Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
SCF PARAMETERS Density guess: ATOMIC
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max_scf: 128
max_scf_history: 0
max_diis: 4
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eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
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level_shift [a.u.]: 0.00
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Mixing method: BROYDEN_MIXING
charge density mixing in g-space
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No outer SCF
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVE
MD_PAR| Number of time steps 200
MD_PAR| Time step [fs] 1.000000
MD_PAR| Temperature [K] 298.150000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 iro2oh-pos-1.xyz
MD_PAR| Velocities 1 iro2oh-vel-1.xyz
MD_PAR| Energies 1 iro2oh-1.ener
MD_PAR| Dump 10 iro2oh-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 3.60151836416E+08 5.74131556349E+08 7.00918452320E+08
ROT| x -0.150543616102 0.199097862611 0.968347386403
ROT| y -0.988254936739 -0.056311354538 -0.142060590456
ROT| z 0.026244993070 -0.978360400085 0.205236760560
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 70
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 207
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 298.150000
MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000
Spin 1
Number of electrons: 340
Number of occupied orbitals: 340
Number of molecular orbitals: 340
Spin 2
Number of electrons: 339
Number of occupied orbitals: 339
Number of molecular orbitals: 340
Number of orbital functions: 1214
Number of independent orbital functions: 1214
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
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