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[求助]
石墨烯气体吸附计算 已有1人参与
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我的石墨烯吸附氢气，vasp计算后，吸附能-1.6ev，而文献里都是-0.14ev。为什么差距会这么大???? 跪求~~~~ 求助~~~~ 发自小木虫Android客户端 |
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9楼2021-07-09 15:01:28
2楼2021-07-02 10:59:45
3楼2021-07-06 15:03:43
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我是楼主 附上INCAR、KPOINTS、POSCAR，跪求各位大神相助 INCAR SYSTEM = name ENCUT = 500 PREC = Medium EDIFF = 1E-5 EDIFFG = -0.03 GGA = PE IVDW=12 ISYM = 0 LREAL = Auto ISPIN = 1 ISTART = 0 ICHARG = 2 ISMEAR = 0 SIGMA = 0.1 IBRION = 2 ISIF = 2 NSW = 300 POTIM = 0.2 NELMIN = 2 NELM = 60 LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4 KPOINTS Auto 0 Gamma 4 4 1 0.0 0.0 0.0 POSCAR GR-H2 1.0 7.3800001144 0.0000000000 0.0000000000 -3.6900000572 6.3912675790 0.0000000000 0.0000000000 0.0000000000 20.0000000000 C H 18 2 Direct 0.000000000 0.000000000 0.100070000 0.222080007 0.111040004 0.099950001 0.333279997 0.000000000 0.100100003 0.555519998 0.111040004 0.100050002 0.666729987 0.000000000 0.100100003 0.888960004 0.111040004 0.099950001 0.000000000 0.333270013 0.100100003 0.222169995 0.444339991 0.100010000 0.333270013 0.333279997 0.100100003 0.555519998 0.444480002 0.100050002 0.666670024 0.333330005 0.099679999 0.888960004 0.444480002 0.100050002 0.000000000 0.666729987 0.100100003 0.222169995 0.777830005 0.100010000 0.333339989 0.666670024 0.099650003 0.555660009 0.777830005 0.100010000 0.666719973 0.666729987 0.100100003 0.888960004 0.777920008 0.099950001 0.473239988 0.461169988 0.145899996 0.587270021 0.500790000 0.146090001 |
4楼2021-07-06 17:08:35