[Pw_forum] TAGS for simulate annealing

[YY]

Hi Paolo,

Thanks for the reply.  While, I try to set delta_t a negative number,
and run a test with the following parameters.  But it seems it doesn't
work.  I also attached the temperatures by grep "temperature" from the
output file.  The results indicate  ( 'reduce-T' tag will reduce ionic
temperature every "nraise" steps by the (negative) value "delta_t") as
written in the manual.

I check what Q-E can do from Q-E website, and the conclusion is Q-E
didn't implement the function to simulate annealing.

Thanks again,
Yuyang,
postdoc @ RPI, Troy, NY, USA

INPUT FILES:
   nstep=250
   ion_temperature = 'reduce-T',   tempw = 50,   delta_t = -1,   nraise = 5
TEMPERATURE:
       Starting temperature  =    50.00 K
     temperature is controlled by velocity rescaling (reduce-T)
     temperature           =    50.00000000 K
     temperature           =    54.62581151 K
     temperature           =    58.69926774 K
     temperature           =    63.73372568 K
     temperature           =    67.29505957 K
     temperature           =    68.86058283 K
     temperature           =    67.31648743 K
     temperature           =    65.94146522 K
     temperature           =    67.42743943 K
     temperature           =    69.52499054 K

2012/2/16 Paolo Giannozzi <giannozz at democritos.it>:
>
> On Feb 16, 2012, at 7:33 , YY wrote:
>
>>   ion_temperature = 'reduce-T'
>>   delta_t = 2
>
>
> you need delta_t < 0 to reduce the temperature; delta_t > 0
> ]has no effect. Not sure this is the smartest choice but it
> is how it works now
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>