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[求助]
我在MS计算声子时遇到这个问题，请问高手们这个怎么解决？
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95 -1.12614406E+004 -5.09287173E-003 484.42 <-- SCF 96 -1.12614151E+004 -2.12562616E-003 489.48 <-- SCF 97 -1.12614240E+004 7.44948721E-004 494.53 <-- SCF 98 -1.12614497E+004 2.14035386E-003 499.47 <-- SCF 99 -1.12614084E+004 -3.44222360E-003 504.50 <-- SCF 100 -1.12614935E+004 7.09406969E-003 509.48 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -11261.49353069 eV (energy not corrected for finite basis set) **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing model to 33.check Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 |
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2楼2012-04-10 23:15:35
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3楼2012-11-29 09:55:18
