<div dir="ltr">Dear wien2k users,<div><br></div><div> Please disregard my earlier mails. After the 85th iterations at which MSR1a has been changed to MSR1 the updated SCF file is showing very small forces (:FR) < 2 mRy/a.u. per atom. Everything is going smoothly now. </div>
<div><br></div><div>Thank you for your kind attentions.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Aug 29, 2014 at 2:48 PM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Prof. Blaha Sir & wien2k users,<div><br></div><div> In continuation with previous mails I want to further inform that after 85 iterations energy is already converged & the display is saying that MSR1a in case.inm has been changed to MSR1 and that the process will only converge the charge-density now. However, on some atoms the force :FR is still more than 200 mRy/a.u. </div>
<div><br></div><div>Then what about the force convergence?</div><div><br></div><div>Any response regarding this is eagerly awaited.</div><div><br></div><div>Thanking you,</div><div><br></div><div>with regards,</div></div>
<div class="HOEnZb"><div class="h5">
<div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Aug 28, 2014 at 5:31 PM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dera Prof. Blaha Sir,<div><br></div><div> Thank you very much for your reply. It is indeed very helpful. Yes energy convergence has been reached up to ~ 0.001 so far. Also E-tot & FR is decreasing. We are using 14 k-points for a 56 atomic cell. However, there is one doubt...the material is found to be in semiconducting range with a band gap of ~3 eV. Do you think for such a high band-gap material 80 iterations may not be much & should we wait?</div>
<div><br></div><div>Thanks in advance.</div><div><br></div><div>with regards, </div></div><div><div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Aug 28, 2014 at 3:22 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">80 iterations for a more complicated MSR1a optimization is NOT much. I often need a couple of 100 iterations for a big (metallic and magnetic) system with 3d elements.<br>
<br>
However, make sure:<br>
<br>
grep :DIS case.scf is showing a "reasonable" convergence" (eg. it should not stay long above 1.0)<br>
grep :ENE case.scf shows a trend that E-tot is reducing (not necessarily monotonically, but overall .<br>
grep :FR case.scf is decreasing (overall).<br>
<br>
If these criteria are fulfilled, continue.<br>
<br>
If not, you may have started very poorly ?? or you should use a better k-mesh or TEMP+smearing, or your RMT,... is bad ....<div><div><br>
<br>
<br>
On 08/28/2014 10:46 AM, shamik chakrabarti wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
<br>
Dear wien2k users,<br>
<br>
We are doing force minimization of a spinel<br>
compound using MSR1a. After even 80 iterations, force on some atoms are<br>
200 mRy/a.u. while on some atoms it is ~ 7 mRy/a.u. We are using a<br>
mixing grid of default 0.2 in case.inm.<br>
<br>
My query is that should we change this grid to say at 0.5 for speeding<br>
up the process or will that change eventually sets some undesirable<br>
oscillations in the calculation?....or should we just wait with all<br>
default values as long as the force will not come below 5<br>
mRy/a.u.?....or is their any prescription for optimizing the process to<br>
get correct output in real time scale?<br>
<br>
Thanks in advance,<br>
<br>
with regards,<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div></div>
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</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA
</div>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA
</div>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA
</div>