[Pw_forum] relaxation of doped system

Dear users and developers: I'm studying SnSe doped with Cu, first I do the vc-relax for SnSe of unitcell.  After relaxation, I built a 1*2*2 supercell (32 atoms), then I changed one Sn atom into Cu and do the vc-relax again, My question is should I do the vc-relax again after doping?  The pro

Re: [Pw_forum] Resuming Electron-phonon calculations after calculation's unintentional end

You can set recover = .true. to restart the calculation. Sridhar Purdue University On Sat, Apr 30, 2016 at 4:57 AM, Hüseyin Yasin Uzunok < hyuzu...@sakarya.edu.tr> wrote: > Dear All, > While I was calculating dynamical matrices an accident has occured and i > ended unintentionally at the 25th mo

[Pw_forum] (no subject)

Hi There, I have been trying to run a neb.x calculation with methanol bond breaking i the zeolite micropore ( the system is composed of 120m atoms). I keep getting the error below %% task # 0 from rdiagh

Re: [Pw_forum] Data arrangement in cube file generated by QE

Dear Reza [affiliation?], If you have not found it yet, please see for example the official documentation at Gaussian.com, or http://paulbourke.net/dataformats/cube/ seems to be very good. It is "funny" that the three loops over the grid are in the "wrong" order, or let us say that in the o

[Pw_forum] PWCOND example

Hi All, I was running the example from Alexandre Smogunov's Home Page titled 'Monatomic Ni wire with a spin reversal'. The leadup.in and leaddown.in files ran successfully but the scat.in file gave the error of which I have attached a screenshot. Has it something to do with the configuration of my

Re: [Pw_forum] error in restarting pw.x

I think this thread is of such importance that it deserves to be part of the F.A.Q. section of the code. Optimal restart of pw.x to do relax or vc-relax calculations was always vague to me. Thanks a lot of clarification , Prof. Giannozzi ! Mostafa Youssef MIT __

Re: [Pw_forum] Error with post-processing for CP calculations

The "true" file name in CP is "outdir"/"prefix"_"ndw", where ndw is a number specified in input (62 in your case). See CPV/example/Restart_example/ Paolo On Sat, Apr 30, 2016 at 6:02 PM, Eduardo Cisternas < eduardo.cister...@ufrontera.cl> wrote: > Dear QE users: > > I have performed Car-Parrinel

[Pw_forum] Error with post-processing for CP calculations

Dear QE users: I have performed Car-Parrinello calculations in QE v5.1.1 for thiols over Au111 surface. The first part of control section of the input file is: + &control title = 'd2tiofeno_b0', calculation = 'cp', disk_io = 'high' pseu

Re: [Pw_forum] error in restarting pw.x

Got it! Thanks Paolo. :) Federico IORI Marie Curie Fellow Laboratoire de Physique des Solides Bâtiment 510 - Rue André Rivière 91400 Orsay - Mensaje original - De: "Paolo Giannozzi" Para: "PWSCF Forum" Enviados: Sábado, 30 de Abril 2016 16:52:41 Asunto: Re: [Pw_f

Re: [Pw_forum] error in restarting pw.x

restart_mode='restart' is only for interrupted runs. If you want to start a structural minimization from the results of a previous scf run, you should use startingwfc and startingpot ='file'. In principle restart_mode='restart' should also work, but due to a bad design choice done years ago (there

[Pw_forum] number of k-points

Dear Developers and Users, I work on clusters (no periodic system). I want to calculate wave function at gamma and gamma+q that q is very small. For gamma, it is OK. But for gamma+q (for example q=0.05 in the x direction), I set K_POINTS card like this K_POINTS crystal 1 0.05 0.0 0.0 1 It is

[Pw_forum] error in restarting pw.x

Hi all. I did a 'scf' run with pw.x (QE_5.4.0) and now I tryed to restart it to relax the coordinates ('relax' run). I am using restart_mode='restart' wf_collect=.true. (since I changed the number of proc from one run to the other) and do not specified startingpot and startingwfc I obta

[Pw_forum] Resuming Electron-phonon calculations after calculation's unintentional end

Dear All, While I was calculating dynamical matrices an accident has occured and i ended unintentionally at the 25th mode. So I need to resume the calculation where it ended before, but i couldn't find it how. Could you help me to resume the calculation? My input file is mentioned below. Yours.