mirror of https://gitlab.com/QEF/q-e.git
2482 lines
112 KiB
Plaintext
2482 lines
112 KiB
Plaintext
MPI PARALLEL VERSION PROGRAM GWL: Version 0.91
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Number of procs: 2
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PROGRAM GWL: Version 0.91
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Number of intervals: 97
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Number of intervals for fit: 120
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Maximum imaginary time: 9.8
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Print whole Sigma: F
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Maximum state considered: 32
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Prefix:si
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Rows together in FFT: 50
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Accurate treatment of conduction states
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Uses contractions on single states
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Uses no fft grid for time/space integrations
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Time grid : 3
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Frequency grid : 5
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Max frequency : 20.
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Consider states from: 1 to 32
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Maximum number of iterations in minpack: 20000
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Number of cycles over minpack: 1
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Uses LDA Hartree : T
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Uses LDA Exchange : T
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Uses SYMMETRIZED DIELECTRIC MATRIX
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Head of dielectric matrix from file
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Treatment of W divergence: 0
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Wings of dielectric matrix from file
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Offset fit : 2
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Read vcprim terms from file
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Calculates the polarization directly from the overlaps
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Polarization Calculated through Lanczos scheme
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Self-energy Calculated through Lanczos scheme
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Convolution done analytically
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Block length fequency 100
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Block length states 5
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Block length valence states 16
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Block length fequency lc 1
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Reduced disk I/O
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Uses double grid, subdivisions: 10 till : 1
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t vectors from Wannier products
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Use truncated Extended interaction
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Calculate Self-energy through FT
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Spin multiplicity: 1
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Partiallly occpuied states: F
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min -127 0 1 128
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max 0 0 128 128
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min pola 0
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max pola 63
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min state 1
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max state 16
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min state range 1
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max state range 16
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DB1 97
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DB2
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DB3
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N: 127 127
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Omega: 20. 20.
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freq: -127 -20. -20.
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weight: -127 0.20618556701030927 0.20618556701030927
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freq: -126 -19.79381443298969 -19.79381443298969
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freq: -124 -19.38144329896907 -19.38144329896907
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freq: -123 -19.175257731958762 -19.175257731958762
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freq: -122 -18.969072164948454 -18.969072164948454
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freq: 84 11.1340206185567 11.1340206185567
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freq: 93 12.989690721649485 12.989690721649485
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freq: 99 14.22680412371134 14.22680412371134
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weight: 99 0.20618556701030927 0.20618556701030927
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freq: 100 14.432989690721648 14.432989690721648
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weight: 100 0.20618556701030927 0.20618556701030927
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freq: 101 14.639175257731958 14.639175257731958
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weight: 101 0.20618556701030927 0.20618556701030927
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freq: 102 14.845360824742267 14.845360824742267
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weight: 102 0.20618556701030927 0.20618556701030927
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freq: 103 15.051546391752577 15.051546391752577
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freq: 104 15.257731958762886 15.257731958762886
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freq: 105 15.463917525773194 15.463917525773194
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freq: 106 15.670103092783505 15.670103092783505
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freq: 107 15.876288659793813 15.876288659793813
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weight: 107 0.20618556701030927 0.20618556701030927
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freq: 108 16.082474226804123 16.082474226804123
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weight: 111 0.20618556701030927 0.20618556701030927
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freq: 112 16.90721649484536 16.90721649484536
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weight: 112 0.20618556701030927 0.20618556701030927
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freq: 113 17.11340206185567 17.11340206185567
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weight: 113 0.20618556701030927 0.20618556701030927
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freq: 114 17.31958762886598 17.31958762886598
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weight: 114 0.20618556701030927 0.20618556701030927
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freq: 115 17.525773195876287 17.525773195876287
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weight: 115 0.20618556701030927 0.20618556701030927
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freq: 116 17.731958762886595 17.731958762886595
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weight: 116 0.20618556701030927 0.20618556701030927
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freq: 117 17.938144329896907 17.938144329896907
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weight: 117 0.20618556701030927 0.20618556701030927
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freq: 118 18.144329896907216 18.144329896907216
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weight: 118 0.20618556701030927 0.20618556701030927
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freq: 119 18.350515463917525 18.350515463917525
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weight: 119 0.20618556701030927 0.20618556701030927
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freq: 120 18.556701030927833 18.556701030927833
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weight: 120 0.20618556701030927 0.20618556701030927
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freq: 121 18.76288659793814 18.76288659793814
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weight: 121 0.20618556701030927 0.20618556701030927
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freq: 122 18.969072164948454 18.969072164948454
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weight: 122 0.20618556701030927 0.20618556701030927
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freq: 123 19.175257731958762 19.175257731958762
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weight: 123 0.20618556701030927 0.20618556701030927
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freq: 124 19.38144329896907 19.38144329896907
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weight: 124 0.20618556701030927 0.20618556701030927
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freq: 125 19.58762886597938 19.58762886597938
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weight: 125 0.20618556701030927 0.20618556701030927
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freq: 126 19.79381443298969 19.79381443298969
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weight: 126 0.20618556701030927 0.20618556701030927
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freq: 127 20. 20.
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weight: 127 0.20618556701030927 0.20618556701030927
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ENE H (0.2378210872411728,0.) (0.30771711468696594,0.) (0.30771711468696594,0.) (0.3077172636985779,0.) (0.3077172636985779,0.) (0.3077172636985779,0.) (0.3077174425125122,0.) (0.256617933511734,0.) (0.256617933511734,0.) (0.256617933511734,0.) (0.2566167414188385,0.) (0.2566167414188385,0.) (0.2566167414188385,0.) (0.3868509531021118,0.) (0.3868509531021118,0.) (0.3868509531021118,0.) (-0.012976822443306446,0.) (-0.012976822443306446,0.) (-0.012977002188563347,0.) (-0.012977002188563347,0.) (-0.012977002188563347,0.) (-0.0129774771630764,0.) (0.16253481805324554,0.) (0.16253481805324554,0.) (0.16253481805324554,0.) (0.36384832859039307,0.) (-0.18529018759727478,0.) (0.15331920981407166,0.) (0.15331922471523285,0.) (0.2774766683578491,0.) (0.27747663855552673,0.) (0.2774742841720581,0.)
|
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Routine calculate_compact_pola_lanczos
|
|
*******************************
|
|
RESTART FROM POINT 3
|
|
*******************************
|
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Routine: do_polarization_lanczos
|
|
Lanczos dimensions 247 20
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Lanczos elemets: 63 5.8230046930446 2.4282284694017644
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Lanczos elemets: 82 4.998267950747968 2.3198458493517355
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Lanczos elemets: 86 4.111485029912288 2.5873175351325166
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Lanczos elemets: 99 3.4296714553022283 2.0559268263436623
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Lanczos elemets: 100 3.204499152127966 2.019383194563158
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Lanczos elemets: 101 3.925941392449016 2.511356909303468
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Lanczos elemets: 102 5.625454391258003 2.767010459185747
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Lanczos elemets: 104 5.303727538822894 2.522432409524432
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Lanczos elemets: 106 5.559065361100581 2.4148324927482907
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Lanczos elemets: 109 4.49434152761155 2.28634794857772
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Lanczos elemets: 110 5.0150211197266 2.4141314720450007
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Lanczos elemets: 112 4.55593998638917 2.2797169687272874
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Lanczos elemets: 113 3.7870165692174664 2.0416061836167065
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Lanczos elemets: 114 3.9298048197946542 2.5768720395283604
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Lanczos elemets: 115 5.010454428831706 2.585855307397841
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Lanczos elemets: 116 5.108816551925566 2.747099818532039
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Lanczos elemets: 117 5.344519481787554 2.386956401538602
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Lanczos elemets: 118 4.580831611815157 2.5501713213760455
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Lanczos elemets: 121 4.201470939445444 2.176696855996302
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Lanczos elemets: 122 3.99162068723292 2.3015012808311557
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Lanczos elemets: 126 3.432909964604634 2.1228575852680134
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Lanczos elemets: 131 3.7541381718555566 2.484545768233507
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Lanczos elemets: 132 4.812169953088537 2.574751926556199
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Lanczos elemets: 137 5.10380659641685 2.7667035084159197
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Lanczos elemets: 138 3.884795612886322 2.044567508377776
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Lanczos elemets: 140 3.761578937589227 2.2127674941523634
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Lanczos elemets: 144 4.769796054615316 2.0157214247986905
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Lanczos elemets: 145 3.712218539047437 2.2535583959562464
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Lanczos elemets: 146 3.1463234369081308 2.015616946757743
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Lanczos elemets: 147 2.811944289045122 1.8191184427744935
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Lanczos elemets: 148 3.703360723894805 2.4839377577513377
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Lanczos elemets: 150 5.294437603658308 2.3743364373022526
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Lanczos elemets: 152 5.1632452828299655 2.552210795788847
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Lanczos elemets: 156 4.189215021828896 2.63988317071993
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Lanczos elemets: 183 2.72037502507283 1.8841046225693334
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Lanczos elemets: 185 3.586421859310651 2.435049367276351
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Lanczos elemets: 187 5.012969087250777 2.5009979310071353
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Lanczos elemets: 188 4.415792312231559 2.472607870968943
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Lanczos elemets: 191 3.7358640054687275 1.9733601468589228
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Lanczos elemets: 192 3.681183256390309 1.9905552917163112
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Lanczos elemets: 193 4.20586276204138 2.5483822867490726
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Lanczos elemets: 194 3.4273820731385936 1.8882014701315768
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Lanczos elemets: 196 2.8546225444506232 1.6354614136675218
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Lanczos elemets: 198 2.7269470475213797 1.7793500038528192
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Lanczos elemets: 200 4.524354523647629 2.030976966343398
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Lanczos elemets: 201 2.557712447345648 1.8800083064479902
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Lanczos elemets: 207 5.035083147260767 2.492755846469417
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Lanczos elemets: 211 4.033009944357246 2.619726178884166
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Lanczos elemets: 212 3.470962122553903 1.9836028268011514
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Lanczos elemets: 213 3.73223816751948 2.0475015699562005
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Lanczos elemets: 214 3.1574483439798096 1.9076222164412586
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Lanczos elemets: 215 3.319913577943359 1.9834371246294868
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Lanczos elemets: 216 3.0661100511038217 2.0243255433560936
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Lanczos elemets: 217 2.975257358642888 1.9449631782715353
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Lanczos elemets: 218 4.68230696737364 2.0852520771383913
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Lanczos elemets: 219 3.234852455140741 2.1711393606137053
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Lanczos elemets: 220 2.6694932888626655 1.903611051788077
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Lanczos elemets: 221 2.501879719830564 1.6579808818513886
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Lanczos elemets: 222 3.515243464875504 2.4636398819801326
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Lanczos elemets: 223 0.21816657467363956 1.343557742744175
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Lanczos elemets: 224 4.259375029919029 1.8421895462410016
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Lanczos elemets: 225 4.585237016123962 1.7133738704379091
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Lanczos elemets: 226 4.587675216447947 2.744345898937432
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Lanczos elemets: 227 4.633823783644029 2.7629096819122445
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Lanczos elemets: 228 5.061544848688339 2.307286769084679
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Lanczos elemets: 230 5.2082493788322815 2.4518860572984438
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Lanczos elemets: 231 4.004184269306958 2.4298315199571734
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Lanczos elemets: 234 3.913462507451057 2.459175893219779
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Lanczos elemets: 235 3.6515121359433866 1.9888210449378496
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Lanczos elemets: 236 3.689365092200554 2.1000425179175126
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Lanczos elemets: 239 2.8190548726575946 1.646820614107762
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Lanczos elemets: 241 2.6829787409897756 1.7686626307732494
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Lanczos elemets: 242 2.6359240271650664 1.7389172010726028
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Lanczos elemets: 243 4.510345220755703 2.0330933597160215
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Lanczos elemets: 244 2.482023256914065 1.8702587454924864
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Lanczos elemets: 245 2.4856457363804028 1.8733661197242935
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Lanczos elemets: 246 2.187075200741922 1.464459782796022
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Lanczos elemets: 247 3.385486617702168 2.4012844239740785
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do_polarization_lanczos1 0 F
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do_polarization_lanczos iv 1
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do_polarization_lanczos1 1 F
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do_polarization_lanczos iv 1
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do_polarization_lanczos1 2 F
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do_polarization_lanczos iv 1
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do_polarization_lanczos1 3 F
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do_polarization_lanczos iv 1
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do_polarization_lanczos1 4 F
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do_polarization_lanczos1 5 F
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do_polarization_lanczos iv 1
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|
do_polarization_lanczos1 6 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 7 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 8 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 9 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 10 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 11 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 12 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 13 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 14 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 15 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 16 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 17 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 18 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 19 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 20 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 21 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 22 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 23 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 24 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 25 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 26 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 27 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 28 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 29 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 30 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 31 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 32 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 33 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 34 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 35 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 36 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 37 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 38 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 39 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 40 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 41 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 42 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 43 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 44 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 45 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 46 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 47 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 48 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 49 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 50 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 51 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 52 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 53 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 54 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 55 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 56 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 57 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 58 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 59 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 60 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 61 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 62 F
|
|
do_polarization_lanczos iv 1
|
|
do_polarization_lanczos1 63 F
|
|
do_polarization_lanczos iv 1
|
|
Call go_dressed_w
|
|
0
|
|
Read polaw 101
|
|
call calculate_w 0
|
|
INV EPSI G=0,G=0 -0.930954522762334 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9309582623784023 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9309435592169932 0.6899269623975546
|
|
1
|
|
Read polaw 101
|
|
call calculate_w 1
|
|
INV EPSI G=0,G=0 -0.9309308411725703 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9309333970700664 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9309211538576957 0.6899269623975546
|
|
2
|
|
Read polaw 101
|
|
call calculate_w 2
|
|
INV EPSI G=0,G=0 -0.9307383380181771 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9307421577191846 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9307286637322114 0.6899269623975546
|
|
3
|
|
Read polaw 101
|
|
call calculate_w 3
|
|
INV EPSI G=0,G=0 -0.9303549170961413 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9303589154663172 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9303450247291526 0.6899269623975546
|
|
4
|
|
Read polaw 101
|
|
call calculate_w 4
|
|
INV EPSI G=0,G=0 -0.929782041591936 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9297860710746919 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9297718790962506 0.6899269623975546
|
|
5
|
|
Read polaw 101
|
|
call calculate_w 5
|
|
INV EPSI G=0,G=0 -0.9290221719973718 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9290262107936957 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9290116949554548 0.6899269623975546
|
|
6
|
|
Read polaw 101
|
|
call calculate_w 6
|
|
INV EPSI G=0,G=0 -0.9280784628203759 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9280825122004106 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9280676358571621 0.6899269623975546
|
|
7
|
|
Read polaw 101
|
|
call calculate_w 7
|
|
INV EPSI G=0,G=0 -0.9269546387963447 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9269587040713495 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9269434340748537 0.6899269623975546
|
|
8
|
|
Read polaw 101
|
|
call calculate_w 8
|
|
INV EPSI G=0,G=0 -0.9256548846441123 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.925658971079785 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9256432792514036 0.6899269623975546
|
|
9
|
|
Read polaw 101
|
|
call calculate_w 9
|
|
INV EPSI G=0,G=0 -0.9241837373801571 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9241878494268765 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.924171711465616 0.6899269623975546
|
|
10
|
|
Read polaw 101
|
|
call calculate_w 10
|
|
INV EPSI G=0,G=0 -0.9225459847946753 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9225501260635871 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9225335205458295 0.6899269623975546
|
|
11
|
|
Read polaw 101
|
|
call calculate_w 11
|
|
INV EPSI G=0,G=0 -0.9207465744411859 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9207507478135735 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9207336556046604 0.6899269623975546
|
|
12
|
|
Read polaw 101
|
|
call calculate_w 12
|
|
INV EPSI G=0,G=0 -0.9187905358930616 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9187947436266198 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9187771475908 0.6899269623975546
|
|
13
|
|
Read polaw 101
|
|
call calculate_w 13
|
|
INV EPSI G=0,G=0 -0.916682917258239 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9166871610700194 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9166690459451095 0.6899269623975546
|
|
14
|
|
Read polaw 101
|
|
call calculate_w 14
|
|
INV EPSI G=0,G=0 -0.9144287355650967 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9144330166955665 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9144143690442128 0.6899269623975546
|
|
15
|
|
Read polaw 101
|
|
call calculate_w 15
|
|
INV EPSI G=0,G=0 -0.9120329397330874 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.912037258998113 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9120180671867388 0.6899269623975546
|
|
16
|
|
Read polaw 101
|
|
call calculate_w 16
|
|
INV EPSI G=0,G=0 -0.9095003843676459 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.909504742203206 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9094849963843255 0.6899269623975546
|
|
17
|
|
Read polaw 101
|
|
call calculate_w 17
|
|
INV EPSI G=0,G=0 -0.9068358124686616 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9068402089710303 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9068199010583547 0.6899269623975546
|
|
18
|
|
Read polaw 101
|
|
call calculate_w 18
|
|
INV EPSI G=0,G=0 -0.9040438452085559 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9040482801713197 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9040274038042294 0.6899269623975546
|
|
19
|
|
Read polaw 101
|
|
call calculate_w 19
|
|
INV EPSI G=0,G=0 -0.9011289771276466 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.9011334500761428 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.901112000573535 0.6899269623975546
|
|
20
|
|
Read polaw 101
|
|
call calculate_w 20
|
|
INV EPSI G=0,G=0 -0.8980955753416058 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8981000855649782 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8980780598699606 0.6899269623975546
|
|
21
|
|
Read polaw 101
|
|
call calculate_w 21
|
|
INV EPSI G=0,G=0 -0.8965357546562762 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8965402831848953 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8965179687379613 0.6899269623975546
|
|
22
|
|
Read polaw 101
|
|
call calculate_w 22
|
|
INV EPSI G=0,G=0 -0.8949478816118921 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8949524281928083 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8949298248101605 0.6899269623975546
|
|
23
|
|
Read polaw 101
|
|
call calculate_w 23
|
|
INV EPSI G=0,G=0 -0.8916900163678776 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8916945982099006 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8916714171382074 0.6899269623975546
|
|
24
|
|
Read polaw 101
|
|
call calculate_w 24
|
|
INV EPSI G=0,G=0 -0.8883259839758649 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8883305998284906 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8883068424886305 0.6899269623975546
|
|
25
|
|
Read polaw 101
|
|
call calculate_w 25
|
|
INV EPSI G=0,G=0 -0.8848596787215256 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8848643272029294 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8848399963643208 0.6899269623975546
|
|
26
|
|
Read polaw 101
|
|
call calculate_w 26
|
|
INV EPSI G=0,G=0 -0.88129489111002 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8812995707275896 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8812746704333371 0.6899269623975546
|
|
27
|
|
Read polaw 101
|
|
call calculate_w 27
|
|
INV EPSI G=0,G=0 -0.8776353141963292 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8776400233650964 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8776145588569286 0.6899269623975546
|
|
28
|
|
Read polaw 101
|
|
call calculate_w 28
|
|
INV EPSI G=0,G=0 -0.8738845497421015 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8738892868012017 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8738632644449024 0.6899269623975546
|
|
29
|
|
Read polaw 101
|
|
call calculate_w 29
|
|
INV EPSI G=0,G=0 -0.8700461140594155 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8700508772867283 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8700243044985951 0.6899269623975546
|
|
30
|
|
Read polaw 101
|
|
call calculate_w 30
|
|
INV EPSI G=0,G=0 -0.8661234434505242 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8661282310756424 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8661011162503826 0.6899269623975546
|
|
31
|
|
Read polaw 101
|
|
call calculate_w 31
|
|
INV EPSI G=0,G=0 -0.8621198991893038 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8621247094049935 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8620970618453561 0.6899269623975546
|
|
32
|
|
Read polaw 101
|
|
call calculate_w 32
|
|
INV EPSI G=0,G=0 -0.8159910393570851 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8159959752962156 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.8159634696116518 0.6899269623975546
|
|
33
|
|
Read polaw 101
|
|
call calculate_w 33
|
|
INV EPSI G=0,G=0 -0.7161577744485843 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.7161624594827998 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.7161253468180604 0.6899269623975546
|
|
34
|
|
Read polaw 101
|
|
call calculate_w 34
|
|
INV EPSI G=0,G=0 -0.6146730369553146 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.6146770879480935 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.6146408397483161 0.6899269623975546
|
|
35
|
|
Read polaw 101
|
|
call calculate_w 35
|
|
INV EPSI G=0,G=0 -0.5216187081886885 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.5216220246598207 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.5215898059702304 0.6899269623975546
|
|
36
|
|
Read polaw 101
|
|
call calculate_w 36
|
|
INV EPSI G=0,G=0 -0.4410949061888514 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.44109754947832125 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.4410704550881137 0.6899269623975546
|
|
37
|
|
Read polaw 101
|
|
call calculate_w 37
|
|
INV EPSI G=0,G=0 -0.3735768267975498 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.3735789152197079 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.3735568240667383 0.6899269623975546
|
|
38
|
|
Read polaw 101
|
|
call calculate_w 38
|
|
INV EPSI G=0,G=0 -0.3178344017684558 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.3178360548084369 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.31781832234322926 0.6899269623975546
|
|
39
|
|
Read polaw 101
|
|
call calculate_w 39
|
|
INV EPSI G=0,G=0 -0.27207794807352215 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.2720792660741088 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.27206511935925826 0.6899269623975546
|
|
40
|
|
Read polaw 101
|
|
call calculate_w 40
|
|
INV EPSI G=0,G=0 -0.23451533656373136 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.23451639760514065 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.2345051150150912 0.6899269623975546
|
|
41
|
|
Read polaw 101
|
|
call calculate_w 41
|
|
INV EPSI G=0,G=0 -0.20357108237634436 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.20357194532587441 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.2035629180800087 0.6899269623975546
|
|
42
|
|
Read polaw 101
|
|
call calculate_w 42
|
|
INV EPSI G=0,G=0 -0.1779405541521255 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.17794126297171242 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.17793400210360455 0.6899269623975546
|
|
43
|
|
Read polaw 101
|
|
call calculate_w 43
|
|
INV EPSI G=0,G=0 -0.15657474627681112 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.15657533386418998 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.1565694562205071 0.6899269623975546
|
|
44
|
|
Read polaw 101
|
|
call calculate_w 44
|
|
INV EPSI G=0,G=0 -0.13864185560960984 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.1386423467801423 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.1386375555968561 0.6899269623975546
|
|
45
|
|
Read polaw 101
|
|
call calculate_w 45
|
|
INV EPSI G=0,G=0 -0.12348578777594177 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.12348620145045042 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.12348226782525773 0.6899269623975546
|
|
46
|
|
Read polaw 101
|
|
call calculate_w 46
|
|
INV EPSI G=0,G=0 -0.11058917528318857 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.11058952605766281 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.11058627337402582 0.6899269623975546
|
|
47
|
|
Read polaw 101
|
|
call calculate_w 47
|
|
INV EPSI G=0,G=0 -0.09954293109422874 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.09954323035986079 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.0995405219289921 0.6899269623975546
|
|
48
|
|
Read polaw 101
|
|
call calculate_w 48
|
|
INV EPSI G=0,G=0 -0.09002212942409826 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.09002238616936364 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.0900201157072873 0.6899269623975546
|
|
49
|
|
Read polaw 101
|
|
call calculate_w 49
|
|
INV EPSI G=0,G=0 -0.08176726444842186 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.0817674858383971 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.08176557023438014 0.6899269623975546
|
|
50
|
|
Read polaw 101
|
|
call calculate_w 50
|
|
INV EPSI G=0,G=0 -0.07456981880717173 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.07457001060662727 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.07456838446716374 0.6899269623975546
|
|
51
|
|
Read polaw 101
|
|
call calculate_w 51
|
|
INV EPSI G=0,G=0 -0.06826118512234525 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.06826135200850891 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.06825996354760155 0.6899269623975546
|
|
52
|
|
Read polaw 101
|
|
call calculate_w 52
|
|
INV EPSI G=0,G=0 -0.06270415724140666 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.0627043030380463 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.06270311097731374 0.6899269623975546
|
|
53
|
|
Read polaw 101
|
|
call calculate_w 53
|
|
INV EPSI G=0,G=0 -0.05778637734879222 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.05778650520351514 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.05778547642635523 0.6899269623975546
|
|
54
|
|
Read polaw 101
|
|
call calculate_w 54
|
|
INV EPSI G=0,G=0 -0.053415268640779834 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.05341538116083622 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.05341448892929823 0.6899269623975546
|
|
55
|
|
Read polaw 101
|
|
call calculate_w 55
|
|
INV EPSI G=0,G=0 -0.04951409737523882 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.049514196732656335 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.049513419324986985 0.6899269623975546
|
|
56
|
|
Read polaw 101
|
|
call calculate_w 56
|
|
INV EPSI G=0,G=0 -0.04601889591206221 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.046018983925808166 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.04601830358956993 0.6899269623975546
|
|
57
|
|
Read polaw 101
|
|
call calculate_w 57
|
|
INV EPSI G=0,G=0 -0.04287604476161411 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.042876122962383856 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.04287552510532544 0.6899269623975546
|
|
58
|
|
Read polaw 101
|
|
call calculate_w 58
|
|
INV EPSI G=0,G=0 -0.040040361436580296 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.0400404311182907 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.040039903679244926 0.6899269623975546
|
|
59
|
|
Read polaw 101
|
|
call calculate_w 59
|
|
INV EPSI G=0,G=0 -0.03747358108260601 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.03747364334363268 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.03747317630046898 0.6899269623975546
|
|
60
|
|
Read polaw 101
|
|
call calculate_w 60
|
|
INV EPSI G=0,G=0 -0.03514314162054777 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.035143197396951376 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.035142782379473325 0.6899269623975546
|
|
61
|
|
Read polaw 101
|
|
call calculate_w 61
|
|
INV EPSI G=0,G=0 -0.03302120688927224 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.03302125698176106 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.033020886965366536 0.6899269623975546
|
|
62
|
|
Read polaw 101
|
|
call calculate_w 62
|
|
INV EPSI G=0,G=0 -0.031083876844613667 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.03108392194052223 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.031083591002448174 0.6899269623975546
|
|
63
|
|
Read polaw 101
|
|
call calculate_w 63
|
|
INV EPSI G=0,G=0 -0.02931054558975532 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.029310586281073525 0.6899269623975546
|
|
INV EPSI G=0,G=0 -0.02931028940534197 0.6899269623975546
|
|
Trasform W to Pgreek
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Done
|
|
*******************************
|
|
RESTART FROM POINT 6
|
|
*******************************
|
|
Routine do_self_lanczos_time
|
|
Lanczos dimensions 386 40 1
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Read polaw 101
|
|
Fourier trasform Pgreek
|
|
Loop on KS: 1 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 2 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 3 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 4 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 5 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 6 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 7 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 8 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 9 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 10 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 11 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 12 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 13 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 14 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 15 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 16 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 17 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 18 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 19 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 20 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 21 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 22 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 23 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 24 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 25 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 26 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 27 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 28 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 29 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 30 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 31 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Loop on KS: 32 1
|
|
Fourier trasform:
|
|
Products in imaginary time:
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.14822238757677983,-0.03644417047626431) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (0.006375266969757287,-0.106257895955215) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (-4.9547867147297655,17.39916200488121)
|
|
Grad a (-6.95144003430716,-1.145989323680728)
|
|
Grad a (-2.5130192279694326,-3.6897106461096394)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.029349327120344736
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.029349327120344736
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00015425426763544797
|
|
Done
|
|
FIT state : 1 1
|
|
FIT a_0: (-0.034035988046462115,0.0035142505688871128)
|
|
FIT a: 1 (0.4804120004725168,0.3421856176997529)
|
|
FIT b: 1 (-1.669423377005128,-0.45717039705991946)
|
|
FIT a: 2 (0.8151516580630014,0.3004638666499571)
|
|
FIT b: 2 (4.295461637755818,-1.529246961841686)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.11742796575925069,-0.03923560693567372) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.0016996462937081598,-0.10888843939074877) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (-2.389258347147106,17.98664987932665)
|
|
Grad a (-6.703312826975753,-0.03603512205048043)
|
|
Grad a (-3.2004633293057374,-3.0800628254387794)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.022451477208486743
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.022451477208486743
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00009858976910634618
|
|
Done
|
|
FIT state : 2 1
|
|
FIT a_0: (-0.023115415807386228,0.0030557581458940256)
|
|
FIT a: 1 (0.45861230795797703,0.2912932721799506)
|
|
FIT b: 1 (-1.5522826058711159,-0.40909481687761035)
|
|
FIT a: 2 (0.8984268787118401,0.12981443625911687)
|
|
FIT b: 2 (3.9099290014171313,-1.492562309199855)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.11791572122987874,-0.03930648014733877) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.0016923589949937728,-0.10904086580741008) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (-2.406780798955858,18.018338305077346)
|
|
Grad a (-6.719654316605027,-0.0425616933477282)
|
|
Grad a (-3.2024791970695645,-3.09030528357678)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.02277304744123414
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.02277304744123414
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00009680851270347481
|
|
Done
|
|
FIT state : 3 1
|
|
FIT a_0: (-0.022809407059091936,0.002950651324006208)
|
|
FIT a: 1 (0.4622917303194509,0.29078337036062507)
|
|
FIT b: 1 (-1.557573143760482,-0.408583290498453)
|
|
FIT a: 2 (0.8960014026355723,0.12379635413753698)
|
|
FIT b: 2 (3.890455542232985,-1.489167380415369)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.11739553506275649,-0.03925568440178375) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.0016951942958244412,-0.1089959020894779) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (-2.3930484305522466,18.003600469435003)
|
|
Grad a (-6.708390665497497,-0.03637380273371921)
|
|
Grad a (-3.2037262435765212,-3.0829410927421868)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.0232370610206251
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.0232370610206251
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00009342516532190384
|
|
Done
|
|
FIT state : 4 1
|
|
FIT a_0: (-0.022213855704904653,0.001347062469644266)
|
|
FIT a: 1 (0.4638950393267678,0.2827131528385965)
|
|
FIT b: 1 (-1.5666186507265916,-0.39916388235389855)
|
|
FIT a: 2 (0.8699448794596087,0.1155598458362041)
|
|
FIT b: 2 (3.8480709392925894,-1.4275936758924719)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.11722068545242811,-0.03919937050811998) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.0016986786693177652,-0.10890735955284285) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (-2.3877764106397783,17.988668042285873)
|
|
Grad a (-6.702069234874897,-0.035062694835812154)
|
|
Grad a (-3.201879698370107,-3.0793178316449743)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.02238773261762263
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.02238773261762263
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00009264962581739675
|
|
Done
|
|
FIT state : 5 1
|
|
FIT a_0: (-0.02239571463127718,0.0030514785065951853)
|
|
FIT a: 1 (0.46245631189000025,0.2914898178724074)
|
|
FIT b: 1 (-1.5583211115176991,-0.4117509123563229)
|
|
FIT a: 2 (0.8980560947572963,0.11717644079967766)
|
|
FIT b: 2 (3.8745811434402717,-1.5009326459312562)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.11723390270018737,-0.039205268543577386) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.0016962758183402225,-0.10900355306896901) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (-2.3869331816912087,18.00423611518679)
|
|
Grad a (-6.706221534219101,-0.03360176034874195)
|
|
Grad a (-3.2057084445164605,-3.0805698990721573)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.022157171505665145
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.022157171505665145
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00008734006458917338
|
|
Done
|
|
FIT state : 6 1
|
|
FIT a_0: (-0.021655213778342456,0.0028707515277791858)
|
|
FIT a: 1 (0.4672691442334978,0.2909317960478336)
|
|
FIT b: 1 (-1.5656668252708457,-0.4140582115023568)
|
|
FIT a: 2 (0.8944413712803796,0.1041333241667421)
|
|
FIT b: 2 (3.836191310733113,-1.4973079718335196)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.11718911908935853,-0.03916211379361507) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.0016878989974540824,-0.10892040701611022) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (-2.387323871660594,17.98891299883535)
|
|
Grad a (-6.701763335190157,-0.03471933885704229)
|
|
Grad a (-3.202231663779584,-3.0789818981806674)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.023417339866392387
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.023417339866392387
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00007606715290067789
|
|
Done
|
|
FIT state : 7 1
|
|
FIT a_0: (-0.01991116929076973,0.0010487968543119574)
|
|
FIT a: 1 (0.475601338911836,0.2812031227114902)
|
|
FIT b: 1 (-1.5845903926698353,-0.40657653370439495)
|
|
FIT a: 2 (0.8622878401004548,0.07702690301424549)
|
|
FIT b: 2 (3.7379536280625323,-1.4406801492852428)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.10240519341074251,-0.043388950109198306) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.00970145609919128,-0.10541296651032901) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.052269450114592546,17.662116681615604)
|
|
Grad a (-6.381204958881783,0.9479855598488618)
|
|
Grad a (-3.597950284776105,-2.4648130152297907)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.016711986375727596
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.016711986375727596
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00004533384301652409
|
|
Done
|
|
FIT state : 8 1
|
|
FIT a_0: (-0.01301631928357916,0.006929402887842249)
|
|
FIT a: 1 (0.3901775778027951,0.24029920010168296)
|
|
FIT b: 1 (-1.3028701164523708,-0.34948159638164616)
|
|
FIT a: 2 (1.019904144010858,0.01212187776473826)
|
|
FIT b: 2 (3.9104657792905426,-1.7757037728575076)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.10219328883866237,-0.043477811257523945) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.00972353627738431,-0.10542230098667098) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.06724041462761196,17.66488510181507)
|
|
Grad a (-6.378999296408325,0.9562039669590394)
|
|
Grad a (-3.6028274190666916,-2.4611768975029986)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.016779421358565177
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.016779421358565177
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00004550279109644961
|
|
Done
|
|
FIT state : 9 1
|
|
FIT a_0: (-0.012885062438345876,0.006962556697090245)
|
|
FIT a: 1 (0.3901782256076771,0.24042016447773845)
|
|
FIT b: 1 (-1.3021085163217672,-0.35035444013316064)
|
|
FIT a: 2 (1.021002578660465,0.00998657150445051)
|
|
FIT b: 2 (3.90518560715603,-1.7777144228295751)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.10282672756987371,-0.043416061851289725) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.00970393683008988,-0.10531344591245266) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.044232038563691484,17.654578711499777)
|
|
Grad a (-6.384892908993063,0.9429962870876255)
|
|
Grad a (-3.5931962897840277,-2.468183490640755)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.017261201373982554
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.017261201373982554
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.000042329191955371046
|
|
Done
|
|
FIT state : 10 1
|
|
FIT a_0: (-0.012019943387864095,0.007423302031798727)
|
|
FIT a: 1 (0.39439888797449013,0.2433612060970558)
|
|
FIT b: 1 (-1.3058859742524085,-0.3566764822458207)
|
|
FIT a: 2 (1.027481186834314,-0.006728868481765771)
|
|
FIT b: 2 (3.8710918398232286,-1.8147137504615403)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.10262396912965033,-0.04348001939815623) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.009669900828044866,-0.10537420427863434) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.04436785383063861,17.662822723669287)
|
|
Grad a (-6.384440682526617,0.9461603105418699)
|
|
Grad a (-3.5970114804386952,-2.4680299882633743)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.016012914626106663
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.016012914626106663
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.000042666807477976825
|
|
Done
|
|
FIT state : 11 1
|
|
FIT a_0: (-0.012506401891438876,0.006588500196298813)
|
|
FIT a: 1 (0.3935686856431439,0.23969664738488933)
|
|
FIT b: 1 (-1.308020120555618,-0.3514352772223142)
|
|
FIT a: 2 (1.012238651670212,0.00166344206524323)
|
|
FIT b: 2 (3.874512219722166,-1.7656580512226703)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.10191616724561027,-0.043460814147296176) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.009693911191077827,-0.10532277585429456) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.06695413740587194,17.650881854911912)
|
|
Grad a (-6.371812850943171,0.9573267988675597)
|
|
Grad a (-3.6018099658825236,-2.458523361373046)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.016231330489394083
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.016231330489394083
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.000044633888114499766
|
|
Done
|
|
FIT state : 12 1
|
|
FIT a_0: (-0.012818414939676469,0.006698036442941457)
|
|
FIT a: 1 (0.3907787436541169,0.23983541659450702)
|
|
FIT b: 1 (-1.304085659442401,-0.3510726214078914)
|
|
FIT a: 2 (1.0147312781111373,0.007561854748838391)
|
|
FIT b: 2 (3.8887869152188115,-1.7636850106377822)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.103837312375969,-0.043527410944230134) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.009671590309884851,-0.10530207311685957) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.013225672365778205,17.668155542478242)
|
|
Grad a (-6.403160867747332,0.9289536628214012)
|
|
Grad a (-3.5869017625795094,-2.4822156595293743)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.016680288255838765
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.016680288255838765
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00004223179719073243
|
|
Done
|
|
FIT state : 13 1
|
|
FIT a_0: (-0.01226030953909138,0.006807600162590998)
|
|
FIT a: 1 (0.3963425046449491,0.2393208243998102)
|
|
FIT b: 1 (-1.3110300277971991,-0.34995193201667374)
|
|
FIT a: 2 (1.012502702876901,-0.0024166309804082944)
|
|
FIT b: 2 (3.8694522609804416,-1.7771029309262265)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.1358245377339818,-0.04926237350170841) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.013015301785141127,-0.10985628628958696) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.5839282622703383,18.419348351203602)
|
|
Grad a (-6.875593940082038,1.1201422277213386)
|
|
Grad a (-3.7058441424909856,-2.5151198544596896)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.016415663504698027
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.016415663504698027
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.00004203254495861768
|
|
Done
|
|
FIT state : 14 1
|
|
FIT a_0: (-0.013666941527849264,0.00005001595185037498)
|
|
FIT a: 1 (0.4043961908361368,0.20484788464086406)
|
|
FIT b: 1 (-1.201358050101447,-0.31671759684101297)
|
|
FIT a: 2 (0.9345452972585466,0.030420441566491655)
|
|
FIT b: 2 (4.113046123708077,-1.2914326030072407)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.13592772404895606,-0.049292876777580735) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.013046574045622103,-0.10977790370122857) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.5882264203982479,18.412766093579293)
|
|
Grad a (-6.87531248765845,1.120968541460189)
|
|
Grad a (-3.7047138200631267,-2.5144339352955156)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.016909117866788833
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.016909117866788833
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.000044525469696884446
|
|
Done
|
|
FIT state : 15 1
|
|
FIT a_0: (-0.013923506214420015,0.0005943728842939975)
|
|
FIT a: 1 (0.40318530895153315,0.20557921840747342)
|
|
FIT b: 1 (-1.1987378869455128,-0.3163715784308973)
|
|
FIT a: 2 (0.9410532734943463,0.03622302283385106)
|
|
FIT b: 2 (4.137711256409133,-1.30077752596412)
|
|
Call fit_multipole
|
|
a_0 (0.,0.)
|
|
a (0.009999999776482582,0.) (0.019999999552965164,0.)
|
|
b (-0.5,-0.009999999776482582) (1.,-0.009999999776482582)
|
|
z,s (0.,0.1666666716337204) (0.1357958563049163,-0.04920886923184545) (-0.001614434534243439,-0.009708741989780289)
|
|
z,s (0.,10.083333015441895) (-0.012920018944299186,-0.10973212931321383) (-0.0001454505572673048,-0.0029505723811431095)
|
|
Grad a_0 (0.566877116000863,18.39028787228962)
|
|
Grad a (-6.866401586306749,1.1124423873305973)
|
|
Grad a (-3.696643006853439,-2.5147113543592483)
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: chi1 > chi0
|
|
Routine fit_multipole: maxiter reached 0.016704311775339944
|
|
Done
|
|
Calling minpack
|
|
Allocated
|
|
Chi0 initial: 0.016704311775339944
|
|
INFO : 2 0.00001
|
|
Minpack fit chi0 : 0.000040415802421251385
|
|
Done
|
|
FIT state : 16 1
|
|
FIT a_0: (-0.013532466823814607,-0.00024921934014079673)
|
|
FIT a: 1 (0.4039765455896989,0.20465037718458093)
|
|
FIT b: 1 (-1.2015720497317819,-0.3177090127700842)
|
|
FIT a: 2 (0.9302049607563571,0.028382514711022176)
|
|
FIT b: 2 (4.104592094867384,-1.2890484408260632)
|
|
Out of create_self_energy_fit
|
|
value, zeta: 1 (0.4943952148384264,0.03787852777117307) (-0.6802912154067343,-0.2996208781197531) 1
|
|
XC-DFT energy 1 -0.7679509363297908
|
|
H-DFT energy 1 3.235720382037882 (3.2357204475186956,0.)
|
|
GW-PERT energy 1 -5.531223377741176
|
|
Iteration energy 1 (0.4842493829325708,0.019045022431681546)
|
|
Iteration energy 2 (0.48470585073195105,0.01883147651842275)
|
|
Iteration energy 3 (0.48433951984781143,0.018862416723017153)
|
|
Iteration energy 4 (0.4845980064086237,0.018933725513345268)
|
|
Iteration energy 5 (0.48443910010809443,0.018819661603552043)
|
|
Iteration energy 6 (0.4845190514639238,0.01893783113685886)
|
|
Iteration energy 7 (0.48449416994730116,0.018836773658631525)
|
|
Iteration energy 8 (0.48448568759507055,0.018912213657521743)
|
|
Iteration energy 9 (0.4845105385280925,0.01886272744870203)
|
|
Iteration energy 10 (0.48448103905783957,0.018890320543197434)
|
|
value, zeta: 2 (0.32142375806569534,-0.0016292368782249156) (-0.5161556369367698,-0.09230095568106036) 1
|
|
XC-DFT energy 2 -0.7936247979553683
|
|
H-DFT energy 2 4.186704075955013 (4.186704264093924,0.)
|
|
GW-PERT energy 2 -1.9659554790063967
|
|
Iteration energy 1 (0.3319276361339076,0.00026504972060080456)
|
|
Iteration energy 2 (0.33185698686843834,0.0001844441495086474)
|
|
Iteration energy 3 (0.33188613195920286,0.00023469034797317379)
|
|
Iteration energy 4 (0.33187588567807597,0.00020492441982078446)
|
|
Iteration energy 5 (0.33187822334484784,0.00022182390794163453)
|
|
Iteration energy 6 (0.3318787466288939,0.00021259296248510307)
|
|
Iteration energy 7 (0.3318775035556173,0.00021744700291001506)
|
|
Iteration energy 8 (0.3318786719301979,0.00021499570562476256)
|
|
Iteration energy 9 (0.33187779441576737,0.00021617711121039995)
|
|
Iteration energy 10 (0.3318783845310017,0.00021564059497344856)
|
|
value, zeta: 3 (0.32170264938751614,-0.001486321903371654) (-0.5146674516710584,-0.09162435131004866) 1
|
|
XC-DFT energy 3 -0.7936247978925728
|
|
H-DFT energy 3 4.18670407319588 (4.186704264093924,0.)
|
|
GW-PERT energy 3 -1.9636568161255126
|
|
Iteration energy 1 (0.33209389664121136,0.00033574410734572846)
|
|
Iteration energy 2 (0.33202433467916004,0.0002582317850874094)
|
|
Iteration energy 3 (0.3320531849278381,0.0003065215372067276)
|
|
Iteration energy 4 (0.3320428915463573,0.0002779358911493002)
|
|
Iteration energy 5 (0.33204538856744914,0.00029415477686277336)
|
|
Iteration energy 6 (0.3320457441703724,0.0002852986485902126)
|
|
Iteration energy 7 (0.33204463875534374,0.0002899564547345773)
|
|
Iteration energy 8 (0.33204570698347247,0.00028760181219861236)
|
|
Iteration energy 9 (0.332044896929424,0.00028873940573787005)
|
|
Iteration energy 10 (0.33204544411866954,0.00028822023890133497)
|
|
value, zeta: 4 (0.31924244830777887,-0.001781603966595699) (-0.5093730538974678,-0.08639975031533415) 1
|
|
XC-DFT energy 4 -0.7936247019333617
|
|
H-DFT energy 4 4.186706320825397 (4.18670629150001,0.)
|
|
GW-PERT energy 4 -1.986915515607385
|
|
Iteration energy 1 (0.33040882996583276,0.00018798639171675735)
|
|
Iteration energy 2 (0.3303281564952776,0.00009978325726878179)
|
|
Iteration energy 3 (0.33036186424059744,0.0001541544376036097)
|
|
Iteration energy 4 (0.33034951397610823,0.00012222164107847378)
|
|
Iteration energy 5 (0.3303528511283764,0.000140239154395691)
|
|
Iteration energy 6 (0.3303528783029218,0.00013043228051569378)
|
|
Iteration energy 7 (0.3303518938814213,0.00013558776150586482)
|
|
Iteration energy 8 (0.33035292166951397,0.00013297349782689927)
|
|
Iteration energy 9 (0.3303521224646001,0.0001342468607253705)
|
|
Iteration energy 10 (0.330352668792928,0.00013365616609588293)
|
|
value, zeta: 5 (0.32079971241120686,-0.0011008063409329166) (-0.5130366593227728,-0.09311654811507797) 1
|
|
XC-DFT energy 5 -0.7936247020095932
|
|
H-DFT energy 5 4.186706322786992 (4.18670629150001,0.)
|
|
GW-PERT energy 5 -1.971798978680049
|
|
Iteration energy 1 (0.3315068680332994,0.0006501438302171231)
|
|
Iteration energy 2 (0.33143180274481054,0.0005697241356540095)
|
|
Iteration energy 3 (0.3314630502487317,0.0006201607000640846)
|
|
Iteration energy 4 (0.33145182806373225,0.000590192764691827)
|
|
Iteration energy 5 (0.3314546114551281,0.0006072258568183969)
|
|
Iteration energy 6 (0.3314549312760916,0.0005979228607188997)
|
|
Iteration energy 7 (0.3314537832993504,0.000602810305851742)
|
|
Iteration energy 8 (0.3314549047877585,0.0006003457373597726)
|
|
Iteration energy 9 (0.3314540522359567,0.0006015314463252291)
|
|
Iteration energy 10 (0.33145462797168057,0.0006009939324800179)
|
|
value, zeta: 6 (0.320336729584479,-0.00030301546293352855) (-0.50942186126463,-0.09413712179133382) 1
|
|
XC-DFT energy 6 -0.7936247016270466
|
|
H-DFT energy 6 4.186706312702618 (4.18670629150001,0.)
|
|
GW-PERT energy 6 -1.9761554440651898
|
|
Iteration energy 1 (0.3311956176266089,0.0012074209971742467)
|
|
Iteration energy 2 (0.3311158054485849,0.0011296651128935992)
|
|
Iteration energy 3 (0.3311495283359317,0.0011789884892806773)
|
|
Iteration energy 4 (0.3311370240130188,0.0011494892792883182)
|
|
Iteration energy 5 (0.3311404738735101,0.0011663202339712853)
|
|
Iteration energy 6 (0.33114044254761865,0.0011571073304698226)
|
|
Iteration energy 7 (0.33113948352544054,0.0011619536484987342)
|
|
Iteration energy 8 (0.3311405008114239,0.0011595076069019217)
|
|
Iteration energy 9 (0.3311397070523087,0.0011606857170011198)
|
|
Iteration energy 10 (0.33114024905523615,0.0011601504605541352)
|
|
value, zeta: 7 (0.3178660076527986,0.00046140609082667705) (-0.499949360954247,-0.09031534279417311) 1
|
|
XC-DFT energy 7 -0.7936244253820617
|
|
H-DFT energy 7 4.1867085366084895 (4.186708724387313,0.)
|
|
GW-PERT energy 7 -1.9999163532382007
|
|
Iteration energy 1 (0.32947979994351473,0.0017798491800784383)
|
|
Iteration energy 2 (0.3293853843255694,0.0016986996640512009)
|
|
Iteration energy 3 (0.3294259615628911,0.0017503125749887966)
|
|
Iteration energy 4 (0.32941022994358893,0.001719469283531866)
|
|
Iteration energy 5 (0.329415224664278,0.0017370319865785966)
|
|
Iteration energy 6 (0.32941443129215664,0.0017274355434317434)
|
|
Iteration energy 7 (0.3294138632416346,0.0017324817426845052)
|
|
Iteration energy 8 (0.3294146717281071,0.0017299287165806199)
|
|
Iteration energy 9 (0.32941399307403707,0.0017311672359475727)
|
|
Iteration energy 10 (0.3294144705100289,0.0017305956174253206)
|
|
value, zeta: 8 (0.17716152211712557,-0.01066711351236585) (-0.3966303252206216,0.007192643572979104) 1
|
|
XC-DFT energy 8 -0.7766137518722036
|
|
H-DFT energy 8 3.491464472844262 (3.491464547136077,0.)
|
|
GW-PERT energy 8 2.715802183754657
|
|
Iteration energy 1 (0.19175100153195548,-0.007475590883036634)
|
|
Iteration energy 2 (0.19163361470848475,-0.0076223876681359715)
|
|
Iteration energy 3 (0.19168127948393548,-0.007560358894976721)
|
|
Iteration energy 4 (0.1916619467251724,-0.007586555790457167)
|
|
Iteration energy 5 (0.1916697800247154,-0.0075754987732395)
|
|
Iteration energy 6 (0.19166660974246397,-0.007580163077338914)
|
|
Iteration energy 7 (0.19166789129722217,-0.007578196576292134)
|
|
Iteration energy 8 (0.19166737389766958,-0.007579025223224817)
|
|
Iteration energy 9 (0.19166758250640378,-0.007578676229816603)
|
|
Iteration energy 10 (0.19166749851841733,-0.0075788231370351455)
|
|
value, zeta: 9 (0.1770597587555538,-0.010539796293779796) (-0.3970336683021156,0.006648853223679831) 1
|
|
XC-DFT energy 9 -0.776613752305674
|
|
H-DFT energy 9 3.4914644877893473 (3.491464547136077,0.)
|
|
GW-PERT energy 9 2.714903804023291
|
|
Iteration energy 1 (0.1916873992909899,-0.00736830808791171)
|
|
Iteration energy 2 (0.19156906847343338,-0.007515547121877422)
|
|
Iteration energy 3 (0.1916170931378046,-0.007453190430571202)
|
|
Iteration energy 4 (0.19159762668861582,-0.007479583229785425)
|
|
Iteration energy 5 (0.19160550796264766,-0.007468420179539095)
|
|
Iteration energy 6 (0.19160232130787008,-0.007473138704043106)
|
|
Iteration energy 7 (0.1916036080149028,-0.007471145487128572)
|
|
Iteration energy 8 (0.1916030892313572,-0.007471986957391763)
|
|
Iteration energy 9 (0.19160329807134377,-0.007471631927979325)
|
|
Iteration energy 10 (0.1916032141422688,-0.007471781633618321)
|
|
value, zeta: 10 (0.17813397724309038,-0.010421656725356651) (-0.3975221433107613,0.004401550540292669) 1
|
|
XC-DFT energy 10 -0.7766137518562396
|
|
H-DFT energy 10 3.4914644723243833 (3.491464547136077,0.)
|
|
GW-PERT energy 10 2.725357937169083
|
|
Iteration energy 1 (0.19243803199413897,-0.007232882175292568)
|
|
Iteration energy 2 (0.19232774229317118,-0.007375444217698063)
|
|
Iteration energy 3 (0.1923721353396097,-0.007314899617866313)
|
|
Iteration energy 4 (0.1923543023977589,-0.007340588052489827)
|
|
Iteration energy 5 (0.19236145161678742,-0.007329699852318891)
|
|
Iteration energy 6 (0.19235859190305513,-0.007334310534959268)
|
|
Iteration energy 7 (0.1923597330626888,-0.0073323599230856185)
|
|
Iteration energy 8 (0.19235927887988694,-0.007333184418512578)
|
|
Iteration energy 9 (0.1923594591274855,-0.007332836219515221)
|
|
Iteration energy 10 (0.19235938782004966,-0.007332983145759614)
|
|
value, zeta: 11 (0.17748911986701615,-0.010167302796992114) (-0.3955569700048699,0.005407372482001092) 1
|
|
XC-DFT energy 11 -0.7766121364635084
|
|
H-DFT energy 11 3.4914484144041618 (3.4914483278873885,0.)
|
|
GW-PERT energy 11 2.718476839744924
|
|
Iteration energy 1 (0.19194401490627264,-0.007088772156715967)
|
|
Iteration energy 2 (0.19182845183677125,-0.007230519239955074)
|
|
Iteration energy 3 (0.1918750357954812,-0.007170627612646557)
|
|
Iteration energy 4 (0.19185628560774384,-0.007195914142329077)
|
|
Iteration energy 5 (0.19186382168055913,-0.007185247174374215)
|
|
Iteration energy 6 (0.19186079764545522,-0.007189743468116017)
|
|
Iteration energy 7 (0.19186200906532097,-0.007187849674843566)
|
|
Iteration energy 8 (0.19186152465885653,-0.007188646729089948)
|
|
Iteration energy 9 (0.19186171797772933,-0.007188311510207518)
|
|
Iteration energy 10 (0.19186164099066094,-0.0071884523947328555)
|
|
value, zeta: 12 (0.17672332984539904,-0.010338918075938619) (-0.39607529813917225,0.005996382657536652) 1
|
|
XC-DFT energy 12 -0.7766121366059361
|
|
H-DFT energy 12 3.491448419285038 (3.4914483278873885,0.)
|
|
GW-PERT energy 12 2.711244768356645
|
|
Iteration energy 1 (0.19142271757400217,-0.007214071255387783)
|
|
Iteration energy 2 (0.19130264858408735,-0.007361226075615027)
|
|
Iteration energy 3 (0.1913512028900173,-0.007298946405688414)
|
|
Iteration energy 4 (0.19133159572773878,-0.007325286258938635)
|
|
Iteration energy 5 (0.19133950280824724,-0.007314155375629447)
|
|
Iteration energy 6 (0.19133631884986788,-0.007318855706914304)
|
|
Iteration energy 7 (0.1913375989317045,-0.0073168723045971)
|
|
Iteration energy 8 (0.19133708515530265,-0.007317708656928892)
|
|
Iteration energy 9 (0.1913372909931977,-0.007317356228521754)
|
|
Iteration energy 10 (0.19133720868757587,-0.007317504638825786)
|
|
value, zeta: 13 (0.17875670520978312,-0.0101671247183793) (-0.3956876398804051,0.005582696152700628) 1
|
|
XC-DFT energy 13 -0.7766121365952099
|
|
H-DFT energy 13 3.4914484189288824 (3.4914483278873885,0.)
|
|
GW-PERT energy 13 2.7308919152431548
|
|
Iteration energy 1 (0.19283953291562936,-0.007103660450076793)
|
|
Iteration energy 2 (0.19273081122044172,-0.007238794118073877)
|
|
Iteration energy 3 (0.19277464609496756,-0.007181825742524156)
|
|
Iteration energy 4 (0.19275699652342243,-0.007205825927666484)
|
|
Iteration energy 5 (0.192764093624262,-0.007195722590973078)
|
|
Iteration energy 6 (0.1927612439230436,-0.007199972841182289)
|
|
Iteration energy 7 (0.19276238643177668,-0.007198186087524025)
|
|
Iteration energy 8 (0.19276192912117673,-0.007198936719074067)
|
|
Iteration energy 9 (0.1927621118494284,-0.007198621576244804)
|
|
Iteration energy 10 (0.19276203897346583,-0.007198753801424734)
|
|
value, zeta: 14 (0.14683347719931272,-0.005190937546250815) (-0.34487441675759073,0.0122017999405643) 1
|
|
XC-DFT energy 14 -0.8265853015435485
|
|
H-DFT energy 14 5.263374843475083 (5.263374890827979,0.)
|
|
GW-PERT energy 14 5.411237571950003
|
|
Iteration energy 1 (0.16434145191068383,-0.0039776563643044716)
|
|
Iteration energy 2 (0.16414558029156354,-0.004097741215379341)
|
|
Iteration energy 3 (0.16421770069507952,-0.00405371550825033)
|
|
Iteration energy 4 (0.16419114568010593,-0.004069859475923018)
|
|
Iteration energy 5 (0.16420092326155786,-0.004063940112007738)
|
|
Iteration energy 6 (0.16419732315899224,-0.004066110546489171)
|
|
Iteration energy 7 (0.16419864870882608,-0.004065314738735504)
|
|
Iteration energy 8 (0.1641981606464742,-0.004065606525597093)
|
|
Iteration energy 9 (0.16419834034830746,-0.0040654995420401074)
|
|
Iteration energy 10 (0.16419827418340036,-0.004065538767034013)
|
|
value, zeta: 15 (0.14680621693072565,-0.0052752262087884805) (-0.3453253607006216,0.012908862960123793) 1
|
|
XC-DFT energy 15 -0.8265853016739972
|
|
H-DFT energy 15 5.263374847259217 (5.263374890827979,0.)
|
|
GW-PERT energy 15 5.411227812236415
|
|
Iteration energy 1 (0.1643433230766248,-0.0040621669653633785)
|
|
Iteration energy 2 (0.1641459710626059,-0.004183010264582343)
|
|
Iteration energy 3 (0.16421883031893633,-0.004138765932020269)
|
|
Iteration energy 4 (0.16419193207054764,-0.004154967757818234)
|
|
Iteration energy 5 (0.16420186217670385,-0.004149035574355614)
|
|
Iteration energy 6 (0.16419819630998214,-0.004151207556007841)
|
|
Iteration energy 7 (0.16419954960187183,-0.004150412365752351)
|
|
Iteration energy 8 (0.16419905002916482,-0.004150703481319684)
|
|
Iteration energy 9 (0.16419923444501144,-0.0041505969109108115)
|
|
Iteration energy 10 (0.16419916636961712,-0.004150635921746637)
|
|
value, zeta: 16 (0.14691848968748775,-0.005119872631854108) (-0.34433522739659894,0.011694988017093965) 1
|
|
XC-DFT energy 16 -0.8265853016282303
|
|
H-DFT energy 16 5.26337484888803 (5.263374890827979,0.)
|
|
GW-PERT energy 16 5.41179981262583
|
|
Iteration energy 1 (0.1643806940235445,-0.0039092239636207005)
|
|
Iteration energy 2 (0.1641860794303,-0.0040287924652988305)
|
|
Iteration energy 3 (0.16425755715753834,-0.00398493456440617)
|
|
Iteration energy 4 (0.16423130472512323,-0.004001025045946266)
|
|
Iteration energy 5 (0.16424094671890913,-0.003995122266690826)
|
|
Iteration energy 6 (0.16423740540444143,-0.003997287755033843)
|
|
Iteration energy 7 (0.16423870605848018,-0.003996493334898404)
|
|
Iteration energy 8 (0.16423822835433843,-0.003996784772688389)
|
|
Iteration energy 9 (0.16423840380541438,-0.003996677857241199)
|
|
Iteration energy 10 (0.1642383393658023,-0.003996717079702908)
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|
value, zeta: 17 (-0.3358523267078703,0.0029843084866602865) (-0.32582220188078614,-0.04434451569021092) 1
|
|
XC-DFT energy 17 -0.6696558184284294
|
|
H-DFT energy 17 -0.17655865048358635 (-0.17655864839708282,0.)
|
|
GW-PERT energy 17 7.093356662306679
|
|
Iteration energy 1 (-0.34396711015256215,0.0013139314655825074)
|
|
Iteration energy 2 (-0.3439410921231769,0.0013547263076982285)
|
|
Iteration energy 3 (-0.3439476370871577,0.001339734965119202)
|
|
Iteration energy 4 (-0.3439462393421405,0.0013450855207486206)
|
|
Iteration energy 5 (-0.34394642489788996,0.0013432251726353678)
|
|
Iteration energy 6 (-0.34394646071506957,0.0013438562099691714)
|
|
Iteration energy 7 (-0.3439464155844242,0.001343647350579083)
|
|
Iteration energy 8 (-0.34394644163456134,0.0013437147293195034)
|
|
Iteration energy 9 (-0.34394642939320563,0.0013436935967009594)
|
|
Iteration energy 10 (-0.3439464345921349,0.0013437000107356656)
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|
value, zeta: 18 (-0.33436979879301953,0.0033975912737270048) (-0.32686335893832547,-0.03776803079803004) 1
|
|
XC-DFT energy 18 -0.6696558184551326
|
|
H-DFT energy 18 -0.1765586496329225 (-0.17655864839708282,0.)
|
|
GW-PERT energy 18 7.108353511925193
|
|
Iteration energy 1 (-0.34287895517848666,0.0017032619374231783)
|
|
Iteration energy 2 (-0.34284794710927413,0.0017485754590709501)
|
|
Iteration energy 3 (-0.34285625929258057,0.001731914927533773)
|
|
Iteration energy 4 (-0.34285424077184834,0.001737897231317384)
|
|
Iteration energy 5 (-0.34285464105157065,0.0017357940256796794)
|
|
Iteration energy 6 (-0.34285460424734593,0.0017365190879862352)
|
|
Iteration energy 7 (-0.342854582945695,0.0017362738269975225)
|
|
Iteration energy 8 (-0.3428546014884317,0.001736355222386854)
|
|
Iteration energy 9 (-0.3428545914806671,0.001736328742191276)
|
|
Iteration energy 10 (-0.3428545960717946,0.001736337172367028)
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|
value, zeta: 19 (-0.3343789700516213,0.0027389746886350153) (-0.32301851732706793,-0.036599684135850095) 1
|
|
XC-DFT energy 19 -0.6696556378820301
|
|
H-DFT energy 19 -0.17656109155127972 (-0.17656109395567413,0.)
|
|
GW-PERT energy 19 7.1090845663941336
|
|
Iteration energy 1 (-0.34283007849525354,0.0012408255247013111)
|
|
Iteration energy 2 (-0.3427972476317321,0.0012828503346028614)
|
|
Iteration energy 3 (-0.3428062758728327,0.0012674198475659537)
|
|
Iteration energy 4 (-0.3428039665551164,0.0012729502830738093)
|
|
Iteration energy 5 (-0.3428044864376274,0.0012710095690829648)
|
|
Iteration energy 6 (-0.34280440051763106,0.0012716776022743126)
|
|
Iteration energy 7 (-0.3428043991837445,0.0012714518128885688)
|
|
Iteration energy 8 (-0.3428044097260524,0.0012715267691438548)
|
|
Iteration energy 9 (-0.3428044028708404,0.0012715023373290057)
|
|
Iteration energy 10 (-0.3428044062411947,0.001271510147897087)
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|
value, zeta: 20 (-0.3354242246709652,0.0030671889534843177) (-0.3259913642286805,-0.04588370688981755) 1
|
|
XC-DFT energy 20 -0.6696556378776299
|
|
H-DFT energy 20 -0.1765610921393172 (-0.17656109395567413,0.)
|
|
GW-PERT energy 20 7.097739353946989
|
|
Iteration energy 1 (-0.3436456722532364,0.0013325858750995456)
|
|
Iteration energy 2 (-0.3436197833322637,0.001374846347234962)
|
|
Iteration energy 3 (-0.3436261388786889,0.0013593216186912616)
|
|
Iteration energy 4 (-0.34362485832898,0.0013648535260824685)
|
|
Iteration energy 5 (-0.3436249858453408,0.0013629357761871103)
|
|
Iteration energy 6 (-0.3436250473553897,0.0013635834255007473)
|
|
Iteration energy 7 (-0.3436249916442751,0.0013633703829669663)
|
|
Iteration energy 8 (-0.34362502182348154,0.0013634385366777801)
|
|
Iteration energy 9 (-0.3436250080404885,0.001363417404699141)
|
|
Iteration energy 10 (-0.3436250137926738,0.0013634237166957053)
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|
value, zeta: 21 (-0.33611062743738485,0.0027988119758137198) (-0.32494841810039904,-0.045688186565990746) 1
|
|
XC-DFT energy 21 -0.6696556379390806
|
|
H-DFT energy 21 -0.1765610896590573 (-0.17656109395567413,0.)
|
|
GW-PERT energy 21 7.090872435872805
|
|
Iteration energy 1 (-0.34414788629464177,0.0011593301428159536)
|
|
Iteration energy 2 (-0.34412250029255276,0.0011989287979646268)
|
|
Iteration energy 3 (-0.3441288240031062,0.0011843801300974455)
|
|
Iteration energy 4 (-0.34412750065969294,0.0011895639700342797)
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|
Iteration energy 5 (-0.34412766260264616,0.0011877669012761854)
|
|
Iteration energy 6 (-0.3441277052874618,0.0011883739306800395)
|
|
Iteration energy 7 (-0.34412765844459325,0.0011881741180705535)
|
|
Iteration energy 8 (-0.3441276847817177,0.0011882381265176517)
|
|
Iteration energy 9 (-0.3441276725721041,0.0011882182310217343)
|
|
Iteration energy 10 (-0.3441276777067223,0.0011882241987834496)
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|
value, zeta: 22 (-0.33695147490331745,0.0026235776679429113) (-0.3249033125448363,-0.051927795592955996) 1
|
|
XC-DFT energy 22 -0.6696551880030623
|
|
H-DFT energy 22 -0.17656755742229077 (-0.17656755631257345,0.)
|
|
GW-PERT energy 22 7.082211791384708
|
|
Iteration energy 1 (-0.3447745835259766,0.0009416363855182935)
|
|
Iteration energy 2 (-0.34475281714480843,0.000979302474276661)
|
|
Iteration energy 3 (-0.3447577942162276,0.0009654867436746789)
|
|
Iteration energy 4 (-0.3447569676241859,0.0009703743711572399)
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|
Iteration energy 5 (-0.3447569497214524,0.0009687011683284508)
|
|
Iteration energy 6 (-0.34475705580543026,0.0009692559562464453)
|
|
Iteration energy 7 (-0.3447569873605789,0.0009690779973274971)
|
|
Iteration energy 8 (-0.34475702074915304,0.0009691330213495164)
|
|
Iteration energy 9 (-0.34475700636401435,0.0009691167398664102)
|
|
Iteration energy 10 (-0.3447570121173411,0.0009691212878771699)
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|
value, zeta: 23 (-0.3474090815112212,-0.0030048644642129696) (-0.3438559369081602,-0.05806223967394509) 1
|
|
XC-DFT energy 23 -0.738597513819375
|
|
H-DFT energy 23 2.2113987104484614 (2.2113986623704576,0.)
|
|
GW-PERT energy 23 8.909971148596144
|
|
Iteration energy 1 (-0.35440844489597834,-0.0031267859458962988)
|
|
Iteration energy 2 (-0.3543816566725157,-0.0031058034022072717)
|
|
Iteration energy 3 (-0.35438973581698896,-0.003114889980387364)
|
|
Iteration energy 4 (-0.3543874752747997,-0.003111179684992707)
|
|
Iteration energy 5 (-0.3543880332444295,-0.003112628421577196)
|
|
Iteration energy 6 (-0.35438792953336284,-0.0031120834638685146)
|
|
Iteration energy 7 (-0.354387931216418,-0.0031122816793128782)
|
|
Iteration energy 8 (-0.3543879432750075,-0.0031122118832226237)
|
|
Iteration energy 9 (-0.35438793458098444,-0.0031122356525735695)
|
|
Iteration energy 10 (-0.35438793915461775,-0.0031122278505956585)
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|
value, zeta: 24 (-0.3454926881265711,-0.0017247642586447898) (-0.3472700229091139,-0.049623980522745664) 1
|
|
XC-DFT energy 24 -0.7385975137390192
|
|
H-DFT energy 24 2.2113987073613273 (2.2113986623704576,0.)
|
|
GW-PERT energy 24 8.929426666366028
|
|
Iteration energy 1 (-0.3529904782060858,-0.002113935489588256)
|
|
Iteration energy 2 (-0.352959576340395,-0.0020873539746964626)
|
|
Iteration energy 3 (-0.35296907961194723,-0.002098546987888819)
|
|
Iteration energy 4 (-0.3529663265740218,-0.0020940307131317587)
|
|
Iteration energy 5 (-0.352967052609338,-0.0020957922625901015)
|
|
Iteration energy 6 (-0.3529668931696889,-0.0020951247037478554)
|
|
Iteration energy 7 (-0.35296691242298217,-0.0020953711868840486)
|
|
Iteration energy 8 (-0.35296691941057395,-0.002095282401983367)
|
|
Iteration energy 9 (-0.352966911939584,-0.002095313601243584)
|
|
Iteration energy 10 (-0.3529669163495439,-0.002095302919324679)
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|
value, zeta: 25 (-0.34778406692919817,-0.0037299081028907694) (-0.3407794908063575,-0.05957916801734384) 1
|
|
XC-DFT energy 25 -0.7385975137839579
|
|
H-DFT energy 25 2.211398709287317 (2.2113986623704576,0.)
|
|
GW-PERT energy 25 8.906392526739669
|
|
Iteration energy 1 (-0.3546702940082557,-0.0036785188598814217)
|
|
Iteration energy 2 (-0.3546438055172967,-0.003659952064512126)
|
|
Iteration energy 3 (-0.3546518284328004,-0.00366814059402)
|
|
Iteration energy 4 (-0.35464956500420824,-0.003664766754584367)
|
|
Iteration energy 5 (-0.354650134497588,-0.003666089165039868)
|
|
Iteration energy 6 (-0.3546500219586938,-0.003665591461046197)
|
|
Iteration energy 7 (-0.3546500288485487,-0.0036657721673724053)
|
|
Iteration energy 8 (-0.354650038182307,-0.003665708762428596)
|
|
Iteration energy 9 (-0.354650030813255,-0.003665730246437862)
|
|
Iteration energy 10 (-0.3546500347756746,-0.00366572323998135)
|
|
value, zeta: 26 (-0.39813237346039626,-0.010033694039044215) (-0.34353135665771656,-0.0933302327643061) 1
|
|
XC-DFT energy 26 -0.7965792524959168
|
|
H-DFT energy 26 4.9504082856646985 (4.950408268134492,0.)
|
|
GW-PERT energy 26 9.64541981397638
|
|
Iteration energy 1 (-0.4063519802281782,-0.008951527556393966)
|
|
Iteration energy 2 (-0.40631326856909944,-0.008935830000148096)
|
|
Iteration energy 3 (-0.4063253623311542,-0.00894516087609061)
|
|
Iteration energy 4 (-0.4063220189337697,-0.008940686493370605)
|
|
Iteration energy 5 (-0.40632275715319977,-0.0089425908651573)
|
|
Iteration energy 6 (-0.40632268415931155,-0.008941847585251982)
|
|
Iteration energy 7 (-0.4063226368721184,-0.008942116560330525)
|
|
Iteration energy 8 (-0.40632267994434346,-0.008942026463060797)
|
|
Iteration energy 9 (-0.4063226559244611,-0.008942053967970827)
|
|
Iteration energy 10 (-0.40632266708628356,-0.008942046638893954)
|
|
value, zeta: 27 (-0.434423699258775,0.02148484193533698) (-0.572819602782938,-0.055301509009775554) 1
|
|
XC-DFT energy 27 -0.5943495349827251
|
|
H-DFT energy 27 -2.5210012342390145 (-2.52100121014534,0.)
|
|
GW-PERT energy 27 13.740456811749533
|
|
Iteration energy 1 (-0.43224213308715387,0.013889837549440093)
|
|
Iteration energy 2 (-0.4322906719669322,0.013799267741004123)
|
|
Iteration energy 3 (-0.4322704694087549,0.013853055814708803)
|
|
Iteration energy 4 (-0.43227768993770044,0.013821750679671146)
|
|
Iteration energy 5 (-0.43227600317711057,0.013839635160107944)
|
|
Iteration energy 6 (-0.4322756156559914,0.01382959811956741)
|
|
Iteration energy 7 (-0.4322765726514722,0.013835132378356096)
|
|
Iteration energy 8 (-0.43227563301972216,0.013832135831262554)
|
|
Iteration energy 9 (-0.43227637538308733,0.013833727153281211)
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Iteration energy 10 (-0.4322758462650993,0.013832900072793669)
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|
value, zeta: 28 (-0.39405900317089754,-0.02532824660987862) (-0.2791877171071631,-0.10851815626503636) 1
|
|
XC-DFT energy 28 -0.7396537793876615
|
|
H-DFT energy 28 2.0860140358629624 (2.086013935718454,0.)
|
|
GW-PERT energy 28 14.46323973803433
|
|
Iteration energy 1 (-0.40663046708401085,-0.022735152349648145)
|
|
Iteration energy 2 (-0.40653962557044565,-0.02271469400770029)
|
|
Iteration energy 3 (-0.4065638306666664,-0.022731057284453533)
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|
Iteration energy 4 (-0.4065586286521563,-0.022723508362468874)
|
|
Iteration energy 5 (-0.4065592856429896,-0.02272630895153356)
|
|
Iteration energy 6 (-0.4065594138615224,-0.022725415488205374)
|
|
Iteration energy 7 (-0.4065592742446804,-0.02272566190429487)
|
|
Iteration energy 8 (-0.4065593432145891,-0.022725605862579108)
|
|
Iteration energy 9 (-0.4065593166538526,-0.022725614352901758)
|
|
Iteration energy 10 (-0.40655932538576833,-0.022725614908696543)
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value, zeta: 29 (-0.3950588961482357,-0.02445521416149776) (-0.28404061006479053,-0.10969332849153818) 1
|
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XC-DFT energy 29 -0.7396537795150564
|
|
H-DFT energy 29 2.086014040231119 (2.086014138459063,0.)
|
|
GW-PERT energy 29 14.451494004742461
|
|
Iteration energy 1 (-0.4074901349204639,-0.02193366070035085)
|
|
Iteration energy 2 (-0.4073995717261526,-0.021911605899318173)
|
|
Iteration energy 3 (-0.40742392845959663,-0.021928642605603364)
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|
Iteration energy 4 (-0.40741866332652943,-0.021920760514674013)
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Iteration energy 5 (-0.40741931535711684,-0.021923712139971865)
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Iteration energy 6 (-0.4074194633083261,-0.021922759602868932)
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|
Iteration energy 7 (-0.40741930907469515,-0.02192302551498819)
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Iteration energy 8 (-0.4074193856876033,-0.021922964356029487)
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Iteration energy 9 (-0.40741935584251326,-0.021922973659845905)
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Iteration energy 10 (-0.40741936578783344,-0.021922974350316655)
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value, zeta: 30 (-0.4662846353077639,-0.04715535908211864) (-0.29981422155191173,-0.14521573334708862) 1
|
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XC-DFT energy 30 -0.7753825590660082
|
|
H-DFT energy 30 3.7752618740087365 (3.7752620675069313,0.)
|
|
GW-PERT energy 30 16.323868010711486
|
|
Iteration energy 1 (-0.4766156611544451,-0.037734333164589046)
|
|
Iteration energy 2 (-0.4765492927137422,-0.03782151607695142)
|
|
Iteration energy 3 (-0.4765826259402226,-0.03780351467565397)
|
|
Iteration energy 4 (-0.4765695597204127,-0.03780443378495485)
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Iteration energy 5 (-0.47657380662708576,-0.03780600676272519)
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Iteration energy 6 (-0.4765726930534062,-0.037804905896278884)
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Iteration energy 7 (-0.4765728869117071,-0.037805411406247644)
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Iteration energy 8 (-0.4765728979029847,-0.037805224535391244)
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Iteration energy 9 (-0.47657286780339997,-0.03780528183367804)
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Iteration energy 10 (-0.4765728854524015,-0.03780526807501339)
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value, zeta: 31 (-0.46612695773089063,-0.04758623325535655) (-0.2992343094685601,-0.14629001418162363) 1
|
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XC-DFT energy 31 -0.7753825567229851
|
|
H-DFT energy 31 3.7752618049992956 (3.775261662025714,0.)
|
|
GW-PERT energy 31 16.324623175252565
|
|
Iteration energy 1 (-0.4765620855823684,-0.03809865518210286)
|
|
Iteration energy 2 (-0.47649426602728057,-0.038186453491664496)
|
|
Iteration energy 3 (-0.4765282103225774,-0.03816858779976676)
|
|
Iteration energy 4 (-0.4765149677436749,-0.03816932894306854)
|
|
Iteration energy 5 (-0.4765192389327225,-0.0381709987108416)
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|
Iteration energy 6 (-0.47651813560390865,-0.03816985983857304)
|
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Iteration energy 7 (-0.47651831894636015,-0.038170376546817535)
|
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Iteration energy 8 (-0.4765183355335597,-0.038170187700366974)
|
|
Iteration energy 9 (-0.4765183031811336,-0.03817024470792454)
|
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Iteration energy 10 (-0.47651832154733753,-0.03817023142821652)
|
|
value, zeta: 32 (-0.465140688716042,-0.04703489976061457) (-0.2989244357029341,-0.14370754832542468) 1
|
|
XC-DFT energy 32 -0.7753781133758924
|
|
H-DFT energy 32 3.775229684682949 (3.775229629009554,0.)
|
|
GW-PERT energy 32 16.33659246021179
|
|
Iteration energy 1 (-0.4756918755191992,-0.03775137628520996)
|
|
Iteration energy 2 (-0.475622546458901,-0.03783723931981565)
|
|
Iteration energy 3 (-0.47565645023068426,-0.037820053543841964)
|
|
Iteration energy 4 (-0.4756433720400279,-0.03782066589891494)
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|
Iteration energy 5 (-0.4756475672626158,-0.037822320042831724)
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|
Iteration energy 6 (-0.47564648280043537,-0.037821208025893255)
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|
Iteration energy 7 (-0.47564666649829296,-0.03782171050574239)
|
|
Iteration energy 8 (-0.47564667973210606,-0.03782152670487057)
|
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Iteration energy 9 (-0.47564664962321185,-0.03782158258111771)
|
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Iteration energy 10 (-0.4756466669718122,-0.03782156927760449)
|
|
QUASI-PARTICLES ENERGIES IN Ev, Spin: 1 1
|
|
State: 1DFT : -5.83560 GW-PERT : -5.53122 GW : -5.53468 HF-pert : -12.12638
|
|
State: 2DFT : -1.69356 GW-PERT : -1.96596 GW : -1.96449 HF-pert : -6.47993
|
|
State: 3DFT : -1.69356 GW-PERT : -1.96366 GW : -1.96222 HF-pert : -6.47993
|
|
State: 4DFT : -1.69355 GW-PERT : -1.98692 GW : -1.98525 HF-pert : -6.47993
|
|
State: 5DFT : -1.69355 GW-PERT : -1.97180 GW : -1.97026 HF-pert : -6.47993
|
|
State: 6DFT : -1.69355 GW-PERT : -1.97616 GW : -1.97453 HF-pert : -6.47993
|
|
State: 7DFT : -1.69354 GW-PERT : -1.99992 GW : -1.99801 HF-pert : -6.47992
|
|
State: 8DFT : 3.20443 GW-PERT : 2.71580 GW : 2.71860 HF-pert : 0.11083
|
|
State: 9DFT : 3.20443 GW-PERT : 2.71490 GW : 2.71772 HF-pert : 0.11083
|
|
State: 10DFT : 3.20443 GW-PERT : 2.72536 GW : 2.72801 HF-pert : 0.11083
|
|
State: 11DFT : 3.20444 GW-PERT : 2.71848 GW : 2.72125 HF-pert : 0.11084
|
|
State: 12DFT : 3.20444 GW-PERT : 2.71124 GW : 2.71412 HF-pert : 0.11084
|
|
State: 13DFT : 3.20444 GW-PERT : 2.73089 GW : 2.73350 HF-pert : 0.11084
|
|
State: 14DFT : 6.07889 GW-PERT : 5.41124 GW : 5.41653 HF-pert : 3.18250
|
|
State: 15DFT : 6.07889 GW-PERT : 5.41123 GW : 5.41654 HF-pert : 3.18250
|
|
State: 16DFT : 6.07889 GW-PERT : 5.41180 GW : 5.41707 HF-pert : 3.18250
|
|
State: 17DFT : 6.75583 GW-PERT : 7.09336 GW : 7.09235 HF-pert : 11.77198
|
|
State: 18DFT : 6.75583 GW-PERT : 7.10835 GW : 7.10720 HF-pert : 11.77198
|
|
State: 19DFT : 6.75583 GW-PERT : 7.10908 GW : 7.10789 HF-pert : 11.77198
|
|
State: 20DFT : 6.75583 GW-PERT : 7.09774 GW : 7.09672 HF-pert : 11.77198
|
|
State: 21DFT : 6.75583 GW-PERT : 7.09087 GW : 7.08988 HF-pert : 11.77198
|
|
State: 22DFT : 6.75583 GW-PERT : 7.08221 GW : 7.08132 HF-pert : 11.77198
|
|
State: 23DFT : 8.64344 GW-PERT : 8.90997 GW : 8.90910 HF-pert : 13.73080
|
|
State: 24DFT : 8.64344 GW-PERT : 8.92943 GW : 8.92844 HF-pert : 13.73080
|
|
State: 25DFT : 8.64344 GW-PERT : 8.90639 GW : 8.90554 HF-pert : 13.73080
|
|
State: 26DFT : 9.35741 GW-PERT : 9.64542 GW : 9.64427 HF-pert : 15.17258
|
|
State: 27DFT : 13.77167 GW-PERT : 13.74046 GW : 13.74146 HF-pert : 19.62287
|
|
State: 28DFT : 13.98536 GW-PERT : 14.46324 GW : 14.46022 HF-pert : 19.99174
|
|
State: 29DFT : 13.98536 GW-PERT : 14.45149 GW : 14.44852 HF-pert : 19.99174
|
|
State: 30DFT : 16.10896 GW-PERT : 16.32387 GW : 16.32348 HF-pert : 22.80759
|
|
State: 31DFT : 16.10896 GW-PERT : 16.32462 GW : 16.32423 HF-pert : 22.80759
|
|
State: 32DFT : 16.10901 GW-PERT : 16.33659 GW : 16.33610 HF-pert : 22.80760
|
|
IMAGINARY ENERGIES IN Ev:
|
|
State: 1 GW (Im) : 0.25702
|
|
State: 2 GW (Im) : 0.00293
|
|
State: 3 GW (Im) : 0.00392
|
|
State: 4 GW (Im) : 0.00182
|
|
State: 5 GW (Im) : 0.00818
|
|
State: 6 GW (Im) : 0.01578
|
|
State: 7 GW (Im) : 0.02355
|
|
State: 8 GW (Im) : -0.10312
|
|
State: 9 GW (Im) : -0.10166
|
|
State: 10 GW (Im) : -0.09977
|
|
State: 11 GW (Im) : -0.09780
|
|
State: 12 GW (Im) : -0.09956
|
|
State: 13 GW (Im) : -0.09794
|
|
State: 14 GW (Im) : -0.05531
|
|
State: 15 GW (Im) : -0.05647
|
|
State: 16 GW (Im) : -0.05438
|
|
State: 17 GW (Im) : 0.01828
|
|
State: 18 GW (Im) : 0.02362
|
|
State: 19 GW (Im) : 0.01730
|
|
State: 20 GW (Im) : 0.01855
|
|
State: 21 GW (Im) : 0.01617
|
|
State: 22 GW (Im) : 0.01319
|
|
State: 23 GW (Im) : -0.04234
|
|
State: 24 GW (Im) : -0.02851
|
|
State: 25 GW (Im) : -0.04987
|
|
State: 26 GW (Im) : -0.12166
|
|
State: 27 GW (Im) : 0.18821
|
|
State: 28 GW (Im) : -0.30920
|
|
State: 29 GW (Im) : -0.29828
|
|
State: 30 GW (Im) : -0.51437
|
|
State: 31 GW (Im) : -0.51933
|
|
State: 32 GW (Im) : -0.51459
|
|
Stopping MPI environment
|