[Pw_forum] question about input files in pseudopotential library

In data 17 novembre 2011 alle ore 22:21:01, Jia Chen ha scritto: > As far as I know, tm=.true. means the pseudopotential is in > *Troullier-Martins form. > But I guess the intention of this input file is to make USPP in RRKJ > form, and I havn't seen many USPP in **Troullier-Martins form. I

[Pw_forum] question about input files in pseudopotential library

On Nov 17, 2011, at 22:21 , Jia Chen wrote: > tm=.true. > [...] As far as I know, tm=.true. means the pseudopotential > is in Troullier-Martins form. no, it means that the Troullier-Martins pseudization is used (instead of the Rabe-Rappe-Kaxiras-Joannopoulos pseudization) but not that the

[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure

rds Yedukondalu -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/6df9938a/attachment.htm

[Pw_forum] Defining spin states in PWscf

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[Pw_forum] k point value

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[Pw_forum] question about input files in pseudopotential library

___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/5bb3c88e/attachment.htm

[Pw_forum] n_diag

intent here simple ndiag <= n_pw where ndiag = n**2 Thanks, Vivek Ranjan Physics, NCSU -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/0341d06d/attachment.htm

[Pw_forum] question about input files in pseudopotential library

at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/d6f7bf4f/attachment.htm

[Pw_forum] question about input files in pseudopotential library

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[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure

ttp://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/24dadce8/attachment.htm

[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure

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[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure

te the lattice parameter *a* and the *angle > (alpha)* ??? > > Thanks in advance > > Regards > Yedukondalu > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/b8017e8f/attachment.htm

[Pw_forum] relax calculation for some atoms in the structure

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[Pw_forum] QHA frequency is higher than *.freq

ing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/2334d382/attachment.htm