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lsllx铁虫 (小有名气)
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[求助]
计算Ni2Si体性质的时候出现如下问题，The distance between some ions is very small已有3人参与
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Ni2Si的晶格常数是7.066 5.009 3.732；正交结构 You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection operators | | So try LREAL= Auto in the INCAR file. | | Mind: If you want to do an extremely accurate calculations keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Ceperly-Alder, standard interpolation ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small | | please check the nearest neigbor list in the OUTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING 这是在尝试encut的时候出现的，然后就是出不来体系的能量值。求助啊 我采用的赝势是把Si的赝势直接粘贴到Ni的赝势的end of data后面 Kpoint文件是： AUTO GRID 0 M 5 7 11 0 0 0 POSCAR文件是： Ni2Si 3.732000000000000 1.893000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.342000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 16 8 Direct 0.0630000000000000 0.3250000000000001 0.2500000000000000 0.2030000000000000 0.0420000000000000 0.7500000000000001 -0.0630000000000000 -0.3250000000000001 0.2500000000000000 -0.2030000000000000 -0.0420000000000000 0.7500000000000001 -0.0630000000000000 0.3250000000000001 -0.2500000000000000 -0.2030000000000000 0.0420000000000000 -0.7500000000000001 0.0630000000000000 -0.3250000000000001 -0.2500000000000000 0.2030000000000000 -0.0420000000000000 -0.7500000000000001 -0.0630000000000000 -0.3250000000000001 -0.2500000000000000 -0.2030000000000000 -0.0420000000000000 -0.7500000000000001 0.0630000000000000 0.3250000000000001 -0.2500000000000000 0.2030000000000000 0.0420000000000000 -0.7500000000000001 0.0630000000000000 -0.3250000000000001 0.2500000000000000 0.2030000000000000 -0.0420000000000000 0.7500000000000001 -0.0630000000000000 0.3250000000000001 0.2500000000000000 -0.2030000000000000 0.0420000000000000 0.7500000000000001 0.3860000000000000 0.2630000000000000 0.2500000000000000 -0.3860000000000000 -0.2630000000000000 0.2500000000000000 -0.3860000000000000 0.2630000000000000 -0.2500000000000000 0.3860000000000000 -0.2630000000000000 -0.2500000000000000 -0.3860000000000000 -0.2630000000000000 -0.2500000000000000 0.3860000000000000 0.2630000000000000 -0.2500000000000000 0.3860000000000000 -0.2630000000000000 0.2500000000000000 -0.3860000000000000 0.2630000000000000 0.2500000000000000 INCAR文件是： SYSTEM = ni2si BULK LWAVE=.FALSE. LCHARG=.FALSE. ISTART=0 ICHARG=2 ALGO=38 PREC=ACCURATE LPLANE = .TRUE. NPAR = 16 LSCALU = .FALSE. NSIM = 4 ISIF=4 NSW=50 IBRION=2 #ISPIN=2 ENCUT=$i（从300尝试到700） ISMEAR=-5 SIGMA=0.2 求大牛帮我看看有啥问题，我自己也在查书看看怎么解决，是不是这个晶体本身不能算？ |
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