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catep优化构型时出错
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Time Module Type Message Text 2014/08/01@18:29:49 Diagnostics INFO Log file created 2014/08/01@18:41:52 [XKXDI] - DA-reactant5 CASTEP GeomOpt ERROR CASTEP terminated with unknown error status. 2014/08/01@18:41:59 [XKXDI] - DA-reactant5 CASTEP GeomOpt WARN File not found on server: DA-reactant5.castep_bin 2014/08/01@18:41:59 [XKXDI] - DA-reactant5 CASTEP GeomOpt WARN File not found on server: DA-reactant5.geom 2014/08/01@18:41:59 [XKXDI] - DA-reactant5 CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from F:\MS Files\Documents\AU\reactant\DA-reactant5 CASTEP GeomOpt\DA-reactant5 CASTEP GeomOpt\DA-reactant5 CASTEP GeomOpt\DA-reactant5.xsd. - binary file with castep results not present. 2014/08/01@18:42:01 [XKXDI] - DA-reactant5 CASTEP GeomOpt ERROR Files not removed from server due to previous errors. 2014/08/01@18:42:01 [XKXDI] - DA-reactant5 CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived. 2014/08/01@19:05:56 [XLZA1] - DA-reactant1 CASTEP GeomOpt ERROR CASTEP terminated with unknown error status. 2014/08/01@19:07:00 [XLZA1] - DA-reactant1 CASTEP GeomOpt WARN File not found on server: DA-reactant1.castep_bin 2014/08/01@19:07:00 [XLZA1] - DA-reactant1 CASTEP GeomOpt WARN File not found on server: DA-reactant1.geom 2014/08/01@19:07:01 [XLZA1] - DA-reactant1 CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from F:\MS Files\Documents\AU\reactant\DA-reactant1 CASTEP GeomOpt\DA-reactant1 CASTEP GeomOpt\DA-reactant1.xsd. - binary file with castep results not present. 2014/08/01@19:07:03 [XLZA1] - DA-reactant1 CASTEP GeomOpt ERROR Files not removed from server due to previous errors. 2014/08/01@19:07:03 [XLZA1] - DA-reactant1 CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived. 以上是failed之后的提示，小生初涉MS，不懂这些，还请各位指教该怎么处理这个问题。 下面是castep里的提示 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Model and support data 60.1 MB 22.0 MB | | Electronic energy minimisation requirements 22.2 MB 8.3 MB | | ----------------------------- | | Approx. total storage required per process 82.2 MB 30.3 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 2 cut-off energies. Calculating total energy with cut-off of 395.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.46198657E+004 5.19 <-- SCF 1 -4.43471267E+004 4.24675157E+002 24.05 <-- SCF 2 -4.62664847E+004 2.74193999E+001 38.37 <-- SCF 3 -4.64208092E+004 2.20463504E+000 58.00 <-- SCF 4 -4.64005505E+004 -2.89409662E-001 76.71 <-- SCF 5 -4.64021152E+004 2.23528453E-002 98.70 <-- SCF 6 -4.64022608E+004 2.07988220E-003 115.66 <-- SCF 7 -4.64023505E+004 1.28158508E-003 132.50 <-- SCF 8 -4.64023553E+004 6.78848615E-005 149.81 <-- SCF 9 -4.64023422E+004 -1.87085629E-004 165.92 <-- SCF 10 -4.64023302E+004 -1.70936212E-004 182.81 <-- SCF 11 -4.64023061E+004 -3.43955344E-004 199.75 <-- SCF 12 -4.64022969E+004 -1.32312907E-004 216.01 <-- SCF 13 -4.64022826E+004 -2.04302238E-004 232.37 <-- SCF 14 -4.64022875E+004 7.05684767E-005 247.18 <-- SCF 15 -4.64022890E+004 2.13231310E-005 261.85 <-- SCF 16 -4.64022964E+004 1.06181911E-004 275.01 <-- SCF 17 -4.64023022E+004 8.30455738E-005 287.75 <-- SCF 18 -4.64023055E+004 4.74371150E-005 300.46 <-- SCF 19 -4.64023073E+004 2.56660531E-005 312.50 <-- SCF 20 -4.64023098E+004 3.51341621E-005 323.64 <-- SCF 21 -4.64023127E+004 4.16015914E-005 334.79 <-- SCF 22 -4.64023146E+004 2.68769418E-005 346.15 <-- SCF 23 -4.64023148E+004 2.40419595E-006 357.21 <-- SCF 24 -4.64023149E+004 2.10059998E-006 368.13 <-- SCF 25 -4.64023151E+004 2.22768940E-006 379.03 <-- SCF 26 -4.64023159E+004 1.18452827E-005 390.34 <-- SCF 27 -4.64023171E+004 1.76974060E-005 401.59 <-- SCF 28 -4.64023176E+004 6.41271066E-006 412.57 <-- SCF 29 -4.64023179E+004 5.15482065E-006 423.60 <-- SCF 30 -4.64023185E+004 7.65643368E-006 434.52 <-- SCF 31 -4.64023190E+004 8.00237487E-006 445.52 <-- SCF 32 -4.64023193E+004 3.71334440E-006 456.53 <-- SCF 33 -4.64023195E+004 2.53849022E-006 467.42 <-- SCF 34 -4.64023197E+004 2.79023131E-006 478.44 <-- SCF 35 -4.64023198E+004 2.16336953E-006 489.45 <-- SCF 36 -4.64023199E+004 8.89599928E-007 500.10 <-- SCF 37 -4.64023199E+004 6.07815612E-007 510.70 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = -0.174322E-12 2*Integrated |Spin Density| = 1.14389 Final energy = -46402.31993277 eV (energy not corrected for finite basis set) Calculating total energy with cut-off of 400.000eV. Error: ion_augment_charge_nospin_gamma : nspins /= 1 Current trace stack: ion_augment_charge_nospin_gamma density_calculate_wvfn_gamma density_calculate_wavefunction calculate_finite_basis_corr check_elec_ground_state castep |
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