| 1 | # ParallelCarParinello - main configuration file - created with molecuilder
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| 2 |
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| 3 | mainname pcp # programm name (for runtime files)
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| 4 | defaultpath not specified # where to put files during runtime
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| 5 | pseudopotpath not specified # where to find pseudopotentials
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| 6 |
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| 7 | ProcPEGamma 8 # for parallel computing: share constants
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| 8 | ProcPEPsi 1 # for parallel computing: share wave functions
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| 9 | DoOutVis 0 # Output data for OpenDX
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| 10 | DoOutMes 1 # Output data for measurements
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| 11 | DoOutOrbitals 0 # Output all Orbitals
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| 12 | DoOutCurr 0 # Ouput current density for OpenDx
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| 13 | DoOutNICS 0 # Output Nucleus independent current shieldings
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| 14 | DoPerturbation 0 # Do perturbation calculate and determine susceptibility and shielding
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| 15 | DoFullCurrent 0 # Do full perturbation
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| 16 | DoConstrainedMD 0 # Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
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| 17 | Thermostat Berendsen 2.5 # Which Thermostat and its parameters to use in MD case.
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| 18 | CommonWannier 0 # Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
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| 19 | SawtoothStart 0.01 # Absolute value for smooth transition at cell border
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| 20 | VectorPlane 0 # Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
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| 21 | VectorCut 0 # Cut plane axis value
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| 22 | AddGramSch 1 # Additional GramSchmidtOrtogonalization to be safe
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| 23 | Seed 1 # initial value for random seed for Psi coefficients
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| 24 |
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| 25 | MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps
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| 26 | Deltat 0.01 # time per MD step
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| 27 | OutVisStep 10 # Output visual data every ...th step
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| 28 | OutSrcStep 5 # Output "restart" data every ..th step
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| 29 | TargetTemp 0.000950045 # Target temperature
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| 30 | MaxPsiStep 0 # number of Minimisation steps per state (0 - default)
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| 31 | EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals
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| 32 |
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| 33 | # Values specifying when to stop
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| 34 | MaxMinStep 100 # Maximum number of steps
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| 35 | RelEpsTotalE 1e-07 # relative change in total energy
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| 36 | RelEpsKineticE 1e-05 # relative change in kinetic energy
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| 37 | MaxMinStopStep 0 # check every ..th steps
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| 38 | MaxMinGapStopStep 0 # check every ..th steps
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| 39 |
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| 40 | # Values specifying when to stop for INIT, otherwise same as above
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| 41 | MaxInitMinStep 100 # Maximum number of steps
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| 42 | InitRelEpsTotalE 1e-05 # relative change in total energy
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| 43 | InitRelEpsKineticE 0.0001 # relative change in kinetic energy
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| 44 | InitMaxMinStopStep 0 # check every ..th steps
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| 45 | InitMaxMinGapStopStep 0 # check every ..th steps
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| 46 |
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| 47 | BoxLength # (Length of a unit cell)
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| 48 | 20
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| 49 | 0 20
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| 50 | 0 0 20
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| 51 |
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| 52 | ECut 128 # energy cutoff for discretization in Hartrees
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| 53 | MaxLevel 5 # number of different levels in the code, >=2
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| 54 | Level0Factor 2 # factor by which node number increases from S to 0 level
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| 55 | RiemannTensor 0 # (Use metric)
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| 56 | PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown
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| 57 | MaxPsiDouble 0 # here: specifying both maximum number of SpinUp- and -Down-states
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| 58 | PsiMaxNoUp 0 # here: specifying maximum number of SpinUp-states
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| 59 | PsiMaxNoDown 0 # here: specifying maximum number of SpinDown-states
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| 60 | AddPsis 0 # Additional unoccupied Psis for bandgap determination
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| 61 |
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| 62 | RCut 20 # R-cut for the ewald summation
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| 63 | StructOpt 0 # Do structure optimization beforehand
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| 64 | IsAngstroem 1 # 0 - Bohr, 1 - Angstroem
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| 65 | RelativeCoord 0 # whether ion coordinates are relative (1) or absolute (0)
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| 66 | MaxTypes 1 # maximum number of different ion types
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| 67 |
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| 68 | # Ion type data (PP = PseudoPotential, Z = atomic number)
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| 69 | #Ion_TypeNr. Amount Z RGauss L_Max(PP)L_Loc(PP)IonMass # chemical name, symbol
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| 70 | Ion_Type1 2 1 1.0 3 3 1.00800000000 Hydrogen H
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| 71 | #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
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| 72 | Ion_Type1_1 5.000000000 5.000000000 5.000000000 0 # molecule nr 3
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| 73 | Ion_Type1_2 6.500000000 5.000000000 5.000000000 0 # molecule nr 4
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