Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction

Dear Professor Luiz, Thank you for your response. I have a couple of more questions. >It gives you the expectation values of the spin operator. >Simply put, "lsigma = 1,2,3" gives you the three orthogonal components of the >spin vector. I'm repeating this just for clarity. So, "lsigma =

Re: [QE-users] MPI problem when parallelizing with more than 12 cores

After two independent reports of a similar problem, several tests and a considerable amount of head-scratching, I came to the conclusion that the problem is no longer present in the development version (to be released as v.7.2 no later than this week). For more explanations, see issue

[QE-users] using mpirun -np with pwtk script

--==d26340480031015718=MIME-Version: 1.0 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Hello everyone, I would like to ask you, if it were possible to use mpirun -np for parallel computation, while using pwtk script to run my calculations.

Re: [QE-users] using mpirun -np with pwtk script

Hi, you can add: prefix "mpirun -np X" to your pwtk script (where X is the number of processors); this can also be specified in your local ~/.pwtk/pwtk.tcl file so that you don't have to add it to every script when running on a particular machine For more details see:

Re: [QE-users] using mpirun -np with pwtk script

On Wed, 2023-03-22 at 13:45 +0100, Matic wrote: > Hi, > > you can add: > > prefix "mpirun -np X" > > to your pwtk script (where X is the number of processors); > this can also be specified in your local ~/.pwtk/pwtk.tcl file so > that you don't have to add it to every script when running on a

[QE-users] Finite Homogeneous Electric Field relaxation

Dear Users, I am interested in conducting a relax calculation while I am applying a finite homogeneous electric field Like in this paper (https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602) calculation = 'relax' etot_conv_thr = 1.00d-05 forc_conv_thr =

Re: [QE-users] Finite Homogeneous Electric Field relaxation

Dear Paolo, Thank you for your response, I was wondering if is QE using internally CPMD. I am using Piz-Daint QE, and I get this error Could someone tell me why I get this error? Is it because QE is calling CPMD for this, and I dont have access to CPMD? Best Andres > On 22 Mar 2023, at

[QE-users] Can not perform multiple optimization calculations

Hi All, I am using QE for 1.5 years and calculating phonon frequencies for isotopic molecules. I am using a server in my Institute and I am running jobs in parallel with mpi enabled through qsub using PBS job scripts. The problem is when I run multiple optimization jobs for pw.x only one of

Re: [QE-users] using mpirun -np with pwtk script

--==608408229321838746=MIME-Version: 1.0 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable I added the prefix to the source file, worked like a charm. Thank you, have a nice day > ** Wed, 22 Mar 2023 14:01:00 +0100 -

Re: [QE-users] Can not perform multiple optimization calculations

On 22/03/2023 14:50, Chirantan Pramanik wrote: The problem is when I run multiple optimization jobs for pw.x only one of them completes and others stop in between at random places without finishing. you can run as many pw.x jobs as you want, but you need to set a different "outdir" for

Re: [QE-users] Problem to get epsilon.out

On 21/03/2023 19:05, Md. Jahid Hasan Sagor wrote:      from grid_build : error #         1      USPP are not implemented Would anyone please help me to find out the problem I made? it is explained in the error message: epsilon.x does not work with USPP (ultrasoft pseudopotentials) --