# 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 2 # 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 62 1 1.0 3 3 1.00800000000 Hydrogen H Ion_Type2 31 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 6.550000000 6.550000000 6.046000000 0 # molecule nr 0 Ion_Type1_1 5.980000000 5.780000000 6.065000000 0 # molecule nr 1 Ion_Type1_2 7.103000000 6.467000000 6.824000000 0 # molecule nr 2 Ion_Type2_2 9.650000000 6.550000000 6.046000000 0 # molecule nr 3 Ion_Type1_3 8.814000000 6.529000000 6.514000000 0 # molecule nr 4 Ion_Type1_4 10.283000000 6.163000000 6.653000000 0 # molecule nr 5 Ion_Type2_3 12.750000000 6.550000000 6.046000000 0 # molecule nr 6 Ion_Type1_5 12.181000000 6.385000000 5.292000000 0 # molecule nr 7 Ion_Type1_6 13.035000000 7.460000000 5.946000000 0 # molecule nr 8 Ion_Type2_4 6.550000000 9.650000000 6.046000000 0 # molecule nr 9 Ion_Type1_7 6.571000000 10.422000000 5.479000000 0 # molecule nr 10 Ion_Type1_8 6.193000000 8.950000000 5.497000000 0 # molecule nr 11 Ion_Type2_5 9.650000000 9.650000000 6.046000000 0 # molecule nr 12 Ion_Type1_9 9.430000000 9.454000000 6.958000000 0 # molecule nr 13 Ion_Type1_10 10.521000000 9.272000000 5.916000000 0 # molecule nr 14 Ion_Type2_6 12.750000000 9.650000000 6.046000000 0 # molecule nr 15 Ion_Type1_11 12.266000000 10.237000000 5.463000000 0 # molecule nr 16 Ion_Type1_12 12.900000000 8.857000000 5.529000000 0 # molecule nr 17 Ion_Type2_7 6.550000000 12.750000000 6.046000000 0 # molecule nr 18 Ion_Type1_13 5.834000000 12.713000000 6.682000000 0 # molecule nr 19 Ion_Type1_14 7.308000000 13.058000000 6.546000000 0 # molecule nr 20 Ion_Type2_8 9.650000000 12.750000000 6.046000000 0 # molecule nr 21 Ion_Type1_15 9.141000000 12.027000000 5.676000000 0 # molecule nr 22 Ion_Type1_16 9.228000000 13.544000000 5.715000000 0 # molecule nr 23 Ion_Type2_9 12.750000000 12.750000000 6.046000000 0 # molecule nr 24 Ion_Type1_17 12.928000000 13.649000000 5.764000000 0 # molecule nr 25 Ion_Type1_18 12.122000000 12.410000000 5.407000000 0 # molecule nr 26 Ion_Type2_10 6.550000000 6.550000000 9.146000000 0 # molecule nr 27 Ion_Type1_19 6.149000000 5.713000000 8.906000000 0 # molecule nr 28 Ion_Type1_20 5.938000000 6.948000000 9.766000000 0 # molecule nr 29 Ion_Type2_11 9.650000000 6.550000000 9.146000000 0 # molecule nr 30 Ion_Type1_21 9.612000000 5.833000000 9.781000000 0 # molecule nr 31 Ion_Type1_22 9.776000000 7.340000000 9.673000000 0 # molecule nr 32 Ion_Type2_12 12.750000000 6.550000000 9.146000000 0 # molecule nr 33 Ion_Type1_23 12.734000000 7.473000000 9.403000000 0 # molecule nr 34 Ion_Type1_24 12.410000000 6.076000000 9.907000000 0 # molecule nr 35 Ion_Type2_13 6.550000000 9.650000000 9.146000000 0 # molecule nr 36 Ion_Type1_25 6.335000000 10.319000000 9.798000000 0 # molecule nr 37 Ion_Type1_26 6.060000000 8.873000000 9.419000000 0 # molecule nr 38 Ion_Type2_14 6.550000000 12.750000000 9.146000000 0 # molecule nr 39 Ion_Type1_27 7.136000000 12.026000000 9.369000000 0 # molecule nr 40 Ion_Type1_28 5.738000000 12.330000000 8.859000000 0 # molecule nr 41 Ion_Type2_15 12.750000000 12.750000000 9.146000000 0 # molecule nr 42 Ion_Type1_29 12.976000000 12.419000000 10.017000000 0 # molecule nr 43 Ion_Type1_30 13.592000000 12.883000000 8.707000000 0 # molecule nr 44 Ion_Type2_16 6.550000000 6.550000000 12.246000000 0 # molecule nr 45 Ion_Type1_31 6.754000000 7.229000000 11.601000000 0 # molecule nr 46 Ion_Type1_32 5.898000000 6.947000000 12.825000000 0 # molecule nr 47 Ion_Type2_17 9.650000000 6.550000000 12.246000000 0 # molecule nr 48 Ion_Type1_33 10.034000000 5.710000000 12.503000000 0 # molecule nr 49 Ion_Type1_34 10.067000000 7.197000000 12.817000000 0 # molecule nr 50 Ion_Type2_18 12.750000000 6.550000000 12.246000000 0 # molecule nr 51 Ion_Type1_35 13.278000000 7.331000000 12.418000000 0 # molecule nr 52 Ion_Type1_36 12.248000000 6.410000000 13.050000000 0 # molecule nr 53 Ion_Type2_19 6.550000000 9.650000000 12.246000000 0 # molecule nr 54 Ion_Type1_37 5.991000000 9.021000000 12.705000000 0 # molecule nr 55 Ion_Type1_38 7.382000000 9.632000000 12.721000000 0 # molecule nr 56 Ion_Type2_20 6.550000000 12.750000000 12.246000000 0 # molecule nr 57 Ion_Type1_39 7.129000000 12.071000000 12.596000000 0 # molecule nr 58 Ion_Type1_40 6.945000000 13.005000000 11.411000000 0 # molecule nr 59 Ion_Type2_21 9.650000000 12.750000000 12.246000000 0 # molecule nr 60 Ion_Type1_41 9.105000000 12.539000000 13.005000000 0 # molecule nr 61 Ion_Type1_42 10.474000000 13.071000000 12.615000000 0 # molecule nr 62 Ion_Type2_22 12.750000000 12.750000000 12.246000000 0 # molecule nr 63 Ion_Type1_43 12.127000000 12.133000000 12.633000000 0 # molecule nr 64 Ion_Type1_44 13.614000000 12.395000000 12.461000000 0 # molecule nr 65 Ion_Type2_23 6.550000000 6.550000000 15.346000000 0 # molecule nr 66 Ion_Type1_45 5.730000000 6.420000000 14.868000000 0 # molecule nr 67 Ion_Type1_46 7.240000000 6.388000000 14.701000000 0 # molecule nr 68 Ion_Type2_24 9.650000000 6.550000000 15.346000000 0 # molecule nr 69 Ion_Type1_47 9.006000000 6.245000000 15.987000000 0 # molecule nr 70 Ion_Type1_48 10.406000000 6.824000000 15.867000000 0 # molecule nr 71 Ion_Type2_25 12.750000000 6.550000000 15.346000000 0 # molecule nr 72 Ion_Type1_49 13.193000000 5.783000000 15.712000000 0 # molecule nr 73 Ion_Type1_50 13.441000000 7.205000000 15.238000000 0 # molecule nr 74 Ion_Type2_26 6.550000000 9.650000000 15.346000000 0 # molecule nr 75 Ion_Type1_51 6.265000000 10.284000000 14.687000000 0 # molecule nr 76 Ion_Type1_52 7.444000000 9.416000000 15.093000000 0 # molecule nr 77 Ion_Type2_27 9.650000000 9.650000000 15.346000000 0 # molecule nr 78 Ion_Type1_53 10.379000000 9.444000000 15.933000000 0 # molecule nr 79 Ion_Type1_54 8.933000000 9.912000000 15.926000000 0 # molecule nr 80 Ion_Type2_28 12.750000000 9.650000000 15.346000000 0 # molecule nr 81 Ion_Type1_55 13.611000000 9.476000000 15.728000000 0 # molecule nr 82 Ion_Type1_56 12.123000000 9.305000000 15.984000000 0 # molecule nr 83 Ion_Type2_29 6.550000000 12.750000000 15.346000000 0 # molecule nr 84 Ion_Type1_57 6.187000000 11.882000000 15.165000000 0 # molecule nr 85 Ion_Type1_58 7.500000000 12.638000000 15.286000000 0 # molecule nr 86 Ion_Type2_30 9.650000000 12.750000000 15.346000000 0 # molecule nr 87 Ion_Type1_59 9.750000000 13.494000000 14.751000000 0 # molecule nr 88 Ion_Type1_60 9.283000000 12.049000000 14.805000000 0 # molecule nr 89 Ion_Type2_31 12.750000000 12.750000000 15.346000000 0 # molecule nr 90 Ion_Type1_61 13.468000000 13.235000000 15.756000000 0 # molecule nr 91 Ion_Type1_62 12.276000000 12.347000000 16.075000000 0 # molecule nr 92