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|
| Number of atoms : 8
| Number of spin channels : 1
The structure contains 8 atoms, and a total of 336.000 electrons.
Input geometry:
| Unit cell:
| 11.48355900 0.00000000 0.00000000
| 0.00000000 4.15690221 0.00000000
| 0.00000000 0.00000000 4.40644566
| Atomic structure:
| Atom x [A] y [A] z [A]
| 1: Species Se 9.84094794 3.11767666 0.11530178
| 2: Species Se 1.64261106 1.03922555 4.29114388
| 3: Species Se 7.38439056 1.03922555 2.31852460
| 4: Species Se 4.09916844 3.11767666 2.08792105
| 5: Species Sn 1.35599571 3.11767666 1.74968870
| 6: Species Sn 10.12756329 1.03922555 2.65675696
| 7: Species Sn 4.38578379 1.03922555 3.95291153
| 8: Species Sn 7.09777521 3.11767666 0.45353413
Structure-dependent array size parameters:
| Maximum number of distinct radial functions : 27
| Maximum number of basis functions : 308
| Number of Kohn-Sham states (occupied + empty): 212
Begin self-consistency loop: Initialization.
Date : 20230423, Time : 191232.646
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191243.558
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191249.036
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191255.069
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191301.150
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191306.184
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191311.720
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191317.774
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191323.193
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191329.216
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191334.769
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191340.335
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191345.351
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | . | CPU time | Clock time
Calculation of numerical stress completed
+-------------------------------------------------------------------+
| Numerical stress tensor |
| Cartesian components [eV/A**3] |
+-------------------------------------------------------------------+
| x y z |
| |
| x 0.00244726 -0.00000007 -0.00000026 |
| y -0.00000007 0.00267442 0.00000005 |
| z -0.00000026 0.00000005 0.00258710 |
| |
| Pressure: -0.00256959 [eV/A**3] |
| |
+-------------------------------------------------------------------+
Calculation of original geometry
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20230423, Time : 191351.379
------------------------------------------------------------
Energy and forces in a compact form:
| Total energy uncorrected : -0.947172324448842E+06 eV
| Total energy corrected : -0.947172324448842E+06 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.947172324448842E+06 eV
------------------------------------------------------------
Have a nice day.
------------------------------------------------------------
|
