[Pw_forum] How to stop vc-md with given nstep?

[Riping Wang]

Dear developer,

I am using vc-md with espress-5.0.
I try to run nstep=2 equal to some integer.
But It already run 428 stpes now, and it is still runing.
Part of input file and output file are appended bellow.

Could anyone help? Thank you.

WANG Riping
2012.10.2

input:
'''
&control
    calculation = 'vc-md' ,
    prefix = 'alpo4-10' ,
    restart_mode = 'from_scratch' ,
    nstep = 2 ,
    iprint = 1 ,
    dt = 5 ,
    tstress = .TRUE. ,
    tprnfor = .TRUE. ,
    disk_io = 'high' ,
    wf_collect = .true. ,
    pseudo_dir = /home/wang/espresso/pseudo ,
'''

output:
'''
     bravais-lattice index     =           14
     lattice parameter (alat)  =       8.0856  a.u.
     unit-cell volume          =     333.5567 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            3
     number of electrons       =        32.00
     number of Kohn-Sham states=           16
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00
     nstep                     =            2

...

Entering Dynamics;  it =   428   time =  0.10333 pico-seconds
'''


-- 
******************************************************************************
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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