#test germanium linear chain without xc. #Step 1 : ground-state calc. #Step 2 : response-function calculation with all wfs in core memory #Step 3 : restart response-function calculation from 1wf of previous step, #Warning : no mass is input, so do not test frequencies, but 2DTE ndtset 3 ntypat 1 npsp 1 #For the response function calculation step2 rfphon2 1 nqpt2 1 getwfk2 1 diemix2 0.35 diemac2 1.0 nstep2 12 # Do a small number a of SCF cycles : the convergence # will be reached with the next dataset #For the response function calculation step3 rfphon3 1 nqpt3 1 getwfk3 1 get1wf3 2 diemix3 0.35 diemac3 1.0 #Common to response function calculations, and not used by GS rfatpol 2 2 rfdir 0 0 1 qpt 0.0 0.0 0.0 #Common data acell 3*10.00 amu 1.0d0 ecut 1.20 ixc 0 kptopt 0 kpt 0.00000 0.00000 -0.37500 0.00000 0.00000 -0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.37500 natom 2 nband 4 ngfft 3*16 nkpt 4 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-15 wtk 4*0.25 znucl 32 pp_dirpath "$ABI_PSPDIR" pseudos "32ge.SJ_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t01.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% Linear chain of Ge2 molecules (2 atoms per unit cell), #%% using a local (Starkloff-Joannopoulos) pseudopotential, #%% and no exchange-correlation (ixc=0). Uses 4 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. #%% (see test.ge.xc0 of RESPFN) #%%