mirror of https://github.com/phonopy/phonopy.git
204 lines
6.4 KiB
Plaintext
204 lines
6.4 KiB
Plaintext
#########################################################################################
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#
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#Species-independent part of control.in-file
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# NaCl T1_590 ZPE phonons
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#########################################################################################
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#
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# Physical model
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#
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xc pbe
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spin none
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relativistic atomic_zora scalar 1e-9
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charge 0.
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k_grid 2 2 2
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#
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# SCF convergence
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#
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occupation_type gaussian 0.01
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mixer pulay
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n_max_pulay 10
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#JM# charge_mix_param 0.2
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#JM# spin_mix_param 0.2
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sc_accuracy_rho 1E-5
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sc_accuracy_eev 1E-2 #JM# sc_accuracy_eev 1E-3
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sc_accuracy_etot 1E-6
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sc_accuracy_forces 1E-4
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sc_iter_limit 100
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#
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# Eigenvalue solution
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#
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KS_method scalapack_fast #JM# KS_method scalapack
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empty_states 3
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basis_threshold 1.e-4
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#
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# Relaxation
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#
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# relax_geometry bfgs 1.d-2
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#
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# phonon calculation
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#
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phonon supercell 2 2 2
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phonon displacement 0.01
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phonon frequency_units cm^-1
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phonon hessian phono-perl TDI
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phonon band 0 0 0 0.00 0.25 0.25 100 Gamma Delta
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phonon band 0.00 0.25 0.25 0 0.5 0.5 100 Delta X
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phonon band 0 0.5 0.5 0.25 0.50 0.75 100 X W
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phonon band 0.25 0.50 0.75 0.375 0.375 0.75 100 W K
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phonon band 0.375 0.375 0.75 0 0 0 100 K Gamma
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phonon band 0 0 0 0.25 0.25 0.25 100 Gamma Lambda
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phonon band 0.25 0.25 0.25 0.5 0.5 0.5 100 Lambda L
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phonon dos 0 800 800 1 20
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phonon free_energy 0 800 801 20
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phonon animation 0 0 0 4 5 20 0 0 0 mode1.arc mode1.ascii mode1.xyz mode1.xyz_jmol
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phonon animation 0.5 0.5 0 4 5 20 0 0 0 mode2.arc mode2.ascii mode2.xyz mode2.xyz_jmol
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################################################################################
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#
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# FHI-aims code project
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# VB, Fritz-Haber Institut, 2007
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#
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# Suggested "coarse" defaults for Na atom (to be pasted into control.in file)
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# Be sure to double-check any results obtained with these settings for post-processing,
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# e.g., with the "aims_standard" defaults and larger basis sets.
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#
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################################################################################
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species Na
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# global species definitions
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nucleus 11
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mass 22.98976928
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#
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l_hartree 4
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#
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cut_pot 4.0 2.0 1.0
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basis_dep_cutoff 1e-4
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#
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radial_base 40 7.0
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radial_multiplier 2
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angular_grids specified
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division 0.5925 110
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division 0.7843 194
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division 1.0201 302
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division 1.1879 434
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division 1.3799 590
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# division 1.4503 770
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# division 7.0005 974
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# outer_grid 974
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outer_grid 590
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################################################################################
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#
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# Definition of "minimal" basis
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#
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################################################################################
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# valence basis states
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valence 3 s 1.
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valence 2 p 6.
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# ion occupancy
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ion_occ 2 s 2.
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ion_occ 2 p 6.
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################################################################################
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#
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# Suggested additional basis functions. For production calculations,
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# uncomment them one after another (the most important basis functions are
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# listed first).
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#
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# Constructed for dimers: 2.0 A, 2.5 A, 3.0 A, 3.75 A, 4.5 A
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#
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################################################################################
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# "First tier" - improvements: -60.09 meV to -10.02 meV
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hydro 2 p 1.2
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hydro 3 s 1.8
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hydro 3 d 3.8
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# "Second tier" - improvements: -2.94 meV to -1.27 meV
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# hydro 4 p 3.1
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# hydro 3 s 10
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# hydro 4 f 6.2
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# hydro 4 d 1.3
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# "Third tier" - improvements: -0.83 meV to -0.07 meV
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# hydro 3 d 7.8
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# hydro 3 p 2.3
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# hydro 5 g 9.6
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# hydro 4 p 0.85
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# hydro 5 f 1.8
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# hydro 2 s 0.6
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# Further basis functions that fell out of the optimization - noise level...
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# hydro 5 g 0.1
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# hydro 4 d 3.4
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# hydro 4 s 0.1
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################################################################################
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#
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# FHI-aims code project
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# VB, Fritz-Haber Institut, 2007
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#
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# Suggested "coarse" defaults for Cl atom (to be pasted into control.in file)
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# Be sure to double-check any results obtained with these settings for post-processing,
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# e.g., with the "aims_standard" defaults and larger basis sets.
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#
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################################################################################
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species Cl
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# global species definitions
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nucleus 17
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mass 35.453
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#
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l_hartree 4
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#
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cut_pot 4.0 2.0 1.0
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basis_dep_cutoff 1e-4
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#
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radial_base 45 7.0
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radial_multiplier 2
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angular_grids specified
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division 0.4412 110
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division 0.5489 194
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division 0.6734 302
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division 0.7794 434
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division 0.9402 590
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# division 1.0779 770
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# division 1.1792 974
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# outer_grid 974
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outer_grid 590
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################################################################################
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#
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# Definition of "minimal" basis
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#
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################################################################################
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# valence basis states
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valence 3 s 2.
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valence 3 p 5.
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# ion occupancy
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ion_occ 3 s 1.
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ion_occ 3 p 4.
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################################################################################
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#
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# Suggested additional basis functions. For production calculations,
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# uncomment them one after another (the most important basis functions are
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# listed first).
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#
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# Constructed for dimers: 1.65 A, 2.0 A, 2.5 A, 3.25 A, 4.0 A
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#
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################################################################################
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# "First tier" - improvements: -429.57 meV to -15.03 meV
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ionic 3 d auto
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hydro 2 p 1.9
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hydro 4 f 7.4
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ionic 3 s auto
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hydro 5 g 10.4
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# "Second tier" - improvements: -7.84 meV to -0.48 meV
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# hydro 3 d 3.3
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# hydro 5 f 9.8
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# hydro 1 s 0.75
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# hydro 5 g 11.2
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# hydro 4 p 10.4
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# "Third tier" - improvements: -1.00 meV to -0.12 meV
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# hydro 4 d 12.8
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# hydro 4 f 4.6
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# hydro 4 d 10.8
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# hydro 2 s 1.8
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# hydro 3 p 3
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# Further functions that fell out - improvements: -0.10 meV and below
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# hydro 5 f 14.4
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# hydro 4 s 12.8
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# hydro 3 d 11.6
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# hydro 4 s 4.1
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