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[求助]
各位大牛们进来帮帮小弟MS 收敛
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MS-castep- GeomOpt 设置scf tolerence 2.0e-6，max scf 300 结果如下： 297 -1.88892255E+004 4.90628494E+000 5.74820448E-006 69574.14 <-- SCF 298 -1.88892256E+004 4.90628472E+000 5.78251894E-006 69713.28 <-- SCF 299 -1.88892257E+004 4.90628502E+000 5.72796669E-006 69852.44 <-- SCF 300 -1.88892259E+004 4.90628116E+000 5.65491769E-006 69990.55 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -18889.17422662 eV Current free energy (E-TS) = -18889.22587345 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -18889.20005003 eV **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing model to TiO2_rutile.check Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep 我把max scf 加到500，结果如下： 498 -1.88892400E+004 4.90606496E+000 1.13362865E-006 94744.62 <-- SCF 499 -1.88892401E+004 4.90607876E+000 1.16710501E-006 94862.27 <-- SCF 500 -1.88892401E+004 4.90607767E+000 1.16612280E-006 94979.50 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -18889.18842739 eV Current free energy (E-TS) = -18889.24008885 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -18889.21425812 eV **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing model to 500.check Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep 是嘛原因啊，期待高手的解决啊 [ Last edited by dfy50 on 2011-12-8 at 09:12 ] |
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2楼2011-12-08 09:13:01
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