[Pw_forum] extending a previous run

.179629588 Zn 0.518669959 0.461130535 0.451741614 Zn 0.255643233 0.281816920 0.236304480 Zn 0.707675339 0.701477941 0.737335773 K_POINTS gamma ! gamma point only -- -Adwait Mevada Ph.D. Student, Gujarat University, Ahmedabad, Gujarat,India. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] better phonon parallelization

n zone for hcp structure also an hcp? 24 Sym. Ops., with inversion, found Computing dynamical matrix for q = ( 0.000 -0.5773503 0.000 ) 9 Sym.Ops. (with q -> -q+G ) Thanks & Regards, Adwait Mevada, Ph.D. Student, Gujarat University, India. -- -Ad

[Pw_forum] Interatomic potential

Dear QE users, I have simulated Mg70Zn30 using pwscf code. I would like to know if it is possible to extract interatomic potential from my simulation files. If so how do I go about it. I am using 5.0.2 version. Thanks in advance for your help. Adwait Mevada Ph.D. student, Department of Physics

[Pw_forum] convergence for CaMg2

Dear All, I am trying to find optimal ecutwfc for CaMg2. As a first step i varied ecutwfc from 30-150 but i found that energy was fluctuating I cannot decide what to set for ecutrho if my ecutwfc is fluctuating , what can be the reason for this? any help in this regard is appreciated. note : i am

Re: [Pw_forum] convergence for CaMg2

t; (e.g. 8). > > Giovanni > > > On 23 Oct 2015, at 17:05, adwait mevada wrote: > > > > Dear All, > > I am trying to find optimal ecutwfc for CaMg2. > > As a first step i varied ecutwfc from 30-150 but i found that > > energy was fluctuating > > I ca

Re: [Pw_forum] convergence for CaMg2

has higher number of Kpoints compared to ecutwfc=80 Ry and also consumes more time what do you suggest or will data from 10x run be more conclusive? Thanks for your help. Adwait Mevada, Ph.D. Student, Gujarat University, Gujarat, India. On Fri, Oct 23, 2015 at 9:09 PM, adwait mevada wrote: >