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 0 # 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 0 # 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 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 3 # 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 98 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_Type3 43 8 1.0 3 3 15.99900000000 Oxygen O
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73 | #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
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74 | Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 # molecule nr 0
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75 | Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 # molecule nr 1
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76 | Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 # molecule nr 2
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77 | Ion_Type1_1 9.782085945 2.645886050 2.645886050 0 # molecule nr 3
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78 | Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 # molecule nr 4
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79 | Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 # molecule nr 5
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80 | Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 6
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81 | Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 # molecule nr 7
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82 | Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 # molecule nr 8
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83 | Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 # molecule nr 9
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84 | Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 # molecule nr 10
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85 | Ion_Type1_9 0.758602000 2.857142857 3.865710857 0 # molecule nr 11
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86 | Ion_Type1_10 0.758602000 2.857142857 2.857142857 0 # molecule nr 12
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87 | Ion_Type1_11 0.758602000 2.857142857 5.714285714 0 # molecule nr 13
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88 | Ion_Type1_12 0.758602000 5.714285714 3.865710857 0 # molecule nr 14
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89 | Ion_Type1_13 0.758602000 5.714285714 2.857142857 0 # molecule nr 15
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90 | Ion_Type3_1 2.857142857 0.000000000 0.504284000 0 # molecule nr 16
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91 | Ion_Type1_14 3.615744857 0.000000000 1.008568000 0 # molecule nr 17
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92 | Ion_Type1_15 3.615744857 0.000000000 0.000000000 0 # molecule nr 18
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93 | Ion_Type3_2 2.857142857 0.000000000 3.361426857 0 # molecule nr 19
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94 | Ion_Type1_16 3.615744857 0.000000000 3.865710857 0 # molecule nr 20
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95 | Ion_Type1_17 3.615744857 0.000000000 2.857142857 0 # molecule nr 21
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96 | Ion_Type3_3 2.857142857 0.000000000 6.218569714 0 # molecule nr 22
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97 | Ion_Type1_18 3.615744857 0.000000000 6.722853714 0 # molecule nr 23
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98 | Ion_Type1_19 3.615744857 0.000000000 5.714285714 0 # molecule nr 24
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99 | Ion_Type3_4 2.857142857 2.857142857 0.504284000 0 # molecule nr 25
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100 | Ion_Type1_20 3.615744857 2.857142857 1.008568000 0 # molecule nr 26
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101 | Ion_Type1_21 3.615744857 2.857142857 0.000000000 0 # molecule nr 27
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102 | Ion_Type3_5 2.857142857 2.857142857 3.361426857 0 # molecule nr 28
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103 | Ion_Type1_22 3.615744857 2.857142857 3.865710857 0 # molecule nr 29
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104 | Ion_Type1_23 3.615744857 2.857142857 2.857142857 0 # molecule nr 30
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105 | Ion_Type3_6 2.857142857 2.857142857 6.218569714 0 # molecule nr 31
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106 | Ion_Type1_24 3.615744857 2.857142857 6.722853714 0 # molecule nr 32
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107 | Ion_Type1_25 3.615744857 2.857142857 5.714285714 0 # molecule nr 33
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108 | Ion_Type1_26 3.615744857 2.857142857 8.571428571 0 # molecule nr 34
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109 | Ion_Type3_7 2.857142857 5.714285714 0.504284000 0 # molecule nr 35
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110 | Ion_Type1_27 3.615744857 5.714285714 1.008568000 0 # molecule nr 36
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111 | Ion_Type1_28 3.615744857 5.714285714 0.000000000 0 # molecule nr 37
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112 | Ion_Type3_8 2.857142857 5.714285714 3.361426857 0 # molecule nr 38
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113 | Ion_Type1_29 3.615744857 5.714285714 3.865710857 0 # molecule nr 39
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114 | Ion_Type1_30 3.615744857 5.714285714 2.857142857 0 # molecule nr 40
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115 | Ion_Type3_9 2.857142857 5.714285714 6.218569714 0 # molecule nr 41
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116 | Ion_Type1_31 3.615744857 5.714285714 6.722853714 0 # molecule nr 42
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117 | Ion_Type1_32 3.615744857 5.714285714 5.714285714 0 # molecule nr 43
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118 | Ion_Type1_33 3.615744857 5.714285714 8.571428571 0 # molecule nr 44
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119 | Ion_Type1_34 3.615744857 8.571428571 1.008568000 0 # molecule nr 45
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120 | Ion_Type3_10 2.857142857 8.571428571 3.361426857 0 # molecule nr 46
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121 | Ion_Type1_35 3.615744857 8.571428571 3.865710857 0 # molecule nr 47
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122 | Ion_Type1_36 3.615744857 8.571428571 2.857142857 0 # molecule nr 48
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123 | Ion_Type1_37 3.615744857 8.571428571 5.714285714 0 # molecule nr 49
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124 | Ion_Type3_11 5.714285714 0.000000000 0.504284000 0 # molecule nr 50
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125 | Ion_Type1_38 6.472887714 0.000000000 1.008568000 0 # molecule nr 51
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126 | Ion_Type1_39 6.472887714 0.000000000 0.000000000 0 # molecule nr 52
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127 | Ion_Type3_12 5.714285714 0.000000000 3.361426857 0 # molecule nr 53
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128 | Ion_Type1_40 6.472887714 0.000000000 3.865710857 0 # molecule nr 54
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129 | Ion_Type1_41 6.472887714 0.000000000 2.857142857 0 # molecule nr 55
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130 | Ion_Type3_13 5.714285714 0.000000000 6.218569714 0 # molecule nr 56
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131 | Ion_Type1_42 6.472887714 0.000000000 6.722853714 0 # molecule nr 57
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132 | Ion_Type1_43 6.472887714 0.000000000 5.714285714 0 # molecule nr 58
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133 | Ion_Type3_14 5.714285714 0.000000000 9.075712571 0 # molecule nr 59
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134 | Ion_Type1_44 6.472887714 0.000000000 9.579996571 0 # molecule nr 60
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135 | Ion_Type1_45 6.472887714 0.000000000 8.571428571 0 # molecule nr 61
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136 | Ion_Type3_15 5.714285714 2.857142857 0.504284000 0 # molecule nr 62
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137 | Ion_Type1_46 6.472887714 2.857142857 0.000000000 0 # molecule nr 63
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138 | Ion_Type3_16 5.714285714 2.857142857 6.218569714 0 # molecule nr 64
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139 | Ion_Type1_47 6.472887714 2.857142857 6.722853714 0 # molecule nr 65
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140 | Ion_Type3_17 5.714285714 2.857142857 9.075712571 0 # molecule nr 66
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141 | Ion_Type1_48 6.472887714 2.857142857 9.579996571 0 # molecule nr 67
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142 | Ion_Type1_49 6.472887714 2.857142857 8.571428571 0 # molecule nr 68
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143 | Ion_Type3_18 5.714285714 5.714285714 0.504284000 0 # molecule nr 69
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144 | Ion_Type1_50 6.472887714 5.714285714 1.008568000 0 # molecule nr 70
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145 | Ion_Type1_51 6.472887714 5.714285714 0.000000000 0 # molecule nr 71
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146 | Ion_Type3_19 5.714285714 5.714285714 6.218569714 0 # molecule nr 72
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147 | Ion_Type1_52 6.472887714 5.714285714 6.722853714 0 # molecule nr 73
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148 | Ion_Type1_53 6.472887714 5.714285714 5.714285714 0 # molecule nr 74
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149 | Ion_Type3_20 5.714285714 5.714285714 9.075712571 0 # molecule nr 75
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150 | Ion_Type1_54 6.472887714 5.714285714 9.579996571 0 # molecule nr 76
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151 | Ion_Type1_55 6.472887714 5.714285714 8.571428571 0 # molecule nr 77
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152 | Ion_Type3_21 5.714285714 8.571428571 0.504284000 0 # molecule nr 78
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153 | Ion_Type1_56 6.472887714 8.571428571 1.008568000 0 # molecule nr 79
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154 | Ion_Type1_57 6.472887714 8.571428571 0.000000000 0 # molecule nr 80
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155 | Ion_Type3_22 5.714285714 8.571428571 3.361426857 0 # molecule nr 81
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156 | Ion_Type1_58 6.472887714 8.571428571 3.865710857 0 # molecule nr 82
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157 | Ion_Type1_59 6.472887714 8.571428571 2.857142857 0 # molecule nr 83
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158 | Ion_Type3_23 5.714285714 8.571428571 6.218569714 0 # molecule nr 84
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159 | Ion_Type1_60 6.472887714 8.571428571 6.722853714 0 # molecule nr 85
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160 | Ion_Type1_61 6.472887714 8.571428571 5.714285714 0 # molecule nr 86
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161 | Ion_Type3_24 8.571428571 0.000000000 0.504284000 0 # molecule nr 87
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162 | Ion_Type1_62 9.330030571 0.000000000 1.008568000 0 # molecule nr 88
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163 | Ion_Type1_63 9.330030571 0.000000000 0.000000000 0 # molecule nr 89
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164 | Ion_Type3_25 8.571428571 0.000000000 3.361426857 0 # molecule nr 90
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165 | Ion_Type1_64 9.330030571 0.000000000 3.865710857 0 # molecule nr 91
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166 | Ion_Type1_65 9.330030571 0.000000000 2.857142857 0 # molecule nr 92
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167 | Ion_Type3_26 8.571428571 0.000000000 6.218569714 0 # molecule nr 93
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168 | Ion_Type1_66 9.330030571 0.000000000 6.722853714 0 # molecule nr 94
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169 | Ion_Type1_67 9.330030571 0.000000000 5.714285714 0 # molecule nr 95
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170 | Ion_Type3_27 8.571428571 0.000000000 9.075712571 0 # molecule nr 96
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171 | Ion_Type1_68 9.330030571 0.000000000 8.571428571 0 # molecule nr 97
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172 | Ion_Type3_28 8.571428571 2.857142857 0.504284000 0 # molecule nr 98
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173 | Ion_Type1_69 9.330030571 2.857142857 0.000000000 0 # molecule nr 99
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174 | Ion_Type1_70 9.330030571 2.857142857 6.722853714 0 # molecule nr 100
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175 | Ion_Type3_29 8.571428571 2.857142857 9.075712571 0 # molecule nr 101
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176 | Ion_Type1_71 9.330030571 2.857142857 9.579996571 0 # molecule nr 102
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177 | Ion_Type1_72 9.330030571 2.857142857 8.571428571 0 # molecule nr 103
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178 | Ion_Type3_30 8.571428571 5.714285714 0.504284000 0 # molecule nr 104
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179 | Ion_Type1_73 9.330030571 5.714285714 0.000000000 0 # molecule nr 105
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180 | Ion_Type1_74 9.330030571 5.714285714 6.722853714 0 # molecule nr 106
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181 | Ion_Type3_31 8.571428571 5.714285714 9.075712571 0 # molecule nr 107
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182 | Ion_Type1_75 9.330030571 5.714285714 9.579996571 0 # molecule nr 108
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183 | Ion_Type1_76 9.330030571 5.714285714 8.571428571 0 # molecule nr 109
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184 | Ion_Type3_32 8.571428571 8.571428571 0.504284000 0 # molecule nr 110
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185 | Ion_Type1_77 9.330030571 8.571428571 1.008568000 0 # molecule nr 111
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186 | Ion_Type1_78 9.330030571 8.571428571 0.000000000 0 # molecule nr 112
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187 | Ion_Type3_33 8.571428571 8.571428571 3.361426857 0 # molecule nr 113
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188 | Ion_Type1_79 9.330030571 8.571428571 3.865710857 0 # molecule nr 114
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189 | Ion_Type1_80 9.330030571 8.571428571 2.857142857 0 # molecule nr 115
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190 | Ion_Type3_34 8.571428571 8.571428571 6.218569714 0 # molecule nr 116
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191 | Ion_Type1_81 9.330030571 8.571428571 6.722853714 0 # molecule nr 117
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192 | Ion_Type1_82 9.330030571 8.571428571 5.714285714 0 # molecule nr 118
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193 | Ion_Type3_35 11.428571429 0.000000000 0.504284000 0 # molecule nr 119
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194 | Ion_Type1_83 12.187173429 0.000000000 1.008568000 0 # molecule nr 120
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195 | Ion_Type1_84 12.187173429 0.000000000 0.000000000 0 # molecule nr 121
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196 | Ion_Type3_36 11.428571429 0.000000000 3.361426857 0 # molecule nr 122
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197 | Ion_Type1_85 12.187173429 0.000000000 3.865710857 0 # molecule nr 123
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198 | Ion_Type1_86 12.187173429 0.000000000 2.857142857 0 # molecule nr 124
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199 | Ion_Type3_37 11.428571429 0.000000000 6.218569714 0 # molecule nr 125
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200 | Ion_Type1_87 12.187173429 0.000000000 6.722853714 0 # molecule nr 126
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201 | Ion_Type1_88 12.187173429 0.000000000 5.714285714 0 # molecule nr 127
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202 | Ion_Type3_38 11.428571429 2.857142857 0.504284000 0 # molecule nr 128
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203 | Ion_Type1_89 12.187173429 2.857142857 1.008568000 0 # molecule nr 129
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204 | Ion_Type1_90 12.187173429 2.857142857 0.000000000 0 # molecule nr 130
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205 | Ion_Type3_39 11.428571429 2.857142857 6.218569714 0 # molecule nr 131
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206 | Ion_Type1_91 12.187173429 2.857142857 6.722853714 0 # molecule nr 132
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207 | Ion_Type1_92 12.187173429 2.857142857 5.714285714 0 # molecule nr 133
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208 | Ion_Type3_40 11.428571429 2.857142857 9.075712571 0 # molecule nr 134
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209 | Ion_Type3_41 11.428571429 5.714285714 0.504284000 0 # molecule nr 135
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210 | Ion_Type1_93 12.187173429 5.714285714 1.008568000 0 # molecule nr 136
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211 | Ion_Type1_94 12.187173429 5.714285714 0.000000000 0 # molecule nr 137
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212 | Ion_Type1_95 12.187173429 5.714285714 3.865710857 0 # molecule nr 138
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213 | Ion_Type1_96 12.187173429 5.714285714 2.857142857 0 # molecule nr 139
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214 | Ion_Type3_42 11.428571429 5.714285714 6.218569714 0 # molecule nr 140
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215 | Ion_Type1_97 12.187173429 5.714285714 6.722853714 0 # molecule nr 141
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216 | Ion_Type1_98 12.187173429 5.714285714 5.714285714 0 # molecule nr 142
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217 | Ion_Type3_43 11.428571429 8.571428571 3.361426857 0 # molecule nr 143
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