<DIV>Dear Stefaan,</DIV> <DIV>Thank you very much for your reply.</DIV> <DIV>I should mention that:</DIV> <DIV>1)the discrepancy in position is 0.122A(1.544A for min-energy and 1.666 A for zero-force)</DIV> <DIV>2)convergence criteria for energy is 0.0001ry and for charge is 0.002 and when I use from</DIV> <DIV>mini for force is 4 mry/au</DIV> <DIV>3)I use RK=7 and mesh 18X18X18 for bulk and 10X10X1 for asupercell with 38 atoms and a surface cell(2X2) .I study about work function and I use from this parameters because :a)give me good value for workfunction and b)for avoid of computational cost of large parameters.</DIV> <DIV>4)when I used mini , I move only one atom ( like when I obtain min of energy ) and all atoms of slab are fixed.</DIV> <DIV> </DIV> <DIV>I have a question,can I fell sure that point obtained from plot
of total energy versus distance of atom from surafce is true point and my problem is calculation of force?with attention to this point that min-energy is obtained in smaller time by plot total energy versus distance of atom from surafce with respect to use of mini.. </DIV> <DIV> </DIV> <DIV> thank you very much for your attention.<BR> Best Regards.<BR> Nasser Zare Dehnavi<BR><BR><BR><B><I>Stefaan Cottenier <Stefaan.Cottenier@fys.kuleuven.be></I></B> wrote:</DIV> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>You need to provide more information, for instance:<BR><BR>* How big is the discrepancy in position?<BR>* How well are your calculations converged and what are your <BR>convergence criteria?<BR>* Did you verify your basis set and k-mesh are well enough to provide <BR>good forces?<BR>* When you used
mini, did you move only one atom, or all of them?<BR>*...<BR><BR>Stefaan<BR><BR><BR><BR>Quoting naser zare <NASER_ZD2000@YAHOO.COM>:<BR><BR>> Hello<BR>> Dear all:<BR>> I use from Wien2k 6.4. I want to obtain position of adsorption of <BR>> atom on a surface.I do it in two way :1)I move atom towards <BR>> surface step by step and I plot total energy<BR>> versus distance from surface and I obtain point of min energy and <BR>> 2)I relax position of atom by MINI, but these two point are not <BR>> the same.on the other hand ,point that obtained by Mini has not <BR>> lowest energy. I want to know reason of this problem .thank you <BR>> very much for your attention.<BR>> Best Regards.<BR>> Nasser Zare Dehnavi<BR>><BR>><BR>><BR>><BR>> ---------------------------------<BR>> Sucker-punch spam with award-winning protection.<BR>> Try the free Yahoo! Mail Beta.<BR><BR><BR><BR>-- <BR>Stefaan Cottenier<BR>Instituut voor Kern- en
Stralingsfysica<BR>K.U.Leuven<BR>Celestijnenlaan 200 D<BR>B-3001 Leuven (Belgium)<BR><BR>tel: + 32 16 32 71 45<BR>fax: + 32 16 32 79 85<BR>e-mail: stefaan.cottenier@fys.kuleuven.be<BR><BR><BR>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p> 
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