| [06f8ee] | 1 | # ParallelCarParinello - main configuration file - created with molecuilder
|
|---|
| 2 |
|
|---|
| 3 | mainname pcp # programm name (for runtime files)
|
|---|
| 4 | defaultpath not specified # 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 0 # 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 0 # check every ..th steps
|
|---|
| 45 | InitMaxMinGapStopStep 1 # check every ..th steps
|
|---|
| 46 |
|
|---|
| 47 | BoxLength # (Length of a unit cell)
|
|---|
| 48 | 20
|
|---|
| 49 | 0 20
|
|---|
| 50 | 0 0 20
|
|---|
| 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 0 # here: specifying both maximum number of SpinUp- and -Down-states
|
|---|
| 58 | PsiMaxNoUp 0 # here: specifying maximum number of SpinUp-states
|
|---|
| 59 | PsiMaxNoDown 0 # 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 62 1 1.0 3 3 1.00800000000 Hydrogen H
|
|---|
| 71 | Ion_Type2 31 8 1.0 3 3 15.99900000000 Oxygen O
|
|---|
| 72 | #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
|
|---|
| 73 | Ion_Type2_1 6.550000000 6.550000000 6.046000000 0 # molecule nr 0
|
|---|
| 74 | Ion_Type1_1 5.980000000 5.780000000 6.065000000 0 # molecule nr 1
|
|---|
| 75 | Ion_Type1_2 7.103000000 6.467000000 6.824000000 0 # molecule nr 2
|
|---|
| 76 | Ion_Type2_2 9.650000000 6.550000000 6.046000000 0 # molecule nr 3
|
|---|
| 77 | Ion_Type1_3 8.814000000 6.529000000 6.514000000 0 # molecule nr 4
|
|---|
| 78 | Ion_Type1_4 10.283000000 6.163000000 6.653000000 0 # molecule nr 5
|
|---|
| 79 | Ion_Type2_3 12.750000000 6.550000000 6.046000000 0 # molecule nr 6
|
|---|
| 80 | Ion_Type1_5 12.181000000 6.385000000 5.292000000 0 # molecule nr 7
|
|---|
| 81 | Ion_Type1_6 13.035000000 7.460000000 5.946000000 0 # molecule nr 8
|
|---|
| 82 | Ion_Type2_4 6.550000000 9.650000000 6.046000000 0 # molecule nr 9
|
|---|
| 83 | Ion_Type1_7 6.571000000 10.422000000 5.479000000 0 # molecule nr 10
|
|---|
| 84 | Ion_Type1_8 6.193000000 8.950000000 5.497000000 0 # molecule nr 11
|
|---|
| 85 | Ion_Type2_5 9.650000000 9.650000000 6.046000000 0 # molecule nr 12
|
|---|
| 86 | Ion_Type1_9 9.430000000 9.454000000 6.958000000 0 # molecule nr 13
|
|---|
| 87 | Ion_Type1_10 10.521000000 9.272000000 5.916000000 0 # molecule nr 14
|
|---|
| 88 | Ion_Type2_6 12.750000000 9.650000000 6.046000000 0 # molecule nr 15
|
|---|
| 89 | Ion_Type1_11 12.266000000 10.237000000 5.463000000 0 # molecule nr 16
|
|---|
| 90 | Ion_Type1_12 12.900000000 8.857000000 5.529000000 0 # molecule nr 17
|
|---|
| 91 | Ion_Type2_7 6.550000000 12.750000000 6.046000000 0 # molecule nr 18
|
|---|
| 92 | Ion_Type1_13 5.834000000 12.713000000 6.682000000 0 # molecule nr 19
|
|---|
| 93 | Ion_Type1_14 7.308000000 13.058000000 6.546000000 0 # molecule nr 20
|
|---|
| 94 | Ion_Type2_8 9.650000000 12.750000000 6.046000000 0 # molecule nr 21
|
|---|
| 95 | Ion_Type1_15 9.141000000 12.027000000 5.676000000 0 # molecule nr 22
|
|---|
| 96 | Ion_Type1_16 9.228000000 13.544000000 5.715000000 0 # molecule nr 23
|
|---|
| 97 | Ion_Type2_9 12.750000000 12.750000000 6.046000000 0 # molecule nr 24
|
|---|
| 98 | Ion_Type1_17 12.928000000 13.649000000 5.764000000 0 # molecule nr 25
|
|---|
| 99 | Ion_Type1_18 12.122000000 12.410000000 5.407000000 0 # molecule nr 26
|
|---|
| 100 | Ion_Type2_10 6.550000000 6.550000000 9.146000000 0 # molecule nr 27
|
|---|
| 101 | Ion_Type1_19 6.149000000 5.713000000 8.906000000 0 # molecule nr 28
|
|---|
| 102 | Ion_Type1_20 5.938000000 6.948000000 9.766000000 0 # molecule nr 29
|
|---|
| 103 | Ion_Type2_11 9.650000000 6.550000000 9.146000000 0 # molecule nr 30
|
|---|
| 104 | Ion_Type1_21 9.612000000 5.833000000 9.781000000 0 # molecule nr 31
|
|---|
| 105 | Ion_Type1_22 9.776000000 7.340000000 9.673000000 0 # molecule nr 32
|
|---|
| 106 | Ion_Type2_12 12.750000000 6.550000000 9.146000000 0 # molecule nr 33
|
|---|
| 107 | Ion_Type1_23 12.734000000 7.473000000 9.403000000 0 # molecule nr 34
|
|---|
| 108 | Ion_Type1_24 12.410000000 6.076000000 9.907000000 0 # molecule nr 35
|
|---|
| 109 | Ion_Type2_13 6.550000000 9.650000000 9.146000000 0 # molecule nr 36
|
|---|
| 110 | Ion_Type1_25 6.335000000 10.319000000 9.798000000 0 # molecule nr 37
|
|---|
| 111 | Ion_Type1_26 6.060000000 8.873000000 9.419000000 0 # molecule nr 38
|
|---|
| 112 | Ion_Type2_14 6.550000000 12.750000000 9.146000000 0 # molecule nr 39
|
|---|
| 113 | Ion_Type1_27 7.136000000 12.026000000 9.369000000 0 # molecule nr 40
|
|---|
| 114 | Ion_Type1_28 5.738000000 12.330000000 8.859000000 0 # molecule nr 41
|
|---|
| 115 | Ion_Type2_15 12.750000000 12.750000000 9.146000000 0 # molecule nr 42
|
|---|
| 116 | Ion_Type1_29 12.976000000 12.419000000 10.017000000 0 # molecule nr 43
|
|---|
| 117 | Ion_Type1_30 13.592000000 12.883000000 8.707000000 0 # molecule nr 44
|
|---|
| 118 | Ion_Type2_16 6.550000000 6.550000000 12.246000000 0 # molecule nr 45
|
|---|
| 119 | Ion_Type1_31 6.754000000 7.229000000 11.601000000 0 # molecule nr 46
|
|---|
| 120 | Ion_Type1_32 5.898000000 6.947000000 12.825000000 0 # molecule nr 47
|
|---|
| 121 | Ion_Type2_17 9.650000000 6.550000000 12.246000000 0 # molecule nr 48
|
|---|
| 122 | Ion_Type1_33 10.034000000 5.710000000 12.503000000 0 # molecule nr 49
|
|---|
| 123 | Ion_Type1_34 10.067000000 7.197000000 12.817000000 0 # molecule nr 50
|
|---|
| 124 | Ion_Type2_18 12.750000000 6.550000000 12.246000000 0 # molecule nr 51
|
|---|
| 125 | Ion_Type1_35 13.278000000 7.331000000 12.418000000 0 # molecule nr 52
|
|---|
| 126 | Ion_Type1_36 12.248000000 6.410000000 13.050000000 0 # molecule nr 53
|
|---|
| 127 | Ion_Type2_19 6.550000000 9.650000000 12.246000000 0 # molecule nr 54
|
|---|
| 128 | Ion_Type1_37 5.991000000 9.021000000 12.705000000 0 # molecule nr 55
|
|---|
| 129 | Ion_Type1_38 7.382000000 9.632000000 12.721000000 0 # molecule nr 56
|
|---|
| 130 | Ion_Type2_20 6.550000000 12.750000000 12.246000000 0 # molecule nr 57
|
|---|
| 131 | Ion_Type1_39 7.129000000 12.071000000 12.596000000 0 # molecule nr 58
|
|---|
| 132 | Ion_Type1_40 6.945000000 13.005000000 11.411000000 0 # molecule nr 59
|
|---|
| 133 | Ion_Type2_21 9.650000000 12.750000000 12.246000000 0 # molecule nr 60
|
|---|
| 134 | Ion_Type1_41 9.105000000 12.539000000 13.005000000 0 # molecule nr 61
|
|---|
| 135 | Ion_Type1_42 10.474000000 13.071000000 12.615000000 0 # molecule nr 62
|
|---|
| 136 | Ion_Type2_22 12.750000000 12.750000000 12.246000000 0 # molecule nr 63
|
|---|
| 137 | Ion_Type1_43 12.127000000 12.133000000 12.633000000 0 # molecule nr 64
|
|---|
| 138 | Ion_Type1_44 13.614000000 12.395000000 12.461000000 0 # molecule nr 65
|
|---|
| 139 | Ion_Type2_23 6.550000000 6.550000000 15.346000000 0 # molecule nr 66
|
|---|
| 140 | Ion_Type1_45 5.730000000 6.420000000 14.868000000 0 # molecule nr 67
|
|---|
| 141 | Ion_Type1_46 7.240000000 6.388000000 14.701000000 0 # molecule nr 68
|
|---|
| 142 | Ion_Type2_24 9.650000000 6.550000000 15.346000000 0 # molecule nr 69
|
|---|
| 143 | Ion_Type1_47 9.006000000 6.245000000 15.987000000 0 # molecule nr 70
|
|---|
| 144 | Ion_Type1_48 10.406000000 6.824000000 15.867000000 0 # molecule nr 71
|
|---|
| 145 | Ion_Type2_25 12.750000000 6.550000000 15.346000000 0 # molecule nr 72
|
|---|
| 146 | Ion_Type1_49 13.193000000 5.783000000 15.712000000 0 # molecule nr 73
|
|---|
| 147 | Ion_Type1_50 13.441000000 7.205000000 15.238000000 0 # molecule nr 74
|
|---|
| 148 | Ion_Type2_26 6.550000000 9.650000000 15.346000000 0 # molecule nr 75
|
|---|
| 149 | Ion_Type1_51 6.265000000 10.284000000 14.687000000 0 # molecule nr 76
|
|---|
| 150 | Ion_Type1_52 7.444000000 9.416000000 15.093000000 0 # molecule nr 77
|
|---|
| 151 | Ion_Type2_27 9.650000000 9.650000000 15.346000000 0 # molecule nr 78
|
|---|
| 152 | Ion_Type1_53 10.379000000 9.444000000 15.933000000 0 # molecule nr 79
|
|---|
| 153 | Ion_Type1_54 8.933000000 9.912000000 15.926000000 0 # molecule nr 80
|
|---|
| 154 | Ion_Type2_28 12.750000000 9.650000000 15.346000000 0 # molecule nr 81
|
|---|
| 155 | Ion_Type1_55 13.611000000 9.476000000 15.728000000 0 # molecule nr 82
|
|---|
| 156 | Ion_Type1_56 12.123000000 9.305000000 15.984000000 0 # molecule nr 83
|
|---|
| 157 | Ion_Type2_29 6.550000000 12.750000000 15.346000000 0 # molecule nr 84
|
|---|
| 158 | Ion_Type1_57 6.187000000 11.882000000 15.165000000 0 # molecule nr 85
|
|---|
| 159 | Ion_Type1_58 7.500000000 12.638000000 15.286000000 0 # molecule nr 86
|
|---|
| 160 | Ion_Type2_30 9.650000000 12.750000000 15.346000000 0 # molecule nr 87
|
|---|
| 161 | Ion_Type1_59 9.750000000 13.494000000 14.751000000 0 # molecule nr 88
|
|---|
| 162 | Ion_Type1_60 9.283000000 12.049000000 14.805000000 0 # molecule nr 89
|
|---|
| 163 | Ion_Type2_31 12.750000000 12.750000000 15.346000000 0 # molecule nr 90
|
|---|
| 164 | Ion_Type1_61 13.468000000 13.235000000 15.756000000 0 # molecule nr 91
|
|---|
| 165 | Ion_Type1_62 12.276000000 12.347000000 16.075000000 0 # molecule nr 92
|
|---|
