mirror of https://github.com/abinit/abinit.git
70 lines
2.5 KiB
Plaintext
70 lines
2.5 KiB
Plaintext
# LiF. Interface with CC4S code (PAW pseudos)
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# Number of datasets: 2-step calculation
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ndtset 2
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iomode 1
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ngkpt 1 1 1 # Number of grid points for k-point generation
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nshiftk 1
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shiftk 0 0 0 # Mesh centered on gamma
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istwfk *1 # Required (for the time being)
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# Definition of the unit cell: fcc
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#acell 3*7.6079786 # Lattice constants (in atomic units)
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acell 3*7.7034756 # Lattice constants (in atomic units)
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rprim 0.0 0.5 0.5 # FCC primitive vectors
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0.5 0.0 0.5 # (to be scaled by acell)
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0.5 0.5 0.0
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ntypat 2 # Number of species
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znucl 3 9 # Z number of each species
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natom 2 # Number of atoms
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typat 1 2 # Type of each atom (index in znucl)
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xred 0.00 0.00 0.00 # Reduced coordinates of atom 1
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0.50 -0.50 -0.50 # Reduced coordinates of atom 2
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# Definition of the plane-wave basis set
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ecut 15.0 # Kinetic energy cut-off, in Hartree
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pawecutdg 30.0
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####################
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# Dataset 1: SCF run
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####################
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nband1 10 # Number of bands
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tolvrs1 1.0d-8 # Tolerance to stop SCF cycles
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###########################################
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# Dataset 2: CC4S interface
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###########################################
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optdriver2 6 # Activate GWR code
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gwr_task2 "CC4S"
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getden2 1
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nband2 40 # Number of (occ + empty) bands
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ecuteps2 4
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pp_dirpath "$ABI_PSPDIR/Psdj_paw_pw_std"
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pseudos "Li.xml, F.xml"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t08.abo, tolnlines = 10, tolabs = 2.0e-2, tolrel = 6.0e-1;
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#%% t08o_DS2_GridVectors.yaml, tolnlines = 0, tolabs = 2.0e-3, tolrel = 5.0e-2;
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#%% t08o_DS2_GridVectors.elements, tolnlines = 5, tolabs = 1.0e-2, tolrel = 1.0e-2;
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#%% t08o_DS2_EigenEnergies.yaml, tolnlines = 0, tolabs = 2.0e-3, tolrel = 5.0e-2;
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#%% t08o_DS2_EigenEnergies.elements, tolnlines = 5, tolabs = 1.0e-2, tolrel = 1.0e-2;
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#%% t08o_DS2_CoulombPotential.yaml, tolnlines = 0, tolabs = 2.0e-3, tolrel = 5.0e-2;
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#%% t08o_DS2_CoulombPotential.elements, tolnlines = 50, tolabs = 2.0e-3, tolrel = 5.0e-2;
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#%% t08o_DS2_CoulombVertex.yaml, tolnlines = 0, tolabs = 2.0e-3, tolrel = 5.9e-2;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = PAW, CC4S
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#%% description =
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#%% LiF. Interface with CC4S code with PAW pseudos
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#%%<END TEST_INFO>
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