mirror of https://github.com/abinit/abinit.git
72 lines
2.0 KiB
Plaintext
72 lines
2.0 KiB
Plaintext
# Crystalline alpha-quartz
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# 1 atom is displaced : output POSCAR and FORCES files, in VASP style, for further
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# interfacing with frozen phonon codes (PHON, frophon...)
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prtposcar 1
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# Fix order in typat: the POSCAR files impose ordering of atomic types!
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# with different input order for abinit, the resulting files will be re-ordered to the following anyway
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typat 1 1 1 2 2 2 2 2 2
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# number of self-consistent field steps
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nstep 20
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diemac 4.0
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tolvrs 1d-5
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# energy cutoff [Ha]:
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ecut 6
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#Definition of the k-point grid
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occopt 1 # Semiconductor
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kptopt 1 # Option for the automatic generation of k points, taking
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# into account the symmetry
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ngkpt 3 3 2
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nshiftk 1
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shiftk 0.0 0.0 0.5
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# Definition of the atom types
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znucl 14 8
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# Definition of the atoms
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natom 9
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ntypat 2
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# Experimental parameters (Wyckoff pag 312)
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# u(Si)= 0.465
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# x= 0.415 ; y= 0.272 ; z= 0.120
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acell 2*4.91304 5.40463 Angstrom
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xred
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0.465 0.000 0.0001 #Si displaced along z
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0.000 0.465 2/3 #Si
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-0.465 -0.465 1/3 #Si
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0.415 0.272 0.120 #O
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-0.143 -0.415 0.4533333333333333 #O
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0.272 0.415 0.5466666666666666 #O
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-0.272 0.143 0.7866666666666666 #O
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0.143 -0.272 -0.120 #O
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-0.415 -0.143 0.2133333333333333 #O
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rprim 5.0000000000e-01 -8.6602540378e-01 0.0000000000e+00
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5.0000000000e-01 8.6602540378e-01 0.0000000000e+00
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0.0000000000e+00 0.0000000000e+00 1.0000000000e+00
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc, 08o_001023.pspfhi"
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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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#%% t01.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 9
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords =
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#%% description =
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#%% Test prtposcar input variable. For simple SiO2 with 1 displaced atom, output
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#%% POSCAR and FORCES files.
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#%%<END TEST_INFO>
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