# 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 8 1 1.0 3 3 1.00800000000 Hydrogen H Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C #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