# Test the geometry builder : 4 H2O molecules on a slab of silicon, # terminated by H atoms. # There are two datasets, in which objects a and b are switched. ndtset 2 # Single out variables that are important for the geometry builder acell 20 20 30 rprim 1 0 0 0 1 0 0 0 1 ntypat 3 znucl 1 8 14 # Hydrogen, Oxygen, Silicon natrd 27 typat 2 # Oxygen of the water molecule 2*1 # Hydrogens of the water molecule 8*3 # Silicons of the slab 16*1 # Hydrogens of the bottom of the slab xcart 0 0 0 # Oxygen of the water molecule 2.5 0 0 # Hydrogens of the water molecule 0 2.5 0 0 0 0 2.5 2.5 2.5 # Silicons of the slab 5 5 0 7.5 7.5 2.5 5 0 5 7.5 2.5 7.5 0 5 5 2.5 7.5 7.5 -2 2 -2 2 -2 -2 # Hydrogens of the bottom 3 7 -2 7 3 -2 8 2 -2 12 -2 -2 13 7 -2 17 3 -2 -2 12 -2 2 8 -2 3 17 -2 7 13 -2 8 12 -2 12 8 -2 13 17 -2 17 13 -2 # Here are the variables specific to the geometry builder nobj 2 # two objects #------------------------------------------------------- # Description of objects, dataset 1 # Describe object a : the H2O molecule, repeated four times objan1 3 objaat1 1 2 3 objarf1 4 1 1 # Repeated four times objaro1 0 90 # The initial angle is zero, but # the increment of angle associated with the first repetition # factor is ninety degrees objaax1 0 0 0 0 0 1 # The rotation axis is the z axis objatr1 0 0 20 # This is the initial translation 5 5 0 # This is the incremental translation # Describe object b : the 8 silicon atom cell, repeated 2x2x2 objbn1 8 objbat1 4 5 6 7 8 9 10 11 objbrf1 2 2 2 # Repeated 2x2x2 # No rotation, only translation objbtr1 0 0 0 # No initial translation 10 0 0 # Translation for the first repetition factor 0 10 0 # Translation for the second repetition factor 0 0 10 # Translation for the third repetition factor #------------------------------------------------------- # Description of objects, dataset 2 # Describe object b (note the switch with respect to dataset 1): the H2O molecule, repeated four times objbn2 3 objbat2 1 2 3 objbrf2 4 1 1 # Repeated four times objbro2 0 90 # The initial angle is zero, but # the increment of angle associated with the first repetition # factor is ninety degrees objbax2 0 0 0 0 0 1 # The rotation axis is the z axis objbtr2 0 0 20 # This is the initial translation 5 5 0 # This is the incremental translation # Describe object a : the 8 silicon atom cell, repeated 2x2x2 objan2 8 objaat2 4 5 6 7 8 9 10 11 objarf2 2 2 2 # Repeated 2x2x2 # No rotation, only translation objatr2 0 0 0 # No initial translation 10 0 0 # Translation for the first repetition factor 0 10 0 # Translation for the second repetition factor 0 0 10 # Translation for the third repetition factor #------------------------------------------------------- # Altogether : 3*4 atoms in object a , # 8*8 atoms in object b , # 16 additional H atoms makes 12+64+16=92 atoms natom 92 # The number of bands is 152 : 12 for the 24 H atoms, # 12 for the 4 O atoms, # 128 for the 64 Si atoms. # Here, use the fband opportunity fband 0.0d0 # Other variables are now described diemac 1.0d0 diemix 1.0d0 ecut 0.8 # Completely unrealistic intxc 1 nnsclo 1 # This is also to save time enunit 2 kptopt 0 kpt 3*0.0 kptnrm 1 nkpt 1 nline 1 nstep 1 nsym 1 occopt 1 prtvol 10 tolwfr 1.0d-16 wtk 1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/01h.pspgth, PseudosTM_pwteter/8o.pspnc, PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t43.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Test the geometry builder, and the non-ordering of atoms : #%% Same thing as test 42, but with an other order for the input of atoms. #%% Also permutes objects a and b , to check whether everything is OK. #%% topics = AtomManipulator #%%