EPW Forum

Hello,

I will try to debug the SOC part of the code. I will keep you posted as to what I find.

Best,

Vahid

Dear Samuel, The setting asr_typ=crystal (m) and lifc=.false. (m) are consistent with the lifc=true and asr_typ=simple result reported earlier. In all three cases, EPW is consistently higher than matdyn. And in all three cases, EPW dispersion is the same. I also tried asr=crystal in matdyn.in and q2...

Dear Samuel, I ran the phonon dispersion with qe-6.2.1 using both the matdyn.x code and EPW-4.3.0 for GaN example case. I used 6x6x6 coarse k/q grids. The PSP is given earlier on this thread. It is a fully relativistic PSP. Tags lpolar and epsil, lspinorb and noncolin are all set to true. In the EPW...

Dear Samuel, I printed lrigid, epsi_, and zstar_ before the IF (lrigid) section and lrigid, epsi, and zstar after the IF (lrigid) section of the readmat_shuffle2.f90. For the first q, lrigid is T and the other parameters are finite. For other q-points, lrigid is F, epsi_ and zstar_ are zero and epsi...

Dear Samuel, I successfully installed qe-6.2 and redid all the phonon, scf, and nscf calculations with the new module. For the first q-point, I get lrigid=T and finite epsi, epsi_, zstar and zstar_ as below: Reading interatomic force constants IFC last -1.724147163949322E-003 Imposed simple ASR Fini...

Dear Samuel,

I was using QE-6.0. Since I had made many changes to the code, I was hoping to debug that version. However, I am in the process of installing qe-6.2 and may have to redo all the phonon calculations. I will try 6.2 version and let you know what I get.

Thanks,

Vahid

Dear Carla, I managed to restore the LO-TO splitting by commenting out the following lines in io_dyn_mat2: ! ELSE ! IF (PRESENT(epsil)) epsil=0.0_DP ! IF (PRESENT(zstareu)) zstareu=0.0_DP ! IF (PRESENT(ramtns)) ramtns=0.0_DP ENDIF ENDIF ENDIF RETURN END SUBROUTINE read_dyn_mat_header However, becaus...

Dear Carla, For the Gamma q-point, I get lrigid=T and correct epsi and zstar values. For the other 3 q-points, I get lrigid=F and epsi and zstar are zero. I printed these values in the following part of readmat_shuffle2.f90: WRITE(*,*) "lrigid=",lrigid WRITE(*,*) "epsi=", epsi WR...

Dear EPW Users, Similar to an earlier post (http://epwforum.uk/viewtopic.php?f=6&t=354&p=1288&hilit=soc#p1288), when SOC is used with GaN, the LO-TO splitting appears to vanish. I used the GaN test case (with epsil=true and lpolar=true) and added SOC tags (lspinorb and noncolin) to all t...

Dear Samuel, Thank you for this tip. I know the code stops if the grids are not commensurate. It also stops if the coarse q-grid is larger than the k-grid. However, it did not complain in my case because 4x6x6 is commensurate with 4x12x12 and it is equal or smaller than 4x12x12, in a way. So now I k...