# silicon with PAW, creates both DEN and PAWDEN files. # note that the DEN file is the standard, but includes # only \tilde{n} and \hat{n}, needed for later PAW # computations. The PAWDEN file is the correct PAW # reconstructed density, and is useful for visualization # and for AIM. ndtset 1 ecut 5 kptopt 1 tolvrs 1.0D-12 prtden1 2 # generates DEN file + PAWDEN file (AE valence density) # Only the first dataset is done for now. prtden2 3 # generates DEN file + PAWDEN file (AE valence + core density) prtden3 4 # generates DEN file + core, valence and full atomic protodensity prtden4 5 # generates DEN file + PAWDEN file (AE valence density) + core, valence and full atomic protodensity prtden5 6 # generates DEN file + PAWDEN file (AE valence + core density) + core, valence and full atomic protodensity prtden6 7 # generates DEN file + the different contributions to the valence bulk density (n_tilde-n_hat), n_onsite and n_tilde_onsite. prtwf 1 prteig 0 getwfk -1 pawecutdg 5 # set very low, for speed. In general must # be >= ecut, and should be part of convergence tests. nstep1 50 nstep 5 acell 3*5.43 angstrom rprim 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0 occopt 1 nband 4 ngkpt 2 2 2 nshiftk 4 shiftk 3*1/2 1/2 0 0 0 1/2 0 0 0 1/2 znucl 14 ntypat 1 typat 2*1 natom 2 xred 3*0 3*1/4 pp_dirpath "$ABI_PSPDIR" pseudos "si_ps.736.lda" #%% #%% [setup] #%% executable = abinit #%% test_chain = t11.abi, t12.abi, t13.abi #%% [files] #%% files_to_test = #%% t11.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = M. Stankovski #%% keywords = PAW #%% description = #%% Generate both DEN and PAWDEN files for silicon. Note that in the PAW case, DEN files #%% include the valence density and compensation charge, while PAWDEN files include the #%% valence and on-site corrections, but not the compensation charge. Therefore, DEN files are #%% needed for further computations, while PAWDEN files are useful for visualization, AIM, and other #%% post-processing of the density. #%% PAW AE DEN not compatible with parallelization over atoms. #%% topics = PAW #%%