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hcpMgPrim_01_r.mpirun=8.output
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hcpMgPrim_01_r.mpirun=8.output
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number of atoms: 2
number of atoms types: 1
Z:12
=============================================================================================================================
number of electrons: 20
number of eigen values: 27
=============================================================================================================================
-----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
v1 : 5.882191053999999752e+00 0.000000000000000000e+00 0.000000000000000000e+00
v2 : -2.941095526999999876e+00 5.094126882677563195e+00 0.000000000000000000e+00
v3 : 0.000000000000000000e+00 0.000000000000000000e+00 9.585777736000000715e+00
-----------------------------------------------------------------------------------------
-----Fractional coordinates of atoms------
AtomId 0: 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
AtomId 1: 6.666666666666666297e-01 3.333333333333333148e-01 5.000000000000000000e-01
-----------------------------------------------------------------------------------------
Number Image Charges 2661
Finite element mesh information
-------------------------------------------------
number of elements: 976
number of degrees of freedom: 10699
-------------------------------------------------
Setting initial guess for wavefunctions....
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: -108.69851859
Absolute values of ion forces (Hartree/Bohr)
--------------------------------------------------------------------------------------------
AtomId 0: 0.000019,0.000014,0.039547
AtomId 1: 0.005119,0.002953,0.039550
--------------------------------------------------------------------------------------------