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Fashion_ke

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应助: 1 (幼儿园)
帖子: 7
在线: 2.1小时
虫号: 5269796
注册: 2016-11-22
专业: 金属基复合材料

[交流] 计算静态能的时候结果中出现了错误，但是仍然有结果，这个值还可以用吗？

如题，得到的结果前面有一堆very bad news,但是最后还是出来了一个数值，不知道这个值还对不对，求助各位，谢谢！

结果如下：

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...    96

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...    96
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
Total vdW correction in eV:    27.5520532
DAV: 1    0.583245362111E+03 0.58325E+03 -0.23373E+04  2724 0.514E+02
DAV: 2 -0.210279963280E+02 -0.60427E+03 -0.58536E+03  3204 0.127E+02
DAV: 3 -0.112811298224E+03 -0.91783E+02 -0.91210E+02  2640 0.520E+01
DAV: 4 -0.116454260156E+03 -0.36430E+01 -0.36148E+01  2784 0.132E+01
DAV: 5 -0.116591551115E+03 -0.13729E+00 -0.13693E+00  3360 0.231E+00 0.197E+01
Total vdW correction in eV:    27.8084166
RMM: 6 -0.113739859164E+03 0.28517E+01 -0.24929E+00  2192 0.299E+00 0.120E+01
Total vdW correction in eV:    28.4396087
RMM: 7 -0.112264849204E+03 0.14750E+01 -0.70625E+00  2256 0.504E+00 0.107E+00
Total vdW correction in eV:    28.4947076
RMM: 8 -0.112263634942E+03 0.12143E-02 -0.19102E-01  2559 0.123E+00 0.342E-01
Total vdW correction in eV:    28.5185714
RMM: 9 -0.112268847924E+03 -0.52130E-02 -0.30722E-02  2944 0.406E-01 0.304E-01
Total vdW correction in eV:    28.5305292
RMM:  10 -0.112266353796E+03 0.24941E-02 -0.20333E-03  2756 0.106E-01 0.204E-01
Total vdW correction in eV:    28.6282206
RMM:  11 -0.112119215724E+03 0.14714E+00 -0.28828E-02  2333 0.300E-01 0.281E-01
Total vdW correction in eV:    28.6360582
RMM:  12 -0.112128483738E+03 -0.92680E-02 -0.29730E-03  2414 0.143E-01 0.252E-01
Total vdW correction in eV:    28.6381179
RMM:  13 -0.112168778820E+03 -0.40295E-01 -0.66955E-03  2298 0.206E-01 0.149E-01
Total vdW correction in eV:    28.6364893
RMM:  14 -0.112170489048E+03 -0.17102E-02 -0.42676E-04  2560 0.547E-02 0.126E-01
Total vdW correction in eV:    28.6305428
RMM:  15 -0.112173206704E+03 -0.27177E-02 -0.21456E-03  2346 0.950E-02 0.445E-02
Total vdW correction in eV:    28.6306143
RMM:  16 -0.112173120953E+03 0.85751E-04 -0.49871E-05  2276 0.198E-02 0.229E-02
Total vdW correction in eV:    28.6301889
RMM:  17 -0.112173640352E+03 -0.51940E-03 -0.23387E-04  2331 0.293E-02 0.222E-02
Total vdW correction in eV:    28.6288566
RMM:  18 -0.112173874727E+03 -0.23437E-03 -0.60459E-05  1808 0.132E-02 0.161E-02
Total vdW correction in eV:    28.6289694
RMM:  19 -0.112173998851E+03 -0.12412E-03 -0.49744E-05  1823 0.101E-02 0.267E-03
Total vdW correction in eV:    28.6290439
RMM:  20 -0.112174067265E+03 -0.68414E-04 -0.13016E-05  1337 0.506E-03 0.366E-03
Total vdW correction in eV:    28.6291191
RMM:  21 -0.112174105586E+03 -0.38321E-04 -0.58533E-06  1339 0.424E-03 0.265E-03
Total vdW correction in eV:    28.6290901
RMM:  22 -0.112174106837E+03 -0.12503E-05 -0.62604E-07 742 0.215E-03
Total vdW correction in eV:    28.6288731
Total vdW correction in eV:    28.6288722
1 F= -.11217411E+03 E0= -.11217411E+03  d E =-.416434E-07

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