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zwj464330808木蟲(chóng) (小有名氣)
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[求助]
在優(yōu)化晶格常數(shù)時(shí)，vasp運(yùn)行錯(cuò)誤。 已有1人參與
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日志文件提示如下： VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 60 VERY BAD NEWS! internal error in subroutine SGRCON: Found some non-integer element in rotation matrix 3 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 60 VERY BAD NEWS! internal error in subroutine SGRCON: Found some non-integer element in rotation matrix 3 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 60 VERY BAD NEWS! internal error in subroutine SGRCON: Found some non-integer element in rotation matrix 3 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 60 VERY BAD NEWS! internal error in subroutine SGRCON: Found some non-integer element in rotation matrix 3 mpdallexit: cannot connect to local mpd (/tmp/mpd2.console_nium); possible causes: 1. no mpd is running on this host 2. an mpd is running but was started without a "console" (-n option) 四個(gè)輸入文件 incar： SYSTEM = TiO2 ISTART=0 ICHARG=2 ISMEAR=-5 GGA=PE ENCUT=500 EDIFF=1E-06 EDIFFG=-1E-03 NSW=200 IBRION=2 POTIM=0.2 PREC=Accurate ISIF=3 kpoints： Automatic Generation 0 Monkhorst-Pack 6 6 5 0 0 0 poscar： TiO2 1.000 -1.887999999999999 1.888000000000001 4.743000000000000 1.888000000000001 -1.888000000000000 4.743000000000000 1.888000000000000 1.888000000000000 -4.743000000000000 4 2 Direct 0.2079999999999999 0.2079999999999999 -0.0000000000000000 0.9579999999999997 0.4579999999999998 0.4999999999999999 0.5420000000000002 1.0420000000000000 0.5000000000000000 0.7920000000000000 0.7920000000000000 0.9999999999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.7499999999999999 0.2500000000000000 0.4999999999999999 |
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