Initial Metadata
  • siesta:Program: Siesta
  • siesta:Version: SIESTA_VERSION
  • siesta:Arch: SIESTA_ARCH
  • siesta:Flags: FFLAGS
  • siesta:StartTime: 2010-12-02T16-37-12
  • siesta:Mode: Serial
  • siesta:Nodes: 1
  • siesta:NetCDF: false


Input Parameters
Input Parameters
snamebenzene with FIRE optimizer (Reduced set of variables
slabelfire_benzene
verbosityfalse
ns2 cmlUnits:countable
WriteDenCharfalse
WriteMullikenPop0 cmlUnits:dimensionless
g2max1.200000000000e2 siestaUnits:Ry
NetCharge0.000000000000e0 siestaUnits:e__
maxscf50 cmlUnits:countable
maxsav5 cmlUnits:countable
broyden_maxit0 cmlUnits:countable
mixfalse
pulfilefalse
avoid_first_after_kickfalse
wmix3.000000000000e-1 cmlUnits:dimensionless
occtol1.000000000000e-12 cmlUnits:dimensionless
nkick0 cmlUnits:countable
wmixkick5.000000000000e-1 cmlUnits:dimensionless
dDtol1.000000000000e-4 siestaUnits:eAng_3
ReqEnergyConvfalse
dEtol1.000000000000e-4 siestaUnits:eV
ReqHarrisConvfalse
Harris_tolerance7.349806700084e-6 siestaUnits:eV
usesavedmfalse
neglfalse
SCFmethoddiagon
DaCtrue
MemoryFactor1.000000000000e0 cmlUnits:dimensionless
etemp1.900000000000e-3 siestaUnits:Ry
fixspinfalse
ts0.000000000000e0 siestaUnits:eSpin
MD.TypeOfRunFIRE
MD.NumCGSteps4 cmlUnits:countable
MD.MaxCGDispl2.000000000000e-1 siestaUnits:Bohr
MD.MaxForceTol1.555740000000e-3 siestaUnits:Ry_Bohr
MD.BulkModulus6.797730000000e-3 siestaUnits:Ry_Bohr__3

Initial System

shapemolecule
Structure
applet source:local remote

Atom #Elementx / Ångy / Ångz / Ång
1C3.6803.6806.903
2C4.3894.9076.903
3C5.8064.9076.903
4C6.5143.6806.903
5C5.8062.4536.903
6C4.3892.4536.903
7H2.5683.6806.903
8H3.8335.8706.903
9H6.3625.8706.903
10H7.6263.6806.903
11H6.3621.4906.903
12H3.8331.4906.903

Lattice Parameters
Lattice Vectors
2.225395847575e10.000000000000e00.000000000000e0
0.000000000000e02.084534121078e10.000000000000e0
0.000000000000e00.000000000000e01.184162825430e1
2.225395847575e1 0.000000000000e0 0.000000000000e00.000000000000e0 2.084534121078e1 0.000000000000e00.000000000000e0 0.000000000000e0 1.184162825430e1

Main Body of Simulation
CG Step 1
ntm


808048
 (cmlUnits:countable)


g2max120.0000 siestaUnits:Ry
g2mesh127.5455 siestaUnits:Ry
SCF Steps
Table
Final KS Energy
E_KS-1023.8398 siestaUnits:eV
E_KS_egg-1023.8398 siestaUnits:eV
Forces
Atomic forces
(siestaUnits:evpa)
0.78830.00500.00080.4012-0.6828-0.0001-0.3937-0.68690.0002-0.7979-0.00130.0007
-0.39380.68020.00040.40010.68230.00000.1376-0.0007-0.00030.0638-0.1181-0.0005
-0.0688-0.1172-0.0002-0.1322-0.0008-0.0007-0.07020.11820.00120.06230.11690.0013
 (siestaUnits:evpa)


ftot


-0.0034-0.00530.0031
 (siestaUnits:evpa)


fmax0.7979 siestaUnits:evpa
fres0.3276 siestaUnits:evpa
cfmax0.7979 siestaUnits:evpa
Structure
applet source:local remote

Atom #Elementx / Ångy / Ångz / Ång
1C3.6803.6806.903
2C4.3894.9076.903
3C5.8064.9076.903
4C6.5143.6806.903
5C5.8062.4536.903
6C4.3892.4536.903
7H2.5683.6806.903
8H3.8335.8706.903
9H6.3625.8706.903
10H7.6263.6806.903
11H6.3621.4906.903
12H3.8331.4906.903
13C3.6803.6806.903
14C4.3864.9036.903
15C5.7974.8716.903
16C6.4473.6176.903
17C5.6602.4456.903
18C4.2542.5736.903
19H2.5693.6806.903
20H3.8305.8656.903
21H6.3755.8206.903
22H7.5573.5676.903
23H6.1481.4476.903
24H3.6131.6656.903

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0

Crystal Parameters
Crystal lengths (units:angstrom)
11.77628311.0308756.266317
Crystal angles (units:degree)
90.00000090.00000090.000000

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0
1.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e011.776283 11.030875 6.26631790.000000 90.000000 90.0000001.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e0
CG Step 2
ntm


808048
 (cmlUnits:countable)


g2max120.0000 siestaUnits:Ry
g2mesh127.5455 siestaUnits:Ry
SCF Steps
Table
Final KS Energy
E_KS-1023.1906 siestaUnits:eV
Forces
Atomic forces
(siestaUnits:evpa)
-4.62678.70070.00080.82390.05900.0002-0.9108-0.14910.0005-0.6455-0.44680.0006
0.68430.68080.00014.4553-8.84950.00010.02760.3516-0.00020.1285-0.0754-0.0002
-0.0185-0.12300.0008-0.1183-0.06290.0008-0.09430.1004-0.00030.3066-0.1886-0.0000
 (siestaUnits:evpa)


ftot


0.0120-0.00270.0032
 (siestaUnits:evpa)


fmax8.8495 siestaUnits:evpa
fres2.3492 siestaUnits:evpa
cfmax8.8495 siestaUnits:evpa
Structure
applet source:local remote

Atom #Elementx / Ångy / Ångz / Ång
1C3.6803.6806.903
2C4.3864.9036.903
3C5.7974.8716.903
4C6.4473.6176.903
5C5.6602.4456.903
6C4.2542.5736.903
7H2.5693.6806.903
8H3.8305.8656.903
9H6.3755.8206.903
10H7.5573.5676.903
11H6.1481.4476.903
12H3.6131.6656.903
13C3.6803.6806.903
14C4.3894.9086.903
15C5.7715.2276.903
16C6.9464.4346.903
17C7.1673.0336.903
18C6.2941.9166.903
19H2.5693.6826.903
20H3.8325.8696.903
21H6.0936.2906.903
22H7.9434.9226.903
23H8.2052.6376.903
24H6.7120.8876.903

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0

Crystal Parameters
Crystal lengths (units:angstrom)
11.77628311.0308756.266317
Crystal angles (units:degree)
90.00000090.00000090.000000

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0
1.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e011.776283 11.030875 6.26631790.000000 90.000000 90.0000001.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e0
CG Step 3
ntm


808048
 (cmlUnits:countable)


g2max120.0000 siestaUnits:Ry
g2mesh127.5455 siestaUnits:Ry
SCF Steps
Table
Final KS Energy
E_KS-1015.8489 siestaUnits:eV
Forces
Atomic forces
(siestaUnits:evpa)
3.19523.06720.0004-1.4032-2.8070-0.00013.2947-1.35010.0002-1.19900.83320.0005
-3.0862-3.52220.00091.38384.10150.0013-0.1018-0.7776-0.0002-0.8438-0.0833-0.0005
-0.60130.1314-0.0002-0.33150.6410-0.00090.44070.2183-0.0014-0.7646-0.4376-0.0003
 (siestaUnits:evpa)


ftot


-0.01690.0148-0.0005
 (siestaUnits:evpa)


fmax4.1015 siestaUnits:evpa
fres1.5652 siestaUnits:evpa
cfmax4.1015 siestaUnits:evpa
Structure
applet source:local remote

Atom #Elementx / Ångy / Ångz / Ång
1C3.6803.6806.903
2C4.3894.9086.903
3C5.7715.2276.903
4C6.9464.4346.903
5C7.1673.0336.903
6C6.2941.9166.903
7H2.5693.6826.903
8H3.8325.8696.903
9H6.0936.2906.903
10H7.9434.9226.903
11H8.2052.6376.903
12H6.7120.8876.903
13C3.6803.6806.903
14C4.3884.9056.903
15C5.7715.2026.903
16C6.9194.3746.903
17C7.0742.9686.903
18C6.1351.9106.903
19H2.5693.6836.903
20H3.8305.8666.903
21H6.1106.2606.903
22H7.9314.8326.903
23H8.0932.5246.903
24H6.4880.8566.903

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0

Crystal Parameters
Crystal lengths (units:angstrom)
11.77628311.0308756.266317
Crystal angles (units:degree)
90.00000090.00000090.000000

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0
1.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e011.776283 11.030875 6.26631790.000000 90.000000 90.0000001.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e0
CG Step 4
ntm


808048
 (cmlUnits:countable)


g2max120.0000 siestaUnits:Ry
g2mesh127.5455 siestaUnits:Ry
SCF Steps
Table
Final KS Energy
E_KS-1016.1904 siestaUnits:eV
Forces
Atomic forces
(siestaUnits:evpa)
3.27232.74530.0005-1.4488-2.7469-0.00003.1882-1.28690.0003-1.09810.97980.0008
-3.1249-3.30830.00031.33033.9898-0.0007-0.0760-0.8039-0.0002-0.7836-0.0858-0.0004
-0.55200.11380.0000-0.30000.5997-0.00190.41390.1823-0.0009-0.8101-0.3717-0.0017
 (siestaUnits:evpa)


ftot


0.01120.0073-0.0038
 (siestaUnits:evpa)


fmax3.9898 siestaUnits:evpa
fres1.5213 siestaUnits:evpa
cfmax3.9898 siestaUnits:evpa
Structure
applet source:local remote

Atom #Elementx / Ångy / Ångz / Ång
1C3.6803.6806.903
2C4.3884.9056.903
3C5.7715.2026.903
4C6.9194.3746.903
5C7.0742.9686.903
6C6.1351.9106.903
7H2.5693.6836.903
8H3.8305.8666.903
9H6.1106.2606.903
10H7.9314.8326.903
11H8.0932.5246.903
12H6.4880.8566.903
13C3.6803.6806.903
14C4.3864.9026.903
15C5.7725.1716.903
16C6.8834.3006.903
17C6.9542.8906.903
18C5.9351.9136.903
19H2.5693.6846.903
20H3.8275.8636.903
21H6.1316.2226.903
22H7.9124.7186.903
23H7.9442.3876.903
24H6.2040.8356.903

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0

Crystal Parameters
Crystal lengths (units:angstrom)
11.77628311.0308756.266317
Crystal angles (units:degree)
90.00000090.00000090.000000

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0
1.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e011.776283 11.030875 6.26631790.000000 90.000000 90.0000001.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e0
CG Step 5
ntm


808048
 (cmlUnits:countable)


g2max120.0000 siestaUnits:Ry
g2mesh127.5455 siestaUnits:Ry
SCF Steps
Table
Final KS Energy
E_KS-1016.6794 siestaUnits:eV
Forces
Atomic forces
(siestaUnits:evpa)
3.38902.26710.0005-1.4994-2.64690.00013.0500-1.21330.0001-0.95931.1496-0.0002
-3.1299-3.02210.00011.16523.87900.0003-0.0416-0.8306-0.0002-0.7054-0.0912-0.0001
-0.48950.0953-0.0001-0.26770.5389-0.00070.36730.1409-0.0009-0.8614-0.2791-0.0004
 (siestaUnits:evpa)


ftot


0.0173-0.0123-0.0015
 (siestaUnits:evpa)


fmax3.8790 siestaUnits:evpa
fres1.4626 siestaUnits:evpa
cfmax3.8790 siestaUnits:evpa
Structure
applet source:local remote

Atom #Elementx / Ångy / Ångz / Ång
1C3.6803.6806.903
2C4.3864.9026.903
3C5.7725.1716.903
4C6.8834.3006.903
5C6.9542.8906.903
6C5.9351.9136.903
7H2.5693.6846.903
8H3.8275.8636.903
9H6.1316.2226.903
10H7.9124.7186.903
11H7.9442.3876.903
12H6.2040.8356.903
13C3.6803.6806.903
14C4.3834.8986.903
15C5.7725.1256.903
16C6.8274.1946.903
17C6.7742.7886.903
18C5.6521.9396.903
19H2.5693.6856.903
20H3.8235.8586.903
21H6.1606.1676.903
22H7.8794.5536.903
23H7.7172.2016.903
24H5.7950.8376.903

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0

Crystal Parameters
Crystal lengths (units:angstrom)
11.77628311.0308756.266317
Crystal angles (units:degree)
90.00000090.00000090.000000

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0
1.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e011.776283 11.030875 6.26631790.000000 90.000000 90.0000001.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e0

Final System
Eigenvalues
k-point at: (0.0000,0.0000,0.0000) with weight 1.000000000000e0
Fermi Energy-4.7740 siestaUnits:ev
Number of k-points1 cmlUnits:countable
-1.4753-1.3843-1.2708-1.1488-1.0179-0.9030-0.8594-0.7976
-0.7621-0.6813-0.6419-0.6234-0.5215-0.4351-0.3920-0.3097
-0.2156-0.04830.07370.12850.13730.19680.25950.2610
0.29350.45200.46420.50230.52530.53360.55690.5750
0.62210.64900.67240.70550.73870.75120.76860.7908
0.80790.87290.90010.90810.94530.98811.01601.0772
1.13781.15451.20041.20461.24671.25861.28521.3458
1.37591.42191.42231.45401.45471.53141.62711.6310
1.72251.73151.86401.86491.99002.12912.14152.3680
2.37172.40032.49572.55082.60042.68552.80542.8135
2.84922.93683.01933.12893.14723.19373.20663.3967
3.40523.67733.74493.74983.80723.90693.92353.9852
4.05544.32124.65394.71164.76694.95235.27815.8791
6.08106.13597.06947.4849
Energy Decomposition
Ebs-351.4256 siestaUnits:eV
Eions1613.9538 siestaUnits:eV
Ena344.9770 siestaUnits:eV
Ekin714.7225 siestaUnits:eV
Enl-112.8251 siestaUnits:eV
DEna-27.0382 siestaUnits:eV
DUscf3.3498 siestaUnits:eV
DUext0.0000 siestaUnits:eV
Exc-325.9115 siestaUnits:eV
Ecorrec0.0000 siestaUnits:eV
Emad0.0000 siestaUnits:eV
Emeta0.0000 siestaUnits:eV
Emm0.0000 siestaUnits:eV
Ekinion0.0000 siestaUnits:eV
EharrsK-1016.6795 siestaUnits:eV
EtotK-1016.6794 siestaUnits:eV
FreeEK-1016.6794 siestaUnits:eV
Final Energy
Ebs-351.4256 siestaUnits:eV
Ekin714.7225 siestaUnits:eV
Uscf1611.1023 siestaUnits:eV
DUext0.0000 siestaUnits:eV
Exc-325.9115 siestaUnits:eV
I-e-3862.4307 siestaUnits:eV
I-I845.8381 siestaUnits:eV
Ekinion0.0000 siestaUnits:eV
Etot-1016.6794 siestaUnits:eV
Force Summary
Atomic forces
(siestaUnits:evpa)
3.38902.26710.0005-1.4994-2.64690.00013.0500-1.21330.0001-0.95931.1496-0.0002
-3.1299-3.02210.00011.16523.87900.0003-0.0416-0.8306-0.0002-0.7054-0.0912-0.0001
-0.48950.0953-0.0001-0.26770.5389-0.00070.36730.1409-0.0009-0.8614-0.2791-0.0004
 (siestaUnits:evpa)


ftot


0.0173-0.0123-0.0015
 (siestaUnits:evpa)



Stress tensor
(siestaUnits:eV_Ang__3)
0.0103-0.00180.0000
-0.00180.00930.0000
0.00000.0000-0.0001
 (siestaUnits:eV_Ang__3)


Final Pressure
cellvol814.0116 siestaUnits:Ang__3
Pressure of Solid-10.4668 siestaUnits:kbar
Pressure of Molecule0.0229 siestaUnits:kbar

Electric dipole


0.6020-0.0000-0.0002
 (siestaUnits:Debye)


Structure
applet source:local remote

Atom #Elementx / Ångy / Ångz / Ång
1C3.6803.6806.903
2C4.3834.8986.903
3C5.7725.1256.903
4C6.8274.1946.903
5C6.7742.7886.903
6C5.6521.9396.903
7H2.5693.6856.903
8H3.8235.8586.903
9H6.1606.1676.903
10H7.8794.5536.903
11H7.7172.2016.903
12H5.7950.8376.903

Lattice Parameters
Lattice Vectors
1.177628298432e10.000000000000e00.000000000000e0
0.000000000000e01.103087512590e10.000000000000e0
0.000000000000e00.000000000000e06.266317314726e0
1.177628298432e1 0.000000000000e0 0.000000000000e00.000000000000e0 1.103087512590e1 0.000000000000e00.000000000000e0 0.000000000000e0 6.266317314726e0

Summary Information
Graphs by timestep


g2max
g2mesh
Animation
applet source:localremote

:

definition to be supplied

avoid_first_after_kick:

definition to be supplied

broyden_maxit:

definition to be supplied

cellvol:

definition to be supplied

cfmax:

definition to be supplied

DaC:

definition to be supplied

dDtol:

definition to be supplied

DEna:
Non local
dEtol:

definition to be supplied

Electric dipole:
A length-three vector describing the electric dipole of the system. Where there charge distribution of the system is q(r) , then mu=intddrq(r)r
DUext:
DUscf:
Ebs:

definition to be supplied

Ecorrec:
Energy correction?
Ef:

definition to be supplied

Eharris:
Total energy of the system, calculation using the non-self consistent Harris-Foulkes functional
EharrsK:

definition to be supplied

eigenenergies:

definition to be supplied

Eions:
Energy of the ions: Inter-local-pseudopotential repulsion
Ekin:
Kinetic energy of the ions
Ekinion:

definition to be supplied

Emad:
Madelung energy
Emeta:

definition to be supplied

Emm:

definition to be supplied

Ena:
Energy of the Neutral Atoms
Enl:
Energy due to the non-local contribution of the pseudopotentials.
etemp:

definition to be supplied

Etot:
Total energy of the system (Kohn-Sham functional)
EtotK:

definition to be supplied

Exc:
Exchange-Correlation Energy
Fermi energy:
All the electronic states below this energy are occupied, and all the energy levels above it, are empty.
E_KS:
Kohn-Sham total energy
W. Kohn and L. J. Sham. Phys. Rev. A, 140, (1965), 1133
P. Hohenberg and W. Kohn. Phys. Rev. B, 136, (1964), 864
E_KS_egg:
Kohn-Sham total energy with correction for 'eggbox' effect
The energy given by Eks - Eegg. It is the responsiblity of the user to supply the fourier coefficients for the eggbox effect. The coefficients must be supplied in the fdf file in an fdf block, see the user guide for details.
fixspin:

definition to be supplied

fmax:

definition to be supplied

Atomic forces:
Forces exerted on each atom.
An array of size 3 by (number of atoms), which describes the instantaneous forces acting upon each atom.
FreeE:
Free Energy of the system
FreeEK:

definition to be supplied

fres:

definition to be supplied

ftot:

definition to be supplied

g2max:

definition to be supplied

g2mesh:

definition to be supplied

Harris_tolerance:

definition to be supplied

I-e:

definition to be supplied

I-I:

definition to be supplied

kcutof:

definition to be supplied

kdispl:

definition to be supplied

kpoints:

definition to be supplied

kpt_band:

definition to be supplied

kscell:

definition to be supplied

latticeVector:

definition to be supplied

maxsav:

definition to be supplied

maxscf:

definition to be supplied

MemoryFactor:

definition to be supplied

mix:

definition to be supplied

negl:

definition to be supplied

NetCharge:

definition to be supplied

nkick:

definition to be supplied

nkpnt:

definition to be supplied

Number k-points:
Number of k-vectors used to sample the sample the lattice reciprocal space.
ns:

definition to be supplied

ntm:

definition to be supplied

occtol:

definition to be supplied

Molecular pressure:
The molecular pressure of the system; equal to the total pressure minus the virial.
System pressure:
The isotropic pressure of the system. Equal to the trace of the stress tensor.
pulfile:

definition to be supplied

ReqEnergyConv:

definition to be supplied

ReqHarrisConv:

definition to be supplied

SCFmethod:

definition to be supplied

shape:

definition to be supplied

slabel:

definition to be supplied

sname:

definition to be supplied

Stress tensor:
The stress tensor Τ of a system is a three by three matrix whose elements Τij represent the stress on the i plane in the j direction.
ts:

definition to be supplied

ucell:

definition to be supplied

Uscf:

definition to be supplied

usesavedm:

definition to be supplied

verbosity:

definition to be supplied

wmix:

definition to be supplied

wmixkick:

definition to be supplied