ndtset 1 jdtset 5 #Definition of the unit cell acell1 0.985 0.985 0.985 acell2 0.995 0.995 0.995 acell3 1.005 1.005 1.005 acell4 1.010 1.010 1.010 acell5 1.015 1.015 1.015 acell6 1.020 1.020 1.020 acell7 1.025 1.025 1.025 acell8 1.030 1.030 1.030 acell9 1.035 1.035 1.035 acell10 1.040 1.040 1.040 acell11 1.045 1.045 1.045 acell12 1.055 1.055 1.055 acell13 1.065 1.065 1.065 rprim 0.2629565061343913 6.0181342507812517 6.0181342507812517 6.0181342507812517 0.2629565061343913 6.0181342507812517 6.0181342507812517 6.0181342507812517 0.2629565061343913 #Definition of the atom types ntypat 1 # There is only one type of atom znucl 51 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. #Definition of the atoms natom 2 typat 2*1 xred1 2.3507062786E-01 2.3507062786E-01 2.3507062786E-01 -2.3507062786E-01 -2.3507062786E-01 -2.3507062786E-01 xred2 2.3376727089E-01 2.3376727089E-01 2.3376727089E-01 -2.3376727089E-01 -2.3376727089E-01 -2.3376727089E-01 xred3 2.3231538007E-01 2.3231538007E-01 2.3231538007E-01 -2.3231538007E-01 -2.3231538007E-01 -2.3231538007E-01 xred4 2.3176630365E-01 2.3176630365E-01 2.3176630365E-01 -2.3176630365E-01 -2.3176630365E-01 -2.3176630365E-01 xred5 2.3131781919E-01 2.3131781919E-01 2.3131781919E-01 -2.3131781919E-01 -2.3131781919E-01 -2.3131781919E-01 xred6 2.3076521951E-01 2.3076521951E-01 2.3076521951E-01 -2.3076521951E-01 -2.3076521951E-01 -2.3076521951E-01 xred7 2.3018400059E-01 2.3018400059E-01 2.3018400059E-01 -2.3018400059E-01 -2.3018400059E-01 -2.3018400059E-01 xred8 2.2960110219E-01 2.2960110219E-01 2.2960110219E-01 -2.2960110219E-01 -2.2960110219E-01 -2.2960110219E-01 xred9 2.2901019437E-01 2.2901019437E-01 2.2901019437E-01 -2.2901019437E-01 -2.2901019437E-01 -2.2901019437E-01 xred10 2.2842006407E-01 2.2842006407E-01 2.2842006407E-01 -2.2842006407E-01 -2.2842006407E-01 -2.2842006407E-01 xred11 2.2782207841E-01 2.2782207841E-01 2.2782207841E-01 -2.2782207841E-01 -2.2782207841E-01 -2.2782207841E-01 xred12 2.2663303612E-01 2.2663303612E-01 2.2663303612E-01 -2.2663303612E-01 -2.2663303612E-01 -2.2663303612E-01 xred13 2.2544694712E-01 2.2544694712E-01 2.2544694712E-01 -2.2544694712E-01 -2.2544694712E-01 -2.2544694712E-01 #Definition of the planewave basis set ecut 12.0 ixc 11 #Definition of the k-point grids nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 4 4 4 #Definition of the SCF procedure nstep 8 # Maximum number of step is too small, but OK for the purpose of the test toldff 1.0d-6 diemac 12.0 ionmov 2 ntime 5 prtwf 0 prtden 0 pp_dirpath "$ABI_PSPDIR" pseudos "51Sb_pbe-q5" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t55.abo, tolnlines = 7, tolabs = 1e-05, tolrel = 1.0e-05 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = S. Caravati #%% keywords = #%% description = #%% Crystalline rhombohedral Antimonium. CP2K PBE pseudopotential. #%% Optimization of the atomic positions with ionmov 2. In the input file #%% several datasets are defined but actually only one of them is chosen for #%% the calculation. The provided xred (one for each dataset) are already the #%% equilibrium position, so the calculation should use only one optimization #%% step per dataset. #%%