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【求助】64位系统Dmol3无法运行
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64位机器上装了Window 版的Materials Studio,castep和vamp等都可以运行，只有Dmol3不能， =============================================================== Materials Studio DMol^3 version 4.0 compiled on Dec 19 2005 03:11:22 =============================================================== =============================================================== 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: Jun 8 13:22:53 2007 Basis set is read from file: F:\PROGRA~1\Accelrys\MSMODE~1.0\DMol3\..\Data\Resources\Quantum\DMol3\BASFILE_v3.5 Message: License checkout of MS_dmol successful Message: Number of licenses checked out 1 Geometry is read from file: 3D_Atomistic.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates $end ______________________________________________________________________>8 N_atoms = 0 N_atom_types = 0 Error: N_atoms = 0 Message: DMol3 job failed Error: DMol3 exiting 好像不能读3D_Atomistic.car，不知怎样解决，希望各位高手指教！！ 不胜感激！！！！ [ Last edited by freshgirl on 2009-6-26 at 16:48 ] |
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