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SunnyRain0.0

金虫 (正式写手)

应助: 4 (幼儿园)
金币: 1564.1
散金: 1
红花: 7
帖子: 624
在线: 146.8小时
虫号: 1711069
注册: 2012-03-23
性别: MM
专业: 中药学其他科学问题

[求助] Discover 结构优化失败，求指点

Error: tensor element equals to 0 for a divide operation
while executing
"vector temp divide $temp $nb_Bij"
invoked from within
"if {$combination == "sixth_power"} {

vector ones fill 1.0 $nType
vector ones vectorTranspose $ones

vector nb_r vectorTranspose $nb_r
..."
(procedure "baseTailCorrection" line 55)
invoked from within
"baseTailCorrection $vdWTail(cutoff)"
invoked from within
"if {![info exists vdWTail(energy)]} {
set vdWTail(cutoff) $r_cutoff
baseTailCorrection $vdWTail(cutoff)
} else {
if {$r_cutoff != $vdWTa ..."
(procedure "fullTailCorrection" line 22)
invoked from within
"fullTailCorrection $cutoff_onoffsw $printOnly"
invoked from within
"if {!$printOnly} {
fullTailCorrection $cutoff_onoffsw $printOnly
puts "NOTE: Pressure and energy tail corrections will be added to all subsequ ..."
(procedure "vdWTailCorrection" line 65)
invoked from within
"vdWTailCorrection 9.50"

Total time used by DISCOVER: 0.24 secs

Completion date: Tue Jul 23 07:27:16 2013
Exiting Discover: An ERROR has occurred!
求高手指点这是什么原因导致的错误