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 3 # 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 10 # check every ..th steps
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38 | MaxMinGapStopStep 1 # 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 10 # check every ..th steps
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45 | InitMaxMinGapStopStep 1 # 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 10 # here: specifying both maximum number of SpinUp- and -Down-states
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58 | PsiMaxNoUp 10 # here: specifying maximum number of SpinUp-states
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59 | PsiMaxNoDown 10 # 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 2 # 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 8 1 1.0 3 3 1.00800000000 Hydrogen H
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71 | Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C
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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 9.782085945 2.645886050 2.645886050 0 # molecule nr 0
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74 | Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 # molecule nr 1
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75 | Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 # molecule nr 2
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76 | Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 3
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77 | Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 # molecule nr 4
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78 | Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 # molecule nr 5
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79 | Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 # molecule nr 6
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80 | Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 # molecule nr 7
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81 | Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 # molecule nr 8
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82 | Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 # molecule nr 9
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83 | Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 # molecule nr 10
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84 |
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85 | Ion_Type1_1 9.804308167 2.645886050 2.645886050 0 # molecule nr 0
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86 | Ion_Type1_2 9.804308167 2.645886050 4.425886024 0 # molecule nr 1
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87 | Ion_Type1_3 10.694261830 3.904536878 3.535886037 0 # molecule nr 2
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88 | Ion_Type1_4 8.555008185 4.787886018 2.645886050 0 # molecule nr 3
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89 | Ion_Type1_5 8.555008185 4.787886018 4.425886024 0 # molecule nr 4
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90 | Ion_Type1_6 6.415854540 3.904536877 3.535886037 0 # molecule nr 5
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91 | Ion_Type1_7 7.305808204 2.645886050 2.645886050 0 # molecule nr 6
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92 | Ion_Type1_8 7.305808204 2.645886050 4.425886024 0 # molecule nr 7
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93 | Ion_Type2_1 9.804308167 3.275186040 3.535886037 0 # molecule nr 8
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94 | Ion_Type2_2 8.555008185 4.158586027 3.535886037 0 # molecule nr 9
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95 | Ion_Type2_3 7.305808204 3.275186040 3.535886037 0 # molecule nr 10
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96 |
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97 | Ion_Type1_1 9.826530389 2.645886050 2.645886050 0 # molecule nr 0
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98 | Ion_Type1_2 9.826530389 2.645886050 4.425886024 0 # molecule nr 1
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99 | Ion_Type1_3 10.716484052 3.904536878 3.535886037 0 # molecule nr 2
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100 | Ion_Type1_4 8.577230407 4.787886018 2.645886050 0 # molecule nr 3
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101 | Ion_Type1_5 8.577230407 4.787886018 4.425886024 0 # molecule nr 4
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102 | Ion_Type1_6 6.438076762 3.904536877 3.535886037 0 # molecule nr 5
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103 | Ion_Type1_7 7.328030426 2.645886050 2.645886050 0 # molecule nr 6
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104 | Ion_Type1_8 7.328030426 2.645886050 4.425886024 0 # molecule nr 7
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105 | Ion_Type2_1 9.826530389 3.275186040 3.535886037 0 # molecule nr 8
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106 | Ion_Type2_2 8.577230407 4.158586027 3.535886037 0 # molecule nr 9
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107 | Ion_Type2_3 7.328030426 3.275186040 3.535886037 0 # molecule nr 10
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108 |
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109 | Ion_Type1_1 9.848752612 2.645886050 2.645886050 0 # molecule nr 0
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110 | Ion_Type1_2 9.848752612 2.645886050 4.425886024 0 # molecule nr 1
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111 | Ion_Type1_3 10.738706275 3.904536878 3.535886037 0 # molecule nr 2
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112 | Ion_Type1_4 8.599452630 4.787886018 2.645886050 0 # molecule nr 3
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113 | Ion_Type1_5 8.599452630 4.787886018 4.425886024 0 # molecule nr 4
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114 | Ion_Type1_6 6.460298985 3.904536877 3.535886037 0 # molecule nr 5
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115 | Ion_Type1_7 7.350252649 2.645886050 2.645886050 0 # molecule nr 6
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116 | Ion_Type1_8 7.350252649 2.645886050 4.425886024 0 # molecule nr 7
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117 | Ion_Type2_1 9.848752612 3.275186040 3.535886037 0 # molecule nr 8
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118 | Ion_Type2_2 8.599452630 4.158586027 3.535886037 0 # molecule nr 9
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119 | Ion_Type2_3 7.350252649 3.275186040 3.535886037 0 # molecule nr 10
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120 |
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121 | Ion_Type1_1 9.870974834 2.645886050 2.645886050 0 # molecule nr 0
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122 | Ion_Type1_2 9.870974834 2.645886050 4.425886024 0 # molecule nr 1
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123 | Ion_Type1_3 10.760928497 3.904536878 3.535886037 0 # molecule nr 2
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124 | Ion_Type1_4 8.621674852 4.787886018 2.645886050 0 # molecule nr 3
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125 | Ion_Type1_5 8.621674852 4.787886018 4.425886024 0 # molecule nr 4
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126 | Ion_Type1_6 6.482521207 3.904536877 3.535886037 0 # molecule nr 5
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127 | Ion_Type1_7 7.372474871 2.645886050 2.645886050 0 # molecule nr 6
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128 | Ion_Type1_8 7.372474871 2.645886050 4.425886024 0 # molecule nr 7
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129 | Ion_Type2_1 9.870974834 3.275186040 3.535886037 0 # molecule nr 8
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130 | Ion_Type2_2 8.621674852 4.158586027 3.535886037 0 # molecule nr 9
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131 | Ion_Type2_3 7.372474871 3.275186040 3.535886037 0 # molecule nr 10
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132 |
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133 | Ion_Type1_1 9.893197056 2.645886050 2.645886050 0 # molecule nr 0
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134 | Ion_Type1_2 9.893197056 2.645886050 4.425886024 0 # molecule nr 1
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135 | Ion_Type1_3 10.783150719 3.904536878 3.535886037 0 # molecule nr 2
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136 | Ion_Type1_4 8.643897074 4.787886018 2.645886050 0 # molecule nr 3
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137 | Ion_Type1_5 8.643897074 4.787886018 4.425886024 0 # molecule nr 4
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138 | Ion_Type1_6 6.504743429 3.904536877 3.535886037 0 # molecule nr 5
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139 | Ion_Type1_7 7.394697093 2.645886050 2.645886050 0 # molecule nr 6
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140 | Ion_Type1_8 7.394697093 2.645886050 4.425886024 0 # molecule nr 7
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141 | Ion_Type2_1 9.893197056 3.275186040 3.535886037 0 # molecule nr 8
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142 | Ion_Type2_2 8.643897074 4.158586027 3.535886037 0 # molecule nr 9
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143 | Ion_Type2_3 7.394697093 3.275186040 3.535886037 0 # molecule nr 10
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144 |
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145 | Ion_Type1_1 9.915419278 2.645886050 2.645886050 0 # molecule nr 0
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146 | Ion_Type1_2 9.915419278 2.645886050 4.425886024 0 # molecule nr 1
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147 | Ion_Type1_3 10.805372941 3.904536878 3.535886037 0 # molecule nr 2
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148 | Ion_Type1_4 8.666119296 4.787886018 2.645886050 0 # molecule nr 3
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149 | Ion_Type1_5 8.666119296 4.787886018 4.425886024 0 # molecule nr 4
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150 | Ion_Type1_6 6.526965651 3.904536877 3.535886037 0 # molecule nr 5
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151 | Ion_Type1_7 7.416919315 2.645886050 2.645886050 0 # molecule nr 6
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152 | Ion_Type1_8 7.416919315 2.645886050 4.425886024 0 # molecule nr 7
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153 | Ion_Type2_1 9.915419278 3.275186040 3.535886037 0 # molecule nr 8
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154 | Ion_Type2_2 8.666119296 4.158586027 3.535886037 0 # molecule nr 9
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155 | Ion_Type2_3 7.416919315 3.275186040 3.535886037 0 # molecule nr 10
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156 |
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157 | Ion_Type1_1 9.937641501 2.645886050 2.645886050 0 # molecule nr 0
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158 | Ion_Type1_2 9.937641501 2.645886050 4.425886024 0 # molecule nr 1
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159 | Ion_Type1_3 10.827595164 3.904536878 3.535886037 0 # molecule nr 2
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160 | Ion_Type1_4 8.688341519 4.787886018 2.645886050 0 # molecule nr 3
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161 | Ion_Type1_5 8.688341519 4.787886018 4.425886024 0 # molecule nr 4
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162 | Ion_Type1_6 6.549187874 3.904536877 3.535886037 0 # molecule nr 5
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163 | Ion_Type1_7 7.439141538 2.645886050 2.645886050 0 # molecule nr 6
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164 | Ion_Type1_8 7.439141538 2.645886050 4.425886024 0 # molecule nr 7
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165 | Ion_Type2_1 9.937641501 3.275186040 3.535886037 0 # molecule nr 8
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166 | Ion_Type2_2 8.688341519 4.158586027 3.535886037 0 # molecule nr 9
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167 | Ion_Type2_3 7.439141538 3.275186040 3.535886037 0 # molecule nr 10
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168 |
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169 | Ion_Type1_1 9.959863723 2.645886050 2.645886050 0 # molecule nr 0
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170 | Ion_Type1_2 9.959863723 2.645886050 4.425886024 0 # molecule nr 1
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171 | Ion_Type1_3 10.849817386 3.904536878 3.535886037 0 # molecule nr 2
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172 | Ion_Type1_4 8.710563741 4.787886018 2.645886050 0 # molecule nr 3
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173 | Ion_Type1_5 8.710563741 4.787886018 4.425886024 0 # molecule nr 4
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174 | Ion_Type1_6 6.571410096 3.904536877 3.535886037 0 # molecule nr 5
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175 | Ion_Type1_7 7.461363760 2.645886050 2.645886050 0 # molecule nr 6
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176 | Ion_Type1_8 7.461363760 2.645886050 4.425886024 0 # molecule nr 7
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177 | Ion_Type2_1 9.959863723 3.275186040 3.535886037 0 # molecule nr 8
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178 | Ion_Type2_2 8.710563741 4.158586027 3.535886037 0 # molecule nr 9
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179 | Ion_Type2_3 7.461363760 3.275186040 3.535886037 0 # molecule nr 10
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180 |
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181 | Ion_Type1_1 9.982085945 2.645886050 2.645886050 0 # molecule nr 0
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182 | Ion_Type1_2 9.982085945 2.645886050 4.425886024 0 # molecule nr 1
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183 | Ion_Type1_3 10.872039608 3.904536878 3.535886037 0 # molecule nr 2
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184 | Ion_Type1_4 8.732785963 4.787886018 2.645886050 0 # molecule nr 3
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185 | Ion_Type1_5 8.732785963 4.787886018 4.425886024 0 # molecule nr 4
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186 | Ion_Type1_6 6.593632318 3.904536877 3.535886037 0 # molecule nr 5
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187 | Ion_Type1_7 7.483585982 2.645886050 2.645886050 0 # molecule nr 6
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188 | Ion_Type1_8 7.483585982 2.645886050 4.425886024 0 # molecule nr 7
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189 | Ion_Type2_1 9.982085945 3.275186040 3.535886037 0 # molecule nr 8
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190 | Ion_Type2_2 8.732785963 4.158586027 3.535886037 0 # molecule nr 9
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191 | Ion_Type2_3 7.483585982 3.275186040 3.535886037 0 # molecule nr 10
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