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lchunmei001

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[交流] 【求助】gulp中改变温度，晶格常数没变？

1.请教一下大家：我在gulp输入文件中改变温度，为什么相应的晶格常数没有变化？
输入文件如下：
conp opti  prop comp
cell
4.000000 4.000000 4.000000  90.000000  90.000000  90.000000
fractional 4
Ni core 0.0000000 0.0000000 0.0000000 0.00000000 1.0000 0.00000
Ni core 0.0000000 0.5000000 0.5000000 0.00000000 1.0000 0.00000
Ni core 0.5000000 0.0000000 0.5000000 0.00000000 1.0000 0.00000
Ni core 0.5000000 0.5000000 0.0000000 0.00000000 1.0000 0.00000
species
Ni core  0.000
pressure  0.0
temperature  300.0
manybody
Ni core Ni core  0.0 12.0
eam_functional square_root
Ni core  1.000
eam_density power 6
Ni core 729.6928296
lennard 9 6
Ni core Ni core 1303.09841 0.0 0.0 12.0
dump example17.grs

发现temperature随便改为多少，得到的晶格常数都没变？望高手指点指点。我是新手，所以很多不明白！谢谢大家！

2.跑MD是出现以下错误，不知调哪些参数可以解决，试调整了MD相关参数，还是有此错误！
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : temperature has exceeded maximum allowed set by mdmaxtemp
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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1楼 2011-01-05 22:25:01

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lchunmei001

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我试了用MD，改变温度有影响，但出现上面第二个错误，即：
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : temperature has exceeded maximum allowed set by mdmaxtemp
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

要不就是：

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : volume has exceeded maximum allowed set by mdmaxvolume
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
动力学跑不完，还请指教！

[ Last edited by lchunmei001 on 2011-1-7 at 20:32 ]