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【求助】为什么dmol计算总是出错？
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我用dmol计算程序一计算就出错，说计算失败，不知道怎么回事，以前不这样的，而且计算时纳米管模型完全发生变化，键长被拉的好长啊。怎么回事，急，谢谢 The job has failed. Download any results generated so far? (Results files will be permanently removed from Server) =============================================================== Materials Studio DMol^3 version 4.0 compiled on Dec 19 2005 02:46:46 =============================================================== =============================================================== Density Functional Theory Electronic Structure Program Copyright (c) 2005, Accelrys Inc. All rights reserved. Cite work using this program as: B. Delley, J. Chem. Phys. 92, 508 (1990). B. Delley, J. Chem. Phys. 113, 7756 (2000). DMol^3 is available as part of Materials Studio. =============================================================== DATE: Apr 1 13:59:26 2008 Basis set is read from file: /Serwork/Lfwork/MaterialsStudio/DMol3/../Data/Resources/Quantum/DMol3/BASFILE_v3.5 Message: License checkout of MS_dmol successful Message: Number of licenses checked out 1 Message: License checkout of MS_dsolid successful Message: Number of licenses checked out 1 Geometry is read from file: SWNT__2_.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $cell vectors 28.34588982868385 0.00000000000000 0.00000000000000 0.00000000000000 28.34588982868385 0.00000000000000 0.00000000000000 0.00000000000000 16.32723254132190 $coordinates $end ______________________________________________________________________>8 N_atoms = 0 N_atom_types = 0 Error: N_atoms = 0 Message: DMol3 job failed Error: DMol3 exiting [ Last edited by zzgyb on 2008-4-2 at 09:19 ] |
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