杨宇红 yangy... at gmail.com
Sat May 17 20:28:55 UTC 2014

Dear apsi
Thank you very much! I had never considered the things you told me in this 
reply before,but just think the DFT and BASIS was the factors that can 
affect the simulation precision. I  will rise the CUTOFF upto 1000 and 
modify the Nose-Hoover length. When I get the result of the new 
calculation, I will reply you again. About the input of the NVT, expect the 
ensemble things, everything in the input is  the same as NPT_I. So I guess, 
the PRESSURE DEVIATION may be cause by the low CUTOFF too. After new test, 
I will report the result. 

在 2014年5月18日星期日UTC+8上午1时43分58秒,Ari Paavo Seitsonen写道:
> Dear yanwen,
>  - CUTOFF 300 is much too low for calculation of the pressure tensor. I 
> don't know if all smoothing algorithms in XC_GRID consistent with the 
> calculation of the pressure tensor
>  - You speak about NVT ensemble but in the input NPT_I
>  - Nose-Hoover length = 1, is there a particular reason for this
>     Greetings from Zurich,
>        apsi
> 2014-05-17 18:11 GMT+02:00 杨宇红 <yang... at gmail.com <javascript:>>:
>> Dear all cp2k users,
>> I run a AIMD calculation on 32-molecule water under 300k in NVT ensemble. 
>> I use the lattice parameter and atomic coordinate just like the examples 
>> files which come with the cp2k package. The theoretical level 
>> is blyp, TZV2P-GTH and dftd3. 
>> I put STRESS_TENSOR in the .inp file to  get the PRESSURE. When the 
>> system reach equilibrium(after 20ps), the PRESSURE is -0.438169011996E+04 
>> bar. It is also weird that: when I run the npt ensemble, the CELL LNTHS is 
>> so small that the density of water under atmospheric pressure  is 
>> 1.3g/cm3. How can I resolve this problem? The inp is in the attachment.
>> Any body can help me? 
>> yanwen
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> -- 
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / Ari.P... at iki.fi <javascript:> / 
> http://www.iki.fi/~apsi/
>   Institut für Chemie der Universität Zürich
>   Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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