Re: [Pw_forum] Parallelization

your paralellization environment is okay. Did you run any other paralellized code on your machine sucessfully before? Jiqiang Li >Dear QE users, > > > > > >Can anyone tell me how to do scf calculations in parallel? I have done an scf >calculation on

Re: [Pw_forum] phonon calculation not converge

ts automatic 1 1 1 0 0 0, although both give the same result, but the later does not call the gamma point specific algorithm to speed the calculation. (2)if it can not converge within handreds of electronic steps, reduce the value of mixing_beta or change the mixing_mode. Jiqiang Li 在 2015-

[Pw_forum] charge density

Dear all, can anybody tell me whether the charge density from scf calculation would be overrided in a nscf calculation? Thanks in advance! Jiqiang Li ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] About wavefunction

i_1(r) | psi_2(r) is a real number, which is also checked before by me. However, conjg(psi_1(r)) * psi_2(r) is the array but not a number, and I want to clarify whether the array is real array. 2) We share the same result. Best regards Jiqiang Li Fudan University, China From: Robert Hemb

[Pw_forum] About wavefunction

? ( not only for the gamma point only calculation) Thanks for your consideration! Best regards! Jiqiang Li Fudan University, China ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum