Dear Prof. Marks,<br><br>I've sent the whole output file to your private e-mail as you suggested.<br>Here I just put the result of grep command:<br><br>CVS version:<br>! total energy = -242.65271405 Ry<br>
number of bfgs steps = 0<br>! total energy = -242.66331605 Ry<br> number of bfgs steps = 1<br>! total energy = -242.66341971 Ry<br> number of bfgs steps = 2<br>
! total energy = -242.66342267 Ry<br> bfgs converged in 4 scf cycles and 3 bfgs steps<br>! total energy = -242.66284562 Ry<br><br>v.4.2.1<br>! total energy = -242.65271405 Ry<br>
number of bfgs steps = 0<br>! total energy = -242.64460983 Ry<br> number of bfgs steps = 1<br>! total energy = -242.66331847 Ry<br> number of bfgs steps = 1<br>
! total energy = -242.66341565 Ry<br> number of bfgs steps = 2<br>! total energy = -242.66342170 Ry<br> number of bfgs steps = 3<br>! total energy = -242.66342336 Ry<br>
bfgs converged in 6 scf cycles and 4 bfgs steps<br><br>Best regards,<br>Maxim.<br><br><br><div class="gmail_quote">2011/4/18 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">The latest BFGS has a curvature trap which can change the behavior<br>
particularly if you have too few k-points. Can you please do<br>
<br>
grep -e "! tot" -e bfgs WHATEVER.out<br>
<br>
(where WHATEVER is relevant) and send it to me, perhaps at my private<br>
email (or the full .out file). I am not an expert with QE, but might<br>
be able to say something.<br>
<br>
2011/4/18 νΑΛΣΙΝ πΟΠΟΧ <<a href="mailto:max.n.popov@gmail.com">max.n.popov@gmail.com</a>>:<br>
<div><div></div><div class="h5">> Dear QE developers,<br>
><br>
> comparing vc-relax calculations between BFGS(4.2.1) and the latest BFGS(from<br>
> CVS) I faced with a following problem:<br>
> the newest QE calculates one extra point after achieving convergence<br>
> criteria (etot_conv_thr,force_conv_thr,press_conv_thr),<br>
> which leads to slightly higher total energy.<br>
><br>
> Here are the two latest energies from outputs:<br>
> v.4.2.1 CVS(18.04.2011)<br>
><br>
> -242.66342170 Ry -242.66342267 Ry<br>
> -242.66342336 Ry -242.66284562 Ry<br>
><br>
> One can see that there is a good agreement between the last energy by<br>
> v.4.2.1 and next to the last by CVS-version, whereas<br>
> the last energy by CVS is higher by ~ 0.5 mRy.<br>
><br>
> I tried relax (cell shape fixed) also - it works fine, no extra point<br>
> calculation.<br>
><br>
> --<br>
> Best regards, Max Popov<br>
> Ph.D. student<br>
> Materials center Leoben (MCL), Leoben, Austria.<br>
><br>
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<br>
<br>
<br>
--<br>
Laurence Marks<br>
Department of Materials Science and Engineering<br>
MSE Rm 2036 Cook Hall<br>
2220 N Campus Drive<br>
Northwestern University<br>
Evanston, IL 60208, USA<br>
Tel: (847) 491-3996 Fax: (847) 491-7820<br>
email: L-marks at northwestern dot edu<br>
Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
Chair, Commission on Electron Crystallography of IUCR<br>
<a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu/</a><br>
Research is to see what everybody else has seen, and to think what<br>
nobody else has thought<br>
Albert Szent-Gyorgi<br>
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</blockquote></div>