| [ebcade] | 1 | # ParallelCarParinello - main configuration file - created with molecuilder
|
|---|
| 2 |
|
|---|
| 3 | mainname pcp # programm name (for runtime files)
|
|---|
| 4 | defaultpath not specified/BondFragment3/ # where to put files during runtime
|
|---|
| 5 | pseudopotpath not specified # where to find pseudopotentials
|
|---|
| 6 |
|
|---|
| 7 | ProcPEGamma 8 # for parallel computing: share constants
|
|---|
| 8 | ProcPEPsi 1 # for parallel computing: share wave functions
|
|---|
| 9 | DoOutVis 0 # Output data for OpenDX
|
|---|
| 10 | DoOutMes 1 # Output data for measurements
|
|---|
| 11 | DoOutOrbitals 0 # Output all Orbitals
|
|---|
| 12 | DoOutCurr 0 # Ouput current density for OpenDx
|
|---|
| 13 | DoOutNICS 0 # Output Nucleus independent current shieldings
|
|---|
| 14 | DoPerturbation 0 # Do perturbation calculate and determine susceptibility and shielding
|
|---|
| 15 | DoFullCurrent 0 # Do full perturbation
|
|---|
| 16 | DoConstrainedMD 0 # Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
|
|---|
| 17 | Thermostat Berendsen 2.5 # Which Thermostat and its parameters to use in MD case.
|
|---|
| 18 | CommonWannier 0 # Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
|
|---|
| 19 | SawtoothStart 0.01 # Absolute value for smooth transition at cell border
|
|---|
| 20 | VectorPlane 0 # Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
|
|---|
| 21 | VectorCut 0 # Cut plane axis value
|
|---|
| 22 | AddGramSch 1 # Additional GramSchmidtOrtogonalization to be safe
|
|---|
| 23 | Seed 1 # initial value for random seed for Psi coefficients
|
|---|
| 24 |
|
|---|
| 25 | MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps
|
|---|
| 26 | Deltat 0.01 # time per MD step
|
|---|
| 27 | OutVisStep 10 # Output visual data every ...th step
|
|---|
| 28 | OutSrcStep 5 # Output "restart" data every ..th step
|
|---|
| 29 | TargetTemp 0.000950045 # Target temperature
|
|---|
| 30 | MaxPsiStep 3 # number of Minimisation steps per state (0 - default)
|
|---|
| 31 | EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals
|
|---|
| 32 |
|
|---|
| 33 | # Values specifying when to stop
|
|---|
| 34 | MaxMinStep 100 # Maximum number of steps
|
|---|
| 35 | RelEpsTotalE 1e-07 # relative change in total energy
|
|---|
| 36 | RelEpsKineticE 1e-05 # relative change in kinetic energy
|
|---|
| 37 | MaxMinStopStep 7 # check every ..th steps
|
|---|
| 38 | MaxMinGapStopStep 1 # check every ..th steps
|
|---|
| 39 |
|
|---|
| 40 | # Values specifying when to stop for INIT, otherwise same as above
|
|---|
| 41 | MaxInitMinStep 100 # Maximum number of steps
|
|---|
| 42 | InitRelEpsTotalE 1e-05 # relative change in total energy
|
|---|
| 43 | InitRelEpsKineticE 0.0001 # relative change in kinetic energy
|
|---|
| 44 | InitMaxMinStopStep 7 # check every ..th steps
|
|---|
| 45 | InitMaxMinGapStopStep 1 # check every ..th steps
|
|---|
| 46 |
|
|---|
| 47 | BoxLength # (Length of a unit cell)
|
|---|
| 48 | 8.02921
|
|---|
| 49 | 0 7.142
|
|---|
| 50 | 0 0 6.78
|
|---|
| 51 |
|
|---|
| 52 | ECut 128 # energy cutoff for discretization in Hartrees
|
|---|
| 53 | MaxLevel 5 # number of different levels in the code, >=2
|
|---|
| 54 | Level0Factor 2 # factor by which node number increases from S to 0 level
|
|---|
| 55 | RiemannTensor 0 # (Use metric)
|
|---|
| 56 | PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown
|
|---|
| 57 | MaxPsiDouble 7 # here: specifying both maximum number of SpinUp- and -Down-states
|
|---|
| 58 | PsiMaxNoUp 7 # here: specifying maximum number of SpinUp-states
|
|---|
| 59 | PsiMaxNoDown 7 # here: specifying maximum number of SpinDown-states
|
|---|
| 60 | AddPsis 0 # Additional unoccupied Psis for bandgap determination
|
|---|
| 61 |
|
|---|
| 62 | RCut 20 # R-cut for the ewald summation
|
|---|
| 63 | StructOpt 0 # Do structure optimization beforehand
|
|---|
| 64 | IsAngstroem 1 # 0 - Bohr, 1 - Angstroem
|
|---|
| 65 | RelativeCoord 0 # whether ion coordinates are relative (1) or absolute (0)
|
|---|
| 66 | MaxTypes 2 # maximum number of different ion types
|
|---|
| 67 |
|
|---|
| 68 | # Ion type data (PP = PseudoPotential, Z = atomic number)
|
|---|
| 69 | #Ion_TypeNr. Amount Z RGauss L_Max(PP)L_Loc(PP)IonMass # chemical name, symbol
|
|---|
| 70 | Ion_Type1 6 1 1.0 3 3 1.00800000000 Hydrogen H
|
|---|
| 71 | Ion_Type2 2 6 1.0 3 3 12.01100000000 Carbon C
|
|---|
| 72 | #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
|
|---|
| 73 | Ion_Type2_1 4.639253645 3.129299990 3.389999987 0 # molecule nr 0
|
|---|
| 74 | Ion_Type2_2 3.389953663 4.012699977 3.389999987 0 # molecule nr 1
|
|---|
| 75 | Ion_Type1_1 4.639253645 2.500000000 2.500000000 0 # molecule nr 2
|
|---|
| 76 | Ion_Type1_2 4.639253645 2.500000000 4.279999974 0 # molecule nr 3
|
|---|
| 77 | Ion_Type1_3 5.529207308 3.758650828 3.389999987 0 # molecule nr 4
|
|---|
| 78 | Ion_Type1_4 2.500000000 3.383349139 3.389999987 0 # molecule nr 5
|
|---|
| 79 | Ion_Type1_5 3.389953663 4.641999968 2.500000000 0 # molecule nr 6
|
|---|
| 80 | Ion_Type1_6 3.389953663 4.641999968 4.279999974 0 # molecule nr 7
|
|---|
