! Wavefunction optimization using default setting
!
&CPMD
OPTIMIZE WAVEFUNCTION
&END
&SYSTEM
SYMMETRY
1
CELL
10.2612 1.0 1.0 0.0 0.0 0.0
CUTOFF
13.
&END
&ATOMS
*SI_SGS KLEINMAN-BYLANDER RAGGIO=1.7
LMAX=P
8
.00000 .00000 .00000 1
.00000 5.13000 5.13000 1
5.13000 .00000 5.13000 1
5.13000 5.13000 .00000 1
2.56500 2.56500 2.56500 1
2.56500 7.69500 7.69500 1
7.69500 2.56500 7.69500 1
7.69500 7.69500 2.56500 1
&END
! Restart for wavefunction optimization of test_0001
! Increasing the cutoff to 18 Ry
! Storing the wavefunction in 32 bit precision
!
&CPMD
OPTIMIZE WAVEFUNCTION
RESTART WAVEFUNCTION LATEST
COMPRESS WRITE32
&END
&SYSTEM
SYMMETRY
1
CELL
10.2612 1.0 1.0 0.0 0.0 0.0
CUTOFF
18.
&END
! Restart wavefunction optimization from test_0004
! use preconditioned conjugate gradients
! store wavefunction by projection on atomic functions
! (use the default setting, minimal STO basis)
! randomize wavefunction to get orthogonalization invoked
!
&CPMD
OPTIMIZE WAVEFUNCTION
RESTART WAVEFUNCTION LATEST
RANDOMIZE WAVEFUNCTION
1.D-5
PCG
COMPRESS WRITEAO
&END
! Optimize wavefunction starting from random guess
! Store the final density
! use a reduced accuracy for the density (DUAL)
! Print additional information every 10 steps
! store the wavefunction every 20 steps
!
&CPMD
OPTIMIZE WAVEFUNCTION
INITIALIZE WAVEFUNCTION RANDOM
DUAL
3
PRINT INFO
10
STORE
20
&END
! Wavefunction optimization with LSD
! Print electron density
! Give bond angles and bond length
!
&CPMD
OPTIMIZE WAVEFUNCTION
LSD
RHOOUT
STRUCTURE BONDS ANGLES
&END
&SYSTEM
SYMMETRY
1
CELL
18.00 1.0 1.0 0.0 0.0 0.0
CUTOFF
12.
MULTIPLICITY
3
&END
! Wavefunction optimization with LSD
! Use isolated system option
!
&CPMD
OPTIMIZE WAVEFUNCTION
LSD
&END
&SYSTEM
SYMMETRY
0
CELL
18.00 1.0 1.0 0.0 0.0 0.0
CUTOFF
12.
MULTIPLICITY
3
&END
! use gradient corrections (Becke-Perdew)
!
&DFT
GRADIENT CORRECTIONS BECKE88 PERDEW86
&END
! use gradient corrections (Becke-LYP)
! set cutoff for density in GC part to 1.D-7
!
&DFT
LDA CORRELATION LYP
GRADIENT CORRECTIONS BECKE88 LYP
GC-CUTOFF
1.D-7
&END
! Wavefunction optimization
! Vanderbilt PP
! LOWDIN ORTHOGONALIZATION
!
&CPMD
OPTIMIZE WAVEFUNCTION
LOWDIN ORTHOGONALIZATION
&END
&DFT
GRADIENT CORRECTIONS BECKE88 PERDEW86
GC-CUTOFF
5.D-5
&END
&SYSTEM
SYMMETRY
1
CELL
12.00 1.0 1.0 0.0 0.0 0.0
CUTOFF
25.
&END
&ATOMS
*O_VDB_BP_140_100_135
0 0 0
1
0.0 0.0 0.0
*H_VDB_BP_080_060_075
0 0 0
2
1.188 0.000 1.447
1.188 0.000 -1.447
&END
! Wavefunction optimization
! Vanderbilt PP
! Spline interpolation of Q-functions
!
&CPMD
OPTIMIZE WAVEFUNCTION
SPLINE QFUNCTIONS POINTS
512
&END
! Geometry optimization
! Hessian DISCO
! GDIIS/DIIS method
! Change default convergence criteria
! Give bond angles and bond length
!
&CPMD
OPTIMIZE GEOMETRY
HESSIAN DISCO
GDIIS
5
ODIIS
6
CONVERGENCE
5.D-5 5.D-3
STRUCTURE BONDS ANGLES DIHEDRALS
&END
! Geometry optimization
! Restart coordinates and wavefunctions
! Use old Hessian
! Use BFGS method
! Switch on gradient corrections
! Change default convergence criteria
! Give bond angles and bond length
!
&CPMD
OPTIMIZE GEOMETRY
RESTART WAVEFUNCTION COORDINATES HESSIAN LATEST
BFGS
CONVERGENCE
1.D-5 1.D-3
STRUCTURE BONDS ANGLES DIHEDRALS
&END
! Geometry optimization
! Restart coordinates
! Setup an unit Hessian
! Use Vanderbilt PP
! RFO method
! Give bond angles and bond length
!
&CPMD
OPTIMIZE GEOMETRY
RESTART COORDINATES LATEST
HESSIAN UNIT
RFO
CONVERGENCE
1.D-5 1.D-4
STRUCTURE BONDS ANGLES DIHEDRALS
&END
! Wavefunction optimization
! Kohn-Sham Energies
!
&CPMD
OPTIMIZE WAVEFUNCTION
KOHN-SHAM ENERGIES
0
&END
! Kohn-Sham Energies
! Restart wavefunction
!
&CPMD
KOHN-SHAM ENERGIES
4
&END
! Kohn-Sham Energies
! Restart calculation
!
&CPMD
KOHN-SHAM ENERGIES
4
RESTART POTENTIAL WAVEFUNCTION COORDINATES LATEST
&END
! Wavefunction optimization
! LSD
! Kohn-Sham Energies
!
&CPMD
OPTIMIZE WAVEFUNCTION
LSD
KOHN-SHAM ENERGIES
4
&END
! LSD
! Kohn-Sham Energies
! Restart for higher accuracy
!
&CPMD
KOHN-SHAM ENERGIES
4
LSD
RESTART WAVEFUNCTION COORDINATES LATEST
DAVIDSON
4 5.D-6
&END
! Molecular dynamics
! use of annealing to increase the temperature
! initial temperature set to 30 Kelvin
!
&CPMD
MOLECULAR DYNAMICS
RESTART WAVEFUNCTION LATEST
ANNEALING
1.03
TEMPERATURE
30
MAXSTEP
100
TRAJECTORY OFF
EMASS
400
TIMESTEP
5
&END
! Molecular dynamics
! use of Nose thermostats to equilibrate the system
!
&CPMD
MOLECULAR DYNAMICS
RESTART WAVEFUNCTION COORDINATES VELOCITIES LATEST
TRAJECTORY SAMPLE
10
NOSE IONS
300 2000
NOSE ELECTRONS
0.0001 6000
NOSE PARAMETERS
8 8 4 40 125 1
MAXSTEP
200
EMASS
400
TIMESTEP
5
&END
! Molecular dynamics
! Restart of the full calculation
! use of Nose thermostats to equilibrate the system
!
&CPMD
MOLECULAR DYNAMICS
RESTART WAVEFUNCTION COORDINATES VELOCITIES LATEST
RESTART NOSEE NOSEP ACCUMULATORS
TRAJECTORY SAMPLE
10
NOSE IONS
300 2000
NOSE ELECTRONS
0.0001 6000
NOSE PARAMETERS
4 4 4 6 15 2
MAXSTEP
200
EMASS
400
TIMESTEP
5
&END
! Molecular dynamics
! Restart
! quench electrons
! use scaled masses and harmonic reference system
!
&CPMD
MOLECULAR DYNAMICS
RESTART WAVEFUNCTION COORDINATES VELOCITIES LATEST
TRAJECTORY SAMPLE
10
QUENCH ELECTRONS
SCALED MASSES
HARMONIC REFERENCE SYSTEM
HAMILTONIAN CUTOFF
2.
MAXSTEP
100
EMASS
500
TIMESTEP
12
&END
! Molecular Dynamics
! Restart Wavefunctions Coordinates Velocities
! Stress Tensor calculation
! Big memory option
&CPMD
MOLECULAR DYNAMICS
RESTART WAVEFUNCTIONS COORDINATES VELOCITIES LATEST
BIG MEMORY
MAXSTEP
100
STRESS TENSOR
2
EMASS
300
TIMESTEP
4
&END
! Molecular Dynamics
! Restart Wavefunctions Coordinates Velocities
! Vanderbilt PP, BLYP functional
! Use constraint nonorthogonal orbitals
! Big memory option
&CPMD
MOLECULAR DYNAMICS
NONORTHOGONAL ORBITALS
0.0001
RESTART WAVEFUNCTIONS COORDINATES VELOCITIES LATEST
BIG MEMORY
MAXSTEP
100
EMASS
300
TIMESTEP
4
&END
! Molecular Dynamics
! Restart Wavefunctions Coordinates
! Randomize Coordinates and Quench ions
! Reoptimize wavefunctions
! Vanderbilt PP, BLYP functional
! Write Restart file every 20 steps
! Use 2 Restart files
! Big memory option
&CPMD
MOLECULAR DYNAMICS
RESTART WAVEFUNCTIONS COORDINATES LATEST
BIG MEMORY
QUENCH IONS
QUENCH BO
RANDOMIZE COORDINATES
0.1
STORE
20
RESTFILE
2
MAXSTEP
100
EMASS
300
TIMESTEP
4
&END
! Constraints
!
&ATOMS
CONSTRAINTS
FIX STRUCTURE
1
DIST 1 2 -999.
END CONSTRAINTS
......
&END