| 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 /mount/bespin/heber/tmp/BOSS/Acetanilide/ # where to put files during runtime
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| 5 | pseudopotpath /mount/bespin/heber/workspace/espack/pcp/defaults/pseudopot/ # where to find pseudopotentials
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| 6 |
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| 7 | ProcPEGamma 2 # for parallel computing: share constants
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| 8 | ProcPEPsi 1 # for parallel computing: share wave functions
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| 9 | DoOutVis 1 # 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 | CommonWannier 0 # Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
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| 17 | SawtoothStart 0.01 # Absolute value for smooth transition at cell border
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| 18 | VectorPlane -1 # Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
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| 19 | VectorCut 0 # Cut plane axis value
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| 20 | AddGramSch 1 # Additional GramSchmidtOrtogonalization to be safe
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| 21 | Seed 10 # initial value for random seed for Psi coefficients
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| 22 |
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| 23 | MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps
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| 24 | Deltat 1 # time per MD step
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| 25 | OutVisStep 10 # Output visual data every ...th step
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| 26 | OutSrcStep 5 # Output "restart" data every ..th step
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| 27 | TargetTemp 0.000950045 # Target temperature
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| 28 | MaxPsiStep 3 # number of Minimisation steps per state (0 - default)
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| 29 | EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals
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| 30 |
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| 31 | # Values specifying when to stop
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| 32 | MaxMinStep 100 # Maximum number of steps
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| 33 | RelEpsTotalE 1e-07 # relative change in total energy
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| 34 | RelEpsKineticE 1e-05 # relative change in kinetic energy
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| 35 | MaxMinStopStep 26 # check every ..th steps
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| 36 | MaxMinGapStopStep 2 # check every ..th steps
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| 37 |
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| 38 | # Values specifying when to stop for INIT, otherwise same as above
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| 39 | MaxInitMinStep 100 # Maximum number of steps
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| 40 | InitRelEpsTotalE 1e-05 # relative change in total energy
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| 41 | InitRelEpsKineticE 0.0001 # relative change in kinetic energy
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| 42 | InitMaxMinStopStep 26 # check every ..th steps
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| 43 | InitMaxMinGapStopStep 2 # check every ..th steps
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| 44 |
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| 45 | BoxLength # (Length of a unit cell)
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| 46 | 17.862
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| 47 | 0 13.75
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| 48 | 0 0 14.041
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| 49 |
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| 50 | ECut 50 # energy cutoff for discretization in Hartrees
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| 51 | MaxLevel 4 # number of different levels in the code, >=2
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| 52 | Level0Factor 2 # factor by which node number increases from S to 0 level
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| 53 | RiemannTensor 0 # (Use metric)
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| 54 | PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown
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| 55 | MaxPsiDouble 26 # here: specifying both maximum number of SpinUp- and -Down-states
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| 56 | PsiMaxNoUp 26 # here: specifying maximum number of SpinUp-states
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| 57 | PsiMaxNoDown 26 # here: specifying maximum number of SpinDown-states
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| 58 | AddPsis 0 # Additional unoccupied Psis for bandgap determination
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| 59 |
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| 60 | RCut 20 # R-cut for the ewald summation
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| 61 | StructOpt 0 # Do structure optimization beforehand
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| 62 | IsAngstroem 1 # 0 - Bohr, 1 - Angstroem
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| 63 | RelativeCoord 0 # whether ion coordinates are relative (1) or absolute (0)
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| 64 | MaxTypes 4 # maximum number of different ion types
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| 65 |
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| 66 | # Ion type data (PP = PseudoPotential, Z = atomic number)
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| 67 | #Ion_TypeNr. Amount Z RGauss L_Max(PP)L_Loc(PP)IonMass # chemical name, symbol
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| 68 | Ion_Type1 9 1 1.0 3 3 1.00794700000 Hydrogen H
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| 69 | Ion_Type2 8 6 1.0 3 3 12.01070000000 Carbon C
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| 70 | Ion_Type3 1 7 1.0 3 3 14.00672000000 Nitrogen N
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| 71 | Ion_Type4 1 8 1.0 3 3 15.99943000000 Oxygen O
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| 72 | #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
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| 73 | Ion_Type1_1 9.878999927 5.548999991 7.742999959 0 # Number in molecule 0
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| 74 | Ion_Type1_2 7.680999960 5.000000000 7.704999960 0 # Number in molecule 1
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| 75 | Ion_Type1_3 5.475999992 5.359999994 6.942999971 0 # Number in molecule 2
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| 76 | Ion_Type1_4 5.000000000 7.293999966 5.628999990 0 # Number in molecule 3
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| 77 | Ion_Type1_5 6.776999973 8.749999944 5.000000000 0 # Number in molecule 4
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| 78 | Ion_Type1_6 8.963999941 8.338999950 5.770999988 0 # Number in molecule 5
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| 79 | Ion_Type1_7 12.175999894 7.183999967 9.040999940 0 # Number in molecule 6
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| 80 | Ion_Type1_8 12.861999884 6.790999973 7.665999960 0 # Number in molecule 7
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| 81 | Ion_Type1_9 11.970999897 5.702999989 8.446999949 0 # Number in molecule 8
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| 82 | Ion_Type2_1 8.513999948 6.650999975 6.843999972 0 # Number in molecule 9
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| 83 | Ion_Type2_2 7.481999963 5.761999988 7.161999968 0 # Number in molecule 10
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| 84 | Ion_Type2_3 6.193999982 5.995999985 6.703999975 0 # Number in molecule 11
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| 85 | Ion_Type2_4 5.922999986 7.109999969 5.918999986 0 # Number in molecule 12
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| 86 | Ion_Type2_5 6.952999971 7.962999956 5.567999991 0 # Number in molecule 13
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| 87 | Ion_Type2_6 8.249999952 7.743999959 6.017999984 0 # Number in molecule 14
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| 88 | Ion_Type2_7 10.844999913 7.209999967 7.506999963 0 # Number in molecule 15
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| 89 | Ion_Type2_8 12.042999896 6.649999975 8.220999952 0 # Number in molecule 16
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| 90 | Ion_Type3_1 9.789999929 6.367999979 7.390999965 0 # Number in molecule 17
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| 91 | Ion_Type4_1 10.836999913 8.366999950 7.073999969 0 # Number in molecule 18
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