# 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 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 46 1 1.0 3 3 1.00800000000 Hydrogen H Ion_Type2 27 6 1.0 3 3 12.01100000000 Carbon C Ion_Type3 1 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 0.523300000 -2.991800000 0.452900000 0 # molecule nr 0 Ion_Type2_2 -0.569100000 -1.922300000 0.392500000 0 # molecule nr 1 Ion_Type2_3 -0.350400000 -1.008900000 -0.842500000 0 # molecule nr 2 Ion_Type2_4 -1.920700000 -2.572100000 0.110800000 0 # molecule nr 3 Ion_Type2_5 -0.488100000 -1.028600000 1.616200000 0 # molecule nr 4 Ion_Type2_6 1.105500000 -0.578300000 -0.835400000 0 # molecule nr 5 Ion_Type2_7 -0.762400000 -1.935100000 -1.991700000 0 # molecule nr 6 Ion_Type2_8 -3.050700000 -1.716000000 0.686300000 0 # molecule nr 7 Ion_Type2_9 -2.030000000 -2.637800000 -1.432900000 0 # molecule nr 8 Ion_Type2_10 0.949900000 -0.494400000 1.688800000 0 # molecule nr 9 Ion_Type2_11 1.330100000 0.271600000 0.428100000 0 # molecule nr 10 Ion_Type2_12 1.369700000 0.312600000 -2.056100000 0 # molecule nr 11 Ion_Type2_13 -3.069600000 -0.357100000 -0.016400000 0 # molecule nr 12 Ion_Type2_14 -4.389400000 -2.423100000 0.465400000 0 # molecule nr 13 Ion_Type2_15 2.800900000 0.660000000 0.517200000 0 # molecule nr 14 Ion_Type2_16 2.718800000 0.956000000 -1.935600000 0 # molecule nr 15 Ion_Type2_17 -4.224300000 0.484200000 0.531100000 0 # molecule nr 16 Ion_Type2_18 2.931000000 1.835800000 1.487600000 0 # molecule nr 17 Ion_Type2_19 3.353500000 1.083700000 -0.816700000 0 # molecule nr 18 Ion_Type2_20 3.641700000 -0.497700000 1.050400000 0 # molecule nr 19 Ion_Type2_21 -4.243200000 1.843100000 -0.171600000 0 # molecule nr 20 Ion_Type2_22 4.748600000 1.687300000 -0.810100000 0 # molecule nr 21 Ion_Type2_23 5.069400000 -0.398000000 0.514800000 0 # molecule nr 22 Ion_Type2_24 -5.397900000 2.684400000 0.375900000 0 # molecule nr 23 Ion_Type2_25 5.501600000 1.056600000 0.370100000 0 # molecule nr 24 Ion_Type2_26 -5.416800000 4.043400000 -0.326800000 0 # molecule nr 25 Ion_Type2_27 -6.721600000 1.960400000 0.121800000 0 # molecule nr 26 Ion_Type3_1 6.907700000 1.110600000 0.121400000 0 # molecule nr 27 Ion_Type1_1 0.361200000 -3.628000000 1.323000000 0 # molecule nr 28 Ion_Type1_2 0.488400000 -3.598300000 -0.452100000 0 # molecule nr 29 Ion_Type1_3 1.498500000 -2.511200000 0.530800000 0 # molecule nr 30 Ion_Type1_4 -1.003500000 -0.137600000 -0.792000000 0 # molecule nr 31 Ion_Type1_5 -1.953400000 -3.575200000 0.536200000 0 # molecule nr 32 Ion_Type1_6 -1.188300000 -0.199000000 1.517600000 0 # molecule nr 33 Ion_Type1_7 -0.716500000 -1.604600000 2.512900000 0 # molecule nr 34 Ion_Type1_8 1.762700000 -1.447900000 -0.834900000 0 # molecule nr 35 Ion_Type1_9 -1.003000000 -1.358400000 -2.884800000 0 # molecule nr 36 Ion_Type1_10 0.021700000 -2.662900000 -2.200800000 0 # molecule nr 37 Ion_Type1_11 -2.888500000 -1.570600000 1.754300000 0 # molecule nr 38 Ion_Type1_12 -2.057900000 -3.676500000 -1.762200000 0 # molecule nr 39 Ion_Type1_13 -2.925900000 -2.114600000 -1.767200000 0 # molecule nr 40 Ion_Type1_14 1.035300000 0.178500000 2.542000000 0 # molecule nr 41 Ion_Type1_15 1.632500000 -1.332300000 1.830600000 0 # molecule nr 42 Ion_Type1_16 0.727100000 1.177000000 0.359400000 0 # molecule nr 43 Ion_Type1_17 1.337400000 -0.294200000 -2.961000000 0 # molecule nr 44 Ion_Type1_18 0.603600000 1.085900000 -2.112600000 0 # molecule nr 45 Ion_Type1_19 -2.126500000 0.158700000 0.164700000 0 # molecule nr 46 Ion_Type1_20 -3.203400000 -0.504100000 -1.088100000 0 # molecule nr 47 Ion_Type1_21 -5.180900000 -1.867900000 0.968700000 0 # molecule nr 48 Ion_Type1_22 -4.602500000 -2.472100000 -0.602500000 0 # molecule nr 49 Ion_Type1_23 -4.338500000 -3.432900000 0.872500000 0 # molecule nr 50 Ion_Type1_24 3.191000000 1.321700000 -2.835400000 0 # molecule nr 51 Ion_Type1_25 -5.167300000 -0.031600000 0.350100000 0 # molecule nr 52 Ion_Type1_26 -4.090500000 0.631200000 1.602800000 0 # molecule nr 53 Ion_Type1_27 2.813100000 1.477600000 2.510300000 0 # molecule nr 54 Ion_Type1_28 3.913700000 2.293600000 1.373900000 0 # molecule nr 55 Ion_Type1_29 2.159000000 2.573800000 1.269800000 0 # molecule nr 56 Ion_Type1_30 3.660600000 -0.459300000 2.139600000 0 # molecule nr 57 Ion_Type1_31 3.200700000 -1.441900000 0.731100000 0 # molecule nr 58 Ion_Type1_32 -3.300200000 2.358900000 0.009400000 0 # molecule nr 59 Ion_Type1_33 -4.377000000 1.696200000 -1.243300000 0 # molecule nr 60 Ion_Type1_34 5.259300000 1.454700000 -1.744500000 0 # molecule nr 61 Ion_Type1_35 4.686300000 2.767400000 -0.677500000 0 # molecule nr 62 Ion_Type1_36 5.746000000 -0.903100000 1.204000000 0 # molecule nr 63 Ion_Type1_37 5.121200000 -0.886700000 -0.458200000 0 # molecule nr 64 Ion_Type1_38 -5.264100000 2.831400000 1.447600000 0 # molecule nr 65 Ion_Type1_39 5.272700000 1.606800000 1.282800000 0 # molecule nr 66 Ion_Type1_40 -6.239400000 4.642700000 0.063200000 0 # molecule nr 67 Ion_Type1_41 -4.473800000 4.559100000 -0.145800000 0 # molecule nr 68 Ion_Type1_42 -5.550600000 3.896400000 -1.398500000 0 # molecule nr 69 Ion_Type1_43 -6.708100000 0.992300000 0.622400000 0 # molecule nr 70 Ion_Type1_44 -7.544200000 2.559700000 0.511800000 0 # molecule nr 71 Ion_Type1_45 -6.855400000 1.813400000 -0.949900000 0 # molecule nr 72 Ion_Type1_46 7.139100000 2.044700000 0.026400000 0 # molecule nr 73