# C in diamond structure; Very rough 2x2x2 special point grid; low ecut. # Only 1 random q-points ndtset 1 jdtset 7 elph2_imagden 0.1 eV ngkpt 3*2 #This should not change with convergence studies nshiftk 1 shiftk 0.0 0.0 0.0 # Ground state density # prtden1 1 # tolwfr1 1.0e-16 # kptopt1 1 # Response function calculation of d/dk wave function # getwfk2 1 # iscf2 -3 # Need this non-self-consistent option for d/dk # tolwfr2 1.0e-16 # kptopt2 2 # Use time-reversal symmetry # rfelfd2 2 # Calculate d/dk wave function only # nqpt2 1 # qpt2 0.0 0.0 0.0 # Response function calculation of Q=0 phonons and electric field pert. # getwfk3 1 # getddk3 2 # rfphon3 1 # rfatpol3 1 2 # rfdir3 1 1 1 # rfelfd3 3 # Electric-field perturbation response only # tolwfr3 1.0e-16 # kptopt3 2 # nqpt3 1 # qpt3 0.0 0.0 0.0 # Non self-consistent calculation with an abritrary q point # getden4 1 # getwfk4 1 # iscf4 -2 # nqpt4 1 # qpt4 1/150 0.0 0.0 # tolwfr4 1.0d-16 # Computation at q without getddb to cancel the divergence (el-ph) # getwfk5 1 # getwfq5 4 # nqpt5 1 # qpt5 1/150 0.0 0.0 # ieig2rf5 4 # Static eigenvalues corrections using DFPT (Sternheimer) # smdelta5 1 # Flag required to produce the _EIGI2D used to # # compute the lifetime of electronic levels. # # smdelta = 1 ==> Fermi-Dirac smearing. # rfphon5 1 # Do phonon response # rfatpol5 1 2 # Treat displacements of all atoms # rfdir5 1 1 1 # Do all directions # tolwfr5 1.0d-16 # Computation at q with getddb to cancel the divergence (el-ph) # getddb6 3 # getwfk6 1 # getwfq6 4 # nqpt6 1 # qpt6 1/150 0.0 0.0 # ieig2rf6 4 # Static eigenvalues corrections using DFPT (Sternheimer) # smdelta6 1 # Flag required to produce the _EIGI2D used to # # compute the lifetime of electronic levels. # # smdelta = 1 ==> Fermi-Dirac smearing. # rfphon6 1 # Do phonon response # rfatpol6 1 2 # Treat displacements of all atoms # rfdir6 1 1 1 # Do all directions # tolwfr6 1.0d-16 # Computation at q with irdddb to cancel the divergence (el-ph) irdddb7 3 getwfk7 1 getwfq7 4 nqpt7 1 qpt7 1/150 0.0 0.0 ieig2rf7 4 # Static eigenvalues corrections using DFPT (Sternheimer) smdelta7 1 # Flag required to produce the _EIGI2D used to # compute the lifetime of electronic levels. # smdelta = 1 ==> Fermi-Dirac smearing. rfphon7 1 # Do phonon response rfatpol7 1 2 # Treat displacements of all atoms rfdir7 1 1 1 # Do all directions tolwfr7 1.0d-16 kptopt7 3 # Cell dependant parameters acell 3*6.6709983131 rprim 0 .5 .5 .5 0 .5 .5 .5 0 nsym 1 # To be on the safe side. The implementation of symmetry should be perform. natom 2 typat 1 1 xred 3*0.0 3*0.25 nband 12 nbdbuf 2 ntypat 1 znucl 6 diemac 6 ecut 10 enunit 2 nstep 50 istwfk *1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t58.in, t59.in #%% [shell] #%% post_commands = #%% [files] #%% files_to_test = #%% t59.out, tolnlines = 10, tolabs = 1.1e-3, tolrel = 8.0e-4, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = S. Ponc\'e #%% keywords = NC, DFPT, EPH_OLD #%% description = #%% Diamond. Test the getddb variable that cancels the divergence in el-ph for small q-points #%% Such divergence is induced by a residual electric field. #%% Note: DATASET 7 test the irdddb that should behave exactly as getddb. #%% topics = TDepES #%%