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 -- SZ, 100 R -- variable cell at 100 Gpa | |
| SystemLabel | var_cell | |
| 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.NumCGSteps | 30 | |
| MD.Steps | 30 | |
| MD.MaxCGDispl | 0.2 | Bohr |
| MD.MaxDispl | 0.2 | Bohr |
| MD.MaxForceTol | 0.001556 | Ry / Bohr |
| MD.MaxStressTol | 0.000136 | Ry / Bohr³ |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 62.747 | ų |
Kpoint list
| -7 | 0 | 7 |
| 0 | -7 | 7 |
| 0 | 0 | 6 |
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| -0.2927982 | 0.2619850 | -2.4006675 | 0.00340136 |
| -0.2788555 | 0.2682188 | -2.2741026 | 0.00680272 |
| -0.2649127 | 0.2744527 | -2.1475377 | 0.00680272 |
| -0.2509699 | 0.2806865 | -2.0209728 | 0.00680272 |
| -0.2370271 | 0.2869204 | -1.8944079 | 0.00680272 |
| -0.2230844 | 0.2931542 | -1.7678430 | 0.00680272 |
| -0.2091416 | 0.2993880 | -1.6412781 | 0.00680272 |
| -0.1951988 | 0.3056219 | -1.5147132 | 0.00680272 |
| -0.1812560 | 0.3118557 | -1.3881484 | 0.00680272 |
| -0.1673133 | 0.3180895 | -1.2615835 | 0.00680272 |
| -0.1533705 | 0.3243234 | -1.1350186 | 0.00680272 |
| -0.1394277 | 0.3305572 | -1.0084537 | 0.00680272 |
| -0.1254850 | 0.3367910 | -0.8818888 | 0.00680272 |
| -0.1115422 | 0.3430249 | -0.7553239 | 0.00680272 |
| -0.0975994 | 0.3492587 | -0.6287590 | 0.00680272 |
| -0.0836566 | 0.3554926 | -0.5021941 | 0.00680272 |
| -0.0697139 | 0.3617264 | -0.3756292 | 0.00680272 |
| -0.0557711 | 0.3679602 | -0.2490643 | 0.00680272 |
| -0.0418283 | 0.3741941 | -0.1224994 | 0.00680272 |
| -0.0278856 | 0.3804279 | 0.0040654 | 0.00680272 |
| -0.0139428 | 0.3866618 | 0.1306303 | 0.00680272 |
| 0.0000000 | 0.3928956 | 0.2571952 | 0.00340136 |
| -0.2091416 | 0.1871321 | -1.5922784 | 0.00340136 |
| -0.1951988 | 0.1933660 | -1.4657135 | 0.00680272 |
| -0.1812560 | 0.1995998 | -1.3391486 | 0.00680272 |
| -0.1673133 | 0.2058337 | -1.2125837 | 0.00680272 |
| -0.1533705 | 0.2120675 | -1.0860188 | 0.00680272 |
| -0.1394277 | 0.2183013 | -0.9594539 | 0.00680272 |
| -0.1254850 | 0.2245352 | -0.8328890 | 0.00680272 |
| -0.1115422 | 0.2307690 | -0.7063241 | 0.00680272 |
| -0.0975994 | 0.2370028 | -0.5797592 | 0.00680272 |
| -0.0836566 | 0.2432367 | -0.4531943 | 0.00680272 |
| -0.0697139 | 0.2494705 | -0.3266294 | 0.00680272 |
| -0.0557711 | 0.2557044 | -0.2000646 | 0.00680272 |
| -0.0418283 | 0.2619382 | -0.0734997 | 0.00680272 |
| -0.0278856 | 0.2681720 | 0.0530652 | 0.00680272 |
| -0.0139428 | 0.2744059 | 0.1796301 | 0.00680272 |
| -0.0000000 | 0.2806397 | 0.3061950 | 0.00680272 |
| 0.0139428 | 0.2868736 | 0.4327599 | 0.00680272 |
| 0.0278856 | 0.2931074 | 0.5593248 | 0.00680272 |
| 0.0418283 | 0.2993412 | 0.6858897 | 0.00680272 |
| 0.0557711 | 0.3055751 | 0.8124546 | 0.00680272 |
| 0.0697139 | 0.3118089 | 0.9390194 | 0.00680272 |
| 0.0836566 | 0.3180427 | 1.0655843 | 0.00340136 |
| -0.1254850 | 0.1122793 | -0.7838892 | 0.00340136 |
| -0.1115422 | 0.1185131 | -0.6573243 | 0.00680272 |
| -0.0975994 | 0.1247470 | -0.5307594 | 0.00680272 |
| -0.0836566 | 0.1309808 | -0.4041946 | 0.00680272 |
| -0.0697139 | 0.1372146 | -0.2776297 | 0.00680272 |
| -0.0557711 | 0.1434485 | -0.1510648 | 0.00680272 |
| -0.0418283 | 0.1496823 | -0.0244999 | 0.00680272 |
| -0.0278856 | 0.1559162 | 0.1020650 | 0.00680272 |
| -0.0139428 | 0.1621500 | 0.2286299 | 0.00680272 |
| 0.0000000 | 0.1683838 | 0.3551948 | 0.00680272 |
| 0.0139428 | 0.1746177 | 0.4817597 | 0.00680272 |
| 0.0278856 | 0.1808515 | 0.6083246 | 0.00680272 |
| 0.0418283 | 0.1870853 | 0.7348894 | 0.00680272 |
| 0.0557711 | 0.1933192 | 0.8614543 | 0.00680272 |
| 0.0697139 | 0.1995530 | 0.9880192 | 0.00680272 |
| 0.0836566 | 0.2057868 | 1.1145841 | 0.00680272 |
| 0.0975994 | 0.2120207 | 1.2411490 | 0.00680272 |
| 0.1115422 | 0.2182545 | 1.3677139 | 0.00680272 |
| 0.1254850 | 0.2244884 | 1.4942788 | 0.00680272 |
| 0.1394277 | 0.2307222 | 1.6208437 | 0.00680272 |
| 0.1533705 | 0.2369560 | 1.7474086 | 0.00680272 |
| 0.1673133 | 0.2431899 | 1.8739735 | 0.00340136 |
| -0.0418283 | 0.0374264 | 0.0244999 | 0.00340136 |
| -0.0278856 | 0.0436603 | 0.1510648 | 0.00680272 |
| -0.0139428 | 0.0498941 | 0.2776297 | 0.00680272 |
| -0.0000000 | 0.0561279 | 0.4041946 | 0.00680272 |
| 0.0139428 | 0.0623618 | 0.5307594 | 0.00680272 |
| 0.0278856 | 0.0685956 | 0.6573243 | 0.00680272 |
| 0.0418283 | 0.0748294 | 0.7838892 | 0.00680272 |
| 0.0557711 | 0.0810633 | 0.9104541 | 0.00680272 |
| 0.0697139 | 0.0872971 | 1.0370190 | 0.00680272 |
| 0.0836566 | 0.0935310 | 1.1635839 | 0.00680272 |
| 0.0975994 | 0.0997648 | 1.2901488 | 0.00680272 |
| 0.1115422 | 0.1059986 | 1.4167137 | 0.00680272 |
| 0.1254850 | 0.1122325 | 1.5432786 | 0.00680272 |
| 0.1394277 | 0.1184663 | 1.6698435 | 0.00680272 |
| 0.1533705 | 0.1247002 | 1.7964084 | 0.00680272 |
| 0.1673133 | 0.1309340 | 1.9229732 | 0.00680272 |
| 0.1812560 | 0.1371678 | 2.0495381 | 0.00680272 |
| 0.1951988 | 0.1434017 | 2.1761030 | 0.00680272 |
| 0.2091416 | 0.1496355 | 2.3026679 | 0.00680272 |
| 0.2230844 | 0.1558693 | 2.4292328 | 0.00680272 |
| 0.2370271 | 0.1621032 | 2.5557977 | 0.00680272 |
| 0.2509699 | 0.1683370 | 2.6823626 | 0.00340136 |
| 0.0418283 | -0.0374264 | 0.8328890 | 0.00340136 |
| 0.0557711 | -0.0311926 | 0.9594539 | 0.00680272 |
| 0.0697139 | -0.0249588 | 1.0860188 | 0.00680272 |
| 0.0836566 | -0.0187249 | 1.2125837 | 0.00680272 |
| 0.0975994 | -0.0124911 | 1.3391486 | 0.00680272 |
| 0.1115422 | -0.0062572 | 1.4657135 | 0.00680272 |
| 0.1254850 | -0.0000234 | 1.5922784 | 0.00680272 |
| 0.1394277 | 0.0062104 | 1.7188432 | 0.00680272 |
| 0.1533705 | 0.0124443 | 1.8454081 | 0.00680272 |
| 0.1673133 | 0.0186781 | 1.9719730 | 0.00680272 |
| 0.1812560 | 0.0249120 | 2.0985379 | 0.00680272 |
| 0.1951988 | 0.0311458 | 2.2251028 | 0.00680272 |
| 0.2091416 | 0.0373796 | 2.3516677 | 0.00680272 |
| 0.2230844 | 0.0436135 | 2.4782326 | 0.00680272 |
| 0.2370271 | 0.0498473 | 2.6047975 | 0.00680272 |
| 0.2509699 | 0.0560811 | 2.7313624 | 0.00680272 |
| 0.2649127 | 0.0623150 | 2.8579272 | 0.00680272 |
| 0.2788555 | 0.0685488 | 2.9844921 | 0.00680272 |
| 0.2927982 | 0.0747826 | 3.1110570 | 0.00680272 |
| 0.3067410 | 0.0810165 | 3.2376219 | 0.00680272 |
| 0.3206838 | 0.0872503 | 3.3641868 | 0.00680272 |
| 0.3346266 | 0.0934842 | 3.4907517 | 0.00340136 |
| 0.1254850 | -0.1122793 | 1.6412781 | 0.00340136 |
| 0.1394277 | -0.1060454 | 1.7678430 | 0.00680272 |
| 0.1533705 | -0.0998116 | 1.8944079 | 0.00680272 |
| 0.1673133 | -0.0935778 | 2.0209728 | 0.00680272 |
| 0.1812560 | -0.0873439 | 2.1475377 | 0.00680272 |
| 0.1951988 | -0.0811101 | 2.2741026 | 0.00680272 |
| 0.2091416 | -0.0748763 | 2.4006675 | 0.00680272 |
| 0.2230844 | -0.0686424 | 2.5272324 | 0.00680272 |
| 0.2370271 | -0.0624086 | 2.6537972 | 0.00680272 |
| 0.2509699 | -0.0561748 | 2.7803621 | 0.00680272 |
| 0.2649127 | -0.0499409 | 2.9069270 | 0.00680272 |
| 0.2788555 | -0.0437071 | 3.0334919 | 0.00680272 |
| 0.2927982 | -0.0374732 | 3.1600568 | 0.00680272 |
| 0.3067410 | -0.0312394 | 3.2866217 | 0.00680272 |
| 0.3206838 | -0.0250056 | 3.4131866 | 0.00680272 |
| 0.3346266 | -0.0187717 | 3.5397515 | 0.00680272 |
| 0.3485693 | -0.0125379 | 3.6663164 | 0.00680272 |
| 0.3625121 | -0.0063040 | 3.7928812 | 0.00680272 |
| 0.3764549 | -0.0000702 | 3.9194461 | 0.00680272 |
| 0.3903976 | 0.0061636 | 4.0460110 | 0.00680272 |
| 0.4043404 | 0.0123975 | 4.1725759 | 0.00680272 |
| 0.4182832 | 0.0186313 | 4.2991408 | 0.00340136 |
| 0.2091416 | -0.1871321 | 2.4496672 | 0.00340136 |
| 0.2230844 | -0.1808983 | 2.5762321 | 0.00680272 |
| 0.2370271 | -0.1746645 | 2.7027970 | 0.00680272 |
| 0.2509699 | -0.1684306 | 2.8293619 | 0.00680272 |
| 0.2649127 | -0.1621968 | 2.9559268 | 0.00680272 |
| 0.2788555 | -0.1559630 | 3.0824917 | 0.00680272 |
| 0.2927982 | -0.1497291 | 3.2090566 | 0.00680272 |
| 0.3067410 | -0.1434953 | 3.3356215 | 0.00680272 |
| 0.3206838 | -0.1372614 | 3.4621864 | 0.00680272 |
| 0.3346266 | -0.1310276 | 3.5887512 | 0.00680272 |
| 0.3485693 | -0.1247938 | 3.7153161 | 0.00680272 |
| 0.3625121 | -0.1185599 | 3.8418810 | 0.00680272 |
| 0.3764549 | -0.1123261 | 3.9684459 | 0.00680272 |
| 0.3903976 | -0.1060923 | 4.0950108 | 0.00680272 |
| 0.4043404 | -0.0998584 | 4.2215757 | 0.00680272 |
| 0.4182832 | -0.0936246 | 4.3481406 | 0.00680272 |
| 0.4322260 | -0.0873907 | 4.4747055 | 0.00680272 |
| 0.4461687 | -0.0811569 | 4.6012704 | 0.00680272 |
| 0.4601115 | -0.0749231 | 4.7278353 | 0.00680272 |
| 0.4740543 | -0.0686892 | 4.8544002 | 0.00680272 |
| 0.4879970 | -0.0624554 | 4.9809650 | 0.00680272 |
| 0.5019398 | -0.0562216 | 5.1075299 | 0.00340136 |
Energies
| Ebs | -676.1407362 | eV |
| Ekin | 2332.1426910 | eV |
| Uscf | 712.0482702 | eV |
| Eldau | 0.0000000 | eV |
| Eso | 0.0000000 | eV |
| DUext | 0.0000000 | eV |
| Enegf | 0.0000000 | eV |
| Exc | -717.4858058 | eV |
| I-e | -3492.0795172 | eV |
| I-I | -1790.4173451 | eV |
| Ekinion | 0.0000000 | eV |
| Etot | -2955.7917069 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| 1000.180317 | 999.454825 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 24 |
| Timing | |
|---|---|
| Start | 2023-01-19T14-29-15 |
| End | 2023-01-19T14-32-20 |
Report data
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