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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？
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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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