mirror of https://github.com/abinit/abinit.git
76 lines
1.8 KiB
Plaintext
76 lines
1.8 KiB
Plaintext
# ABINIT=/home/jzwanzig/code/abinit/6.4.3-public/tmp/src/98_main/abinit
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# PSPBASE=/home/jzwanzig/MyPP/atompaw
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# PSPLIST=Si/rpaw-1.55/pbesol/Si.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit O/rpaw-1.45/pbesol/O.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit
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# Crystalline stishovite : computation of the total energy
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# and EFG tensors using LDA PAW data
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#
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#Specific to ground state calculation
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ecut 10
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kptopt 1
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pawecutdg 11
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nucefg 2
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quadmom 0.0 -0.02558
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nucfc 1
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toldff 1.0D-12
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nband 16
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nbdbuf 0
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prtwf 0
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prtden 0
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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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ngkpt 2 2 4
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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 2 2 1 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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0.3063 0.3063 0.0
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-0.3063 -0.3063 0.0
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0.5 0.5 0.5
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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 10 # 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.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit, O.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit"
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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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#%% t10.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, 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 = PAW
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#%% description =
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#%% Stishovite (a polymorph of SiO2)
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#%% Test PBEsol in the PAW formalism, using PAW datasets created with atompaw linked with libxc.
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#%% Note that the value of ixc is not present in the input file, but it is present in the ATOMPAW dataset (pspxc = -116133)
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#%%<END TEST_INFO>
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