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标题: 请教高手这几种异质结结构合理吗？结构优化是不是难以收敛？ [打印本页]

作者
Author: wmg166 时间: 2022-12-5 10:34
标题: 请教高手这几种异质结结构合理吗？结构优化是不是难以收敛？
请教高手，这几种异质结结构合理吗？  哪种稳定些？哪种不稳定？用vasp进行结构优化，先提示：VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...    48

后来正常计算：  计算100多步，没有收敛，进行续算了40步，出现这样的提示，是不是很难收敛？？？？
DAV: 4 -0.677931417870E+03 0.23458E-01 -0.38717E-01 32448 0.813E-01 0.560E-01
DAV: 5 -0.677934532166E+03 -0.31143E-02 -0.44420E-01 36224 0.117E+00 0.455E-01
DAV: 6 -0.677916415758E+03 0.18116E-01 -0.60129E-02 30464 0.619E-01 0.148E-01
DAV: 7 -0.677916216733E+03 0.19903E-03 -0.63223E-03 31104 0.155E-01 0.774E-02
DAV: 8 -0.677916127850E+03 0.88883E-04 -0.14543E-03 29440 0.771E-02 0.397E-02
DAV: 9 -0.677916131599E+03 -0.37491E-05 -0.37411E-04 30784 0.397E-02 0.205E-02
DAV:  10 -0.677916128392E+03 0.32067E-05 -0.72965E-05 30016 0.174E-02 0.814E-03
DAV:  11 -0.677916128778E+03 -0.38594E-06 -0.15902E-05 34496 0.881E-03 0.428E-03
DAV:  12 -0.677916128905E+03 -0.12631E-06 -0.42507E-06 29376 0.433E-03
  44 F= -.67791613E+03 E0= -.67790809E+03  d E =-.130047E+00
trial-energy change: -0.130047  1 .order -0.130681 -0.247990 -0.013371
step: 0.3105(harm=  0.3102)  dis= 0.03643  next Energy=  -677.916516 (dE=-0.130E+00)
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.677916498231E+03 -0.36945E-03 -0.10149E-01 23808 0.664E-01 0.622E-02

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