Regarding D2 and D3 corrections
Posted: Sun Jun 01, 2014 5:04 pm
Dear all,
I am calculating vdw corrected DFT calculations set of moleculr and layered materials. Surprisingly, in all cases D2 works ell than D3. Just clear me abt my prepared ips for confirmation whether any missing flags
Thanks in advance
D2
SYSTEM = interface
Start parameters:
ISPIN = 1 spin polarized calculation?
PREC = Accurate other possibilities: Normal - Low|Medium|High
NELM = 500
ENCUT = 800
NPAR = 4
GGA = PE
Electronic relaxation:
ALGO = Fast algorithm Normal-Blocked Davidson Very_Fast-RMM-DIIS Fast-Mixture
EDIFF = 5E-06 stopping criterion
Electronic relaxation 2 (details)
LDIAG = T sub-space diagonalisation
Ionic relaxation:
NSW = 1000 number of ionic relaxation steps
IBRION = 1 update method -1-no 0-MD 1-quasi Newton 2-CG 3-damped MD 5-Hessian
POTIM = 0.1 step size | timestep | scale optimization
ISIF = 3 relax 2-only atoms 3-everything 4-atoms,cellshape 5-cellshape
EDIFFG = -1E-02 stopping criterion on gradients; if positive on energies
PSTRESS=0
DOS related options:
ISMEAR = 0 smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Bl?chl
SIGMA = 0.2 width
IVDW = 1
D3
SYSTEM = interface
Start parameters:
ISPIN = 1 spin polarized calculation?
PREC = Accurate other possibilities: Normal - Low|Medium|High
NELM = 500
ENCUT = 800
NPAR = 4
GGA = PE
Electronic relaxation:
ALGO = Fast algorithm Normal-Blocked Davidson Very_Fast-RMM-DIIS Fast-Mixture
EDIFF = 5E-06 stopping criterion
Electronic relaxation 2 (details)
LDIAG = T sub-space diagonalisation
Ionic relaxation:
NSW = 1000 number of ionic relaxation steps
IBRION = 1 update method -1-no 0-MD 1-quasi Newton 2-CG 3-damped MD 5-Hessian
POTIM = 0.1 step size | timestep | scale optimization
ISIF = 3 relax 2-only atoms 3-everything 4-atoms,cellshape 5-cellshape
EDIFFG = -1E-02 stopping criterion on gradients; if positive on energies
PSTRESS=0
DOS related options:
ISMEAR = 0 smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Bl?chl
SIGMA = 0.2 width
IVDW = 11
I am calculating vdw corrected DFT calculations set of moleculr and layered materials. Surprisingly, in all cases D2 works ell than D3. Just clear me abt my prepared ips for confirmation whether any missing flags
Thanks in advance
D2
SYSTEM = interface
Start parameters:
ISPIN = 1 spin polarized calculation?
PREC = Accurate other possibilities: Normal - Low|Medium|High
NELM = 500
ENCUT = 800
NPAR = 4
GGA = PE
Electronic relaxation:
ALGO = Fast algorithm Normal-Blocked Davidson Very_Fast-RMM-DIIS Fast-Mixture
EDIFF = 5E-06 stopping criterion
Electronic relaxation 2 (details)
LDIAG = T sub-space diagonalisation
Ionic relaxation:
NSW = 1000 number of ionic relaxation steps
IBRION = 1 update method -1-no 0-MD 1-quasi Newton 2-CG 3-damped MD 5-Hessian
POTIM = 0.1 step size | timestep | scale optimization
ISIF = 3 relax 2-only atoms 3-everything 4-atoms,cellshape 5-cellshape
EDIFFG = -1E-02 stopping criterion on gradients; if positive on energies
PSTRESS=0
DOS related options:
ISMEAR = 0 smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Bl?chl
SIGMA = 0.2 width
IVDW = 1
D3
SYSTEM = interface
Start parameters:
ISPIN = 1 spin polarized calculation?
PREC = Accurate other possibilities: Normal - Low|Medium|High
NELM = 500
ENCUT = 800
NPAR = 4
GGA = PE
Electronic relaxation:
ALGO = Fast algorithm Normal-Blocked Davidson Very_Fast-RMM-DIIS Fast-Mixture
EDIFF = 5E-06 stopping criterion
Electronic relaxation 2 (details)
LDIAG = T sub-space diagonalisation
Ionic relaxation:
NSW = 1000 number of ionic relaxation steps
IBRION = 1 update method -1-no 0-MD 1-quasi Newton 2-CG 3-damped MD 5-Hessian
POTIM = 0.1 step size | timestep | scale optimization
ISIF = 3 relax 2-only atoms 3-everything 4-atoms,cellshape 5-cellshape
EDIFFG = -1E-02 stopping criterion on gradients; if positive on energies
PSTRESS=0
DOS related options:
ISMEAR = 0 smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Bl?chl
SIGMA = 0.2 width
IVDW = 11