[Pw_forum] 答复: 答复: PW input ibrav = 0

Thank you very much! By changing the order, the code finally runs! All the best, Sky -- Jianqiang (Sky) ZHOU European Theoretical Spectroscopy Facility Institut des NanoSciences de Paris (INSP)

[Pw_forum] calculating atoms oxidation states

Dear all,Does anyone have tried to used Jiang, Levchenko and Rappe’s method to calculate oxidation state of atoms?  (Phys. Rev Letters, 108, 2012, 166403.In brief, the formula is N=V/e \Delta(P) x R /R^2,where N, V, e, \Delta(P) and R are the oxidation state, cell volume, electron charge, change

Re: [Pw_forum] Problems computing cholensky

I often see exactly this error when the number of MPI processes used is close to or greater than nr3 of the FFT grid. In those cases, dividing up the MPI via -ntg or using a mixture of MPI & OMP to get the MPI count down is often helpful for me. Best Kirk ECE Department Boston University On

Re: [Pw_forum] 答复: PW input ibrav = 0

The order is different and there is Hubbard_U(1) set in both inputs. In one case refering to to Ti d orbitals in the other case it is refering to Se; for which the program should actually stop, because it is not no l is defined and the program sets l the index to -1.The program is possibly writing

Re: [Pw_forum] 答复: PW input ibrav = 0

The order of atom types is not the same (which is not without consequences in a DFT+U calculation). On Mon, Feb 26, 2018 at 3:57 PM, Zhou Jianqiang wrote: > Dear Paolo, > > > I really did not find anything else different... Here I attach the result > from a vimdiff. > >

Re: [Pw_forum] PW input ibrav = 0

Hello Can you please provide more details, like which pseudopotentials you are using, and also the ATOMIC POSITIONS? Thank you Manjusha Postdoctoral Researcher Department of Chemistry University of Paderborn, Germany On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang

Re: [Pw_forum] PW input ibrav = 0

The error you get cannot come from ibrav, a, c, cell_parameter. Please do a "diff" of the two inputs and you will find something else. On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang wrote: > Dear Developers, > > > I have a problem when setting ibrav = 0. I did two

[Pw_forum] PW input ibrav = 0

Dear Developers, I have a problem when setting ibrav = 0. I did two tests and the only differences between the two are: 1. ibrav= 4, celldm(1)=6.6893, celldm(3)=1.697, 2. ibrav = 0, A = 3.53600 , CELL_PARAMETERS {alat} 0.866025403784439 -0.500

Re: [Pw_forum] Documentation for fd_ef.x

The phonon code supports nonlocal vdW XC (e.g. vdw-DF) and DFT-D2 (Grimme); does not support Tkatchenko-Scheffler, XDM, DFT-D3 Paolo On Mon, Feb 26, 2018 at 12:01 AM, Robert Wexler wrote: > Dear Lorenzo, > > Thanks for your reply. > > Which version would that be? I was

Re: [Pw_forum] how to collect dvscf files?

Dear Hari, There is no automatic way to do it, it quite simple in practice: you can do it alat byte level, or from fortran. If your final file size is N bytes and you have M modes you take the first N/M bytes from the node that computed the first mode, and so on. The final file size is the size of

Re: [Pw_forum] Problems computing cholensky

Hi, Thanks all for the response. I tried to run Will DeBenedetti's script for his anatase (001) slab and the calculation runs without an error (on 4 nodes and 20 cores per node). I don't understand though why his script does run and mine does not. Does anybody has an idea about this? I also

Re: [Pw_forum] Documentation for fd_ef.x

On 02/26/2018 12:01 AM, Robert Wexler wrote: > Which version would that be? I've checked the current development version, but honestly only the comment at the beginning of phonon.f90, it claims to support DFT-D2, I would guess that WDV-TS would come with it, but either I'm wrong or the check