[Pw_forum] atomic position in vc-relax CPMD

[Riping WANG]

Dear Forum,

How can I get average atomic positions at at given pressure and temperature
with vc-relax QE-cpmd?

I set the following control model:

 &control
    calculation = 'vc-cp' ,
    prefix = 'SiO2' ,
    restart_mode = 'restart',
    nstep = 2000  ,
    iprint = 1 ,
    isave = 1 ,
    dt = 5.0 ,
    ndr = 54 ,
    ndw = 54 ,
    tstress = .TRUE. ,
    tprnfor = .TRUE. ,
    saverho = .TRUE. ,
    disk_io = 'high' ,

But it print atomic position information in output file every 10 steps.
I hope it print c information every 1 step. and then I can make average
position by matlab.
I am not sure about this method good or not.

Could any one give comment?
Thank you

WANG Riping
2011.3.4



-- 
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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), 1215(Inst)
E-mail: wang.riping.81 at gmail.com
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