ndtset 2 # 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 4.00 #low ecut since this is a sample case #paw variables pawecutdg 16.0 # kpoint grid ngkpt 2 2 2 #grid of 2x2x2 kpoints #This is too low nshiftk 1 #just one shift is supported by wannier90 shiftk 0.00 0.00 0.00 #no shift # Self-consistent run to get the density nstep1 100 tolvrs1 1.00d-10 #Tolerance for convergence nband1 5 prtden1 1 diemac1 12.0 #Preconditioner for scf kptopt1 1 istwfk1 3*1 #Controls the form of the wavefunctions # Second: Wannier90 iscf2 -2 #nscf run nstep2 0 #just read the old wave functions tolwfr2 1.e-10 #dummy here getwfk2 1 getden2 1 # Usual file handling data prtwant2 2 # Call to Wannier90 nband2 4 istwfk2 8*1 #Controls the form of the wavefunctions kptopt2 3 # Option for the automatic generation of k points w90prtunk2 1 #Prints UNK files (for plotting the Wannier functions) ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [shell] #%% pre_commands = iw_cp wannier90.win tw90_2o_DS2_w90.win #%% [files] #%% files_to_test = #%% tw90_2.out, tolnlines=5, tolabs=5.00e-05, tolrel=1.10e+00, fld_options=-medium #%% psp_files = Si-LDA.paw #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = PAW #%% description = Test interface with Wannier90 (PAW calculation) #%%