GENERAL INFO
| Title: | Sample calculation |
| Program: | Siesta v4.1-b4 |
| Author: | John Doe |
| Formula: | C2Mg2O6 |
| Calculation type: | Geometry optimization |
| Method(s): | DFT |
| Functional: |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| SystemName | MgCo3 R-3c test -- SZ, 100 R | |
| SystemLabel | constant_volume | |
| LongOutput | false | |
| NumberOfSpecies | 3 | |
| WriteDenChar | false | |
| WriteMullikenPop | 0 | |
| MatelNRTAB | 1024 | |
| MeshCutOff | 100 | Ry |
| NetCharge | 0 | e |
| MaxSCFIterations | 1000 | |
| MinSCFIterations | 0 | |
| DM.NumberPulay | 0 | |
| DM.NumberBroyden | 4 | |
| DM.MixSCF1 | true | |
| DM.PulayOnFile | false | |
| DM.MixingWeight | 0.1 | |
| 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 | 0.001 | 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.UseSaveDM | true | |
| NeglNonOverlapInt | false | |
| SolutionMethod | diagon | |
| ElectronicTemperature | 0.0019 | Ry |
| FixSpin | false | |
| TotalSpin | 0 | e * spin (1/2) |
| MD.UseSaveCG | false | |
| MD.NumCGSteps | 10 | |
| MD.Steps | 10 | |
| MD.MaxCGDispl | 0.2 | Bohr |
| MD.MaxDispl | 0.2 | Bohr |
| MD.MaxForceTol | 0.001556 | Ry / Bohr |
| MD.MaxStressTol | 0.000068 | Ry / Bohr³ |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 95.131 | ų |
Kpoint list
| 5 | -5 | 0 |
| 0 | -5 | 5 |
| 0 | 0 | 4 |
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| -0.2049588 | -0.4845330 | -3.1569056 | 0.01 |
| -0.1756789 | -0.4714419 | -2.9799105 | 0.01 |
| -0.1463991 | -0.4583509 | -2.8029155 | 0.01 |
| -0.1171193 | -0.4452598 | -2.6259204 | 0.01 |
| -0.0878395 | -0.4321688 | -2.4489254 | 0.01 |
| -0.0585596 | -0.4190777 | -2.2719303 | 0.01 |
| -0.0292798 | -0.4059866 | -2.0949352 | 0.01 |
| 0.0000000 | -0.3928956 | -1.9179402 | 0.01 |
| 0.0292798 | -0.3798045 | -1.7409451 | 0.01 |
| 0.0585596 | -0.3667135 | -1.5639501 | 0.01 |
| 0.0878395 | -0.3536224 | -1.3869550 | 0.01 |
| 0.1171193 | -0.3405314 | -1.2099600 | 0.01 |
| 0.1463991 | -0.3274403 | -1.0329649 | 0.01 |
| 0.1756789 | -0.3143492 | -0.8559698 | 0.01 |
| 0.2049588 | -0.3012582 | -0.6789748 | 0.01 |
| 0.2342386 | -0.2881671 | -0.5019797 | 0.01 |
| 0.2635184 | -0.2750761 | -0.3249847 | 0.01 |
| 0.2927982 | -0.2619850 | -0.1479896 | 0.01 |
| -0.2635184 | -0.5107151 | -3.5108957 | 0.01 |
| -0.2342386 | -0.4976241 | -3.3339006 | 0.01 |
| -0.2049588 | -0.3273748 | -2.3897295 | 0.02 |
| -0.1756789 | -0.3142837 | -2.2127344 | 0.02 |
| -0.1463991 | -0.3011926 | -2.0357394 | 0.02 |
| -0.1171193 | -0.2881016 | -1.8587443 | 0.02 |
| -0.0878395 | -0.2750105 | -1.6817493 | 0.02 |
| -0.0585596 | -0.2619195 | -1.5047542 | 0.02 |
| -0.0292798 | -0.2488284 | -1.3277592 | 0.02 |
| 0.0000000 | -0.2357374 | -1.1507641 | 0.02 |
| 0.0292798 | -0.2226463 | -0.9737690 | 0.02 |
| 0.0585596 | -0.2095552 | -0.7967740 | 0.02 |
| 0.0878395 | -0.1964642 | -0.6197789 | 0.02 |
| 0.1171193 | -0.1833731 | -0.4427839 | 0.02 |
| 0.1463991 | -0.1702821 | -0.2657888 | 0.02 |
| 0.1756789 | -0.1571910 | -0.0887938 | 0.02 |
| 0.2049588 | -0.1440999 | 0.0882013 | 0.02 |
| 0.2342386 | -0.1310089 | 0.2651964 | 0.02 |
| 0.2635184 | -0.1179178 | 0.4421914 | 0.02 |
| 0.2927982 | -0.1048268 | 0.6191865 | 0.01 |
| -0.2635184 | -0.3535569 | -2.7437196 | 0.02 |
| -0.2342386 | -0.3404658 | -2.5667246 | 0.02 |
| -0.2049588 | -0.1702165 | -1.6225534 | 0.02 |
| -0.1756789 | -0.1571255 | -1.4455584 | 0.02 |
| -0.1463991 | -0.1440344 | -1.2685633 | 0.02 |
| -0.1171193 | -0.1309434 | -1.0915683 | 0.02 |
| -0.0878395 | -0.1178523 | -0.9145732 | 0.02 |
| -0.0585596 | -0.1047612 | -0.7375782 | 0.02 |
| -0.0292798 | -0.0916702 | -0.5605831 | 0.02 |
| 0.0000000 | -0.0785791 | -0.3835880 | 0.02 |
| 0.0292798 | -0.0654881 | -0.2065930 | 0.02 |
| 0.0585596 | -0.0523970 | -0.0295979 | 0.02 |
| 0.0878395 | -0.0393059 | 0.1473971 | 0.02 |
| 0.1171193 | -0.0262149 | 0.3243922 | 0.02 |
| 0.1463991 | -0.0131238 | 0.5013872 | 0.02 |
| 0.1756789 | -0.0000328 | 0.6783823 | 0.02 |
| 0.2049588 | 0.0130583 | 0.8553774 | 0.02 |
| 0.2342386 | 0.0261494 | 1.0323724 | 0.02 |
| 0.2635184 | 0.0392404 | 1.2093675 | 0.02 |
| 0.2927982 | 0.0523315 | 1.3863625 | 0.01 |
| -0.2635184 | -0.1963986 | -1.9765436 | 0.02 |
| -0.2342386 | -0.1833076 | -1.7995485 | 0.02 |
| 0.2927982 | 0.2094897 | 2.1535386 | 0.01 |
| 0.2927982 | 0.3666479 | 2.9207147 | 0.01 |
Energies
| Ebs | -595.9291630 | eV |
| Ekin | 2242.0171356 | eV |
| Uscf | 949.8571937 | eV |
| Eldau | 0.0000000 | eV |
| Eso | 0.0000000 | eV |
| DUext | 0.0000000 | eV |
| Enegf | 0.0000000 | eV |
| Exc | -695.7648158 | eV |
| I-e | -3825.9709187 | eV |
| I-I | -1629.8203934 | eV |
| Ekinion | 0.0000000 | eV |
| Etot | -2959.6817986 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| -143.846413 | -166.829751 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 24 |
| Timing | |
|---|---|
| Start | 2023-01-19T14-11-06 |
| End | 2023-01-19T14-13-19 |
Report data
This HTML file
