# C in diamond structure; Very rough 2x2x2 special point grid; low ecut. # Only 3 q-points elph2_imagden 0.1 eV ngkpt 3*2 ndtset 9 udtset 3 3 iqpt:? 1 #This should not change with convergence studies nshiftk 1 shiftk 0.0 0.0 0.0 qptopt 0 # Ground state density getwfk?1 0 getden?1 0 prtden?1 1 nqpt?1 0 ieig2rf?1 0 rfphon?1 0 smdelta?1 0 # Non self-consistent calculation with an abritrary q point getden?2 -1 ieig2rf?2 0 smdelta?2 0 rfphon?2 0 iscf?2 -2 qpt12 0.0 0.0 0.0 qpt22 0.0 0.5 0.0 qpt32 0.1 0.0 0.0 # Computation at an other q point getwfk?3 -2 getwfq?3 -1 qpt13 0.0 0.0 0.0 qpt23 0.0 0.5 0.0 qpt33 0.1 0.0 0.0 # Common input variables, to be superceded in some cases nbdbuf 2 nqpt 1 ieig2rf 4 bdeigrf 10 # 8+2 buff smdelta 1 kptopt 3 # Need full k-point set for finite q response rfphon 1 # Do phonon response rfatpol 1 2 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) # Cell dependant parameters acell 3*6.6709983131 rprim 0 .5 .5 .5 0 .5 .5 .5 0 nsym 1 natom 2 typat 1 1 xred 3*0.0 3*0.25 nband 10 ntypat 1 znucl 6 diemac 6 ecut 10 enunit 2 nstep 50 tolwfr 1.0d-8 istwfk *1 # test_chain = t60.in, t61.in to be added when python script enable pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% [shell] #%% post_commands = #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4 #%% max_nprocs = 4 #%% [NCPU_1] #%% files_to_test = t60_MPI1.out, tolnlines= 6, tolabs= 2.0e-5, tolrel= 3.0e-4 #%% [NCPU_2] #%% files_to_test = t60_MPI2.out, tolnlines= 6, tolabs= 2.0e-5, tolrel= 3.0e-4 #%% [NCPU_4] #%% files_to_test = t60_MPI4.out, tolnlines= 6, tolabs= 2.0e-5, tolrel= 3.0e-4 #%% [extra_info] #%% authors = S. Ponc\'e #%% keywords = NC, DFPT, EPH_OLD #%% description = #%% Diamond. #%% Diamond dynamical temperature-dependent of the electronic structure. #%% Three q-points are computed. Test of the parallelization. Must be compared with v7/Refs/t55.out #%%