[Pw_forum] About band structure.

Dear Bipul, > On Thu, 7 Aug 2008, Bipul Rakshit wrote: > >> And what is /awk/java/whathever_you_are_familiar_with ? keep in mind that google is perfect for these questions. You ask, it answers. nicola -- -

[Pw_forum] About band structure.

/listinfo/pw_forum >> > >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Bipul Rakshit > PhD Student, > Barkatullah University, > Bhopal 462026, > MP, India > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080807/5799242d/attachment-0001.htm

[Pw_forum] fhi2upf.f90

On Thursday 07 August 2008 13:11, ramesh kumar wrote: > Rcut and E pseu everything is (zero) different from the available > upf files [...] > nl pn l occ RcutRcut US E pseu > 3S 0 0 2.00 0.000 0.000 0.000 > 3P 0

[Pw_forum] GGA underestimates lattice constant in BaO

Dear Munima, I have in fact come across a study that claims that Ba 4d states would make a difference : JAP 100, 086103 (2006) Best wishes, Hande -- Hande Toffoli Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.met

[Pw_forum] About band structure.

> > And what is /awk/java/whathever_you_are_familiar_with ? I believe what Stefano meant is just take any known computer language (which fortran, awk, bash, java each are) or any other one you are already using and write a simple code that generates a given number of points between two arbitrary p

[Pw_forum] About band structure.

python Marcel Mohr Institut f?r Festk?rperphysik, TU Berlin marcel(at)physik.tu-berlin.de Sekr. EW 5-4 TEL: +49-30-314 24442 Hardenbergstr. 36 FAX: +49-30-314 27705 10623 Berlin On

[Pw_forum] About band structure.

___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> >> >> -- >> Bipul Rakshit >> PhD Student, >> Barkatullah University, >> Bhopal 462026, >> MP, India >> >> > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Bipul Rakshit PhD Student, Barkatullah University, Bhopal 462026, MP, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080807/0f519bee/attachment.htm

[Pw_forum] fhi2upf.f90

intended >recipient, please contact the sender by email and delete all copies; your >cooperation in this regard is appreciated. >http://www.iitg.ac.in With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080807/38056fdb/attachment.htm

[Pw_forum] About band structure.

On Thu, 7 Aug 2008, Bipul Rakshit wrote: > And what is /awk/java/whathever_you_are_familiar_with ? I am afraid I can't help you there. I do also not know what /awk/java/whatever_I_am_familar_with is, but do know a little python, In the attachment is a skript, that calculates the k-points along s

[Pw_forum] About band structure.

> http://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Bipul Rakshit PhD Student, Barkatullah University, Bhopal 462026, MP, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080807/cf8ade65/attachment.htm

[Pw_forum] GGA underestimates lattice constant in BaO

Dear Dr. Toffoli thanks for putting your comments and interest in this matter. The pbe pseudopotential that I took from pwscf already has 5S, 5P, 5D, 6S and 6P orbitals included. I am not sure whether inclusion of more orbitals (4P at least) would make any difference. We can give it a try. yest

[Pw_forum] About band structure.

1.) change the plotting range given in input to your plotting routine 2.) write a 5-10 line fortran_code/bash_script /awk/java/whathever_you_are_familiar_with that makes this trivial task for you and feed the resulting data to pw.x best regards, Stefano Bipul Rakshit wrote: > Hello PWscf user

[Pw_forum] About band structure.

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[Pw_forum] fhi2upf.f90

Dear Ramesh yesterday I tried the same fhi2upf.x for Ba pseudopotential. Below is the input. Input file > 56-Ba.GGA.fhi read_fhi: assuming abinit format Pseudopotential with NLCC successfully read DFT read from abinit file: * DFT > pbe Wavefunction # 1: label, occupancy > 6S, 2 Wavefunction # 2:

[Pw_forum] About band structure.

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[Pw_forum] fhi2upf.f90

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