52 lines
582 B
Plaintext
52 lines
582 B
Plaintext
&INFO
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single water molecule with pbc.
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default geometry optimization
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&END
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&CPMD
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OPTIMIZE GEOMETRY XYZ
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HESSIAN UNITY
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CONVERGENCE ORBITALS
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1.0d-7
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CONVERGENCE GEOMETRY
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3.0d-4
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ODIIS
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5
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MAXSTEP
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100
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MAXCPUTIME
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1500
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STRUCTURE BONDS ANGLES
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&END
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&DFT
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FUNCTIONAL BLYP
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GC-CUTOFF
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1.0d-06
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&END
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&SYSTEM
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SYMMETRY
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1
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CELL
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20.0 1.0 1.0 0.0 0.0 0.0
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CUTOFF
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70.0
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&END
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&ATOMS
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*O_MT_BLYP.psp KLEINMAN-BYLANDER
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LMAX=P
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1
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10.0 10.0 10.0
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*H_CVB_BLYP.psp
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LMAX=S
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2
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8.5 9.0 10.0
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11.5 9.0 10.0
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&END
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