# Si in diamond structure; 2 special points; low ecut. # Testing flag 'useylm' ndtset 2 #DATASET 1: GS calculation using Legendre polynomials # in nl operator useylm1 0 #DATASET 2: GS calculation using spherical harmonics # in nl operator useylm2 1 #COMMON DATA nstep 20 tolwfr 1.0d-14 ecut 5.8 diemac 12.0d0 enunit 2 ixc 3 #----- acell 3*10.366 rprim 0 .5 .5 .5 0 .5 .5 .5 0 xred 3*0.00d0 3*0.25d0 znucl 14 occ 4*2.0d0 occopt 0 ntypat 1 typat 1 1 natom 2 nband 4 #----- kptopt 0 nkpt 2 kpt 1 1 1 1 2 2 kptnrm 4 wtk 1 3 #----- nsym 24 tnons 72*0.0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 pp_dirpath "$ABI_PSPDIR" pseudos "14si.phoney_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t03.out, tolnlines = 2, tolabs = 1.100e-08, tolrel = 1.600e-04 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Si in diamond structure. 2 k points, low ecut. #%% Perform a test of "Phoney pseudopotential with Hamann grid", #%% using spherical harmonics in the computation of the nonlocal #%% operator. #%% Perform two datasets: #%% First dataset with the use of Legendre Polynomials, #%% Second dataset with the use of spherical harmonics (useylm=1). #%% Both datasets must give the same results. #%%