【求助】為什么dmol計(jì)算總是出錯(cuò)？
我用dmol計(jì)算程序一計(jì)算就出錯(cuò)，說(shuō)計(jì)算失敗，不知道怎么回事，以前不這樣的，而且計(jì)算時(shí)納米管模型完全發(fā)生變化，鍵長(zhǎng)被拉的好長(zhǎng)啊。怎么回事，急，謝謝
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Materials Studio DMol^3 version 4.0
compiled on Dec 19 2005 02:46:46
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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.
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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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你還是把你的設(shè)置一起發(fā)過(guò)來(lái)才能知道
模型變形大與其結(jié)構(gòu)不穩(wěn)定有關(guān)，如果是做幾何優(yōu)化，計(jì)算過(guò)程中會(huì)不斷調(diào)整其構(gòu)型，以達(dá)到能量最低，即結(jié)構(gòu)最穩(wěn)定狀態(tài)，計(jì)算不成功與很多因素有關(guān)，最大的可能是循環(huán)周期不夠，