Re: [Pw_forum] Q2R code and phonon at gamma

For gamma point calculation you can directly use dynmat.x for imposition of asr. Prasenjit On 8 August 2015 at 00:30, David Foster wrote: > Dear users, > I calculated phonons at gamma point of a 2*2 supercell of graphene after > vc-relax>scf. > all frequencies are

Re: [Pw_forum] Wrong k-string? in nscf+lelfield

please provide your input file Regards David Foster Ph.D. Student of Chemistry On Fri, 8/7/15, Mojtaba Mirseraji wrote: Subject: [Pw_forum] Wrong k-string? in nscf+lelfield To: Pw_forum@pwscf.org Date: Friday, August 7,

[Pw_forum] Q2R code and phonon at gamma

Dear users, I calculated phonons at gamma point of a 2*2 supercell of graphene after vc-relax>scf. all frequencies are positive. Now, I need to use q2r.x code to impose ASR on them. The ph.x generated one matdyn file which I named it as "graph22G.dyn", but q2r.x code searches for graph22G.dyn0.

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

On Fri, Aug 7, 2015 at 6:08 AM, Mahya Zare wrote: please stop flooding this mailing list with repeated requests of the same kind and particularly stop the extremely rude practice of hijacking threads on completely different topics. > Dear Users > Kindly help me how to

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

On Fri, Aug 7, 2015 at 5:04 AM, Ludwig, Stephan wrote: > Hello, > > I'm using Quantum-Espresso on a cluster. With normconserving > pseudopotentials. I don't have any problems. > > With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240

[Pw_forum] Wrong k-string? in nscf+lelfield

Dear Users I perform lelfield=.true. option in PWSCF (only in nscf) for berry calculations of polarization but unfortunately " Wrong k-string? " error is showed. I do not know how to solve it Regards Mojtaba Mirseraji Ph.D. Candidate Theoretical Condensed Matter Physics Arak Univ. IRAN

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

Whoever you are, you have a problem quite different from mine. Maybe you can open your own discussion with a more suitable name for your subject. When you answer with your question on my question it might happen that no one will care about my question because they might think that it is

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

Dear Users Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=5.411A, C=15.0A, space group fm3m (225) and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not looks ok. Please help me for makes pwscf Whether the position of atoms in the bulk of

[Pw_forum] error: tcp_peer_recv_connect_ack

Hello, I'm using Quantum-Espresso on a cluster. With normconserving pseudopotentials. I don't have any problems. With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240 (I did it just for test purpuses). When I enlarge these parameters to more sensible values (ecutwfc=80,