[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method

2012-10-07 Thread Bramha Pandey
>> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/1ee36d12/attachment.html

[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method

2012-10-07 Thread Bramha Pandey
> Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/39d07b19/attachment.html

[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method

2012-10-07 Thread Bramha Pandey
2.82968583268940 Any comment is welcome. -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/1fa34440

[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method

2012-10-07 Thread Burak Himmetoglu
t; 421 Washington Av. SE >>> Minneapolis, MN 55455 >>> Tel. +1 612 624 9056Fax +1 612 626 7246 >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Thanks and Regards >> Bramha Prasad Pandey >> Ph.D Student Indian School of Mines(ISM) >> Dhanbad, INDIA. >> >> > > > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121007/4a39abd4/attachment-0001.html

[Pw_forum] Fwd: Regarding Animations in vibrational spectrum

2012-10-07 Thread Paolo Giannozzi
On Oct 6, 2012, at 9:18 , Kondaiah Samudrala wrote: > We successfully completed the gamma point frequencies of > orthorhombic structure using pw.x, ph.x and dynamat.x. Now we want > to analyze vibrational property of each mode like bending, > stretching or wagging etc.. How can we get

[Pw_forum] K points coordinate type

2012-10-07 Thread Paolo Giannozzi
On Oct 7, 2012, at 6:39 , Caloma Trumica wrote: > After calling the subroutine to create a set of k points based on > the Monkhorst-Pack method, what is the type of the output > coordinates? In other words, are they Cartesian or crystal > coordinates? you mean: in the outout? like here?

[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method

2012-10-07 Thread Matteo Cococcioni
Dear Bramha, in J. Phys.: Condens. Matter 22 (2010) 055602 we did a similar calculation but we got pretty different numbers (see Table 2 of the reference). Maybe the states of Ga you applied U or alpha to are completely full. what is the value of l set for Ga in set_hubbard_l ? did you change

[Pw_forum] K points coordinate type

2012-10-07 Thread Caloma Trumica
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