# C in diamond structure. ndtset 48 udtset 8 6 iqpt:? 1 # Index of the first q-point of this file (useful if you split your # input files 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 ngqpt 2 2 2 # Should be converged upon qptopt 3 nshiftq 1 shiftq 0.0 0.0 0.0 # Ground state density iqpt+? 1 tolvrs?1 1.0d-8 # Underconverged : tolvrs 1.0d-18 should be used for converged results # Non self-consistent calculation following high sym k path getden?2 -1 iscf?2 -2 getwfk?2 -1 nstep?2 50 tolwfr?2 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results kptopt?2 -9 ndivsm?2 5 kptbounds?2 1/2 0.0 0.0 # L 0.0 0.0 0.0 # Gamma 0.0 1/2 1/2 # X 1/4 1/2 3/4 # W 3/8 3/8 3/4 # K 1/2 1/2 1/2 # L 1/4 1/2 3/4 # W 1/2 1/2 1.0 # X 3/8 3/8 3/4 # K 0.0 0.0 0.0 # Gamma # Non self-consistent calculation with an arbitrary q point getden?3 -2 getwfk?3 -2 iscf?3 -2 nqpt?3 1 nbdbuf?3 2 tolwfr?3 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results kptopt?3 1 # Computation at q getwfk?4 -3 getwfq?4 -1 nqpt?4 1 ieig2rf?4 5 # Static eigenvalues corrections using DFPT (Sternheimer) smdelta?4 1 # Flag required to produce the _EIGI2D used to # compute the lifetime of electronic levels. # smdelta = 1 ==> Fermi-Dirac smearing. nbdbuf?4 2 # 2 buffer bands. RF converges much faster. rfphon?4 1 # Do phonon response tolwfr?4 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results kptopt?4 3 # Non self-consistent calculation following high sym k path nqpt?5 1 getden?5 -4 iscf?5 -2 get1den?5 -1 getwfk?5 -3 nbdbuf?5 2 # 2 buffer bands. RF converges much faster. nstep?5 1 # We do not want mixing (self-consistent) tolwfr?5 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results kptopt?5 -9 ndivsm?5 5 kptbounds?5 1/2 0.0 0.0 # L 0.0 0.0 0.0 # Gamma 0.0 1/2 1/2 # X 1/4 1/2 3/4 # W 3/8 3/8 3/4 # K 1/2 1/2 1/2 # L 1/4 1/2 3/4 # W 1/2 1/2 1.0 # X 3/8 3/8 3/4 # K 0.0 0.0 0.0 # Gamma # Computation at an other q point nqpt?6 1 getden?6 -5 get1den?6 -2 getwfk?6 -4 getwfq?6 -1 tolwfr?6 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results nbdbuf?6 2 # 2 buffer bands. RF converges much faster. #ieig2rf?6 1 ieig2rf?6 5 smdelta?6 1 rfphon?6 1 rfatpol?6 1 2 rfdir?6 1 1 1 iscf?6 -2 kptopt?6 -9 ndivsm?6 5 kptbounds?6 1/2 0.0 0.0 # L 0.0 0.0 0.0 # Gamma 0.0 1/2 1/2 # X 1/4 1/2 3/4 # W 3/8 3/8 3/4 # K 1/2 1/2 1/2 # L 1/4 1/2 3/4 # W 1/2 1/2 1.0 # X 3/8 3/8 3/4 # K 0.0 0.0 0.0 # Gamma # 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 37 enunit 2 istwfk *1 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/C.psp8" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% exclude_builders = [^s][^c][^o].* #%% [files] #%% files_to_test = #%% teph_tdep_legacy_4.abo, tolnlines= 1000, tolabs= 0.002, tolrel= 1.0e-03 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = S. Ponc\'e #%% keywords = NC, DFPT, EPH_OLD #%% description = Temperature dependence calculation of diamond. #%%