[Pw_forum] QE 6.2 + Environ 0.2

Hi everyone, I have been attempting to assist one of our researchers in using QE with environ. I've successfully compiled QE 6.2 using the following: Intel compiler 17.0.2 Intel MPI 2.174 Intel MKL 2.174 And used the following: ./configure --enable-environment --enable-parallel

[Pw_forum] interview with Paolo Giannozzi

Dear All, in case you've missed it, this is an interview with Paolo Giannozzi on the recent QE paper: https://jphysplus.iop.org/2017/10/30/advanced-capabilities-for-materials-modelling-with-quantum-espresso/ Ot is also the featured article on JPCM Computational and Experimental Methods page

Re: [Pw_forum] cppp.x not working with intel compiler

On Wed, Nov 1, 2017 at 3:42 PM, Zeeshan Ahmad wrote: (complete error attached): > complete and completely useless: for reasons I ignore, the traceback does not point to the line of code where the error occurs (compiler options -g -traceback should allow that). You might try to

Re: [Pw_forum] question regarding nbnd option

Dear Bhushan, It refers to valance electrons here. Cheers On Wed, Nov 1, 2017 at 10:54 AM, B S Bhushan wrote: > Dear experts, > > In the manual it was given as, > *Default:* for an insulator, nbnd >

Re: [Pw_forum] estimated scf accuracy

On Wed, Nov 1, 2017 at 1:26 PM, Krishnendu Mukherjee < krishnendu.mukherjee...@gmail.com> wrote: What does "estimated scf accuracy" mean? > it is an estimate of the error on the energy due to incomplete self-consistency Paolo > Is there any documentation where we can get the

Re: [Pw_forum] nbnd

Dear Bhushan Valence electrons. The value is also printed at the beginning of the pw.x output HTH Giuseppe B S Bhushan ha scritto: > Dear experts, > > In the manual it was given as, > *Default:* for an insulator, nbnd >

[Pw_forum] question regarding nbnd option

Dear experts, In the manual it was given as, *Default:* for an insulator, nbnd = number of valence bands (nbnd =* # of electrons* /2);

[Pw_forum] cppp.x not working with intel compiler

Dear users and developers,I succeeded in compiling and running cp.x using intel libraries and impi (intel-mpi) for qe-6.1 and qe-6.2. However, in both versions cp.x works but the post processing does not work i.e. cppp.x gives an error starting with (complete error attached): *** Error in

[Pw_forum] estimated scf accuracy

Respected members, What does "estimated scf accuracy" mean? Is there any documentation where we can get the definition/explanation of different terms that is used in pw.x and output files? Thanking you, Best regards, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML,

[Pw_forum] revPBE + vdW-df-c09x

Dear QE users, Can we use vdW-DF-c09x with revPBE pps or we need to build vdW-DF-c09x pp? Previously, I was told that no one generate PPs with vdW-df and in the funct.f90, I haven't found even a closer functional. Thanks Regards Saif Department of physics, UFJF, Brazil

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

This problem seems to arise if the moments go to zero (low spin solution). Perhaps it is dividing by zero (or a small number) as the moments decrease. With a large moment (high spin solution) the stresses seem to converge fine with -D__SPIN_BALANCED. --- Ronald Cohen Extreme Materials