# ParallelCarParinello - main configuration file - created with molecuilder mainname pcp # programm name (for runtime files) defaultpath not specified # where to put files during runtime pseudopotpath not specified # where to find pseudopotentials ProcPEGamma 8 # for parallel computing: share constants ProcPEPsi 1 # for parallel computing: share wave functions DoOutVis 0 # Output data for OpenDX DoOutMes 1 # Output data for measurements DoOutOrbitals 0 # Output all Orbitals DoOutCurr 0 # Ouput current density for OpenDx DoOutNICS 0 # Output Nucleus independent current shieldings DoPerturbation 0 # Do perturbation calculate and determine susceptibility and shielding DoFullCurrent 0 # Do full perturbation DoConstrainedMD 0 # Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD Thermostat Berendsen 2.5 # Which Thermostat and its parameters to use in MD case. CommonWannier 0 # Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center SawtoothStart 0.01 # Absolute value for smooth transition at cell border VectorPlane 0 # Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot VectorCut 0 # Cut plane axis value AddGramSch 1 # Additional GramSchmidtOrtogonalization to be safe Seed 1 # initial value for random seed for Psi coefficients MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps Deltat 0.01 # time per MD step OutVisStep 10 # Output visual data every ...th step OutSrcStep 5 # Output "restart" data every ..th step TargetTemp 0.000950045 # Target temperature MaxPsiStep 3 # number of Minimisation steps per state (0 - default) EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals # Values specifying when to stop MaxMinStep 100 # Maximum number of steps RelEpsTotalE 1e-07 # relative change in total energy RelEpsKineticE 1e-05 # relative change in kinetic energy MaxMinStopStep 0 # check every ..th steps MaxMinGapStopStep 1 # check every ..th steps # Values specifying when to stop for INIT, otherwise same as above MaxInitMinStep 100 # Maximum number of steps InitRelEpsTotalE 1e-05 # relative change in total energy InitRelEpsKineticE 0.0001 # relative change in kinetic energy InitMaxMinStopStep 0 # check every ..th steps InitMaxMinGapStopStep 1 # check every ..th steps BoxLength # (Length of a unit cell) 20 0 20 0 0 20 ECut 128 # energy cutoff for discretization in Hartrees MaxLevel 5 # number of different levels in the code, >=2 Level0Factor 2 # factor by which node number increases from S to 0 level RiemannTensor 0 # (Use metric) PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown MaxPsiDouble 0 # here: specifying both maximum number of SpinUp- and -Down-states PsiMaxNoUp 0 # here: specifying maximum number of SpinUp-states PsiMaxNoDown 0 # here: specifying maximum number of SpinDown-states AddPsis 0 # Additional unoccupied Psis for bandgap determination RCut 20 # R-cut for the ewald summation StructOpt 0 # Do structure optimization beforehand IsAngstroem 1 # 0 - Bohr, 1 - Angstroem RelativeCoord 0 # whether ion coordinates are relative (1) or absolute (0) MaxTypes 3 # maximum number of different ion types # Ion type data (PP = PseudoPotential, Z = atomic number) #Ion_TypeNr. Amount Z RGauss L_Max(PP)L_Loc(PP)IonMass # chemical name, symbol Ion_Type1 98 1 1.0 3 3 1.00800000000 Hydrogen H Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C Ion_Type3 43 8 1.0 3 3 15.99900000000 Oxygen O #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon) Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 # molecule nr 0 Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 # molecule nr 1 Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 # molecule nr 2 Ion_Type1_1 9.782085945 2.645886050 2.645886050 0 # molecule nr 3 Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 # molecule nr 4 Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 # molecule nr 5 Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 6 Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 # molecule nr 7 Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 # molecule nr 8 Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 # molecule nr 9 Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 # molecule nr 10 Ion_Type1_9 0.758602000 2.857142857 3.865710857 0 # molecule nr 11 Ion_Type1_10 0.758602000 2.857142857 2.857142857 0 # molecule nr 12 Ion_Type1_11 0.758602000 2.857142857 5.714285714 0 # molecule nr 13 Ion_Type1_12 0.758602000 5.714285714 3.865710857 0 # molecule nr 14 Ion_Type1_13 0.758602000 5.714285714 2.857142857 0 # molecule nr 15 Ion_Type3_1 2.857142857 0.000000000 0.504284000 0 # molecule nr 16 Ion_Type1_14 3.615744857 0.000000000 1.008568000 0 # molecule nr 17 Ion_Type1_15 3.615744857 0.000000000 0.000000000 0 # molecule nr 18 Ion_Type3_2 2.857142857 0.000000000 3.361426857 0 # molecule nr 19 Ion_Type1_16 3.615744857 0.000000000 3.865710857 0 # molecule nr 20 Ion_Type1_17 3.615744857 0.000000000 2.857142857 0 # molecule nr 21 Ion_Type3_3 2.857142857 0.000000000 6.218569714 0 # molecule nr 22 Ion_Type1_18 3.615744857 0.000000000 6.722853714 0 # molecule nr 23 Ion_Type1_19 3.615744857 0.000000000 5.714285714 0 # molecule nr 24 Ion_Type3_4 2.857142857 2.857142857 0.504284000 0 # molecule nr 25 Ion_Type1_20 3.615744857 2.857142857 1.008568000 0 # molecule nr 26 Ion_Type1_21 3.615744857 2.857142857 0.000000000 0 # molecule nr 27 Ion_Type3_5 2.857142857 2.857142857 3.361426857 0 # molecule nr 28 Ion_Type1_22 3.615744857 2.857142857 3.865710857 0 # molecule nr 29 Ion_Type1_23 3.615744857 2.857142857 2.857142857 0 # molecule nr 30 Ion_Type3_6 2.857142857 2.857142857 6.218569714 0 # molecule nr 31 Ion_Type1_24 3.615744857 2.857142857 6.722853714 0 # molecule nr 32 Ion_Type1_25 3.615744857 2.857142857 5.714285714 0 # molecule nr 33 Ion_Type1_26 3.615744857 2.857142857 8.571428571 0 # molecule nr 34 Ion_Type3_7 2.857142857 5.714285714 0.504284000 0 # molecule nr 35 Ion_Type1_27 3.615744857 5.714285714 1.008568000 0 # molecule nr 36 Ion_Type1_28 3.615744857 5.714285714 0.000000000 0 # molecule nr 37 Ion_Type3_8 2.857142857 5.714285714 3.361426857 0 # molecule nr 38 Ion_Type1_29 3.615744857 5.714285714 3.865710857 0 # molecule nr 39 Ion_Type1_30 3.615744857 5.714285714 2.857142857 0 # molecule nr 40 Ion_Type3_9 2.857142857 5.714285714 6.218569714 0 # molecule nr 41 Ion_Type1_31 3.615744857 5.714285714 6.722853714 0 # molecule nr 42 Ion_Type1_32 3.615744857 5.714285714 5.714285714 0 # molecule nr 43 Ion_Type1_33 3.615744857 5.714285714 8.571428571 0 # molecule nr 44 Ion_Type1_34 3.615744857 8.571428571 1.008568000 0 # molecule nr 45 Ion_Type3_10 2.857142857 8.571428571 3.361426857 0 # molecule nr 46 Ion_Type1_35 3.615744857 8.571428571 3.865710857 0 # molecule nr 47 Ion_Type1_36 3.615744857 8.571428571 2.857142857 0 # molecule nr 48 Ion_Type1_37 3.615744857 8.571428571 5.714285714 0 # molecule nr 49 Ion_Type3_11 5.714285714 0.000000000 0.504284000 0 # molecule nr 50 Ion_Type1_38 6.472887714 0.000000000 1.008568000 0 # molecule nr 51 Ion_Type1_39 6.472887714 0.000000000 0.000000000 0 # molecule nr 52 Ion_Type3_12 5.714285714 0.000000000 3.361426857 0 # molecule nr 53 Ion_Type1_40 6.472887714 0.000000000 3.865710857 0 # molecule nr 54 Ion_Type1_41 6.472887714 0.000000000 2.857142857 0 # molecule nr 55 Ion_Type3_13 5.714285714 0.000000000 6.218569714 0 # molecule nr 56 Ion_Type1_42 6.472887714 0.000000000 6.722853714 0 # molecule nr 57 Ion_Type1_43 6.472887714 0.000000000 5.714285714 0 # molecule nr 58 Ion_Type3_14 5.714285714 0.000000000 9.075712571 0 # molecule nr 59 Ion_Type1_44 6.472887714 0.000000000 9.579996571 0 # molecule nr 60 Ion_Type1_45 6.472887714 0.000000000 8.571428571 0 # molecule nr 61 Ion_Type3_15 5.714285714 2.857142857 0.504284000 0 # molecule nr 62 Ion_Type1_46 6.472887714 2.857142857 0.000000000 0 # molecule nr 63 Ion_Type3_16 5.714285714 2.857142857 6.218569714 0 # molecule nr 64 Ion_Type1_47 6.472887714 2.857142857 6.722853714 0 # molecule nr 65 Ion_Type3_17 5.714285714 2.857142857 9.075712571 0 # molecule nr 66 Ion_Type1_48 6.472887714 2.857142857 9.579996571 0 # molecule nr 67 Ion_Type1_49 6.472887714 2.857142857 8.571428571 0 # molecule nr 68 Ion_Type3_18 5.714285714 5.714285714 0.504284000 0 # molecule nr 69 Ion_Type1_50 6.472887714 5.714285714 1.008568000 0 # molecule nr 70 Ion_Type1_51 6.472887714 5.714285714 0.000000000 0 # molecule nr 71 Ion_Type3_19 5.714285714 5.714285714 6.218569714 0 # molecule nr 72 Ion_Type1_52 6.472887714 5.714285714 6.722853714 0 # molecule nr 73 Ion_Type1_53 6.472887714 5.714285714 5.714285714 0 # molecule nr 74 Ion_Type3_20 5.714285714 5.714285714 9.075712571 0 # molecule nr 75 Ion_Type1_54 6.472887714 5.714285714 9.579996571 0 # molecule nr 76 Ion_Type1_55 6.472887714 5.714285714 8.571428571 0 # molecule nr 77 Ion_Type3_21 5.714285714 8.571428571 0.504284000 0 # molecule nr 78 Ion_Type1_56 6.472887714 8.571428571 1.008568000 0 # molecule nr 79 Ion_Type1_57 6.472887714 8.571428571 0.000000000 0 # molecule nr 80 Ion_Type3_22 5.714285714 8.571428571 3.361426857 0 # molecule nr 81 Ion_Type1_58 6.472887714 8.571428571 3.865710857 0 # molecule nr 82 Ion_Type1_59 6.472887714 8.571428571 2.857142857 0 # molecule nr 83 Ion_Type3_23 5.714285714 8.571428571 6.218569714 0 # molecule nr 84 Ion_Type1_60 6.472887714 8.571428571 6.722853714 0 # molecule nr 85 Ion_Type1_61 6.472887714 8.571428571 5.714285714 0 # molecule nr 86 Ion_Type3_24 8.571428571 0.000000000 0.504284000 0 # molecule nr 87 Ion_Type1_62 9.330030571 0.000000000 1.008568000 0 # molecule nr 88 Ion_Type1_63 9.330030571 0.000000000 0.000000000 0 # molecule nr 89 Ion_Type3_25 8.571428571 0.000000000 3.361426857 0 # molecule nr 90 Ion_Type1_64 9.330030571 0.000000000 3.865710857 0 # molecule nr 91 Ion_Type1_65 9.330030571 0.000000000 2.857142857 0 # molecule nr 92 Ion_Type3_26 8.571428571 0.000000000 6.218569714 0 # molecule nr 93 Ion_Type1_66 9.330030571 0.000000000 6.722853714 0 # molecule nr 94 Ion_Type1_67 9.330030571 0.000000000 5.714285714 0 # molecule nr 95 Ion_Type3_27 8.571428571 0.000000000 9.075712571 0 # molecule nr 96 Ion_Type1_68 9.330030571 0.000000000 8.571428571 0 # molecule nr 97 Ion_Type3_28 8.571428571 2.857142857 0.504284000 0 # molecule nr 98 Ion_Type1_69 9.330030571 2.857142857 0.000000000 0 # molecule nr 99 Ion_Type1_70 9.330030571 2.857142857 6.722853714 0 # molecule nr 100 Ion_Type3_29 8.571428571 2.857142857 9.075712571 0 # molecule nr 101 Ion_Type1_71 9.330030571 2.857142857 9.579996571 0 # molecule nr 102 Ion_Type1_72 9.330030571 2.857142857 8.571428571 0 # molecule nr 103 Ion_Type3_30 8.571428571 5.714285714 0.504284000 0 # molecule nr 104 Ion_Type1_73 9.330030571 5.714285714 0.000000000 0 # molecule nr 105 Ion_Type1_74 9.330030571 5.714285714 6.722853714 0 # molecule nr 106 Ion_Type3_31 8.571428571 5.714285714 9.075712571 0 # molecule nr 107 Ion_Type1_75 9.330030571 5.714285714 9.579996571 0 # molecule nr 108 Ion_Type1_76 9.330030571 5.714285714 8.571428571 0 # molecule nr 109 Ion_Type3_32 8.571428571 8.571428571 0.504284000 0 # molecule nr 110 Ion_Type1_77 9.330030571 8.571428571 1.008568000 0 # molecule nr 111 Ion_Type1_78 9.330030571 8.571428571 0.000000000 0 # molecule nr 112 Ion_Type3_33 8.571428571 8.571428571 3.361426857 0 # molecule nr 113 Ion_Type1_79 9.330030571 8.571428571 3.865710857 0 # molecule nr 114 Ion_Type1_80 9.330030571 8.571428571 2.857142857 0 # molecule nr 115 Ion_Type3_34 8.571428571 8.571428571 6.218569714 0 # molecule nr 116 Ion_Type1_81 9.330030571 8.571428571 6.722853714 0 # molecule nr 117 Ion_Type1_82 9.330030571 8.571428571 5.714285714 0 # molecule nr 118 Ion_Type3_35 11.428571429 0.000000000 0.504284000 0 # molecule nr 119 Ion_Type1_83 12.187173429 0.000000000 1.008568000 0 # molecule nr 120 Ion_Type1_84 12.187173429 0.000000000 0.000000000 0 # molecule nr 121 Ion_Type3_36 11.428571429 0.000000000 3.361426857 0 # molecule nr 122 Ion_Type1_85 12.187173429 0.000000000 3.865710857 0 # molecule nr 123 Ion_Type1_86 12.187173429 0.000000000 2.857142857 0 # molecule nr 124 Ion_Type3_37 11.428571429 0.000000000 6.218569714 0 # molecule nr 125 Ion_Type1_87 12.187173429 0.000000000 6.722853714 0 # molecule nr 126 Ion_Type1_88 12.187173429 0.000000000 5.714285714 0 # molecule nr 127 Ion_Type3_38 11.428571429 2.857142857 0.504284000 0 # molecule nr 128 Ion_Type1_89 12.187173429 2.857142857 1.008568000 0 # molecule nr 129 Ion_Type1_90 12.187173429 2.857142857 0.000000000 0 # molecule nr 130 Ion_Type3_39 11.428571429 2.857142857 6.218569714 0 # molecule nr 131 Ion_Type1_91 12.187173429 2.857142857 6.722853714 0 # molecule nr 132 Ion_Type1_92 12.187173429 2.857142857 5.714285714 0 # molecule nr 133 Ion_Type3_40 11.428571429 2.857142857 9.075712571 0 # molecule nr 134 Ion_Type3_41 11.428571429 5.714285714 0.504284000 0 # molecule nr 135 Ion_Type1_93 12.187173429 5.714285714 1.008568000 0 # molecule nr 136 Ion_Type1_94 12.187173429 5.714285714 0.000000000 0 # molecule nr 137 Ion_Type1_95 12.187173429 5.714285714 3.865710857 0 # molecule nr 138 Ion_Type1_96 12.187173429 5.714285714 2.857142857 0 # molecule nr 139 Ion_Type3_42 11.428571429 5.714285714 6.218569714 0 # molecule nr 140 Ion_Type1_97 12.187173429 5.714285714 6.722853714 0 # molecule nr 141 Ion_Type1_98 12.187173429 5.714285714 5.714285714 0 # molecule nr 142 Ion_Type3_43 11.428571429 8.571428571 3.361426857 0 # molecule nr 143