mirror of https://gitlab.com/QEF/q-e.git
20 lines
434 B
Plaintext
20 lines
434 B
Plaintext
&OSCDFT
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warm_up_niter=5,
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convergence_type='gradient',
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optimization_method='gradient descent',
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iteration_type=0,
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min_conv_thr=0.1,
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max_conv_thr=0.5,
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final_conv_thr=0.001,
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conv_thr_multiplier=0.9,
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print_occupation_matrix=.true.,
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print_occupation_eigenvectors=.true.,
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min_gamma_n=0.5,
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get_ground_state_first=.false.,
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debug_print=.true.,
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n_oscdft=2,
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/
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TARGET_OCCUPATION_NUMBER
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T 1 2(3d) 5 0.9758 0.0
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F 2 2(3d)
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