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smazz

铜虫 (小有名气)

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虫号: 457667
注册: 2007-11-12
性别: MM
专业: 纳米管

[交流] 【求助】为什么dmol计算总是出错？

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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