# Ni simple cubic, metallic. # The cut-off is irrealistic ndtset 2 #DATASET 1 : SC run with 4 kpoints prtden1 1 kptopt1 1 tolvrs1 1.0d-22 #DATASET 2 : RF at 1/2 0 0 getwfk2 1 getden2 1 nqpt2 1 qpt2 0.5d0 0.0d0 0.0d0 kptopt2 3 rfphon2 1 rfatpol2 1 1 rfdir2 1 0 0 tolvrs2 1.0d-11 nstep2 18 #Common data acell 3*4.09 ntypat 1 znucl 28.0 natom 1 typat 1 xred 0.0 0.0 0.0 nstep 25 ecut 20.0 nband 8 occopt 7 tsmear 0.04 # to ensure good portability of the test ngkpt 4 4 4 shiftk 0.5 0.5 0.5 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/28ni.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t94.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% Ni, simple cubic, with a 4x4x4 grid, many bands test RF in the metallic case. #%% With non-linear XC core correction. q(1/2 0 0) #%% The total energy of the 1-atom cell is -41.644007152348 Ha . #%% The 2DTE with respect to a longitudinal q(1/2 0 0) phonon is 1.90867182 Ha . #%%