Re: [Pw_forum] valence configuration of Co psp

://ftp.abinit.org/pub/abinitio/Psps/GGA_FHI/27-Co.GGA.ini HTH, Marton -- Materials Science Division Argonne National Laboratory On Sat, Jul 29, 2017 at 12:35 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > The valence configuration was not specified in the original file, so it is

Re: [Pw_forum] Background correction for charged calculations

not really hold, but I hope at least it gives you a good starting point to better understand how to deal with this kind of problem. Cheers, Marton Voros -- Aneesur Rahman Fellow Materials Science Division Argonne National Laboratory On Thu, Jul 20, 2017 at 6:42 AM, Lorenzo Paulatto < lorenzo.pa

Re: [Pw_forum] How simulate atoms of same element with different oxidation number in compounds?

by manually distinguishing between the two Mn sites: just name one type of Mn let's say Mn1 and the other one Mn2 and then use the same pseudopotential for both. Then, you can initialize the magnetization to a different value for the two different species. HTH Marton Voros -- Materials Science

Re: [Pw_forum] relax vs multiple SCF calculations inconsistency

between the two approaches could explain the behavior you are seeing. If you are interested in doing the manual optimization, you could try to relax the molecule with a constraint on the angle with card CONSTRAINTS. HTH Marton Voros -- Materials Science Division Argonne National Laboratory

Re: [Pw_forum] Negative phonon frequencies at gamma point

of those hydrogens and formation of long Si-Si bonds) could be favorable on these tiny clusters, too (similar to the bulk case). Again, I'm not sure if this is indeed the reason but maybe it is worth trying! Cheers, Marton Voros -- Materials Science Division Argonne National Laboratory On Fri, Apr 14

Re: [Pw_forum] intrinsic dipole of (large, anisotropic) molecule

you would have to converge the result with the cell size. HTH, Marton Voros -- Materials Science Division Argonne National Laboratory On Sat, Apr 15, 2017 at 10:38 PM, Christoph Wolf(신소재공학과) < chw...@postech.ac.kr> wrote: > Dear all! > > > > I am currently trying to reproduce

Re: [Pw_forum] A possible bug in epsilon.f90

. I'm not sure whether testing for nspin==4 or noncolin is favored by the developers. Marton On Tue, Feb 7, 2017 at 11:45 AM, Jia Chen <jiachenc...@gmail.com> wrote: > Dear Marton Voros, > > I attached a simple example to this email. And epsilon calculation ended > with &qu

Re: [Pw_forum] A possible bug in epsilon.f90

Can you please be more specific? Do you have an example that you expect to work but has problems? Marton On Feb 6, 2017 11:09 PM, "Jia Chen" <jiachenc...@gmail.com> wrote: > Hi Marton, > > Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1 is > t

Re: [Pw_forum] A possible bug in epsilon.f90

Hi Jia, I don't think there is a bug there. If you go a few lines above in the same file, you find, for example: IF ( nspin == 1) full_occ = 2.0d0 which means that full_occ takes care of the occupations. HTH Marton Voros -- Aneesur Rahman Fellow Materials Science Division Argonne National

Re: [Pw_forum] ESM Charge and Potential Output

Hi Nkosinathi, In recent versions of Quantum Espresso these quantities are printed into a file named prefix.esm1 (see also http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#assume_isolated ). HTH Marton -- Marton Voros Materials Science Division Argonne National Laboratory

Re: [Pw_forum] SG-15 Pseudopotentials local channel

consistent with this. HTH, Marton Voros -- Materials Science Division Argonne National Laboratory Dear PWSCF Users, I am trying to convert SG-15 pseudopotentials -PP- into CASINO format (a popular Quantum Monte Carlo -QMC- code) using upf2casino.x in Quantum Espresso distribution under /upftools

Re: [Pw_forum] Dielectric Constant Using Phonon

in http://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.245309 In particular, check Fig.7. and the related section. Sincerely, Marton Voros -- Aneesur Rahman Fellow Materials Science Division Argonne National Laboratory On Tue, Feb 2, 2016 at 3:45 AM, Kanak Datta <kanakee...@gmail.com>