# C in diamond structure. ndtset 3 elph2_imagden 0.1 eV # Imaginary shift of the denominator of the sum-over-states # in the perturbation denominator. Usual value is 0.1 eV to reproduce # experimental broadening at 300K. Increasing the value help the # convergence with respect to the number of q-points. ngkpt 2 2 2 # Underconverged : k-grid should be at least 4x4x4 for diamond to be converged. nshiftk 1 shiftk 0.0 0.0 0.0 # Ground state density tolvrs1 1.0d-8 # Underconverged : tolvrs 1.0d-18 should be used for converged results # Non self-consistent calculation with an arbitrary q point (here Gamma) getden2 1 iscf2 -2 nqpt2 1 qpt2 0.0 0.0 0.0 nbdbuf2 2 tolwfr2 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results # Computation at Gamma getwfk3 1 getwfq3 2 nqpt3 1 qpt3 0.0 0.0 0.0 # Calculation at Gamma ieig2rf3 5 # Static eigenvalues corrections using DFPT (Sternheimer) smdelta3 1 # Flag required to produce the _EIGI2D used to # compute the lifetime of electronic levels. # smdelta = 1 ==> Fermi-Dirac smearing. nbdbuf3 2 # 2 buffer bands. RF converges much faster. rfphon3 1 # Do phonon response rfatpol3 1 2 # Treat displacements of all atoms rfdir3 1 1 1 # Do all directions tolwfr3 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results kptopt3 3 # Cell dependent parameters acell 3*6.675 rprim 0 .5 .5 .5 0 .5 .5 .5 0 nsym 1 # Disable symmetries. Symmetries are not yet in production. natom 2 typat 1 1 xred 3*0.0 3*0.25 nband 12 ntypat 1 znucl 6 diemac 6 ecut 10 # Underconverged ecut. enunit 2 nstep 50 istwfk *1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tdepes_1.out, tolnlines= 20, tolabs= 5.000e-05, tolrel= 5.000e-04, fld_options=-medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = S. Ponc\'e #%% keywords = NC, DFPT, EPH_OLD #%% description = Temperature dependence calculation of diamond. #%%