[Pw_forum] How to choose ecutwfc value?

Dear qe users, I'm a qe beginner, therefore, came up with a simple question. If i have to study the interaction of Li/Na with graphene, so in this case how will i choose the ecutwfc value? Should i do a convergence test w.r.t ecutwfc for pure graphene or I must check the convergence of Li

Re: [Pw_forum] version.f90 not found durin installation of qe-6.2

Hi Paolo, El 06/10/2017 a las 10:59, Paolo Giannozzi escribió:  $ grep finclude make.inc IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I../include/ -I/opt/intel/mkl/include is $(TOPDIR)/FoX/finclude there, and does it contain compiled modules? I see the cause of this

Re: [Pw_forum] phosphorene monolayer

Thank you Dario. Sent from my iPhone > On Oct 6, 2017, at 3:27 AM, dario rocca wrote: > > Dear Gautam, > it is not a problem to start from the experimental bulk structure since the > monolayer structure is not that different. > You should visualize your input file with

[Pw_forum] Difficult to reach final path in NEB calculation

Dear QE community, I am using neb.x to calculate minimum energy path for CO reaction on Fe(100), but found the run is difficult to reach the final path. The errors (shown below) are still large even after 32 iterations. Is it a problem regarding parameters setting in the input file? I need

Re: [Pw_forum] version.f90 not found durin installation of qe-6.2

On Thu, Oct 5, 2017 at 8:18 PM, José C. Conesa wrote: The point is that after running ./configure the file disappears; one does > not expect that configure would do such thing. > "configure" itself doesn't, but the "./configure" script that calls the true "configure"

Re: [Pw_forum] phosphorene monolayer

Dear Gautam, it is not a problem to start from the experimental bulk structure since the monolayer structure is not that different. You should visualize your input file with Xcrysden. You would see that you don't have the correct geometry to start with. Best, Dario On Thu, Oct 5, 2017 at 11:24

[Pw_forum] wannier center from midpoint.out

how to obtain wannier centers from the output file generated using midpoint.x ? -- *Nayana Devaraj* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum