Thank you very much for the response. I understand that this topic isn’t recent but I would still appreciate if you could consider the following:
temperature_final.py, I don’t think the SOC would not work by default:
This segment in
occtmp = EIGR2D.nsppol*EIGR2D.occ[:,:,:]/2 # jband # should be 1 !
delta_E_ddw = N.einsum('lij,k->lijk',eig0[:,:,:].real,N.ones(EIGR2D.nband)) - \
N.einsum('lij,k->likj',eig0[:,:,:].real,N.ones(EIGR2D.nband)) - \
N.einsum('i,ljk->ljik',N.ones((EIGR2D.nband)),(2*occtmp-1))*smearing*1j # spin,ikpt,iband,jband
ddw_tmp = N.einsum('ijkln,lm->mijkn',ddw_addQ,2*bose+1.0) # itemp,ikpt,iband,jband,ispin
ddw_add = N.einsum('ijklm,mjkl->imjk',ddw_tmp,1.0/delta_E_ddw) # temp,spin,ikpt,iband
delta_E = N.einsum('lij,k->lijk',eig0[:,:,:].real,N.ones(EIGR2D.nband)) - \
N.einsum('lij,k->likj',eigq.EIG[:,:,:].real,N.ones(EIGR2D.nband)) # spin,ikpt,iband,jband
delta_E_sm = N.einsum('i,ljk->ljik',N.ones((EIGR2D.nband)),(2*occtmp-1))*smearing*1j # spin,ikpt,iband,jband
num1 = N.einsum('ij,mkl->mkijl',bose,N.ones((EIGR2D.nsppol,EIGR2D.nkpt,EIGR2D.nband))) +1.0 \
- N.einsum('ij,mkl->mkijl',N.ones((3*EIGR2D.natom,ntemp)),occtmp) # spin,k,mod,temp,band # bef was (imode,tmp,band)
deno1 = N.einsum('mijk,l->mijkl',delta_E,N.ones(3*EIGR2D.natom),dtype=N.complex)
Has a problem with SOC, since occupations are 1 per band (instead of 2) so this array
occtmp gets filled with 1/2 which results division with 0 in
delta_E_ddw becomes zero.
I suspect that line is related to eq (15) and (16) in Ponce2015. There the
1j*smearing is the ad-hoc parameter of numerical nature
i*delta inferred as finite lifetime. So, the
occtmp variable is an array over states that takes 1 for occupied and 0 for unoccupied in nonSOC case (0.5 and 0 for SOC) so the
delta_E_ddw would suggest that
i*delta changes sign in equations (15) and (16) from + to - for unoccupied states. I am confused why is that the case?
delta_E_ddw and other places where it occurs can remove this division with 0, when dealing with SOC case. Since I am only interested in temperature dependence, that takes only the real part of temperature dependent renormalization
delta Epsilon for adiabatic/dynamic case of R.I.A. , I guess the sign of
i*delta shouldn’t be an issue?
There is a part of
rf_final.py the code that calculates average renormalization for degenerate states
def make_average that for SOC should consider 4-fold degenerate states, that part I edited too but the results of my renormalization do not look promising.
Another question that I have is about III B section of Ponce2015, Restoration of charge neutrality:
Since polar materials already exibit non-zero Born effective charges, will the restoration of charge neutrality help the convergence over k-points for them like it does for non-polar materials? Is it even correct to impose charge neutrality in that case? If so, why? Does the code add the long-range contribution to GKK when
getddb is activated for el-ph interaction (
I use the Legacy code since I was under the impression that SOC is not supported in the new EPH code? Is that still the case or has the support been added, because I couldn’t find it in release notes? In the new EPH tutorial, eph-intro, long range dipolar fields are adressed as in Verdi2015, so does the code know when it is dealing with polar or non-polar materials?