Re: [Pw_forum] Tutorial: Install QE-GPU binaries in latest ubuntu systems (v. 16.04), Nvidia Cuda 7.5 , Intel MKL and Intel MPI software with NVIDIA cards hardware

Dear Josué, Very nice and detail steps. Thank you! I would like to add that it also works for QE ver 5.3.0 on OpenSUSE 13.2. Supported GPU including: 1) Tesla C2050 2) Tesla C2070/75 3) Titan Z/Black/Original Regards, Rolly On 08/25/2016 04:21 AM, Josue Itsman Clavijo Penagos wrote: Dea

[Pw_forum] Tutorial: Install QE-GPU binaries in latest ubuntu systems (v. 16.04), Nvidia Cuda 7.5 , Intel MKL and Intel MPI software with NVIDIA cards hardware

Dear all, I’m posting the following rather introductory, not professional-level tutorial for Installing QE-GPU binaries In recent ubuntu systems using Nvidia Cuda, Intel MKL, Intel MPI software and NVIDIA GPU kepler-model cards hardware, since i think this might be useful for any of you fellow sci

Re: [Pw_forum] controlling output

See variable "printout" in electrons.f90. Paolo On Wed, Aug 24, 2016 at 3:39 PM, Murray Daw wrote: > I am writing a driver that will call the PWSCF functions numerous times > (~10,000). > It is producing more output than I need. > Is there any way to reduce the amount of output? > I have verbosi

Re: [Pw_forum] error messege igcx

If you are using option "input_dft", check that he value you provided is correct. If not: check the DFT label in the header of pseudopotential files (for UPF files, search for 'Exchange_Correlation') Paolo On Wed, Aug 24, 2016 at 11:49 AM, mohammadreza hosseini < mhr.hosse...@modares.ac.ir> wrote

[Pw_forum] controlling output

I am writing a driver that will call the PWSCF functions numerous times (~10,000). It is producing more output than I need. Is there any way to reduce the amount of output? I have verbosity set to ‘low’ already. I don’t want to turn it off completely, just lower it. Thanks. Best, Murray Daw _

[Pw_forum] x-axis of an emission spectrum

Dear all, please, somebody tell me what comes in the x-axis in order to determine emission spectrum of a system. Regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. ___ Pw_forum

[Pw_forum] error messege igcx

Dear all I am studding electronic and magnetic properties of SnO2 clusters. I have performed relax calculations and now i am doing SCF job using espresso v.5.1. In the scf calculations i get this error : Error in routine set_dft_from_name (1): conflicting values for igcx I have searched

[Pw_forum] phonon.x

Dear all, i am trying to get the emission spectrum of my system. Is it inorder if i use the phonon.x executable ? Kind regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. ___