[Pw_forum] command line for pwo2xsf.sh

Dear QE users,What command line should I use to run pwo2xsf.sh?I tried this but not success:pwo2xsf.sh --animxsf|-a file.out sc.out  Best,JaretASU___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] imaginary frequency at extended Q point

Try reducing the tr2_ph parameter. 1D-11 is too high. I have had similar problems in the past and it was solved by reducing tr2_ph. I would suggest trying 1D-13 or 1D-14. -Sridhar Purdue University On Mon, Oct 19, 2015 at 9:36 PM, 潭影空人心 <774729...@qq.com> wrote: > Dear all, >I used nq1 = 2,

[Pw_forum] imaginary frequency at extended Q point

Dear all, I used nq1 = 2, nq2 = 2, nq3 = 2 and nq1 = 4, nq2 = 4, nq3 = 4 ,respectively, to do a phonon calculation. There is no imaginary frequency at the calculated Q points, but after calculations of Q2R and MATDYN, imaginary frequencies appear near GAMMA point(not GAMMA point). My

[Pw_forum] SCF Calculation

Dear all users, Can anyone tell me what the least needed parameters to do scf calculations in quantum espresso are? I would really appreciate it. Thank you, Amir ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] MD with manual velocities and printing of updated velocities

Dear QE users, I checked entire manual and keywords list of pw.x, there is nowhere information about manual entering of atomic velocities in the input file, If necessary sometimes. Moreover, I have seen dynamics_module.f90 file, it is shown that velocities are initialized from Maxwell-Boltzmann