mirror of https://github.com/abinit/abinit.git
163 lines
6.2 KiB
Plaintext
163 lines
6.2 KiB
Plaintext
# Input for PARAL_GSWVL tutorial
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# 65-atom alkane chain of 65 atoms, 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 0.30 # Wavelet H step grid
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wvl_crmult 7 # 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 2 # Activation of the simple mixing scheme for the density.
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nwfshist 6 # Activation of DIIS algoithm for the calculation of wavefunctions
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# (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*100 # 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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nsym 1 # Do not use symmetries (not relevant here)
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#Definition of the atom types and pseudopotentials
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ntypat 2 # There is only one type of atom
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znucl 6 1 # Atomic number of the possible type(s) of atom. Here boron, hydrogen.
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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 "C-q4, H-q1" # Name and location of the pseudopotentials
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#Definition of the atoms
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natom 65 # There are 65 atoms
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typat 21*1 44*2 # 21 are of type 1 (carbon), 44 are of type 2 (hydrogen)
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xcart # Location of the atoms, given in cartesian coordinates (angstrom):
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0.00000 0.00000 0.00000
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0.00000 0.88250 1.24804
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0.00000 0.00000 2.49609
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0.00000 0.88250 3.74413
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0.00000 0.00000 4.99217
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0.00000 0.88250 6.24022
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0.00000 0.00000 7.48826
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0.00000 0.88250 8.73630
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0.00000 0.00000 9.98435
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0.00000 0.88250 11.23239
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0.00000 0.00000 12.48043
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0.00000 0.88250 13.72848
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0.00000 0.00000 14.97652
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0.00000 0.88250 16.22457
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0.00000 0.00000 17.47261
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0.00000 0.88250 18.72065
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0.00000 0.00000 19.96870
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0.00000 0.88250 21.21674
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0.00000 0.00000 22.46478
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0.00000 0.88250 23.71283
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0.00000 0.00000 24.96087
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0.00000 0.61775 -0.87363
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0.87363 -0.61775 0.00000
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-0.87363 -0.61775 0.00000
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0.87363 1.50025 1.24804
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-0.87363 1.50025 1.24804
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0.87363 -0.61775 2.49609
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-0.87363 -0.61775 2.49609
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0.87363 1.50025 3.74413
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-0.87363 1.50025 3.74413
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0.87363 -0.61775 4.99217
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-0.87363 -0.61775 4.99217
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0.87363 1.50025 6.24022
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-0.87363 1.50025 6.24022
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0.87363 -0.61775 7.48826
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-0.87363 -0.61775 7.48826
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0.87363 1.50025 8.73630
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-0.87363 1.50025 8.73630
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0.87363 -0.61775 9.98435
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-0.87363 -0.61775 9.98435
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0.87363 1.50025 11.23239
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-0.87363 1.50025 11.23239
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0.87363 -0.61775 12.48043
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-0.87363 -0.61775 12.48043
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0.87363 1.50025 13.72848
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-0.87363 1.50025 13.72848
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0.87363 -0.61775 14.97652
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-0.87363 -0.61775 14.97652
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0.87363 1.50025 16.22457
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-0.87363 1.50025 16.22457
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0.87363 -0.61775 17.47261
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-0.87363 -0.61775 17.47261
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0.87363 1.50025 18.72065
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-0.87363 1.50025 18.72065
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0.87363 -0.61775 19.96870
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-0.87363 -0.61775 19.96870
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0.87363 1.50025 21.21674
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-0.87363 1.50025 21.21674
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0.87363 -0.61775 22.46478
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-0.87363 -0.61775 22.46478
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0.87363 1.50025 23.71283
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-0.87363 1.50025 23.71283
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0.87363 -0.61775 24.96087
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-0.87363 -0.61775 24.96087
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0.00000 0.61775 25.83450
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Angstrom
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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-4 # 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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#%% exclude_builders = scope_gnu_10.2_paral
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#%% need_cpp_vars = HAVE_BIGDFT
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#%% [files]
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#%% files_to_test =
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#%% [paral_info]
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#%% max_nprocs = 64
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#%% nprocs_to_test = 24, 32, 48
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#%% [NCPU_24]
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#%% files_to_test = tgswvl_2_MPI24.abo, tolnlines = 0, tolabs = 0.0, tolrel= 0.0
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#%% [NCPU_32]
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#%% files_to_test = tgswvl_2_MPI32.abo, tolnlines = 0, tolabs = 0.0, tolrel= 0.0
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#%% [NCPU_48]
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#%% files_to_test = tgswvl_2_MPI48.abo, tolnlines = 0, tolabs = 0.0, tolrel= 0.0
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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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#%% 65-atom alkane chain of 65 atoms, parallel calculation
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#%% WARNING : This test might not be functional anymore.
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#%% It has not been tested since the final v10.3.0 of ABINIT due to unexplained failure
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#%% at the merge between v10.2.2 and previous commits in v10.3.0, both working.
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#%%<END TEST_INFO>
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