mirror of https://github.com/phonopy/phonopy.git
82 lines
1.7 KiB
Plaintext
82 lines
1.7 KiB
Plaintext
$title supercell-001
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$symmetry c1
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$coord file=coord
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$periodic 3
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$lattice
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31.07388880 0.00000000 0.00000000
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0.00000000 31.07388880 0.00000000
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0.00000000 0.00000000 31.07388880
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$kpoints
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nkpoints 2 2 2
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$riper
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pqmatdiag on
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pqsingtol 1.0d-7
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sigma 0.002
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$operating system unix
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$atoms
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si 1-216 \
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basis =si cry-SVP \
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jbas =si universal
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$basis file=basis
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$optimize
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internal on
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redundant on
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cartesian off
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global off
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basis off
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$rundimensions
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dim(fock,dens)=8428644
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natoms=216
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nshell=1728
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nbf(CAO)=4104
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dim(trafo[SAO<-->AO/CAO])=4536
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rhfshells=1
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nbf(AO)=3888
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$scfmo file=mos
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$closed shells
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a 1-1512 ( 2 )
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$thize 0.10000000E-04
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$thime 5
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$scfdump
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$scfintunit
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unit=30 size=0 file=twoint
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$maxcor 500 MiB per_core
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$drvopt
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cartesian on
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basis off
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global off
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hessian on
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dipole on
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nuclear polarizability
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$interconversion off
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qconv=1.d-7
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maxiter=25
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$coordinateupdate
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dqmax=0.3
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interpolate on
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statistics 5
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$forceupdate
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ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
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threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
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$forceinit on
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diag=default
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$energy file=energy
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$grad file=gradient
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$forceapprox file=forceapprox
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$dft
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functional pbe
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gridsize m4
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$scfconv 10
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$ricore 0
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$rij
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$jbas file=auxbasis
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$marij
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$last step riper
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$scfdiis
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errvec=sFDs
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$scfdamp start=1.500 step=0.100 min=0.100
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$scforbitalshift automatic 0.2
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$scfiterlimit 200
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$last SCF energy change = -62488.082
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$end
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