mirror of https://github.com/abinit/abinit.git
95 lines
3.2 KiB
Plaintext
95 lines
3.2 KiB
Plaintext
******************************************************************************
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* *
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* ABINIT tutorial: nonlinear response, Berry phase *
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* & finite electric fields *
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* *
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******************************************************************************
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1) Parameters used in all calculations
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--------------------------------------
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system AlAs
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code ABINITv4.4.4
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acell theoretical lattice constant computed for the
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same k-point grid as the corresponding response
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properties
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ixc 3
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ecut 5
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ecutsm 0.5
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dilatmx 1.05
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nbdbuf 0
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nshiftk 4
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nband 4 (number of occupied bands)
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pseudopotentials 13al.pspnc
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33as.pspnc
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2) Structural optimizations
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---------------------------
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===================================
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ngkpt acell
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-----------------------------------
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6 6 6 10.6395177524329601
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8 8 8 10.6396307919372131
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10 10 10 10.6396442853730768
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12 12 12 10.6397077264277993
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14 14 14 10.6396719133078097
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16 16 16 10.6396728602652111
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===================================
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3) Density functional perturbation theory calculations
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------------------------------------------------------
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3A) NGKPT 6 6 6
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---------------
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Born effective charge of Al: Z* = 2.105999E+00
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Nonlinear optical susceptibility (pm/V): d = 32.772254
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d chi / d tau (Bohr^-1) of Al = -0.099889084
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w_TO (cm^-1) = 3.602635E+02
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w_LO (cm^-1) = 3.931598E+02
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Electronic dielectric tensor = 9.94846084
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Relaxed ion dielectric tensor = 11.84823634
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Proper piezoelectric constants(clamped ion)(Unit:c/m^2) = -0.69401363
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Proper piezoelectric constants(relaxed ion)(Unit:c/m^2) = -0.04228777
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Electronic EO constant (pm/V): -1.324507791
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Ionic EO constant (pm/V): 0.533097548
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Total EO constant (pm/V): -0.791410242
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Faust-Henry coefficient: C = -0.4024874
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Raman polarizability (A^2):
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ato = -8.4222112
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alo = -12.418168
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Finite difference calculation: d chi / d tau (Bohr^-1) of Al = -0.1066171
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4) Ground-state Berry phase calculations
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----------------------------------------
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Finite differences of the polarization w.r.t. atomic displacements
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Born effective charge of Al: Z* = 2.1273874
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Finite difference calculation of the ddk
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Born effective charge of Al: Z* = 2.1273577300
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Proper piezoelectric constants(clamped ion)(Unit:c/m^2) = -0.69084784
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Proper piezoelectric constants(relaxed ion)(Unit:c/m^2) = -0.03251216
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Finite differences of the polarization w.r.t. strain
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Proper piezoelectric constants(clamped ion)(Unit:c/m^2) = -0.6909505
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Proper piezoelectric constants(relaxed ion)(Unit:c/m^2) = -0.0326305
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5) Finite electric field calculations
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-------------------------------------
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Electronic dielectric constant: 8.72523139872855
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Nonlinear optical susceptibility (pm/V): d = 29.7685679334192
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Born effective charge of Al: 2.12729059075091
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d chi / d tau (Bohr^-1) of Al = -0.0616968881813368
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Static dielectric constant: 10.665771361062
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Proper piezoelectric constants(clamped ion)(Unit:c/m^2) = -0.690881351221756
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Proper piezoelectric constants(relaxed ion)(Unit:c/m^2) = -0.0325937630208201
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