electron-phonon interaction
Posted: Mon Dec 12, 2022 2:52 pm
I am trying to follow theTutorials about el-ph interaction , I got two questions.
As is said in tutorial , I got databse of el-ph matrix . I noticed that el-ph matrix is gauge dependent, I wonder whether the gauge in el-ph matrix in database is consistent with the nscf calculation results. Apart from el-ph matrix , I also have the same question about the exciton wavefunction ,dipole matrix :are they all in the same gauge?
The second question is the Tutorials about el-ph interaction is carried out without SOC , it runs well. But when I included SOC in the calculation, I encountered a problem in DVSCF step.ph.x wil print '' el-ph coefficient calculation disabled in nocolinear/spin-oribt cases '' and stop.
What should I do to get el-ph matrix with SOC.
As is said in tutorial , I got databse of el-ph matrix . I noticed that el-ph matrix is gauge dependent, I wonder whether the gauge in el-ph matrix in database is consistent with the nscf calculation results. Apart from el-ph matrix , I also have the same question about the exciton wavefunction ,dipole matrix :are they all in the same gauge?
The second question is the Tutorials about el-ph interaction is carried out without SOC , it runs well. But when I included SOC in the calculation, I encountered a problem in DVSCF step.ph.x wil print '' el-ph coefficient calculation disabled in nocolinear/spin-oribt cases '' and stop.
What should I do to get el-ph matrix with SOC.