mirror of https://github.com/abinit/abinit.git
73 lines
1.7 KiB
Plaintext
73 lines
1.7 KiB
Plaintext
# Crystalline stishovite : computation of the total energy
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# test of EFG using full PAW and also simple point charge model
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#
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#Specific to ground state calculation
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ecut 10 # Use ecut 20 for converged results
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pawecutdg 50
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prtpot 0
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prtden 0
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prtvhxc 0
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prtwf 0
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prteig 0
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nucefg 3 # this value computes EFG using PAW and also point charge model
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quadmom 0.00 -0.0261 # quad moments of Si-29 and O-17 in barns
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ptcharge 4.0 -2.0 # ionic charges of silicon and oxygen at the 1st-year chemistry level
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toldfe 1.0D-4 eV
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#######################################################################
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#Common input variables
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#Definition of the unit cell
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acell 4.1593 4.1593 2.6613 angstrom
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# kspace grid
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kptopt 1
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ngkpt 2 2 4 # Use ngkpt 4 4 6 for converged results
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#Definition of the atom types
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ntypat 2 # There are two types of atom
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znucl 14 8 # The keyword "znucl" refers to the atomic number of the
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#Definition of the atoms
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natom 6 #
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typat 1 1 2 2 2 2 # Si = 1, O = 2
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xred
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0.0 0.0 0.0
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0.5 0.5 0.5
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0.3063 0.3063 0.0
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-0.3063 -0.3063 0.0
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0.1937 0.8063 0.5
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0.8063 0.1937 0.5
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nstep 50 # Maximal number of SCF cycles
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diemac 3.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "si_ps.736.lda, o_ps.736.lda"
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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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#%% t35.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords =
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#%% description =
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#%% Stishovite, high-pressure polymorph of SiO2. LDA.
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#%% Computation of the electric field gradient at each site using both PAW and
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#%% a simple point charge model. Coded and contributed by J. Zwanziger.
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#%% topics = EFG
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#%%<END TEST_INFO>
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