GENERAL INFO

Title: Sample calculation
Program: Siesta v4.1-b4
Author: John Doe
Formula: C2Mg2O6
Calculation type: Single point
Method(s): DFT
Functional:

SETTINGS

Parameter Value Units
SystemName MgCo3 R-3c test -- SZ, 100 Ry -- Forces
SystemLabel mgc-force
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 0.0001 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.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
5.67783 0 0
3.786009 4.231299 0
3.786009 1.692731 3.877957

MOLECULAR INFO

Cell Volume: 93.166 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 -581.7134102 eV
Ekin 2329.4833867 eV
Uscf 1064.5736894 eV
Eldau 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Enegf 0.0000000 eV
Exc -723.7350130 eV
I-e -4099.7747639 eV
I-I -1537.6607441 eV
Ekinion 0.0000000 eV
Etot -2967.1134448 eV

Pressure (static)

Molecule Solid Units
169.327922 -264.683421 kbar

Timing

Environment
Mode Parallel
Number of nodes 12
Timing
Start 2023-01-19T14-13-04
End 2023-01-19T14-13-26

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