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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