mirror of https://github.com/abinit/abinit.git
113 lines
5.1 KiB
Plaintext
113 lines
5.1 KiB
Plaintext
# Input for PARAL_GSWVL tutorial
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# 14 atom boron cluster, parallel calculation
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#-------------------------------------------------------------------------------
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#Definition of variables specific to a wavelet calculation
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usewvl 1 # Activation of the "wavelet" basis set
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wvl_hgrid 0.45 # Wavelet H step grid
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wvl_crmult 5 # Wavelet coarse grid radius multiplier
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wvl_frmult 8 # Wavelet fine grid radius multiplier
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icoulomb 1 # Activate the free boundary conditions for the
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# Hartree potential computation, done in real space.
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# This is the value to choose for molecules in the wavelet formalism.
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iscf 0 # Activation of the Direct minimization scheme for the calculation
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# of wavefunctions. This algorithm is fast but working only for
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# systems with a gap, and only for wavelets.
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nwfshist 6 # Activation of DIIS algoithm (Direct minimization scheme)
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# with 6 wavefunctions stored in history
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timopt 10 # This will create a YAML file with the timings of the WVL routines
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#-------------------------------------------------------------------------------
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#Definition of the unit cell
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acell 3*20 # Lengths of the primitive vectors (big box to isolate the molecule)
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# Primitive vectors are not given here (rprim)
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# because "cubic" is the default value
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#Definition of the atom types and pseudopotentials
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ntypat 1 # There is only one type of atom
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znucl 5 # Atomic number of the possible type(s) of atom. Here boron.
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pp_dirpath "$ABI_PSPDIR" # Path to the directory were
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# pseudopotentials for tests are stored
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pseudos "B-q3" # Name and location of the pseudopotential
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#Definition of the atoms
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natom 14 # There are 14 atoms
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typat 14*1 # They all are of type 1, that is, Carbon
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xcart # Location of the atoms, given in cartesian coordinates (angstrom):
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6.23174441376337462 11.10650949517181125 8.80369514094791228
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6.46975493123427281 11.64662037074667290 7.38942614477337933
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6.06260066201525571 9.92651732450364754 7.48967117179688202
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7.80101706261892769 10.57816432104265840 7.83061522324544157
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6.31690262930086011 8.31702761150885550 7.01500573994981380
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7.75164346206343247 7.71450195176475972 8.07490331742471490
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7.03603095641418808 9.37653827161064335 6.05099299166473248
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9.17770300902474467 7.98319528851733384 8.99010444257574015
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7.16405045957283093 10.88564910545551710 6.23700501567613319
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7.62758557507984225 5.97498074889332820 7.97176704264589375
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7.14341418637742454 10.01632171818918770 9.42744042423526629
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8.44317230240882566 9.32780744990434307 8.78315808382683194
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6.51462241221419625 6.81056643770915038 7.30106028716855171
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8.83833328151791164 6.50337987446461785 8.70844982986595006
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#k point grid definition
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# We set the grid manually to impose a computation at Gamma point
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# (only available value for a molecule)
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kptopt 0 # Option for manual setting of k-points
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istwfk *1 # No time-reversal symmetry optimization (not compatible with WVL)
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nkpt 1 # Number of k-points (here only gamma)
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kpt 3*0. # - K-point coordinates in reciprocal space
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#Parameters for the SCF procedure
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nstep 20 # Maximal number of SCF cycles
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tolwfr 1.0d-14 # Will stop when, twice in a row, the difference
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# between two consecutive evaluations of wavefunction residual
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# differ by less than tolwfr
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# This convergence criterion is adapted to direct minimization
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# algorithm (iscf=0)
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#Miscelaneous parameters
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prtwf 0 # Do not print wavefunctions
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prtden 0 # Do not print density
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prteig 0 # Do not print eigenvalues
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optstress 0 # Stress tensor computation is not relevant here
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = HAVE_BIGDFT
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#%% exclude_builders = ubu_intel_16.0_mpich
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#%% [files]
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#%% [paral_info]
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#%% max_nprocs = 14
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#%% nprocs_to_test = 1, 2, 4, 8, 10, 12
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#%% [NCPU_1]
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#%% files_to_test = tgswvl_1_MPI1.abo, tolnlines = 3, tolabs = 1.1e-5, tolrel= 1.1e-4
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#%% [NCPU_2]
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#%% files_to_test = tgswvl_1_MPI2.abo, tolnlines = 3, tolabs = 1.1e-5, tolrel= 1.1e-4
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#%% [NCPU_4]
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#%% files_to_test = tgswvl_1_MPI4.abo, tolnlines = 3, tolabs = 1.1e-5, tolrel= 1.1e-4
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#%% [NCPU_8]
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#%% files_to_test = tgswvl_1_MPI8.abo, tolnlines = 3, tolabs = 1.1e-5, tolrel= 1.1e-4
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#%% [NCPU_10]
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#%% files_to_test = tgswvl_1_MPI10.abo, tolnlines = 4, tolabs = 1.1e-4, tolrel= 1.1e-4
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#%% [NCPU_12]
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#%% files_to_test = tgswvl_1_MPI12.abo, tolnlines = 3, tolabs = 1.1e-5, tolrel= 1.1e-4
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#%% [extra_info]
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#%% authors = D. Caliste
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#%% keywords = NC,WVL
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#%% description =
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#%% Input for PARAL_GSWVL tutorial
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#%% 14 atom boron cluster, parallel calculation
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#%%<END TEST_INFO>
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