# H2 molecule in a big box # # In this input file, the location of the information on this or that line # is not important : a keyword is located by the parser, and the related # information should follow. # The "#" symbol indicates the beginning of a comment : the remaining # of the line will be skipped. #TO BE CHANGED BY GREGORY imgmov 9 pitransform 0 pimass 1.00794 vel_cell 9*0. #Definition of the unit cell acell 10 10 10 # The keyword "acell" refers to the # lengths of the primitive vectors (in Bohr) #rprim 1 0 0 0 1 0 0 0 1 # This line, defining orthogonal primitive vectors, # is commented, because it is precisely the default value of rprim #Definition of the atom types ntypat 1 # There is only one type of atom znucl 1 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Hydrogen. #Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Hydrogen xcart # This keyword indicates that the location of the atoms # will follow, one triplet of number for each atom -0.7 0.0 0.0 # Triplet giving the cartesian coordinates of atom 1, in Bohr 0.7 0.0 0.0 # Triplet giving the cartesian coordinates of atom 2, in Bohr #Definition of the planewave basis set ecut 10.0 # Maximal plane-wave kinetic energy cut-off, in Hartree #Definition of the k-point grid kptopt 0 # Enter the k points manually nkpt 1 # Only one k point is needed for isolated system, # taken by default to be 0.0 0.0 0.0 #Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles toldfe 1.0d-6 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) # This value is way too large for most realistic studies of materials diemac 2.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescriptions for molecules # in a big box #This keyword is added in order to have a deterministic random numbers generator #This is not recommended in general to use the Langevin algorithm #But needed to have reproducible results irandom 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 = #%% t26.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% psp_files = 01h.pspgth #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = Unknown #%% keywords = STRING #%% description = #%% (TO BE MODIFIED BY GREGORY) #%% Hydrogen diatomic molecule in a cell, close to BCC #%% Test the string method : 6 images, exploring the transition #%% path but keeping X coordinated fixed. Similar to test 24 #%%