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[求助]
Vasp计算体系总能量输出文件求助！
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本人做电极材料，用VASP计算总能量之前一切正常，可是在算全脱钠结构时大部分结果都出现了如下情况： 有几行free 和energy之间空格明显多一个，而且能量更低，请问这是什么情况？这一行数值代表什么？ free energy TOTEN = -198.52354639 eV free energy TOTEN = -198.52318298 eV free energy TOTEN = -198.52312014 eV free energy TOTEN = -198.52310344 eV free energy TOTEN = -208.47164751 eV free energy TOTEN = -198.54063827 eV free energy TOTEN = -198.54744231 eV free energy TOTEN = -198.54696108 eV free energy TOTEN = -198.54647926 eV free energy TOTEN = -198.54633031 eV free energy TOTEN = -198.54623030 eV free energy TOTEN = -198.54621071 eV free energy TOTEN = -198.54621203 eV free energy TOTEN = -208.48312148 eV free energy TOTEN = -198.54779783 eV free energy TOTEN = -198.57472229 eV free energy TOTEN = -198.57280337 eV free energy TOTEN = -198.57093803 eV free energy TOTEN = -198.57027491 eV free energy TOTEN = -198.56997894 eV free energy TOTEN = -198.56990240 eV free energy TOTEN = -198.56988411 eV free energy TOTEN = -208.47991064 eV free energy TOTEN = -198.55349813 eV free energy TOTEN = -198.56191382 eV free energy TOTEN = -198.56112719 eV free energy TOTEN = -198.56056431 eV free energy TOTEN = -198.56034255 eV free energy TOTEN = -198.56025837 eV free energy TOTEN = -198.56023452 eV free energy TOTEN = -198.56023591 eV free energy TOTEN = -208.48564584 eV free energy TOTEN = -198.55841258 eV free energy TOTEN = -198.55852664 eV free energy TOTEN = -198.55851870 eV free energy TOTEN = -198.55851277 eV free energy TOTEN = -198.55851294 eV free energy TOTEN = -198.55851427 eV free energy TOTEN = -198.55851557 eV free energy TOTEN = -198.55851646 eV free energy TOTEN = -208.48568504 eV free energy TOTEN = -198.56979074 eV free energy TOTEN = -198.57142976 eV free energy TOTEN = -198.57138270 eV free energy TOTEN = -198.57130335 eV free energy TOTEN = -198.57126557 eV free energy TOTEN = -198.57123309 eV free energy TOTEN = -198.57123998 eV free energy TOTEN = -198.57124459 eV free energy TOTEN = -208.49757069 eV free energy TOTEN = -198.58846413 eV free energy TOTEN = -198.60322160 eV free energy TOTEN = -198.60283078 eV free energy TOTEN = -198.60221117 eV free energy TOTEN = -198.60191173 eV free energy TOTEN = -198.60170422 eV free energy TOTEN = -198.60167903 eV free energy TOTEN = -198.60168132 eV free energy TOTEN = -208.52546063 eV free energy TOTEN = -198.57522906 eV free energy TOTEN = -198.63440730 eV free energy TOTEN = -198.63295914 eV free energy TOTEN = -198.63048894 eV free energy TOTEN = -198.62931932 eV free energy TOTEN = -198.62851882 eV free energy TOTEN = -198.62841072 eV free energy TOTEN = -198.62842345 eV free energy TOTEN = -208.54691624 eV free energy TOTEN = -198.63321916 eV free energy TOTEN = -198.63909358 eV free energy TOTEN = -198.63878270 eV 如果需要其他文件作证判断都可以提供，金币还能+ |
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