Re: [Pw_forum] QE-GPU (installation)

Finally I installed software and libraries you suggested (*openmpi, FFTW, Intel® math kernel library (MKL) library*) >From my server architecture and GPU configuration, what you suggest the best choice for algebra libraries *ScaLAPACK or MAGMA?* Thanks in advance Regards Phanikumar On

Re: [Pw_forum] Fatal error in PMPI_Group_incl, possibly related to ScaLAPACK libraries

Paolo, Thank you for the response. I am running the code using module purge export OMP_NUM_THREADS=1 export PSM_RANKS_PER_CONTEXT=4 module add compilers/intel/2015_cluster_xe #mpirun -ppn ${SLURM_NTASKS_PER_NODE} -n ${SLURM_NTASKS} /home/r/rch/espresso/openMP_EXE/pw.x -npools 4 -ntg 2 -in

Re: [Pw_forum] Fatal error in PMPI_Group_incl, possibly related to ScaLAPACK libraries

I am not convinced that the problem you mention is the same as yours. In order to figure out if the problem arises from Scalapack, you should remove __SCALAPACK from DFLAGS and recompile: the code will use (much slower) internal routines for parallel dense-matrix diagonalization. You may also try

Re: [Pw_forum] spin-orbit interaction + pressure

Dear Maksim, In some extent I satisfied by those curves. Now I need get accurate calculations of structure, because for this case I have cell volume different from both those authors and hence mine is mistakenly. Does my input allow get accurate geometry optimization? Thanks in advance.

Re: [Pw_forum] Fwd: qe-6.0 pw_export.x error

Please replace line 820 in PP/src/pw_export.f90: CALL init_us_2(npw, igk_k(1,ik-iks-1), xk(1, ik), vkb) with: CALL init_us_2(npw, igk_k(1,ik-iks+1), xk(1, ik), vkb) I am not sure it will work, but I am sure it cannot work the way it is Paolo On Tue, Dec 6, 2016 at

[Pw_forum] Fwd: qe-6.0 pw_export.x error

Dear all, When I try to test the pw_export.x to export the wavefunction of Example/PW/example01 in qe-6.0, I found the " forrtl: severe (174): SIGSEGV, segmentation fault occurred." The 5.4.0 version can give the right S|psi> and |psi>, which are the same due to the NORM conserve pseudo

Re: [Pw_forum] QE-GPU (installation)

On Dec 6, 2016, at 4:50 AM, Phanikumar Pentyala wrote: > Initially I written my GPU was Tesla K40, but it is not. Actual series name > was NVIDIA Tesla K40m. Sorry for that, that was my mistake Not a difference between the two apart the cooling. > If I try compilation

Re: [Pw_forum] tot_charge in nano structures

Dear Zara, please consider adding your affiliation. Concerning your problem: apart from the paper cited by Mostafa, you might have problems with charge spilling into the vacuum, look, e.g., at this paper: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.045121 Regards, Thomas On

Re: [Pw_forum] tot_charge in nano structures

Dear Zara, Have a look at : http://journals.aps.org/prx/abstract/10.1103/PhysRevX.4.031044 Regards, Mostafa MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum