# Solid Argon in fcc structure, experimental lattice parameter ndtset 3 #Second dataset, mGGA calculation getwfk2 -1 ixc2 -12208 usekden2 1 prtkden2 1 #Third dataset, non-SCF mGGA calculation getden3 -1 ixc3 -12208 usekden3 1 kptopt3 0 kpt3 0 0 0 iscf3 -2 acell 3*9.9323 ntypat 1 typat *1 znucl 18.0 ecut 20 enunit 2 # wavefunction calculation nstep 9 tolwfr 1.0d-16 kptopt 1 shiftk 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 # Default test rprim 0 .5 .5 .5 0 .5 .5 .5 0 natom 1 xred 0.000 0.000 0.000 nband 8 ngkpt 2 2 2 nshiftk 4 # Use the following input variable to test the convergence up to 16 atoms in a row. #chkprim 0 #chksymbreak 0 #rprim .5 -.5 0 .5 .5 0 0 0 8 #natom 16 #xred 0 0 0.01 # 1/2 1/2 1/16 # 0 0 2/16 # 1/2 1/2 3/16 # 0 0 4/16 # 1/2 1/2 5/16 # 0 0 6/16 # 1/2 1/2 7/16 # 0 0 8/16 # 1/2 1/2 9/16 # 0 0 10/16 # 1/2 1/2 11/16 # 0 0 12/16 # 1/2 1/2 13/16 # 0 0 14/16 # 1/2 1/2 15/16 #nband 128 #ngkpt 2 2 1 #nshiftk 1 #diemac 2 # Important to get a reasonable convergence, both in LDA and mGGA ! pp_dirpath "$ABI_PSPDIR" pseudos "18ar.revpbe" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t19.abo, tolnlines = 8, tolabs = 1.1e-6, tolrel = 5.0e-4 #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Argon solid, experimental lattice parameter. #%% Realistic parameters are used (ecut=20, ngkpt=2x2x2 shifted 4 times, but centered on Gamma). #%% Test the mGGA functional from Tran and Blaha (correction to Becke-Johnson). #%% The LDA gap is observed at Gamma : 8.071 eV, is in reasonable agreement with the gap from the TB paper PRL 102, 226401 (2009), #%% where it is mentioned to be 8.16 eV. #%% The mGGa gap is 14.688 eV. The TB paper mentions 13.91 eV. The experimental value is 14.20 eV. #%% The reading of the kinetic energy density, to start a non-SCF calculation is not yet implemented, #%% as of ABINITv6.12.0 . #%% This test was used to examine the speed of the convergence in case of elongated cells, up to 16 atoms. #%% The mGGA convergence was found to be similar to the LDA convergence. #%% Also, test non-self-consistent mGGA calculation, with reading of the previously produced _DEN and _KDEN files. #%%