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jdy19862002金蟲 (正式寫手)
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[求助]
在K點優(yōu)化完結(jié)構(gòu)以后，計算能帶出錯提示，請大家?guī)兔Γ?
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+ ================================================================= + + + + Band Structure Calculation: Progress report on root node + + + + There are 1 BS k-points. Root node contains 1 of them. + + + + BS Iteration: 1 of (up to) 60, Time: 286.03s. + + BS Iteration: 2 of (up to) 60, Time: 183.91s. + + BS Iteration: 3 of (up to) 60, Time: 217.36s. + + BS Iteration: 4 of (up to) 60, Time: 236.83s. + + BS Iteration: 5 of (up to) 60, Time: 247.04s. + + BS Iteration: 6 of (up to) 60, Time: 240.01s. + + BS Iteration: 7 of (up to) 60, Time: 230.99s. + + BS Iteration: 8 of (up to) 60, Time: 234.84s. + + BS Iteration: 9 of (up to) 60, Time: 243.84s. + + BS Iteration: 10 of (up to) 60, Time: 250.07s. + + BS Iteration: 11 of (up to) 60, Time: 258.55s. + + BS Iteration: 12 of (up to) 60, Time: 258.14s. + + BS Iteration: 13 of (up to) 60, Time: 261.74s. + + BS Iteration: 14 of (up to) 60, Time: 263.82s. + + BS Iteration: 15 of (up to) 60, Time: 260.85s. + + BS Iteration: 16 of (up to) 60, Time: 255.85s. + + BS Iteration: 17 of (up to) 60, Time: 246.21s. + + BS Iteration: 18 of (up to) 60, Time: 250.75s. + + BS Iteration: 19 of (up to) 60, Time: 234.42s. + + BS Iteration: 20 of (up to) 60, Time: 258.81s. + + BS Iteration: 21 of (up to) 60, Time: 267.88s. + + BS Iteration: 22 of (up to) 60, Time: 269.35s. + + BS Iteration: 23 of (up to) 60, Time: 264.92s. + + BS Iteration: 24 of (up to) 60, Time: 252.00s. + + BS Iteration: 25 of (up to) 60, Time: 252.30s. + + BS Iteration: 26 of (up to) 60, Time: 231.76s. + + BS Iteration: 27 of (up to) 60, Time: 265.33s. + + BS Iteration: 28 of (up to) 60, Time: 238.77s. + + BS Iteration: 29 of (up to) 60, Time: 259.79s. + + BS Iteration: 30 of (up to) 60, Time: 266.22s. + + BS Iteration: 31 of (up to) 60, Time: 273.45s. + + BS Iteration: 32 of (up to) 60, Time: 262.35s. + + BS Iteration: 33 of (up to) 60, Time: 275.48s. + + BS Iteration: 34 of (up to) 60, Time: 277.30s. + + BS Iteration: 35 of (up to) 60, Time: 282.69s. + + BS Iteration: 36 of (up to) 60, Time: 283.74s. + electronic_ideal_step_size: Error - the only valid stat. pt is a maximum. Current trace stack: electronic_ideal_step_size electronic_find_eigenstate band_structure_calculate_all run_band_structure check_elec_ground_state |
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