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

[Paolo Giannozzi]

On Oct 3, 2012, at 2:02 , Riping Wang wrote:

> When the link states that it is very easy to fix,
> but it did not tell me how to fix.
> Is there any more clear answer?

it was an invitation to provide a fix (you or anybody else:
I am quite sure somebody else has fixed it). Of course,
wasted time and bits.

http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=% 
2F&view=rev&sortby=rev&sortdir=down&revision=9473
>


P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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

[Paolo Giannozzi]

On Oct 2, 2012, at 11:09 , Riping Wang wrote:


> 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.

it's a known problem:
   http://www.democritos.it/pipermail/pw_forum/2012-July/024718.html
It is very easy to fix it, though.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[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.  Ry
 charge density cutoff = 400.  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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