Title: | /EMACs/spin-polarized mo2_co |
Browse item: | https://os170.hpc.ku.dk:443/browse/handle/100/139 |
Program: | Siesta 5.0.0-alpha-73-ga645added |
Author: | Bro-Jørgensen, William |
Formula: | C34H20Au222CoMo2N10O4S2 |
Calculation type: | Geometry optimization |
Method(s): | DFT |
Functional: | GGA PBE |
Parameter | Value | Units |
---|---|---|
SystemName | ||
SystemLabel | siesta | |
LongOutput | false | |
NumberOfSpecies | 8 | |
WriteDenChar | false | |
WriteMullikenPop | 0 | |
MatelNRTAB | 1024 | |
MeshCutOff | 600 | Ry |
NetCharge | 0 | e |
MaxSCFIterations | 1000 | |
MinSCFIterations | 0 | |
DM.NumberPulay | 0 | |
DM.NumberBroyden | 0 | |
DM.MixSCF1 | true | |
DM.PulayOnFile | false | |
DM.MixingWeight | 0.25 | |
DM.OccupancyTolerance | 0 | |
DM.NumberKick | 0 | |
DM.KickMixingWeight | 0.5 | |
SCF.Harris.Converge | false | |
SCF.Harris.Tolerance | 0.0001 | eV |
SCF.DM.Converge | true | |
SCF.DM.Tolerance | 0.00001 | e * ų |
SCF.EDM.Converge | false | |
SCF.EDM.Tolerance | 0.001 | e * eV * ų |
SCF.H.Converge | true | |
SCF.H.Tolerance | 0.001 | eV |
SCF.FreeE.Converge | false | |
SCF.FreeE.Tolerance | 0.0001 | eV |
DM.InitSpinAF | false | |
DM.UseSaveDM | true | |
NeglNonOverlapInt | false | |
SolutionMethod | diagon | |
ElectronicTemperature | 0.0019 | Ry |
FixSpin | false | |
TotalSpin | 0 | e * spin (1/2) |
MD.UseSaveCG | true | |
MD.NumCGSteps | 3 | |
MD.Steps | 3 | |
MD.MaxCGDispl | 0.2 | Bohr |
MD.MaxDispl | 0.2 | Bohr |
MD.MaxForceTol | 0.000039 | Ry / Bohr |
MD.BulkModulus | 0.006798 | Ry / Bohr³ |
Cell Volume: | 9023.855 | ų |
Coordinates | |||
---|---|---|---|
x | y | z | Weight |
0.0000000 | 0.0000000 | 0.0000000 | 1 |
Functional | Authors | Weight (Ex) | Weight (Ec) |
---|---|---|---|
GGA | PBE | 1 | 1 |
Ebs | -20115.9891646 | eV |
Ekin | 153543.6917159 | eV |
Uscf | 1641950.3994533 | eV |
Edftu | 0.0000000 | eV |
Eso | 0.0000000 | eV |
DUext | 0.0000000 | eV |
Ex | -153162.3675012 | eV |
Ec | -9440.4824147 | eV |
Exc | -162602.8499159 | eV |
I-e | -3401312.6505061 | eV |
EbV | 0.0000000 | eV |
I-I | 1438717.3654967 | eV |
Ekinion | 0.0000000 | eV |
E_D3 | 0.0000000 | eV |
Etot | -329704.0437561 | eV |
Molecule | Solid | Units |
---|---|---|
39.773716 | 58.504986 | kbar |
Environment | |
---|---|
Mode | Serial |
Number of nodes | 1 |
Timing | |
---|---|
Start | 2023-04-24T06-54-10 |
End | 2023-04-24T19-30-07 |