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nanoeer

木虫 (正式写手)

Good good study, day day up

应助: 0 (幼儿园)
贵宾: 0.75
金币: 1561.5
散金: 138
红花: 2
帖子: 573
在线: 50.4小时
虫号: 366908
注册: 2007-05-10
性别: GG
专业: 无机纳米化学

[交流] 【讨论】关于费米能级问题

0K时费米能级应该是0eV吧，但是castep计算的费米能级为－4.26eV应该如何解释呢？讨论是应该以0eV还是－4.26eV作为费米能级呢？大家帮忙解释一下，谢谢！

------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -7.89964936E+003  5.49891532E+001                      438.00  <-- SCF
   1  -2.12642730E+004  4.40567655E-001 5.14023985E+002 1117.26  <-- SCF
   2  -2.35773343E+004 -6.99293228E+000 8.89638978E+001 1629.41  <-- SCF
   3  -2.38199234E+004 -7.06846347E+000 9.33034939E+000 2113.05  <-- SCF
   4  -2.38309097E+004 -7.11513849E+000 4.22550187E-001 2647.56  <-- SCF
   5  -2.37972320E+004 -5.10758109E+000  -1.29529583E+000 3258.81  <-- SCF
   6  -2.37944361E+004 -5.76367199E+000  -1.07534097E-001 3847.09  <-- SCF
   7  -2.37938621E+004 -5.44799103E+000  -2.20769705E-002 4351.17  <-- SCF
   8  -2.37935687E+004 -5.32087313E+000  -1.12838399E-002 4906.41  <-- SCF
   9  -2.37935817E+004 -5.32615733E+000 4.97599282E-004 5513.00  <-- SCF
   10  -2.37935287E+004 -5.22839968E+000  -2.03754038E-003 6113.77  <-- SCF
   11  -2.37934581E+004 -5.10437783E+000  -2.71695969E-003 6722.41  <-- SCF
   12  -2.37934115E+004 -4.97244830E+000  -1.79239775E-003 7275.61  <-- SCF
   13  -2.37933855E+004 -4.89496677E+000  -9.98808121E-004 7736.74  <-- SCF
   14  -2.37933357E+004 -4.79472867E+000  -1.91333037E-003 8206.52  <-- SCF
   15  -2.37933035E+004 -4.68003936E+000  -1.23984344E-003 8686.10  <-- SCF
   16  -2.37933132E+004 -4.62699712E+000 3.73277114E-004 9143.08  <-- SCF
   17  -2.37933281E+004 -4.54642742E+000 5.72489585E-004 9575.05  <-- SCF
   18  -2.37933315E+004 -4.51089547E+000 1.30706610E-004 9984.33  <-- SCF
   19  -2.37933363E+004 -4.42558437E+000 1.83857008E-004 10414.60  <-- SCF
   20  -2.37933433E+004 -4.37930505E+000 2.69766167E-004 10819.10  <-- SCF
   21  -2.37933494E+004 -4.33955110E+000 2.34810914E-004 11223.52  <-- SCF
   22  -2.37933538E+004 -4.31434323E+000 1.68824131E-004 11623.68  <-- SCF
   23  -2.37933611E+004 -4.28518267E+000 2.82916869E-004 12006.82  <-- SCF
   24  -2.37933632E+004 -4.27651017E+000 7.83810922E-005 12377.77  <-- SCF
   25  -2.37933662E+004 -4.27250800E+000 1.15934038E-004 12730.60  <-- SCF
   26  -2.37933682E+004 -4.26915805E+000 7.76058754E-005 13087.46  <-- SCF
   27  -2.37933691E+004 -4.26654225E+000 3.36566581E-005 13434.72  <-- SCF
   28  -2.37933700E+004 -4.26325176E+000 3.40977992E-005 13779.47  <-- SCF
   29  -2.37933705E+004 -4.26316445E+000 2.09584833E-005 14131.07  <-- SCF
   30  -2.37933712E+004 -4.26399878E+000 2.57218976E-005 14475.52  <-- SCF
   31  -2.37933718E+004 -4.26377701E+000 2.30141742E-005 14823.16  <-- SCF
   32  -2.37933720E+004 -4.26359373E+000 1.01994030E-005 15171.58  <-- SCF
   33  -2.37933722E+004 -4.26337127E+000 4.00620156E-006 15512.60  <-- SCF
   34  -2.37933722E+004 -4.26333297E+000 2.20306883E-006 15849.29  <-- SCF
   35  -2.37933722E+004 -4.26345175E+000 9.74813919E-007 16184.41  <-- SCF
   36  -2.37933723E+004 -4.26345609E+000 6.33868038E-007 16521.44  <-- SCF
   37  -2.37933723E+004 -4.26346089E+000 2.13706143E-007 16860.90  <-- SCF
------------------------------------------------------------------------ <-- SCF

[ Last edited by wuli8 on 2009-6-13 at 17:22 ]

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