[Pw_forum] Praseodymium Pseudopotential(s)

dom of David Vanderbilt's remark, > something to the effect, "Pseudopotential generation is a black art." > > Paolo, can you work your magic? > > Ciao, -Paul > > > ___ > Pw_forum mailing 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/20100825/0d4925d5/attachment-0001.htm

[Pw_forum] Error in ph.out

Dear all QE user I am running my phonon caclculation on parallel machine using 8 processors and there is some error meassage in betwwen the zro.ph.out file. I am a new user. please tell me the possible error in my input file. the error message is : Message from routine mix_potential: f

[Pw_forum] Praseodymium Pseudopotential(s)

Paolo, can you work your magic? Ciao, -Paul -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/22a551e7/attachment.htm

[Pw_forum] ambiguous results with vc-relax

an/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/813f99e3/attachment.htm

[Pw_forum] Res: vc-relax, GGA

> Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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/20100825/62267108/attachment.htm

[Pw_forum] forcing the occupancy of Fe d orbitals

, Gianluca Giovannetti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/b4a62ba8/attachment.htm

[Pw_forum] NEB error

Dear All, I am having a trouble with running NEB calculation. I keep getting "cholesky decomposition error" for the first image during iteration #2 from pzpotrf : error # 1 problems computing cholesky decomposition The problem occurs during the first SCF iteration. What's strang

[Pw_forum] Surface simulation....

Your question is not very clear to me.. I guess you are trying to build your surface unit cell. If it is the 001 surface this is pretty easy since MgO is cubic. If it is a more complex surface (like a vicinal) you might have to take a pen and do some geometric drawing:-) or else write a little pr

[Pw_forum] Local magnetic moment (Padmaja Patnaik)

attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/6dae17a0/attachment.htm