# Test cprj_update_lvl and nloc_alg options (PAW, so useylm=1) on AlAs nonlop_ylm_count 1 # enable nonlop counting fft_count 1 # enable fft counting ndtset 12 cprj_update_lvl1 3 cprj_update_lvl2 3 cprj_update_lvl3 3 cprj_update_lvl4 3 cprj_update_lvl5 3 cprj_update_lvl6 3 cprj_update_lvl7 3 cprj_update_lvl8 3 cprj_update_lvl9 3 nloc_alg1 2 nloc_alg2 3 nloc_alg3 4 nloc_alg4 5 nloc_alg5 6 nloc_alg6 7 nloc_alg7 8 nloc_alg8 9 nloc_alg9 10 cprj_update_lvl10 0 cprj_update_lvl11 0 cprj_update_lvl12 0 nloc_alg10 2 nloc_alg11 3 nloc_alg12 4 # Elementary cell #********************************* acell 3*10.64 rprim 0.0 0.4 0.5 # slightly distorted cell, so the stress is properly tested 0.5 0.0 0.5 0.5 0.5 0.1 # Atoms #*********************** natom 2 ntypat 2 znucl 13 33 typat 1 2 xred 0.00 0.00 0.00 0.24 0.25 0.26 # To have non-zero forces, so they are properly tested too # SCF procedure #******************************* tolvrs 1.0d-12 nstep 5 # In order to have a fix number of iterations # Bands #******************************* occopt 1 nband 4 # Plane wave basis set #************************************** ecut 3.5 ecutsm 0 pawecutdg 7 # K point grid #************************************** ngkpt 2 2 2 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 # Ground state computation kptopt 1 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_paw_pw_standard/Al.xml, As.LDA_PW-JTH_sp.xml" #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = HAVE_FFTW3 #%% [files] #%% files_to_test = t71.abo, tolnlines=0, tolabs=0.000e+00, tolrel=0.000e+00 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = L. Baguet #%% keywords = PAW #%% description = Quick test on AlAs (PAW) to check that different nloc_alg options give the correct energy. #%% Case istwfk=1. #%%