[Pw_forum] vc-md only reach half of target temperature

[Ranber Thakur]

For vc-md, only ion_temperature = 'rescaling' is implemented... ,
 and with  tempw =  use tolp= and nraise= to control temprature tolerance
,

On Fri, Oct 12, 2012 at 4:26 AM, Riping Wang <wang.riping.81 at gmail.com>wrote:

> Dear Forum,
>
> It try to heat vc-md calculations.
> But I can not reach the target temperature.
> When I set tempw = 100 ,  it will stable at about 38K
> When I set tempw=1000, it will stable at about 400K.
> I pasted part of my input bellow.
> Any one have some idea?
>
> Thank you very much.
>
> '''
> &control
>     calculation = 'vc-md' ,
>     prefix = 'alpo4-10' ,
>     restart_mode = 'from_scratch' ,
>     nstep = 30000 ,
>     /iprint = 1 ,
>     dt = 20 ,
> /
> &ions
>     pot_extrapolation='second-order'
>     wfc_extrapolation='second-order'
>     ion_temperature = 'berendsen' ,
>     tempw = 100 ,
> /
> &cell
>     cell_dynamics = 'pr' ,
>     press = 0 ,
> '''
>
> WANG Riping
> 2012.10.12
>
> --
>
> ******************************************************************************
> WANG Riping
> Ph.D student,
> Institute for Study of the Earth's Interior,Okayama University,
> 827 Yamada, Misasa, Tottori-ken 682-0193, Japan
> Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
> E-mail: wang.riping.81 at gmail.com
>
> ******************************************************************************
>
>
>
>
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