# ParallelCarParinello - main configuration file - created with molecuilder

mainname	pcp	# programm name (for runtime files)
defaultpath	/mount/bespin/heber/tmp/BOSS/Acetanilide/	# where to put files during runtime
pseudopotpath	/mount/bespin/heber/workspace/espack/pcp/defaults/pseudopot/	# where to find pseudopotentials

ProcPEGamma	2	# for parallel computing: share constants
ProcPEPsi	1	# for parallel computing: share wave functions
DoOutVis	1	# 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
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	-1	# 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		10	# initial value for random seed for Psi coefficients

MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
Deltat	1	# 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	26	# check every ..th steps
MaxMinGapStopStep	2	# 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	26	# check every ..th steps
InitMaxMinGapStopStep	2	# check every ..th steps

BoxLength			# (Length of a unit cell)
17.862	
0	13.75	
0	0	14.041	

ECut		50	# energy cutoff for discretization in Hartrees
MaxLevel	4	# 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	26	# here: specifying both maximum number of SpinUp- and -Down-states
PsiMaxNoUp	26	# here: specifying maximum number of SpinUp-states
PsiMaxNoDown	26	# 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	4	# 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	9	1	1.0	3	3	1.00794700000	Hydrogen	H
Ion_Type2	8	6	1.0	3	3	12.01070000000	Carbon	C
Ion_Type3	1	7	1.0	3	3	14.00672000000	Nitrogen	N
Ion_Type4	1	8	1.0	3	3	15.99943000000	Oxygen	O
#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
Ion_Type1_1	9.878999927	5.548999991	7.742999959		0	# Number in molecule 0
Ion_Type1_2	7.680999960	5.000000000	7.704999960		0	# Number in molecule 1
Ion_Type1_3	5.475999992	5.359999994	6.942999971		0	# Number in molecule 2
Ion_Type1_4	5.000000000	7.293999966	5.628999990		0	# Number in molecule 3
Ion_Type1_5	6.776999973	8.749999944	5.000000000		0	# Number in molecule 4
Ion_Type1_6	8.963999941	8.338999950	5.770999988		0	# Number in molecule 5
Ion_Type1_7	12.175999894	7.183999967	9.040999940		0	# Number in molecule 6
Ion_Type1_8	12.861999884	6.790999973	7.665999960		0	# Number in molecule 7
Ion_Type1_9	11.970999897	5.702999989	8.446999949		0	# Number in molecule 8
Ion_Type2_1	8.513999948	6.650999975	6.843999972		0	# Number in molecule 9
Ion_Type2_2	7.481999963	5.761999988	7.161999968		0	# Number in molecule 10
Ion_Type2_3	6.193999982	5.995999985	6.703999975		0	# Number in molecule 11
Ion_Type2_4	5.922999986	7.109999969	5.918999986		0	# Number in molecule 12
Ion_Type2_5	6.952999971	7.962999956	5.567999991		0	# Number in molecule 13
Ion_Type2_6	8.249999952	7.743999959	6.017999984		0	# Number in molecule 14
Ion_Type2_7	10.844999913	7.209999967	7.506999963		0	# Number in molecule 15
Ion_Type2_8	12.042999896	6.649999975	8.220999952		0	# Number in molecule 16
Ion_Type3_1	9.789999929	6.367999979	7.390999965		0	# Number in molecule 17
Ion_Type4_1	10.836999913	8.366999950	7.073999969		0	# Number in molecule 18
