#Test linear chain of atoms #Two psps (Si+Ge), but the mixing coefficients #are such that the pseudo-atoms are pure Si #This test is exactly the same as the Test_v2#4, #except for the definition of a pseudo-atom through #mixing coefficients. It should give exactly #the same numerical results. ndtset 3 ntypalch 1 # This pseudo-atom is alchemical algalch 1 # (Not really needed : specify the alchemical mixing algorithm) mixalch 1.0 0.0 # Mixing coefficients : the pseudo-atom # is made of pure silicon znucl 14.0 32.0 # znucl(npsp) : Silicon, then Germanium #Ground state nqpt1 0 #NSCF calculation with shift, q(0 0 1/2) nqpt2 1 iscf2 -2 qpt2 0.0 0.0 0.5 getden2 1 getwfk2 1 #Phonon calculation at q(0 0 1/2), displacement of atom 1 in direction x nqpt3 1 qpt3 0.0 0.0 0.5 getwfk3 1 getwfq3 2 prtvol3 10 rfphon3 1 rfatpol 1 1 rfdir 0 0 1 diemix3 0.65 diemac3 1.0 tolwfr3 1.0d-15 #Common data npsp 2 # Two pseudopotentials to be read ntypat 1 # Only one type of pseudo-atom acell 3*10.00 amu 1.0d0 diemac 1.5 ecut 1.20 ixc 3 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 occopt 1 prtden 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 -0.15 0.0 0.0 0.15 tnons 3*0.0 typat 1 1 tolwfr 1.e-22 wtk 4*0.25 pp_dirpath "$ABI_PSPDIR" pseudos "14si.Hamann_mod, 32ge.SJ_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t92.abo, tolnlines = 5, tolabs = 1.1e-9, tolrel = 4.0e-02 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = Unknown #%% keywords = NC, DFPT #%% description = #%% Linear chain of X2 molecules (2 atoms per unit cell), #%% using alchemical atoms (well, with no mixing, just for a test) #%% Computation of the second derivative of the total energy #%% with respect to a atomic displacement perpendicular to #%% the chain, with q(0 0 1/2) wavevector. #%% The first psp is Si, the second one is Ge, but the #%% mixing coefficients are 1.0 and 0.0 . #%% See test 4 of v2, except with alchemy. #%% topics = AtomTypes #%%