ndtset 3 # Silicon structure acell 10.263 10.263 10.263 rprim 0.00 0.50 0.50 0.50 0.00 0.50 0.50 0.50 0.00 natom 2 xred 0.00 0.00 0.00 0.25 0.25 0.25 ntypat 1 typat 1 1 znucl 14.00 symmorphi 0 # enforce calculation of forces at each SCF step optforces 1 # Plane wave basis ecut 5.00 #This is too low, just for this sample case nstep 100 # #kpoint set ngkpt1 4 4 4 nshiftk1 1 #wannier90 library can only handle one k-mesh shiftk1 0.00 0.00 0.00 # default shift # Self-consistent run to get the density tolvrs1 1.00d-10 nband1 5 prtden1 1 kptopt1 1 enunit1 2 diemac1 12.0 # Second dataset: NSCF prtvol2 1 iscf2 -2 nband2 14 nstep2 200 tolwfr2 1.e-10 getwfk2 1 getden2 1 ! Usual file handling data prtden2 1 kptopt2 1 # Option for the automatic generation of k points ngkpt2 4 4 4 nshiftk2 1 shiftk2 0.0 0.0 0.0 # Third: Wannier90 prtvol3 1 iscf3 -2 nband3 14 nstep3 0 tolwfr3 1.e-10 getwfk3 2 getden3 2 # Usual file handling data prtwant3 2 istwfk3 64*1 kptopt3 3 # Option for the automatic generation of k points ngkpt3 4 4 4 nshiftk3 1 shiftk3 0.0 0.0 0.0 w90prtunk3 1 w90iniprj3 2 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [shell] #%% pre_commands = iw_cp tw90_4o_DS3_w90.win tw90_4o_DS3_w90.win #%% [files] #%% files_to_test = #%% tw90_4.out, tolnlines= 8, tolabs= 2.0e-04, tolrel= 3.00e-02, fld_options = -medium #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = NC #%% description = Test Wannier90 interface with NC pseudopotentials #%%