source: tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf@ eaf08f

Fix_FitPartialCharges
Last change on this file since eaf08f was ad28ef, checked in by Frederik Heber <heber@…>, 15 years ago

Changed regression testsuite structure of Analysis.

  • all numbered test cases now have meaningful names.
  • PairCorrelation range test split off (needs its own directory anyway).
  • Property mode set to 100644
File size: 9.7 KB
RevLine 
[06f8ee]1# ParallelCarParinello - main configuration file - created with molecuilder
2
3mainname pcp # programm name (for runtime files)
4defaultpath not specified # where to put files during runtime
5pseudopotpath not specified # where to find pseudopotentials
6
7ProcPEGamma 8 # for parallel computing: share constants
8ProcPEPsi 1 # for parallel computing: share wave functions
9DoOutVis 0 # Output data for OpenDX
10DoOutMes 1 # Output data for measurements
11DoOutOrbitals 0 # Output all Orbitals
12DoOutCurr 0 # Ouput current density for OpenDx
13DoOutNICS 0 # Output Nucleus independent current shieldings
14DoPerturbation 0 # Do perturbation calculate and determine susceptibility and shielding
15DoFullCurrent 0 # Do full perturbation
16DoConstrainedMD 0 # Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
17Thermostat Berendsen 2.5 # Which Thermostat and its parameters to use in MD case.
18CommonWannier 0 # Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
19SawtoothStart 0.01 # Absolute value for smooth transition at cell border
20VectorPlane 0 # Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
21VectorCut 0 # Cut plane axis value
22AddGramSch 1 # Additional GramSchmidtOrtogonalization to be safe
23Seed 1 # initial value for random seed for Psi coefficients
24
25MaxOuterStep 0 # number of MolecularDynamics/Structure optimization steps
26Deltat 0.01 # time per MD step
27OutVisStep 10 # Output visual data every ...th step
28OutSrcStep 5 # Output "restart" data every ..th step
29TargetTemp 0.000950045 # Target temperature
30MaxPsiStep 3 # number of Minimisation steps per state (0 - default)
31EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals
32
33# Values specifying when to stop
34MaxMinStep 100 # Maximum number of steps
35RelEpsTotalE 1e-07 # relative change in total energy
36RelEpsKineticE 1e-05 # relative change in kinetic energy
37MaxMinStopStep 0 # check every ..th steps
38MaxMinGapStopStep 1 # check every ..th steps
39
40# Values specifying when to stop for INIT, otherwise same as above
41MaxInitMinStep 100 # Maximum number of steps
42InitRelEpsTotalE 1e-05 # relative change in total energy
43InitRelEpsKineticE 0.0001 # relative change in kinetic energy
44InitMaxMinStopStep 0 # check every ..th steps
45InitMaxMinGapStopStep 1 # check every ..th steps
46
47BoxLength # (Length of a unit cell)
4820
490 20
500 0 20
51
52ECut 128 # energy cutoff for discretization in Hartrees
53MaxLevel 5 # number of different levels in the code, >=2
54Level0Factor 2 # factor by which node number increases from S to 0 level
55RiemannTensor 0 # (Use metric)
56PsiType 0 # 0 - doubly occupied, 1 - SpinUp,SpinDown
57MaxPsiDouble 0 # here: specifying both maximum number of SpinUp- and -Down-states
58PsiMaxNoUp 0 # here: specifying maximum number of SpinUp-states
59PsiMaxNoDown 0 # here: specifying maximum number of SpinDown-states
60AddPsis 0 # Additional unoccupied Psis for bandgap determination
61
62RCut 20 # R-cut for the ewald summation
63StructOpt 0 # Do structure optimization beforehand
64IsAngstroem 1 # 0 - Bohr, 1 - Angstroem
65RelativeCoord 0 # whether ion coordinates are relative (1) or absolute (0)
66MaxTypes 2 # maximum number of different ion types
67
68# Ion type data (PP = PseudoPotential, Z = atomic number)
69#Ion_TypeNr. Amount Z RGauss L_Max(PP)L_Loc(PP)IonMass # chemical name, symbol
70Ion_Type1 62 1 1.0 3 3 1.00800000000 Hydrogen H
71Ion_Type2 31 8 1.0 3 3 15.99900000000 Oxygen O
72#Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon)
73Ion_Type2_1 6.550000000 6.550000000 6.046000000 0 # molecule nr 0
74Ion_Type1_1 5.980000000 5.780000000 6.065000000 0 # molecule nr 1
75Ion_Type1_2 7.103000000 6.467000000 6.824000000 0 # molecule nr 2
76Ion_Type2_2 9.650000000 6.550000000 6.046000000 0 # molecule nr 3
77Ion_Type1_3 8.814000000 6.529000000 6.514000000 0 # molecule nr 4
78Ion_Type1_4 10.283000000 6.163000000 6.653000000 0 # molecule nr 5
79Ion_Type2_3 12.750000000 6.550000000 6.046000000 0 # molecule nr 6
80Ion_Type1_5 12.181000000 6.385000000 5.292000000 0 # molecule nr 7
81Ion_Type1_6 13.035000000 7.460000000 5.946000000 0 # molecule nr 8
82Ion_Type2_4 6.550000000 9.650000000 6.046000000 0 # molecule nr 9
83Ion_Type1_7 6.571000000 10.422000000 5.479000000 0 # molecule nr 10
84Ion_Type1_8 6.193000000 8.950000000 5.497000000 0 # molecule nr 11
85Ion_Type2_5 9.650000000 9.650000000 6.046000000 0 # molecule nr 12
86Ion_Type1_9 9.430000000 9.454000000 6.958000000 0 # molecule nr 13
87Ion_Type1_10 10.521000000 9.272000000 5.916000000 0 # molecule nr 14
88Ion_Type2_6 12.750000000 9.650000000 6.046000000 0 # molecule nr 15
89Ion_Type1_11 12.266000000 10.237000000 5.463000000 0 # molecule nr 16
90Ion_Type1_12 12.900000000 8.857000000 5.529000000 0 # molecule nr 17
91Ion_Type2_7 6.550000000 12.750000000 6.046000000 0 # molecule nr 18
92Ion_Type1_13 5.834000000 12.713000000 6.682000000 0 # molecule nr 19
93Ion_Type1_14 7.308000000 13.058000000 6.546000000 0 # molecule nr 20
94Ion_Type2_8 9.650000000 12.750000000 6.046000000 0 # molecule nr 21
95Ion_Type1_15 9.141000000 12.027000000 5.676000000 0 # molecule nr 22
96Ion_Type1_16 9.228000000 13.544000000 5.715000000 0 # molecule nr 23
97Ion_Type2_9 12.750000000 12.750000000 6.046000000 0 # molecule nr 24
98Ion_Type1_17 12.928000000 13.649000000 5.764000000 0 # molecule nr 25
99Ion_Type1_18 12.122000000 12.410000000 5.407000000 0 # molecule nr 26
100Ion_Type2_10 6.550000000 6.550000000 9.146000000 0 # molecule nr 27
101Ion_Type1_19 6.149000000 5.713000000 8.906000000 0 # molecule nr 28
102Ion_Type1_20 5.938000000 6.948000000 9.766000000 0 # molecule nr 29
103Ion_Type2_11 9.650000000 6.550000000 9.146000000 0 # molecule nr 30
104Ion_Type1_21 9.612000000 5.833000000 9.781000000 0 # molecule nr 31
105Ion_Type1_22 9.776000000 7.340000000 9.673000000 0 # molecule nr 32
106Ion_Type2_12 12.750000000 6.550000000 9.146000000 0 # molecule nr 33
107Ion_Type1_23 12.734000000 7.473000000 9.403000000 0 # molecule nr 34
108Ion_Type1_24 12.410000000 6.076000000 9.907000000 0 # molecule nr 35
109Ion_Type2_13 6.550000000 9.650000000 9.146000000 0 # molecule nr 36
110Ion_Type1_25 6.335000000 10.319000000 9.798000000 0 # molecule nr 37
111Ion_Type1_26 6.060000000 8.873000000 9.419000000 0 # molecule nr 38
112Ion_Type2_14 6.550000000 12.750000000 9.146000000 0 # molecule nr 39
113Ion_Type1_27 7.136000000 12.026000000 9.369000000 0 # molecule nr 40
114Ion_Type1_28 5.738000000 12.330000000 8.859000000 0 # molecule nr 41
115Ion_Type2_15 12.750000000 12.750000000 9.146000000 0 # molecule nr 42
116Ion_Type1_29 12.976000000 12.419000000 10.017000000 0 # molecule nr 43
117Ion_Type1_30 13.592000000 12.883000000 8.707000000 0 # molecule nr 44
118Ion_Type2_16 6.550000000 6.550000000 12.246000000 0 # molecule nr 45
119Ion_Type1_31 6.754000000 7.229000000 11.601000000 0 # molecule nr 46
120Ion_Type1_32 5.898000000 6.947000000 12.825000000 0 # molecule nr 47
121Ion_Type2_17 9.650000000 6.550000000 12.246000000 0 # molecule nr 48
122Ion_Type1_33 10.034000000 5.710000000 12.503000000 0 # molecule nr 49
123Ion_Type1_34 10.067000000 7.197000000 12.817000000 0 # molecule nr 50
124Ion_Type2_18 12.750000000 6.550000000 12.246000000 0 # molecule nr 51
125Ion_Type1_35 13.278000000 7.331000000 12.418000000 0 # molecule nr 52
126Ion_Type1_36 12.248000000 6.410000000 13.050000000 0 # molecule nr 53
127Ion_Type2_19 6.550000000 9.650000000 12.246000000 0 # molecule nr 54
128Ion_Type1_37 5.991000000 9.021000000 12.705000000 0 # molecule nr 55
129Ion_Type1_38 7.382000000 9.632000000 12.721000000 0 # molecule nr 56
130Ion_Type2_20 6.550000000 12.750000000 12.246000000 0 # molecule nr 57
131Ion_Type1_39 7.129000000 12.071000000 12.596000000 0 # molecule nr 58
132Ion_Type1_40 6.945000000 13.005000000 11.411000000 0 # molecule nr 59
133Ion_Type2_21 9.650000000 12.750000000 12.246000000 0 # molecule nr 60
134Ion_Type1_41 9.105000000 12.539000000 13.005000000 0 # molecule nr 61
135Ion_Type1_42 10.474000000 13.071000000 12.615000000 0 # molecule nr 62
136Ion_Type2_22 12.750000000 12.750000000 12.246000000 0 # molecule nr 63
137Ion_Type1_43 12.127000000 12.133000000 12.633000000 0 # molecule nr 64
138Ion_Type1_44 13.614000000 12.395000000 12.461000000 0 # molecule nr 65
139Ion_Type2_23 6.550000000 6.550000000 15.346000000 0 # molecule nr 66
140Ion_Type1_45 5.730000000 6.420000000 14.868000000 0 # molecule nr 67
141Ion_Type1_46 7.240000000 6.388000000 14.701000000 0 # molecule nr 68
142Ion_Type2_24 9.650000000 6.550000000 15.346000000 0 # molecule nr 69
143Ion_Type1_47 9.006000000 6.245000000 15.987000000 0 # molecule nr 70
144Ion_Type1_48 10.406000000 6.824000000 15.867000000 0 # molecule nr 71
145Ion_Type2_25 12.750000000 6.550000000 15.346000000 0 # molecule nr 72
146Ion_Type1_49 13.193000000 5.783000000 15.712000000 0 # molecule nr 73
147Ion_Type1_50 13.441000000 7.205000000 15.238000000 0 # molecule nr 74
148Ion_Type2_26 6.550000000 9.650000000 15.346000000 0 # molecule nr 75
149Ion_Type1_51 6.265000000 10.284000000 14.687000000 0 # molecule nr 76
150Ion_Type1_52 7.444000000 9.416000000 15.093000000 0 # molecule nr 77
151Ion_Type2_27 9.650000000 9.650000000 15.346000000 0 # molecule nr 78
152Ion_Type1_53 10.379000000 9.444000000 15.933000000 0 # molecule nr 79
153Ion_Type1_54 8.933000000 9.912000000 15.926000000 0 # molecule nr 80
154Ion_Type2_28 12.750000000 9.650000000 15.346000000 0 # molecule nr 81
155Ion_Type1_55 13.611000000 9.476000000 15.728000000 0 # molecule nr 82
156Ion_Type1_56 12.123000000 9.305000000 15.984000000 0 # molecule nr 83
157Ion_Type2_29 6.550000000 12.750000000 15.346000000 0 # molecule nr 84
158Ion_Type1_57 6.187000000 11.882000000 15.165000000 0 # molecule nr 85
159Ion_Type1_58 7.500000000 12.638000000 15.286000000 0 # molecule nr 86
160Ion_Type2_30 9.650000000 12.750000000 15.346000000 0 # molecule nr 87
161Ion_Type1_59 9.750000000 13.494000000 14.751000000 0 # molecule nr 88
162Ion_Type1_60 9.283000000 12.049000000 14.805000000 0 # molecule nr 89
163Ion_Type2_31 12.750000000 12.750000000 15.346000000 0 # molecule nr 90
164Ion_Type1_61 13.468000000 13.235000000 15.756000000 0 # molecule nr 91
165Ion_Type1_62 12.276000000 12.347000000 16.075000000 0 # molecule nr 92
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