[Pw_forum] ibrav=3 crystal axes

Dear all, I have a question regarding ibrav=3 crystal axes, which are reported as v1=(a/2)(1,1,1), v2=(a/2)(-1,1,1), v3=(a2/2)(-1,-1,1) Should these be rather: v1=(a/2)(-1,1,1), v2=(a/2)(1-,1,1), v3=(a2/2)(1,1,-1) ? I encountered this problem when I performed an scf simulation on a Molybdenum

Re: [Pw_forum] QE installation with OpenMPI

On Jan 24, 2017, at 9:51 AM, Aldo Ugolotti wrote: > I am not relying on Intel compiler, I only have gfortran for now, but I just > changed the flags accordingly like FC=gfortran CC=gcc, but I still have > issues. If you do not have Intel compilers installed, just

[Pw_forum] K-Points problem in scf calculation

Sir,I am trying to calculate the band structure of ZnO doped with Cobalt. While doing SCF calculation i am encountering a problem. First i did calculation by using K points automatic 6 6 4 and from scf.out i used k points and edited the scf.in file (47 K points).when i tried to run the scf

Re: [Pw_forum] QE installation with OpenMPI

Dear Paolo and Amer, the parallelization environment is (correctly?) detected by the configuration script. I am not relying on Intel compiler, I only have gfortran for now, but I just changed the flags accordingly like FC=gfortran CC=gcc, but I still have issues. Regards, -- Aldo Ugolotti

Re: [Pw_forum] QE installation with OpenMPI

Dear Aldo Try this ./configure  --enable-parallel MPIF90=mpiifort --with-scalapack=intel -- Amer HAMZAOUI Departement of physics UFAS1 - ALGERIA -- Le Mardi 24 janvier 2017 17h28, Aldo Ugolotti

Re: [Pw_forum] QE installation with OpenMPI

On Tue, Jan 24, 2017 at 5:25 PM, Aldo Ugolotti wrote: > ./configure FC=mpifort F77=mpifort CC=mpicc try "./configure MPIF90=mpiifort FC=ifort CC=icc" Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208,

[Pw_forum] QE installation with OpenMPI

Dear QE users, I am trying to install QE on a parallel machine; I have already compiled the OpenMPI(v 2.0.1) library and tested it with some simple codes without problems. When I compile QE by this command: ./configure FC=mpifort F77=mpifort CC=mpicc I get this warning message: checking

Re: [Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

Dear Dr. Iurii Timrov, Thanks for the reply. "The two codes (Lanczos and Davidson) must give you the same absorption spectrum (when both are converged)." How to check the convergence for both the codes ?? I was checking the optical absorption spectra for CH4 molecule