<br>the convergence thread in your script is <span style="font-weight: bold;"><br> conv_thr = 1.d-3 <br></span>which is too large to give any result reliable.<br>The default value is 1.0D-6..<br><span style="font-weight: bold;">
</span><br><div class="gmail_quote">On Dec 3, 2007 5:52 PM, Rudra Banerjee <<a href="mailto:bnrj.rudra@yahoo.com">bnrj.rudra@yahoo.com</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;">hello friends,<br>i am facing a problem. i am trying to relax my system,with input file<br><span style="font-weight: bold;">&control
</span><br style="font-weight: bold;"><span style="font-weight: bold;"> calculation='relax'</span><br style="font-weight: bold;"><span style="font-weight: bold;"> pseudo_dir = '/home/rudra/espresso_work/pseudo/',
</span><br style="font-weight: bold;"><span style="font-weight: bold;"> restart_mode = 'from_scratch' ,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> outdir='.'</span><br style="font-weight: bold;">
<span style="font-weight: bold;"> title='Relax Water Hexamer Book Structure'</span><br style="font-weight: bold;"><span style="font-weight: bold;"> prefix='book'</span><br style="font-weight: bold;">
<span style="font-weight: bold;"> tprnfor=.true., </span><br style="font-weight: bold;"><span style="font-weight: bold;"> tstress=.true.</span><br style="font-weight: bold;"><span style="font-weight: bold;"> nstep=100,
</span><br style="font-weight: bold;"><span style="font-weight: bold;"> /</span><br style="font-weight: bold;"><span style="font-weight: bold;"> &system</span><br style="font-weight: bold;"><span style="font-weight: bold;">
ibrav= 1,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> celldm(1) = 24.,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> nat=18, </span><br style="font-weight: bold;">
<span style="font-weight: bold;"> ntyp= 2,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> ecutwfc = 60.0,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> ecutrho = 180.0
,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> nbnd= 52,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> xc_type = 'BLYP',</span><br style="font-weight: bold;">
<span style="font-weight: bold;"> /</span><br style="font-weight: bold;"><span style="font-weight: bold;"> &electrons</span><br style="font-weight: bold;"><span style="font-weight: bold;"> conv_thr = 1.d-3 </span><br style="font-weight: bold;">
<span style="font-weight: bold;"> /</span><br style="font-weight: bold;"><span style="font-weight: bold;"> &ions</span><br style="font-weight: bold;"><span style="font-weight: bold;"> ion_dynamics = 'bfgs' ,
</span><br style="font-weight: bold;"><span style="font-weight: bold;"> upscale = 30.D0 ,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> trust_radius_max = 5.0D-1 ,</span><br style="font-weight: bold;">
<span style="font-weight: bold;"> trust_radius_min = 1.0D-10 ,</span><br style="font-weight: bold;"><span style="font-weight: bold;"> / </span><br style="font-weight: bold;"><span style="font-weight: bold;">ATOMIC_SPECIES
</span><br style="font-weight: bold;"><span style="font-weight: bold;"> O 16.0d0 O.BLYP.UPF</span><br style="font-weight: bold;"><span style="font-weight: bold;"> H 1.0d0 H.fpmd.UPF</span><br style="font-weight: bold;"><span style="font-weight: bold;">
ATOMIC_POSITIONS (bohr)</span><br style="font-weight: bold;"><span style="font-weight: bold;">O -3.765850089 2.604262152 2.619442162</span><br style="font-weight: bold;"><span style="font-weight: bold;">O 3..257666971
0.556462826 0.567981255</span><br style="font-weight: bold;"><span style="font-weight: bold;">O 0.721513716 5.028138562 1.453740093</span><br style="font-weight: bold;"><span style="font-weight: bold;">O
2.459939568 -1.173597129 -4.376727719</span><br style="font-weight: bold;"><span style="font-weight: bold;">O -0.795639896 -4.762757998 -2.273327611</span><br style="font-weight: bold;"><span style="font-weight: bold;">
O -1.446214713 -2.020509104 2.240245088</span><br style="font-weight: bold;"><span style="font-weight: bold;">H -5.130209799 3.094215504
1.480725193</span><br style="font-weight: bold;"><span style="font-weight: bold;">H -2.297814319 3.717759149 2.145327713</span><br style="font-weight: bold;"><span style="font-weight: bold;">H 2.001314966
-0.548297328 1.386980992</span><br style="font-weight: bold;"><span style="font-weight: bold;">H 3.171211589 0.032349699 -1.239918611</span><br style="font-weight: bold;"><span style="font-weight: bold;">H
1.783161893 3.503054113 1.019956064</span><br style="font-weight: bold;"><span style="font-weight: bold;">H 0.911072560 6.158083552 0.008560339</span><br style="font-weight: bold;"><span style="font-weight: bold;">
H 1.268754221 -2.551175782 -3.887721179</span><br style="font-weight: bold;"><span style="font-weight: bold;">H 3.858660869 -2.043651487 -5.199877530</span><br style="font-weight: bold;"><span style="font-weight: bold;">
H -2.411497662 -5.196233584 -3.045652507</span><br style="font-weight: bold;"><span style="font-weight: bold;">H -1.249081673 -3.902600390 -0.661327634</span><br style="font-weight: bold;"><span style="font-weight: bold;">
H -2.452970050 -0.404000526 2.341480766</span><br style="font-weight: bold;"><span style="font-weight: bold;">H -1.721709152 -2.854164227 3.859806125</span><br style="font-weight: bold;"><span style="font-weight: bold;">
K_POINTS {automatic}</span><br style="font-weight: bold;"><span style="font-weight: bold;">2 2 2 0 0 0 <br></span>whivh is returnning the error:<span style="font-weight: bold;"><br>resetting bfgs history<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br> from bfgs : error # 1<br> bfgs history already reset at previous step<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> stopping ...<br>2<br>i did </span>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?
<br><span style="font-weight: bold;">------<br></span>Rudra<br>Have a
Nice Time<br><span><a href="http://www.bose.res.in/%7Erudra" target="_blank">http://www.bose.res.in/~rudra</a></span><br>Please, if possible, don't send me MS Word or PowerPoint attachments <br><span>Why?See:
<a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a></span><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;">
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<br><br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">
hplan@pku.edu.cn</a>