# FCC He; 2 special points acell 3*6.495 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 = t29.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, treated like tests 28, but with slightly different acell. #%% Cell parameter is 3* 6.495 Bohr. Output of the code are as follows : #%% Energy=-2.835403622 Ha, volume=68.497934 Bohr^3, #%% stress=6.02356634E-04 Ha/Bohr^3 #%% Now, we combine test 28 and 29, to get estimation of the #%% stress at cell parameter 6.500 Bohr. #%% From the energy and volume, the stress is evaluated by a finite #%% difference formula ( stress=d(Etot)/d(Vol) ), #%% giving 6.0287495E-04 Ha/Bohr^3 . #%% From the stresses, the interpolation is 6.0286924E-04 Ha/Bohr^3 . #%% topics = xc #%%