Re: [Pw_forum] 'd' state pdos for Al

On Thu, 2015-01-08 at 11:53 -0600, Sai Kumar Ramadugu wrote: > > If I run a pseudopotential generation calculation with iswitch=3, then > the ld1.wfc prints the 3d but the ld1ps.wfc does not print the 3d > states and hence the generated UPF does not 3d in section. > So how can I add manually the

Re: [Pw_forum] Electric field in silicene

Well, this is not an expert opinion, but I faced similar problem when I tried to simulate the band structure of graphene on BN under external electric field, and my experience is: startingwfc = 'random' solved the problem. Hope it would work for you too. On Sat, Jan 10, 2015 at 11:41 PM, siham Sa

[Pw_forum] Electric field in silicene

Dear all, I am wanting to get the Dos of silicene under the effect of an external electric field. I have done the scf calculations without electric field , then again did the scf calculation with an electric field included in the z-direction (with value 0.008ua). But the convergence is not ach

Re: [Pw_forum] cluster

Dear Dr. Paulatto Thank's a lot for you helping. Sorry for another question. I want to use 4 systems (4 separate cases) simultaneously. I've connected them to a server by a hub switch. After installing fedora 18 and configuring NFS and password-less SSH, then I've installed (mpich2-1.4.1p1) and

Re: [Pw_forum] *.save not found

> From: paolo.gianno...@uniud.it > To: pw_forum@pwscf.org > Date: Sat, 10 Jan 2015 10:05:59 +0100 > Subject: Re: [Pw_forum] *.save not found > > On Fri, 2015-01-09 at 19:35 +0100, toufik esssakhri wrote: > > > i am using qe-5.0.1, after some scf iterations the jobs stops with > > following erro

Re: [Pw_forum] cluster

On 10/01/15 10:30, raha khalili wrote: > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, >

Re: [Pw_forum] *.save not found

On Fri, 2015-01-09 at 19:35 +0100, toufik esssakhri wrote: > i am using qe-5.0.1, after some scf iterations the jobs stops with > following error : > from pp_check_file : error # 2 > file /home/./*.save not found > what does that means? it means that your file system has

[Pw_forum] cluster

Dear all, I am trying to do a scf calculation in a QE compiled with mpich. Could you kindly help me? Best, Raha *# mpirun -np 6 --host 192.168.196.1,192.168.196.2 /home/khalili/espresso-5.1.1/bin/pw.x -in mw.scf.in | tee mw.scf.out* output: Program PWSCF v.5.1.1 starts on

Re: [Pw_forum] How to improve the precision of phonon calculation?

Dear Yu Hailin In questions like this you should show the SCF input that you use. The negative frequencies show that the crystal is unstable or your calculations are not converged. It can be the numerical parameters of the SCF calculation or the numerical parameters of the phonon calculation. As f