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

Dear Marton! Thank you for your very helpful reply with respect to the Makov-Payne correction and convergence with cell size. I was able to calculate a wide range of dipole moments for simple molecules (Water, formaldehyde, chlorobenzene...) with excellent agreement (~1-2% deviation to

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

Hi Máximo, In my experience, especially when dealing with spinel LiMn2O4, you also need to address the Jahn-Teller instability induced by Mn3+. If you slightly distort the spinel unit cell then the two different Mn sites (formally 3+ and 4+) will naturally emerge during relaxation (of course, you

Re: [Pw_forum] relax vs multiple SCF calculations inconsistency

Hi S. Arash Sheikholeslam, I'm not sure this is the problem but from what you described my understanding is that when you scan that angle manually you don't optimize the other degrees of freedom. On the other hand, when you relax the molecule, all degrees of freedom are relaxed. This discrepancy

[Pw_forum] relax vs multiple SCF calculations inconsistency

Hi, I've posted this question before but wasn't successful in getting an answer. I have a molecule ((OH)3ZrOSi(OH)3) and I want to find the equilibrium angle of ZrOSi. The equilibrium angle that I get with a "relax" calculation differs a lot from the result I get by increasing the angle and

[Pw_forum] Phonon with orbital character

Hi, does anyone know how to plot phonon dispersion or phonon DOS with orbital/atomic characteristics? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

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

Indeed! At the very least, use DFT+U, and/or explore hybrid functionals. DFT+U+V seems to be very promising, but it's not in the code there. nicola On 17/04/2017 15:36, Ary Junior wrote: > Hi, > > Search for "constrained DFT" and you will find some documents

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

Hi, Search for "constrained DFT" and you will find some documents that would be useful for you, like this one http://theossrv1.epfl.ch/Main/OxidationStates Ary Ferreira FAPESP postdoctoral fellow UFSCar - Brazil On Sun, Apr 16, 2017 at 1:06 PM, Máximo Ramírez wrote: >