# 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 0 # 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 0 # 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 0 # 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 -3.450000000 -3.450000000 -3.954000000 0 # molecule nr 0 Ion_Type1_1 -4.020000000 -4.220000000 -3.935000000 0 # molecule nr 1 Ion_Type1_2 -2.897000000 -3.533000000 -3.176000000 0 # molecule nr 2 Ion_Type2_2 -0.350000000 -3.450000000 -3.954000000 0 # molecule nr 3 Ion_Type1_3 -1.186000000 -3.471000000 -3.486000000 0 # molecule nr 4 Ion_Type1_4 0.283000000 -3.837000000 -3.347000000 0 # molecule nr 5 Ion_Type2_3 2.750000000 -3.450000000 -3.954000000 0 # molecule nr 6 Ion_Type1_5 2.181000000 -3.615000000 -4.708000000 0 # molecule nr 7 Ion_Type1_6 3.035000000 -2.540000000 -4.054000000 0 # molecule nr 8 Ion_Type2_4 -3.450000000 -0.350000000 -3.954000000 0 # molecule nr 9 Ion_Type1_7 -3.429000000 0.422000000 -4.521000000 0 # molecule nr 10 Ion_Type1_8 -3.807000000 -1.050000000 -4.503000000 0 # molecule nr 11 Ion_Type2_5 -0.350000000 -0.350000000 -3.954000000 0 # molecule nr 12 Ion_Type1_9 -0.570000000 -0.546000000 -3.042000000 0 # molecule nr 13 Ion_Type1_10 0.521000000 -0.728000000 -4.084000000 0 # molecule nr 14 Ion_Type2_6 2.750000000 -0.350000000 -3.954000000 0 # molecule nr 15 Ion_Type1_11 2.266000000 0.237000000 -4.537000000 0 # molecule nr 16 Ion_Type1_12 2.900000000 -1.143000000 -4.471000000 0 # molecule nr 17 Ion_Type2_7 -3.450000000 2.750000000 -3.954000000 0 # molecule nr 18 Ion_Type1_13 -4.166000000 2.713000000 -3.318000000 0 # molecule nr 19 Ion_Type1_14 -2.692000000 3.058000000 -3.454000000 0 # molecule nr 20 Ion_Type2_8 -0.350000000 2.750000000 -3.954000000 0 # molecule nr 21 Ion_Type1_15 -0.859000000 2.027000000 -4.324000000 0 # molecule nr 22 Ion_Type1_16 -0.772000000 3.544000000 -4.285000000 0 # molecule nr 23 Ion_Type2_9 2.750000000 2.750000000 -3.954000000 0 # molecule nr 24 Ion_Type1_17 2.928000000 3.649000000 -4.236000000 0 # molecule nr 25 Ion_Type1_18 2.122000000 2.410000000 -4.593000000 0 # molecule nr 26 Ion_Type2_10 -3.450000000 -3.450000000 -0.854000000 0 # molecule nr 27 Ion_Type1_19 -3.851000000 -4.287000000 -1.094000000 0 # molecule nr 28 Ion_Type1_20 -4.062000000 -3.052000000 -0.234000000 0 # molecule nr 29 Ion_Type2_11 -0.350000000 -3.450000000 -0.854000000 0 # molecule nr 30 Ion_Type1_21 -0.388000000 -4.167000000 -0.219000000 0 # molecule nr 31 Ion_Type1_22 -0.224000000 -2.660000000 -0.327000000 0 # molecule nr 32 Ion_Type2_12 2.750000000 -3.450000000 -0.854000000 0 # molecule nr 33 Ion_Type1_23 2.734000000 -2.527000000 -0.597000000 0 # molecule nr 34 Ion_Type1_24 2.410000000 -3.924000000 -0.093000000 0 # molecule nr 35 Ion_Type2_13 -3.450000000 -0.350000000 -0.854000000 0 # molecule nr 36 Ion_Type1_25 -3.665000000 0.319000000 -0.202000000 0 # molecule nr 37 Ion_Type1_26 -3.940000000 -1.127000000 -0.581000000 0 # molecule nr 38 Ion_Type2_14 -3.450000000 2.750000000 -0.854000000 0 # molecule nr 39 Ion_Type1_27 -2.864000000 2.026000000 -0.631000000 0 # molecule nr 40 Ion_Type1_28 -4.262000000 2.330000000 -1.141000000 0 # molecule nr 41 Ion_Type2_15 2.750000000 2.750000000 -0.854000000 0 # molecule nr 42 Ion_Type1_29 2.976000000 2.419000000 0.017000000 0 # molecule nr 43 Ion_Type1_30 3.592000000 2.883000000 -1.293000000 0 # molecule nr 44 Ion_Type2_16 -3.450000000 -3.450000000 2.246000000 0 # molecule nr 45 Ion_Type1_31 -3.246000000 -2.771000000 1.601000000 0 # molecule nr 46 Ion_Type1_32 -4.102000000 -3.053000000 2.825000000 0 # molecule nr 47 Ion_Type2_17 -0.350000000 -3.450000000 2.246000000 0 # molecule nr 48 Ion_Type1_33 0.034000000 -4.290000000 2.503000000 0 # molecule nr 49 Ion_Type1_34 0.067000000 -2.803000000 2.817000000 0 # molecule nr 50 Ion_Type2_18 2.750000000 -3.450000000 2.246000000 0 # molecule nr 51 Ion_Type1_35 3.278000000 -2.669000000 2.418000000 0 # molecule nr 52 Ion_Type1_36 2.248000000 -3.590000000 3.050000000 0 # molecule nr 53 Ion_Type2_19 -3.450000000 -0.350000000 2.246000000 0 # molecule nr 54 Ion_Type1_37 -4.009000000 -0.979000000 2.705000000 0 # molecule nr 55 Ion_Type1_38 -2.618000000 -0.368000000 2.721000000 0 # molecule nr 56 Ion_Type2_20 -3.450000000 2.750000000 2.246000000 0 # molecule nr 57 Ion_Type1_39 -2.871000000 2.071000000 2.596000000 0 # molecule nr 58 Ion_Type1_40 -3.055000000 3.005000000 1.411000000 0 # molecule nr 59 Ion_Type2_21 -0.350000000 2.750000000 2.246000000 0 # molecule nr 60 Ion_Type1_41 -0.895000000 2.539000000 3.005000000 0 # molecule nr 61 Ion_Type1_42 0.474000000 3.071000000 2.615000000 0 # molecule nr 62 Ion_Type2_22 2.750000000 2.750000000 2.246000000 0 # molecule nr 63 Ion_Type1_43 2.127000000 2.133000000 2.633000000 0 # molecule nr 64 Ion_Type1_44 3.614000000 2.395000000 2.461000000 0 # molecule nr 65 Ion_Type2_23 -3.450000000 -3.450000000 5.346000000 0 # molecule nr 66 Ion_Type1_45 -4.270000000 -3.580000000 4.868000000 0 # molecule nr 67 Ion_Type1_46 -2.760000000 -3.612000000 4.701000000 0 # molecule nr 68 Ion_Type2_24 -0.350000000 -3.450000000 5.346000000 0 # molecule nr 69 Ion_Type1_47 -0.994000000 -3.755000000 5.987000000 0 # molecule nr 70 Ion_Type1_48 0.406000000 -3.176000000 5.867000000 0 # molecule nr 71 Ion_Type2_25 2.750000000 -3.450000000 5.346000000 0 # molecule nr 72 Ion_Type1_49 3.193000000 -4.217000000 5.712000000 0 # molecule nr 73 Ion_Type1_50 3.441000000 -2.795000000 5.238000000 0 # molecule nr 74 Ion_Type2_26 -3.450000000 -0.350000000 5.346000000 0 # molecule nr 75 Ion_Type1_51 -3.735000000 0.284000000 4.687000000 0 # molecule nr 76 Ion_Type1_52 -2.556000000 -0.584000000 5.093000000 0 # molecule nr 77 Ion_Type2_27 -0.350000000 -0.350000000 5.346000000 0 # molecule nr 78 Ion_Type1_53 0.379000000 -0.556000000 5.933000000 0 # molecule nr 79 Ion_Type1_54 -1.067000000 -0.088000000 5.926000000 0 # molecule nr 80 Ion_Type2_28 2.750000000 -0.350000000 5.346000000 0 # molecule nr 81 Ion_Type1_55 3.611000000 -0.524000000 5.728000000 0 # molecule nr 82 Ion_Type1_56 2.123000000 -0.695000000 5.984000000 0 # molecule nr 83 Ion_Type2_29 -3.450000000 2.750000000 5.346000000 0 # molecule nr 84 Ion_Type1_57 -3.813000000 1.882000000 5.165000000 0 # molecule nr 85 Ion_Type1_58 -2.500000000 2.638000000 5.286000000 0 # molecule nr 86 Ion_Type2_30 -0.350000000 2.750000000 5.346000000 0 # molecule nr 87 Ion_Type1_59 -0.250000000 3.494000000 4.751000000 0 # molecule nr 88 Ion_Type1_60 -0.717000000 2.049000000 4.805000000 0 # molecule nr 89 Ion_Type2_31 2.750000000 2.750000000 5.346000000 0 # molecule nr 90 Ion_Type1_61 3.468000000 3.235000000 5.756000000 0 # molecule nr 91 Ion_Type1_62 2.276000000 2.347000000 6.075000000 0 # molecule nr 92