# C in diamond structure. ndtset 24 udtset 8 3 iqpt:? 1 # Index of the first q-point of this file (usefull 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 # k-grid should be at least 4x4x4 for diamond to be converged. nshiftk 1 shiftk 0.0 0.0 0.0 ngqpt 4 4 4 # Should be converged upon qptopt 1 nshiftq 1 shiftq 0.0 0.0 0.0 # Ground state density iqpt+? 1 tolvrs?1 1.0d-8 # tolvrs 1.0d-18 should be used for converged results # Non self-consistent calculation with an abritrary q point (here Gamma) getden?2 -1 iscf?2 -2 nqpt?2 1 nbdbuf?2 2 tolwfr?2 1.0d-8 # tolwfr 1.0d-22 should be used for converged results # Computation at Gamma getwfk?3 -2 getwfq?3 -1 nqpt?3 1 ieig2rf?3 1 # Static eigenvalues corrections using DFPT (Sternheimer) smdelta?3 1 # Flag required to produce the _EIGI2D used to # compute the lifetime of electronic levels. # smdelta = 1 ==> Fermi-Dirac smearing. nbdbuf?3 2 # 2 buffer bands. RF converges much faster. rfphon?3 1 # Do phonon response rfatpol?3 1 2 # Treat displacements of all atoms rfdir?3 1 1 1 # Do all directions tolwfr?3 1.0d-8 # tolwfr 1.0d-22 should be used for converged results kptopt?3 3 # Cell dependant parameters acell 3*6.675 rprim 0 .5 .5 .5 0 .5 .5 .5 0 nsym 1 # Symmetries are not yet sufficiently tested. # Disable symmetries. natom 2 typat 1 1 xred 3*0.0 3*0.25 nband 12 ntypat 1 znucl 6 diemac 6 ecut 5 # Underconverged ecut. enunit 2 nstep 50 istwfk *1 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = tdepes_1.in, tdepes_2.in, tdepes_3.in, tdepes_4.in #%% [files] #%% files_to_test = #%% tdepes_3.out, tolnlines= 30, tolabs= 5.000e-05, tolrel= 5.000e-04, fld_options=-medium #%% psp_files = 6c.pspnc #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = S. Ponc\'e #%% keywords = NC, DFPT, EPH #%% description = Temperature dependence calculation of diamond. #%%