[Pw_forum] CP simulation with ensemble-dft algorithm

[pascal boulet]

Dear Giovanni,

Humm... hard to say because the data are not printed in the output file.
Here is what I get, for instance:

>>>>
  nfi    ekinc  temph  tempp        etot      enthal       econs
econt    vnhh   xnhh0    vnhp   xnhp0
        nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    20       0   -502.49200   -502.62143   -502.62143     6
 cg_sub: missed minimum, case 1, iteration           1
 cg_sub: missed minimum, case 1, iteration           2
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 1, iteration           4
 cg_sub: missed minimum, case 1, iteration           5
NOTE: eigenvalues are not computed without ortho
Occupations  :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.999999 1.999999
1.999999 1.999998
 1.999997 1.999995 1.999994 1.999989 1.999983 1.999977 1.999958 1.999933
1.999884 1.999793 ... 0.001473 0.000546 0.000502 0.000278 0.000134
0.000079 0.000033 0.000019 0.000000
        nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    21       0   -502.49200   -502.62143   -502.62143     6

<<<<<
etc.


So, there is nothing about ekinc, temph, tempp, ...


However, the data "nfi    ekinc  temph  tempp        etot     enthal
   econs       econt    vnhh   xnhh0    vnhp   xnhp0" look
like those given in the file xxx.evp (except for one missing column).
If this is right, then in this file ekinc = 0. during the whole
simulation. That's strange!
So, I guess there is something wrong somewhere in my input.

Pascal


> Date: Fri, 17 Jun 2011 10:27:09 +0200 (CEST)
> From: Giovanni La Penna <glapenna at iccom.cnr.it>
> Subject: Re: [Pw_forum] CP simulation with ensemble-dft algorithm
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.LNX.2.00.1106171015110.8707 at biurca.iccom.cnr.it>
> Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII
>
>
> Dear Pascal,
>
> The input shows that you are trying to
> carry the system to 627 K starting with
> random velocities and a time-step of 20 au (about 0.5 fs).
> I expect a huge Kel after a few time-steps, due
> to huge current atomic velocities, not manageable
> with the given time-step.
> Please, tell me (us) if this won't happen.
>
>               Giovanni La Penna
>
>

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