[Pw_forum] (no subject)

[lan haiping]

the convergence thread in your script is
  conv_thr = 1.d-3
which is too large  to give any result reliable.
The default value is 1.0D-6..

On Dec 3, 2007 5:52 PM, Rudra Banerjee <bnrj.rudra at yahoo.com> wrote:

> hello friends,
> i am facing a problem. i am trying to relax my system,with input file
> &control
>     calculation='relax'
>     pseudo_dir = '/home/rudra/espresso_work/pseudo/',
>     restart_mode = 'from_scratch' ,
>     outdir='.'
>     title='Relax Water Hexamer Book Structure'
>     prefix='book'
>     tprnfor=.true.,
>     tstress=.true.
>     nstep=100,
>  /
>  &system
>     ibrav=  1,
>     celldm(1) = 24.,
>     nat=18,
>     ntyp= 2,
>     ecutwfc = 60.0,
>     ecutrho = 180.0 ,
>     nbnd= 52,
>     xc_type = 'BLYP',
>  /
>   &electrons
>    conv_thr = 1.d-3
>  /
>   &ions
>    ion_dynamics = 'bfgs' ,
>    upscale = 30.D0 ,
>    trust_radius_max = 5.0D-1 ,
>    trust_radius_min = 1.0D-10 ,
>  /
> ATOMIC_SPECIES
>  O 16.0d0 O.BLYP.UPF
>  H  1.0d0 H.fpmd.UPF
> ATOMIC_POSITIONS (bohr)
> O       -3.765850089   2.604262152   2.619442162
> O        3..257666971   0.556462826   0.567981255
> O        0.721513716   5.028138562   1.453740093
> O        2.459939568  -1.173597129  -4.376727719
> O       -0.795639896  -4.762757998  -2.273327611
> O       -1.446214713  -2.020509104   2.240245088
> H       -5.130209799   3.094215504   1.480725193
> H       -2.297814319   3.717759149   2.145327713
> H        2.001314966  -0.548297328   1.386980992
> H        3.171211589   0.032349699  -1.239918611
> H        1.783161893   3.503054113   1.019956064
> H        0.911072560   6.158083552   0.008560339
> H        1.268754221  -2.551175782  -3.887721179
> H        3.858660869  -2.043651487  -5.199877530
> H       -2.411497662  -5.196233584  -3.045652507
> H       -1.249081673  -3.902600390  -0.661327634
> H       -2.452970050  -0.404000526   2.341480766
> H       -1.721709152  -2.854164227   3.859806125
> K_POINTS {automatic}
> 2 2 2 0 0 0
> whivh is returnning the error:
> resetting bfgs history
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from bfgs : error #         1
>      bfgs history already reset at previous step
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> 2
> i did checked the forum archive and saw that it may  be caused due to high
> force convergence threshold (which i was giving it in previous calculati,
> only to return with the same error). Now,i relied on the default value and
> stiil its comming......any idea why?
> ------
> Rudra
> Have a Nice Time
> http://www.bose.res.in/~rudra <http://www.bose.res.in/%7Erudra>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why?See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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