[Pw_forum] Magnetization and type of run

Hello,Magnetization should be run on relax or vc-relax, because each case gives me different value. Regards, Jaret ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] vc-relax (not orthogonal operation)

On Mon, Sep 28, 2015 at 11:03 PM, Sohail Ahmad wrote: > cell_dofree = 'xy' > you cannot use this option: it breaks hexagonal symmetry. Paolo -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax

Re: [Pw_forum] vc-relax (not orthogonal operation)

Dear Sohail Ahmad using *nosym=.true*. in can solve the problem. But I dont know it is suitable or not. Regards 2015-09-29 0:03 GMT+03:00 Sohail Ahmad : > Dear QE users, > I am using vc-relax first time to get the optimised structure of MoS2 > monolayer. > I

[Pw_forum] vc-relax (not orthogonal operation)

Dear QE users, I am using vc-relax first time to get the optimised structure of MoS2 monolayer. I believe the symmetry is breaking in the second step due to relaxation in x and y direction it is changing the number of k-points. What is the solution ??? (Somebody suggested a bigger cell with

[Pw_forum] wrong representation error in PH

Dear PW community, I have the following error Error in routine set_irr_sym_new (511): wrong representation That I cannot get rid off while trying to do a phonon calculation. My PH input -- recover = .true., prefix = 'x', fildyn = 'x.dyn', ldisp= .true., epsil=

Re: [Pw_forum] Version 5.2.1 for the PP program

Dear Filippo, Thanks for your helpful comments. We have openmpi version 1.6-intel and the compiler version is intel-2012-lp64. Please let me know if more details are needed. I did edit the partialdos.f90 file to remove the advance="NO". So far, we have found the 5.2.1 version

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

On Mon, Sep 28, 2015 at 9:24 AM, 张满红 wrote: > > [mhzhang@localhost tests]$ ./check-pw.x.j > Checking atom-lsda...application called MPI_Abort(MPI_COMM_WORLD, 1) - > process 0 > FAILED with error condition! > Input: atom-lsda.in, Output: atom-lsda.out, Reference:

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

sorry, that was a mistake please ignore the email below Manuel Dr Manuel Pérez Jigato, Chargé de Recherche Luxembourg Institute of Science and Technology (LIST) Materials Research and Technology (MRT) 41 rue du Brill L-4422 BELVAUX Grand-Duché de Luxembourg Tel (+352) 47 02 61 - 584 Fax (+352) 47

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

Mr Hym please pick up a time for wednesday 30 september At the moment I am available the whole day, but it would be best to know in advance the time, just to avoid not being able to attend due to last minute meetings at my work (unavoidable) Dr Manuel Pérez Jigato, Chargé de Recherche Luxembourg

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

Dear Zhang Maybe there is nothing wrong, you chose a MPI version, but your aministrator may not allow you to directly run it in the front-end. Just try to submit a parallel job and see if it end normally. Sincerely PangRui -- 庞瑞(PANG Rui) South University of

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

Dear all, I am new here and a bignner to use QE. I just installed QE5.2.0 in my computers. My linux OS is RHLnix 6.5. I use Intel composer xe 2015: icc, ifort, MKL and MPI. 1) The following is the output from RHLinux 6.5 for ./configure CC=icc FC=ifort MPIF90=mpiifort: configure

Re: [Pw_forum] Version 5.2.1 for the PP program

Dear Natalie, which version of intel compiler? We need to track these information to fix backward compatibility and increase our testing coverage. Anyway, if needed I can generate a patch to revert only these specific issue within the next 24h. -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO