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xiao_ma523铁杆木虫 (著名写手)
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[求助]
MS中CASTEP计算结构优化时不收敛问题，请各位指教。。。
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刚开始学习使用 ms castep ，小白一只，在进行结构优化计算的时候，出现如下问题，烦请各位前辈们指教。。。。谢谢。。。 （计算函数选取为GGA-PBE；计算参数选择分别为：k-points：20×20×20；SCF设置：SCF tolerance：5.0e-7eV/atom，Max. SCF sysles: 100，Electronic minimizer：All B ands/EDFT http:// ![](\"https://muchongimg.xmcimg.com/data/oss/20130125/1485289_1359080114_909.jpg\") ）------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.05658475E+003 4.29446436E+001 40.51 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 1 -1.66908169E+003 2.06199975E+001 3.06248473E+002 201.90 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 2 -1.71727432E+003 1.54132235E+001 2.40963134E+001 368.41 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 3 -1.73512023E+003 1.31966544E+001 8.92295366E+000 505.40 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 4 -1.74004485E+003 1.24138206E+001 2.46230895E+000 636.64 <-- SCF 5 -1.74135250E+003 1.21899463E+001 6.53828871E-001 773.64 <-- SCF 6 -1.74205719E+003 1.20787843E+001 3.52340973E-001 907.32 <-- SCF 7 -1.74259344E+003 1.19953030E+001 2.68127227E-001 1037.62 <-- SCF 8 -1.74306614E+003 1.19286041E+001 2.36350991E-001 1177.77 <-- SCF 9 -1.74358796E+003 1.18488409E+001 2.60909149E-001 1298.85 <-- SCF 10 -1.74403744E+003 1.17938519E+001 2.24738643E-001 1421.06 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 11 -1.74455876E+003 1.17365970E+001 2.60662432E-001 1547.33 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 12 -1.74497637E+003 1.16890613E+001 2.08802683E-001 1672.85 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 13 -1.74535476E+003 1.16477635E+001 1.89198766E-001 1784.51 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 14 -1.74569639E+003 1.16017743E+001 1.70815013E-001 1896.44 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 15 -1.74603497E+003 1.15495874E+001 1.69286593E-001 2027.35 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 16 -1.74633929E+003 1.15088101E+001 1.52159230E-001 2140.21 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 17 -1.74664029E+003 1.14673428E+001 1.50503130E-001 2250.68 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 18 -1.74691967E+003 1.14291301E+001 1.39687296E-001 2383.77 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 19 -1.74716002E+003 1.13983485E+001 1.20175874E-001 2524.37 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 20 -1.74738725E+003 1.13643370E+001 1.13616354E-001 2637.47 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 21 -1.74764344E+003 1.13346137E+001 1.28091921E-001 2761.41 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 22 -1.74783115E+003 1.13112076E+001 9.38565737E-002 2880.58 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 23 -1.74801534E+003 1.12912355E+001 9.20978199E-002 3019.49 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive 24 -1.74815772E+003 1.12827309E+001 7.11860533E-002 3166.94 <-- SCF *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* predicted gradient is positive *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 *Warning* predicted gradient is positive *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 25 -1.74831435E+003 1.12683472E+001 7.83167816E-002 3295.82 <-- SCF *Warning* predicted gradient is positive *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 *Warning* predicted gradient is positive *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 *Warning* predicted gradient is positive *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 *Warning* predicted gradient is positive *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 *Warning* predicted gradient is positive *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 26 -1.74846036E+003 1.12568548E+001 7.30063648E-002 3429.77 <-- SCF *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 27 -1.74859810E+003 1.12399413E+001 6.88709270E-002 3565.08 <-- SCF 28 -1.74872556E+003 1.12249860E+001 6.37300369E-002 3706.03 <-- SCF 29 -1.74883372E+003 1.12156147E+001 5.40795198E-002 3822.78 <-- SCF *Warning* predicted gradient is positive 主要问题就是两个warning怎么才能解决： *Warning* predicted gradient is positive *Warning* step too small in line minimisation; setting to 2.220446049250313E-016 [ Last edited by xiao_ma523 on 2013-1-25 at 10:22 ] |
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xiao_ma523
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