#test germanium linear chain with xc. Do not use multi-data features. #Step 1 : ground-state calc. acell 3*10.00 ecut 1.20 ixc 3 diemac 1.5 kptopt 0 kpt 0.00000 0.00000 0.12500 0.00000 0.00000 0.37500 natom 2 nband 4 ngfft 3*16 nkpt 2 nstep 30 nsym 1 ntypat 1 occopt 1 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 symrel 1 0 0 0 1 0 0 0 1 xred 0.0 0.0 0.0 0.0 0.0 0.3 tnons 3*0.0 typat 1 1 tolwfr 1.e-22 wtk 2*0.5 znucl 32 pp_dirpath "$ABI_PSPDIR" pseudos "32ge.SJ_mod" #%% #%% [setup] #%% executable = abinit #%% test_chain = t02.in, t03.in #%% [files] #%% files_to_test = #%% t02.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Linear chain of Ge2 molecules (2 atoms per unit cell), #%% using a local (Starkloff-Joannopoulos) pseudopotential, #%% with exchange-correlation (ixc=3). Uses 2 k-points. #%% Computation of the second derivative of the total energy #%% with respect to a atomic displacement along the chain, #%% with q(0 0 0) wavevector. #%% Same as test 1, except ixc and the k-points, and #%% except that it doesn't uses multi-data mode, so GS and RF #%% calculations are separated. #%% (see test.ge.xc5 of RESPFN) #%%