[Pw_forum] (no subject)

[Rudra Banerjee]

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
Please, if possible, don't  send me MS Word or PowerPoint attachments        
Why?See:  http://www.gnu.org/philosophy/no-word-attachments.html






      Get the freedom to save as many mails as you wish. To know how, go to http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071203/a56ff610/attachment.html>