The ABINIT Users Mailing List ( CLOSED )

[Rafael Dias Menezes <rdmeneze@yahoo.com.br>]

Dear All,

I starting to use 'ab-initio' calculations now, and I think that in the the 
start of this research is normal to get any problems.

I am studing some silicon nanowires structures. I already done some 
calculations to get the best x, y and z acell parameters.  
Now, I have my best acell parameters and I would like to get the better 
atomic positions to my structure in that cell. 

I trying to relax a silicon nanowire structure but the stop criterious is 
never met. I don't know why, but analyzing the total energy I noted that the 
energy always swings between tho limiting values. 

In the last days I was thinking that the system isn't semiconductor. To get a 
different test, now I am doing a calculation setting tsmear and occopt 
variables to 600 K and 7, respectively. But, analyzing the intermediary 
results I noted the same behavior that I noted last week. Now I don't know 
what I have to do.

If somebody would help me, I'll very happy.

Maybe the sequence of work is wrong.


thanks, 
Rafael Dias
Escola Politécnica da Universidade de São Paulo - Brazil

 


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