19 Thread Giuseppe Mattioli
A visual tool which can work well with pw input/PBC might be more useful than raw code in this case. I suggest xcrysden, of course... HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting david Foster : > Hi all > > One more question: In which subroutine/module overlap of atoms are checked?

[Pw_forum] error in relaxation Fe supercell

2013-12-19 Thread Axel Kohlmeyer
On Thu, Dec 19, 2013 at 8:06 PM, david Foster wrote: > Hi all > > One more question: In which subroutine/module overlap of atoms are checked? find ./ -name \*.f90 -print | xargs grep overlap | grep atoms > > > Regards > > David Foster > > Ph.D. Student of Chemistry > >

[Pw_forum] Regarding Kpoint and qpoint grids

2013-12-19 Thread Kondaiah Samudrala
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[Pw_forum] Calculating modulated structures with PWscf

2013-12-19 Thread Paolo Giannozzi
Forwarded Message From: Herman van Midden To: mailman-owner at democritos.it Subject: Calculating modulated structures wit PWscf Date: Thu, 19 Dec 2013 15:09:16 +0100 Hi I am rather new in the field of PWscf calculations and I am hoping someone can

[Pw_forum] error in relaxation Fe supercell

2013-12-19 Thread david Foster
Dear Giuseppe Very thanks Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] error in relaxation Fe supercell

2013-12-19 Thread david Foster
Dear Axel Very Thanks. Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] error in relaxation Fe supercell

2013-12-19 Thread david Foster
Hi all One more question: In which subroutine/module overlap of atoms are checked? Regards David Foster Ph.D. Student of Chemistry On Thu, 12/19/13, david wrote: Subject: [Pw_forum] error in relaxation Fe supercell To: pw_forum at pwscf.org

[Pw_forum] error in relaxation Fe supercell

2013-12-19 Thread Paolo Giannozzi
On Thu, 2013-12-19 at 01:27 -0800, david Foster wrote: > Sorry. I have corrected my input not yet: > Error in routine check_atoms (1): > atoms # 1 and # 15 overlap! P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone

[Pw_forum] error in relaxation Fe supercell

2013-12-19 Thread david Foster
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[Pw_forum] error in relaxation Fe supercell

2013-12-19 Thread david
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[Pw_forum] DOS

2013-12-19 Thread ehsan targholi
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