Lattice Direction Pseudo: 1L
Atom....................: ga
Atom Number.............: 34
Convergence Mode........: midpoint
===========================
Eperf: -1823.367805
KE: 25 eV, run number 1
direction:  [-1  4  1]
velocity vectors:  [[0.02662848 0.07686992 0.01735301]]
AIMD run submitted
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CGM run submitted
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Final energy: -1823.36689246 eV
Efin - Eperf = -1823.36689246 eV - -1823.367805 eV = .00091254 eV
KE separation: 25 - 25 = 0 eV
New loop started, trying: 33 eV
KE: 33 eV, run number 2
direction:  [-1  4  1]
velocity vectors:  [[0.03059379 0.08831682 0.0199371 ]]
AIMD run submitted
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CGM run submitted
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CGM run complete
Final energy: -1823.36685564 eV
Efin - Eperf = -1823.36685564 eV - -1823.367805 eV = .00094936 eV
KE separation: 25 - 33 = -8 eV
New loop started, trying: 41 eV
KE: 41 eV, run number 3
direction:  [-1  4  1]
velocity vectors:  [[0.03410109 0.09844153 0.0222227 ]]
AIMD run submitted
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CGM run submitted
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CGM run complete
Final energy: -1811.86951470 eV
Efin - Eperf = -1811.86951470 eV - -1823.367805 eV = 11.49829030 eV
KE separation: 41 - 33 = 8 eV
New loop started, trying: 37 eV
KE: 37 eV, run number 4
direction:  [-1  4  1]
velocity vectors:  [[0.03239494 0.0935163  0.02111085]]
AIMD run submitted
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CGM run submitted
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Final energy: -1811.82968554 eV
Efin - Eperf = -1811.82968554 eV - -1823.367805 eV = 11.53811946 eV
KE separation: 37 - 33 = 4 eV
New loop started, trying: 35 eV
KE: 35 eV, run number 5
direction:  [-1  4  1]
velocity vectors:  [[0.03150724 0.09095372 0.02053236]]
AIMD run submitted
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CGM run submitted
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CGM run complete
Final energy: -1811.86830739 eV
Efin - Eperf = -1811.86830739 eV - -1823.367805 eV = 11.49949761 eV
KE separation: 35 - 33 = 2 eV
New loop started, trying: 34 eV
KE: 34 eV, run number 6
direction:  [-1  4  1]
velocity vectors:  [[0.03105388 0.08964496 0.02023692]]
AIMD run submitted
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CGM run submitted
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CGM run complete
Final energy: -1811.86781069 eV
Efin - Eperf = -1811.86781069 eV - -1823.367805 eV = 11.49999431 eV
KE separation: 34 - 33 = 1 eV
Loop complete, TDE found: 34 eV
