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【求助】castep收敛性测试问题 已有8人参与
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查看ms帮助文档的时候，对收敛性测试其有如下陈述： The only parameter that must be known in order for this correction term to be evaluated is dEtot/d lnEcut, where Etot is the total energy of the system and Ecut is the cutoff energy. CASTEP can calculate this term automatically or you can input this parameter manually. 最后一句话提到castep能自动计算该项，请问这一项计算结果在哪查？ 先谢过啦 |
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gongjijun
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gongjijun
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6楼2010-07-02 10:31:51
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gongjijun
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★ ★
carlaty(金币+20):十分感谢，追加20个金币以表心意 2010-07-02 11:24:59
gavinliu7390(金币+2):谢谢交流！ 2010-07-02 11:26:16
franch: 回帖置顶 2012-03-26 17:16:11
carlaty(金币+20):十分感谢，追加20个金币以表心意 2010-07-02 11:24:59
gavinliu7390(金币+2):谢谢交流！ 2010-07-02 11:26:16
franch: 回帖置顶 2012-03-26 17:16:11
|
看下面，我把测试改成了九步走，比三步走更好看点。中间有步骤省略了。 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 15.4 MB 1.1 MB | | Electronic energy minimisation requirements 0.5 MB 0.3 MB | | ----------------------------- | | Approx. total storage required per node 16.0 MB 1.4 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 9 cut-off energies. Calculating total energy with cut-off of 200.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.07170523E+002 3.25956370E+001 2.20 <-- SCF 1 -8.49527856E+002 -7.43184326E+000 5.42357333E+002 2.49 <-- SCF 2 -8.57940741E+002 -8.29247555E+000 8.41288542E+000 2.74 <-- SCF 3 -8.58117902E+002 -8.31780439E+000 1.77160512E-001 2.95 <-- SCF 4 -8.57631481E+002 -1.07793770E+001 -4.86420644E-001 3.26 <-- SCF 5 -8.57469860E+002 -9.83463613E+000 -1.61620409E-001 3.57 <-- SCF 6 -8.57467551E+002 -9.90059122E+000 -2.30898949E-003 3.87 <-- SCF 7 -8.57464933E+002 -9.78596737E+000 -2.61839184E-003 4.17 <-- SCF 8 -8.57464773E+002 -9.81369134E+000 -1.60263953E-004 4.47 <-- SCF 9 -8.57464768E+002 -9.81706461E+000 -4.90571523E-006 4.67 <-- SCF 10 -8.57464764E+002 -9.82083636E+000 -3.54776991E-006 4.89 <-- SCF 11 -8.57464765E+002 -9.82015533E+000 1.27376553E-007 5.11 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -857.4433224441 eV Final free energy (E-TS) = -857.4647645076 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -857.4540434759 eV Calculating total energy with cut-off of 205.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.57464432E+002 -9.82075585E+000 5.33 <-- SCF 1 -8.58942171E+002 -9.99653292E+000 1.47773912E+000 5.53 <-- SCF 2 -8.58954120E+002 -9.99890596E+000 1.19485237E-002 5.80 <-- SCF 3 -8.58953500E+002 -9.51439735E+000 -6.19523684E-004 6.10 <-- SCF 4 -8.58935522E+002 -9.85707485E+000 -1.79782142E-002 6.40 <-- SCF 5 -8.58933712E+002 -9.80681747E+000 -1.81052872E-003 6.70 <-- SCF 6 -8.58933786E+002 -9.80301217E+000 7.40725410E-005 6.91 <-- SCF 7 -8.58933783E+002 -9.80686032E+000 -2.37219392E-006 7.13 <-- SCF 8 -8.58933783E+002 -9.80610478E+000 -7.16792642E-007 7.35 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -858.9244304167 eV Final free energy (E-TS) = -858.9337826323 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -858.9291065245 eV Calculating total energy with cut-off of 210.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.58934529E+002 -9.80758472E+000 7.59 <-- SCF 1 -8.60008811E+002 -1.00423903E+001 1.07428227E+000 7.78 <-- SCF 2 -8.60016310E+002 -1.00428506E+001 7.49936771E-003 8.06 <-- SCF 3 -8.60010134E+002 -9.62353478E+000 -6.17609717E-003 8.36 <-- SCF 4 -8.60004345E+002 -9.91967268E+000 -5.78893350E-003 8.66 <-- SCF 5 -8.60001749E+002 -9.82792323E+000 -2.59652186E-003 8.96 <-- SCF 6 -8.60001787E+002 -9.83460072E+000 3.80898267E-005 9.24 <-- SCF 7 -8.60001784E+002 -9.83116936E+000 -3.28152156E-006 9.42 <-- SCF 8 -8.60001783E+002 -9.83133816E+000 -4.52992179E-007 9.63 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -859.9936543751 eV Final free energy (E-TS) = -860.0017830920 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -859.9977187335 eV Calculating total energy with cut-off of 215.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.60003597E+002 -9.83119667E+000 10.14 <-- SCF 1 -8.60749334E+002 -9.95938744E+000 7.45737327E-001 10.63 <-- SCF 2 -8.60754333E+002 -9.95942120E+000 4.99880438E-003 11.47 <-- SCF 3 -8.60753090E+002 -9.73747586E+000 -1.24314424E-003 12.39 <-- SCF 4 -8.60757014E+002 -1.00048195E+001 3.92417161E-003 13.27 <-- SCF 5 -8.60749959E+002 -9.85398066E+000 -7.05533483E-003 14.09 <-- SCF 6 -8.60750155E+002 -9.86768033E+000 1.95926753E-004 14.86 <-- SCF 7 -8.60750147E+002 -9.86199704E+000 -7.82980885E-006 15.46 <-- SCF 8 -8.60750147E+002 -9.86221004E+000 3.45047829E-008 16.06 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -860.7392441661 eV Final free energy (E-TS) = -860.7501470593 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -860.7446956127 eV Calculating total energy with cut-off of 220.000eV. ------------------------------------------------------------------------ <-- SCF . . . . Final energy, E = -863.0492643017 eV Final free energy (E-TS) = -863.0635159963 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -863.0563901490 eV Calculating total energy with cut-off of 240.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.63067779E+002 -9.79659805E+000 30.71 <-- SCF 1 -8.63338558E+002 -9.84424156E+000 2.70779591E-001 31.03 <-- SCF 2 -8.63339808E+002 -9.84444594E+000 1.25031551E-003 31.48 <-- SCF 3 -8.63339614E+002 -9.72849119E+000 -1.94767268E-004 32.00 <-- SCF 4 -8.63343264E+002 -9.91332530E+000 3.64982933E-003 32.47 <-- SCF 5 -8.63338761E+002 -9.78452358E+000 -4.50274257E-003 32.95 <-- SCF 6 -8.63338815E+002 -9.79725940E+000 5.46300398E-005 33.40 <-- SCF 7 -8.63338809E+002 -9.79225127E+000 -6.61629972E-006 33.81 <-- SCF 8 -8.63338805E+002 -9.79134107E+000 -3.38042967E-006 34.19 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -863.3235868454 eV Final free energy (E-TS) = -863.3388053914 eV  (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -863.3311961184 eV For future reference: finite basis dEtot/dlog(Ecut) = -31.408713eV Total energy corrected for finite basis set = -863.391946 eV +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 15.4 MB 1.1 MB | | Geometry minimisation requirements 0.9 MB 0.3 MB | | ----------------------------- | | Approx. total storage required per node 16.4 MB 1.4 MB | | | | Requirements will fluctuate during execution and may exceed these estimates |  图是我自己做的哦。 +-----------------------------------------------------------------------------+ [ Last edited by gongjijun on 2010-7-2 at 11:21 ] |
8楼2010-07-02 11:02:04
9楼2010-07-02 11:26:05
gongjijun
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10楼2010-07-02 11:29:17
