# SiH4 molecule, geometry optimisation with partially fixed atoms. # The different datasets test invariance with respect to exchange of axes # DATASET configuration #---------------------- ndtset 3 # dataset 1 natfixy1 2 natfixz1 2 iatfixy1 2 3 # The y coordinate of H atoms number 2 and 3 is fixed iatfixz1 2 3 # The z coordinate of H atoms number 2 and 3 is fixed # So, there are only two degrees of freedom : # H atoms number 2 and 3 can move along x . xcart1 0.0 0.0 0.0 2.7 0.0 0.0 -1.71 0.0 2.5 -1.5 2.0 1.3 -1.5 -2.0 1.3 # dataset 2 natfixz2 2 natfixx2 2 iatfixz2 2 3 # The z coordinate of H atoms number 2 and 3 is fixed iatfixx2 2 3 # The x coordinate of H atoms number 2 and 3 is fixed xcart2 0.0 0.0 0.0 0.0 2.7 0.0 2.5 -1.71 0.0 1.3 -1.5 2.0 1.3 -1.5 -2.0 # dataset 3 natfixx3 2 natfixy3 2 iatfixx3 2 3 # The x coordinate of H atoms number 2 and 3 is fixed iatfixy3 2 3 # The y coordinate of H atoms number 2 and 3 is fixed xcart3 0.0 0.0 0.0 0.0 0.0 2.7 0.0 2.5 -1.71 2.0 1.3 -1.5 -2.0 1.3 -1.5 # Atomic Structure #----------------- acell 3*8 natom 5 ntypat 2 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 typat 1 2 2 2 2 znucl 14 1 # Structure Optimization #----------------------- ntime 3 natfix 3 ionmov 2 iatfix 1 4 5 # The Si atom is fixed at the origin, # as well as H atoms, number 4 and 5 tolmxf 1.0d-4 # Other Variables #---------------- ecut 8 intxc 1 isecur -2 kptopt 0 kpt 0 0 0 nband 4 nkpt 1 nline 5 nstep 25 toldff 5.0d-6 wtk 1 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t85.out,tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% psp_files = 14si.pspnc, 1h.pspnc #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% SiH4 : optimize the geometry with partially constrained atomic positions. #%% 1 special k-point, in a box 8x8x8 (too small), and 8Ha cut-off. #%% Test ionmov=2 #%% Permutes the three axes x,y,z in three datasets. #%% Since the initialization is different, the three datasets deliver slightly different #%% results, though quite close to each others. Should be identical at convergence. #%%