# FCC He; 2 special points acell 3*6.505 diemac 1.0d0 diemix 0.5d0 ecut 50 enunit 2 intxc 1 kptopt 0 ixc 11 kpt 1 1 1 1 2 2 kptnrm 4 natom 1 nband 1 nkpt 2 nline 3 nstep 14 nsym 24 ntypat 1 prtvol 10 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 72*0.0d0 tolwfr 1.d-16 typat 1 wtk 1 3 xred 0.0 0.0 0.0 znucl 2.0 pp_dirpath "$ABI_PSPDIR" pseudos "02he.bare" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t28.out,tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Helium FCC solid, using bare potential, but a relatively low cut-off. #%% Cell parameter is 6.505 Bohr , 2 k points are used. PBE GGA. #%% Combined with test 29, it is used to test the accuracy of #%% the stress calculation. Output of the code are as follows : #%% Energy=-2.835212586 Ha, volume=68.814809 Bohr^3, #%% stress=6.03381838E-04 Ha/Bohr^3 #%% topics = xc #%%