mirror of https://github.com/abinit/abinit.git
80 lines
1.6 KiB
Plaintext
80 lines
1.6 KiB
Plaintext
#Silicon interstitial in a conventional cell -> 9 atoms total
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#Perform a geometry optimization with the FIRE algorithm
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boxcutmin 1.5
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prtpot 0
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prtvxc 0
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prtvha 0
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#I/O options:
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prtden 0 #Do not write density file
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prtwf 0 #Do not write wavefunctions
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#Geometry optimization
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ntime 12
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ionmov 15
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dtion 0.03
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!toldfe 1.0d-6
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tolrff 1.0e-2
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tolmxf 1.0e-4
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nnsclo 1
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optforces 2
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nstep 30 #number of steps in SCF
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# k-point sampling
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istwfk *1
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kptopt 1 #Automatically get k-points in a Monkhorst-Pack scheme
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ngkpt 1 1 1 #Grid-size of k-points
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nshiftk 1 #Apply one shift
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shiftk 0.5 0.5 0.5 #Shift
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enunit 1
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#Definition of the planewave basis set
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ecut 12.0 #hartrees
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ecutsm 0.5
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#Definition of the lattice parameters:
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acell 3*10.261200
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rprim 1.01 0.01 0.01
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-0.02 1.02 0.01
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0.00 0.01 0.99
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#Definition of the atom types
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ntypat 1 #one type of atoms
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znucl 14 #atomic number
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natom 9 #number of atoms
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typat *1 #atom type for each atom
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xred
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0.00 0.00 0.00
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0.149 0.151 0.35
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0.352 0.350 0.35
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0.00 0.50 0.50
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0.25 0.75 0.75
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0.50 0.00 0.50
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0.75 0.25 0.75
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0.50 0.50 0.00
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0.75 0.75 0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.psp"
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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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#%% t17.abo, tolnlines =0, tolabs =1.1e-11, tolrel = 2.0e-12, fld_options=-medium ;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = X. He
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#%% keywords = NC
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#%% description = Geometry optimization with FIRE (ionmov 15)
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#%%<END TEST_INFO>
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