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giep2008

木虫 (著名写手)

应助: 1 (幼儿园)
金币: 4244.3
散金: 37
帖子: 1020
在线: 150.5小时
虫号: 396583
注册: 2007-06-08
性别: GG
专业: 人工晶体

[交流] 【求助】结构优化出错的原因请指点

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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