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giep2008木虫 (著名写手)
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【求助】结构优化出错的原因 请指点
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我在做结构优化时出错，错误的原因是说SCF迭代100次也没找到基态，也就是在寻找基态的过程中没有收敛. 具体错误显示如下，请高手给予指点，多谢！ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.95383436E+004 34748.56 <-- SCF 1 -3.95790813E+004 5.09221996E-001 35203.38 <-- SCF 2 -3.95821325E+004 3.81399646E-002 35579.36 <-- SCF 3 -3.95373613E+004 -5.59640280E-001 36069.08 <-- SCF 4 -3.94803226E+004 -7.12983470E-001 36401.22 <-- SCF 5 -3.94910687E+004 1.34325841E-001 36859.09 <-- SCF 6 -3.95450312E+004 6.74531812E-001 37235.17 <-- SCF 7 -3.95545764E+004 1.19313949E-001 37606.34 <-- SCF 8 -3.95553165E+004 9.25124428E-003 38022.95 <-- SCF 9 -3.95551268E+004 -2.37047675E-003 38402.23 <-- SCF 10 -3.95546817E+004 -5.56385632E-003 38800.88 <-- SCF 11 -3.95538903E+004 -9.89329962E-003 39181.68 <-- SCF 12 -3.95538161E+004 -9.27450693E-004 39576.22 <-- SCF 13 -3.95537793E+004 -4.59141298E-004 39886.59 <-- SCF 14 -3.95537410E+004 -4.79218836E-004 40221.79 <-- SCF 15 -3.95535636E+004 -2.21762638E-003 40564.07 <-- SCF 16 -3.95533398E+004 -2.79757220E-003 40917.29 <-- SCF 17 -3.95532941E+004 -5.70690012E-004 41133.26 <-- SCF 18 -3.95531564E+004 -1.72205297E-003 41428.90 <-- SCF 19 -3.95530613E+004 -1.18839846E-003 41783.42 <-- SCF 20 -3.95530650E+004 4.63026144E-005 42163.89 <-- SCF 21 -3.95532766E+004 2.64567702E-003 42512.81 <-- SCF 22 -3.95527872E+004 -6.11806903E-003 42844.27 <-- SCF 23 -3.95527351E+004 -6.51619716E-004 43222.57 <-- SCF 24 -3.95525502E+004 -2.31038982E-003 43596.83 <-- SCF 25 -3.95520442E+004 -6.32560266E-003 43937.31 <-- SCF 26 -3.95520770E+004 4.10086617E-004 44313.89 <-- SCF 27 -3.95522320E+004 1.93781199E-003 44673.20 <-- SCF 28 -3.95520424E+004 -2.37073210E-003 45031.12 <-- SCF 29 -3.95522140E+004 2.14562296E-003 45404.07 <-- SCF 30 -3.95522651E+004 6.38556093E-004 45785.25 <-- SCF 31 -3.95523457E+004 1.00755865E-003 46137.95 <-- SCF 32 -3.95525440E+004 2.47875044E-003 46514.14 <-- SCF 33 -3.95525560E+004 1.49849614E-004 46830.58 <-- SCF 34 -3.95526734E+004 1.46731940E-003 47189.25 <-- SCF 35 -3.95526584E+004 -1.87285405E-004 47520.20 <-- SCF 36 -3.95526262E+004 -4.02100049E-004 47841.12 <-- SCF 37 -3.95526835E+004 7.16231100E-004 48183.25 <-- SCF 38 -3.95521412E+004 -6.77867427E-003 48516.38 <-- SCF 39 -3.95522401E+004 1.23582508E-003 48863.91 <-- SCF 40 -3.95524974E+004 3.21701821E-003 49293.14 <-- SCF 41 -3.95528467E+004 4.36591375E-003 49637.24 <-- SCF 42 -3.95526215E+004 -2.81492373E-003 49999.47 <-- SCF 43 -3.95523212E+004 -3.75471486E-003 50325.44 <-- SCF 44 -3.95522757E+004 -5.68206110E-004 50668.93 <-- SCF 45 -3.95524645E+004 2.35971143E-003 51032.59 <-- SCF 46 -3.95525566E+004 1.15146224E-003 51459.50 <-- SCF 47 -3.95527015E+004 1.81120600E-003 51790.78 <-- SCF 48 -3.95527037E+004 2.76195173E-005 52102.78 <-- SCF 49 -3.95526985E+004 -6.44840546E-005 52438.39 <-- SCF 50 -3.95527121E+004 1.69666736E-004 52792.52 <-- SCF 51 -3.95524729E+004 -2.98967255E-003 53124.66 <-- SCF 52 -3.95525288E+004 6.98682335E-004 53418.96 <-- SCF 53 -3.95526336E+004 1.30934754E-003 53756.15 <-- SCF 54 -3.95526436E+004 1.25825277E-004 54059.95 <-- SCF 55 -3.95522928E+004 -4.38534544E-003 54405.64 <-- SCF 56 -3.95523055E+004 1.58616673E-004 54760.72 <-- SCF 57 -3.95521485E+004 -1.96194834E-003 55093.05 <-- SCF 58 -3.95521667E+004 2.26538664E-004 55367.71 <-- SCF 59 -3.95522298E+004 7.88711828E-004 55698.54 <-- SCF 60 -3.95522197E+004 -1.26164565E-004 55924.44 <-- SCF 61 -3.95524682E+004 3.10680683E-003 56285.29 <-- SCF 62 -3.95520632E+004 -5.06272461E-003 56631.68 <-- SCF 63 -3.95522584E+004 2.44047814E-003 57001.53 <-- SCF 64 -3.95525967E+004 4.22825436E-003 57335.64 <-- SCF 65 -3.95527855E+004 2.35998104E-003 57670.51 <-- SCF 66 -3.95528123E+004 3.35385677E-004 57942.82 <-- SCF 67 -3.95527288E+004 -1.04413173E-003 58272.08 <-- SCF 68 -3.95526414E+004 -1.09308728E-003 58597.27 <-- SCF 69 -3.95525886E+004 -6.59379234E-004 58915.43 <-- SCF 70 -3.95525685E+004 -2.51360601E-004 59280.59 <-- SCF 71 -3.95524818E+004 -1.08428973E-003 59643.01 <-- SCF 72 -3.95524445E+004 -4.65063846E-004 60011.11 <-- SCF 73 -3.95523261E+004 -1.48003234E-003 60351.39 <-- SCF 74 -3.95522866E+004 -4.94274816E-004 60609.59 <-- SCF 75 -3.95521696E+004 -1.46281690E-003 60954.01 <-- SCF 76 -3.95521770E+004 9.33577240E-005 61191.14 <-- SCF 77 -3.95522018E+004 3.09694419E-004 61449.09 <-- SCF 78 -3.95523154E+004 1.42011195E-003 61782.10 <-- SCF 79 -3.95523247E+004 1.16248949E-004 61989.19 <-- SCF 80 -3.95523684E+004 5.45471193E-004 62320.24 <-- SCF 81 -3.95525017E+004 1.66696026E-003 62690.99 <-- SCF 82 -3.95525759E+004 9.27512094E-004 63086.71 <-- SCF 83 -3.95526753E+004 1.24208757E-003 63429.61 <-- SCF 84 -3.95527263E+004 6.37749142E-004 63763.09 <-- SCF 85 -3.95527782E+004 6.49008562E-004 64056.98 <-- SCF 86 -3.95527626E+004 -1.94891425E-004 64311.55 <-- SCF 87 -3.95529698E+004 2.58952777E-003 64679.47 <-- SCF 88 -3.95525570E+004 -5.16064248E-003 65018.20 <-- SCF 89 -3.95526368E+004 9.98560540E-004 65390.93 <-- SCF 90 -3.95527877E+004 1.88539547E-003 65735.58 <-- SCF 91 -3.95527306E+004 -7.13596115E-004 66065.11 <-- SCF 92 -3.95527067E+004 -2.98526404E-004 66420.36 <-- SCF 93 -3.95527091E+004 3.00896870E-005 66707.17 <-- SCF 94 -3.95526949E+004 -1.77741131E-004 67002.77 <-- SCF 95 -3.95526891E+004 -7.22666432E-005 67332.48 <-- SCF 96 -3.95526789E+004 -1.27693805E-004 67543.17 <-- SCF 97 -3.95526784E+004 -6.41762616E-006 67745.29 <-- SCF 98 -3.95526722E+004 -7.70760811E-005 67947.65 <-- SCF 99 -3.95526843E+004 1.51206037E-004 68228.42 <-- SCF 100 -3.95526501E+004 -4.27268508E-004 68576.98 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -39552.65012502 eV (energy not corrected for finite basis set) **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing model to Mn.check [ Last edited by freshgirl on 2009-6-25 at 18:53 ] |
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2楼2008-11-12 08:50:00
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