Is that OK to set nstep=1 for the nscf step of el-ph ?

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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shaoziji
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Joined: Sat Jan 09, 2016 4:57 am

Is that OK to set nstep=1 for the nscf step of el-ph ?

Post by shaoziji » Sun Aug 21, 2016 8:40 am

Dear all,
I am following the example about the el-ph calculation given by abinit. In the example teph_1.in, the calculation was devided into scf part and nscf part for each q point, the example set the nstep=1 for the nscf step. Is that ok to keep this nstep when I do the other calculation? I saw the output file and found out that the phonon freq of scf calculation(nstep=800) is positive but the freq of the nstep is negative, will this ok for the real calculation ?

Thank you

Shao

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