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nitrogenMolecule_03_k.mpirun=10.output
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nitrogenMolecule_03_k.mpirun=10.output
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number of atoms: 2
number of atoms types: 1
-----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
v1 : 8.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
v2 : 0.000000000000000000e+00 8.000000000000000000e+01 0.000000000000000000e+00
v3 : 0.000000000000000000e+00 0.000000000000000000e+00 8.000000000000000000e+01
-----------------------------------------------------------------------------------------
------------Cartesian coordinates of atoms (origin at center of domain)------------------
AtomId 0: -1.199999999999999956e+00 0.000000000000000000e+00 0.000000000000000000e+00
AtomId 1: 1.199999999999999956e+00 0.000000000000000000e+00 0.000000000000000000e+00
-----------------------------------------------------------------------------------------
Finite element mesh information
-------------------------------------------------
number of elements: 960
number of degrees of freedom: 31257
-------------------------------------------------
Setting initial guess for wavefunctions....
=============================================================================================================================
number of electrons: 10
number of eigen values: 12
=============================================================================================================================
Reading initial guess for electron-density.....
Pseudopotential initalization....
Starting SCF iterations....
SCF iterations converged to the specified tolerance after: 13 iterations.
Energy computations (Hartree)
-------------------
Total energy: -19.835430