# Test cprj_update_lvl and nloc_alg options (PAW, so useylm=1) on AlAs (optforces=1) nonlop_ylm_count 1 # enable nonlop counting fft_count 1 # enable fft counting ndtset 7 # Depending on "cprj_update_lvl" value, cprj are computed (instead of "propagated") in different places in the code: # place A : at the beginning of a run (gstate), or after the move of atoms (scfcv_core) # place B : after orthogonalization of wave-functions (vtowfk) # place C : before the subspace diagonalization of the hamiltonian (vtowfk) # place D : at the end of an iteration in CG algorithm (cgwf_cprj) # place E : at the beginning of CG algorithm (cgwf_cprj) cprj_update_lvl7 4 # A cprj_update_lvl6 3 # A + B (default value) cprj_update_lvl5 2 # A + C cprj_update_lvl4 1 # A + B + C cprj_update_lvl3 -1 # A + B + C + D (for debugging only, poor performance) cprj_update_lvl2 -2 # A + B + C + D + E (for debugging only, poor performance) cprj_update_lvl1 0 # "cprj in memory" implementation is disabled, use of the native implementation instead optforces 1 optstress 1 # 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 = t74.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 cprj_update_lvl options give the correct energy. #%% Compute forces at every iteration, compute stress at the end of the run. #%%