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[求助]
castep 计算晶面能不收敛是哪里出错呢 求大虾？？？？？？
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474 -1.48719062E+004 6.65029703E-004 723.36 <-- SCF 475 -1.48719174E+004 6.22556528E-004 724.80 <-- SCF 476 -1.48719121E+004 -2.98706919E-004 726.17 <-- SCF 477 -1.48719032E+004 -4.92460543E-004 727.50 <-- SCF 478 -1.48718891E+004 -7.82879672E-004 728.84 <-- SCF 479 -1.48718698E+004 -1.07221093E-003 730.21 <-- SCF 480 -1.48718528E+004 -9.46516735E-004 731.54 <-- SCF 481 -1.48718321E+004 -1.14713169E-003 732.86 <-- SCF 482 -1.48718160E+004 -8.92351316E-004 734.16 <-- SCF 483 -1.48717822E+004 -1.88135119E-003 735.53 <-- SCF 484 -1.48717709E+004 -6.27730487E-004 736.78 <-- SCF 485 -1.48717189E+004 -2.88546616E-003 738.20 <-- SCF 486 -1.48716918E+004 -1.50584989E-003 739.51 <-- SCF 487 -1.48716741E+004 -9.88059247E-004 740.74 <-- SCF 488 -1.48716573E+004 -9.31556780E-004 741.97 <-- SCF 489 -1.48716425E+004 -8.22753852E-004 743.19 <-- SCF 490 -1.48716364E+004 -3.37984045E-004 744.42 <-- SCF 491 -1.48716304E+004 -3.30596088E-004 745.62 <-- SCF 492 -1.48716239E+004 -3.65215977E-004 746.85 <-- SCF 493 -1.48716208E+004 -1.71038595E-004 748.07 <-- SCF 494 -1.48716014E+004 -1.07871046E-003 749.34 <-- SCF 495 -1.48715901E+004 -6.27318275E-004 750.54 <-- SCF 496 -1.48715793E+004 -5.98588082E-004 751.75 <-- SCF 497 -1.48715746E+004 -2.62608313E-004 752.95 <-- SCF 498 -1.48715691E+004 -3.02922404E-004 754.17 <-- SCF 499 -1.48715605E+004 -4.79539728E-004 755.39 <-- SCF 500 -1.48715544E+004 -3.41475620E-004 756.62 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -14871.55435052 eV (energy not corrected for finite basis set) **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing model to TiO2_anatase__1_0_1_.check Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep MPI Application rank 0 exited before MPI_Finalize() with status 1 |
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