[QE-users] ibrave=-12

​Dear all, Does crystal_b wok for ibrave=-12? Best Regards Fariba Nazari IASBS ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has

[QE-users] different file for plot_num=1 in old(6.3) and new(6.4.1 )versions

​Dear all, The output file for plot_num=1 by running pp.x with quantum esperesso 6.4.1 is different from older versions. I did check it in WorkFct_example. For plot_num=11 the obtained files are the same but they are different with plot_num=1. Would you please let me know what is the

[QE-users] Environ/e-fermi

​Dear All, hi, I run the scf and nscf calculation for the following input with – environ. The fermi energy of the scf calcultion is almost 2 times of the nscf with --environ. Would you please let me know the diference? regards Fariba IASBS calculation = 'nscf', pseudo_dir ='./pseudo',

[QE-users] Environ-Crash

Dear All, I wish to run pw.x with --environ for 2D graphene sheet. The job Crashes by the following error. Would you please let me know What does it mean? "Error in routine update_environ_charges (1): Inconsistent integral of total charge" Regards Fariba IASBS On Sun, 04/11/2018

Re: [QE-users] Problem with the order of introducing atoms

​Hi, What a bout the Cell Parameters? Regards Fariba IASBS On Sat, 22/09/2018 10:35 AM, Mohammad Alidoosti wrote: > Dear all > > I am doing the SCF calculations of hexagonal InSe using QE 6.2.1, which consist of four atoms (2In+2Se). When I changed the order of introducing atoms in the

Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution

According to the error: Add lspinorb=.true. to the input Regards Fariba IASBS On Mon, 27/08/2018 09:13 AM, Hüsnü Kara wrote: > Dear Users, > > My *.in file is following: > > &&& > > calculation = 'scf' >

Re: [QE-users] (no subject)

Hi I have run the in put on my mac with no problem. The only change was the introducing the path for out directory. outdir = '/Users/./tmp' , regards Fariba IASBS On Fri, 24/08/2018 08:00 PM, Dan Gil wrote: > Hi, > > I am using pwscf v6.3, and running into