# RM-DIIS with PAW. ndtset 2 paral_kgb 1 use_gemm_nonlop 1 # Dataset 1 rmm_diis1 +1 npband1 4 bandpp1 2 npfft1 1 np_spkpt1 1 toldfe1 1e-8 #tolvrs1 1e-4 #tolvrs1 1e-6 # Dataset 1 rmm_diis2 -1 getwfk2 -1 npband2 1 bandpp2 8 npfft2 2 np_spkpt2 2 toldfe2 1e-8 #tolvrs2 1e-6 #tolvrs2 1e-8 # Cannot go below this nband 8 ecut 12 pawecutdg 24 diemac 12.0 ngkpt 4 4 4 nshiftk 1 shiftk 0.0 0.0 0.0 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_paw_pw_standard/Si.xml" # Definition of the unit cell acell 1.0 1.0 1.0 rprim 0.0 5.083880873222 5.083880873222 5.083880873222 0.0 5.083880873222 5.083880873222 5.083880873222 0.0 # Definition of the atom types ntypat 1 znucl 14 natom 2 typat 1 1 xred 0.0 0.0 0.0 1/4 1/4 1/4 #%% #%% [setup] #%% executable = abinit #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test = t64_MPI4.abo, tolnlines= 70, tolabs= 2.0e-5, tolrel= 3.0e-4 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = PAW, RMM-DIIS #%% description = #%% Crystalline silicon #%% Ground state with LOBPCG + RMM-DIIS eigensolver and paral_kgb parallelism with 4 MPI procs. #%%