Dear Dr. Peter Blaha Sir,<div><br></div><div>We are using a version with MSEC1 in case.inm</div><div><br></div><div>Sir it was experimentally verified that it is an insulator (conductivity in the range of 10^ -7 in room temperature).</div>
<div><br></div><div>Each iteration is taking 1hr. 50 mins and it has crossed already more than 60 iterations (considering time loss of around 10 hr due to power failure....<b>but each time we have started from where it ends...we have used "run anyway" option)</b></div>
<div><b><br></b></div><div>Sir we have set OMP_NUM_THREAD = 8 and it using all the 8 processors as can also been seen from CPU_MONITOR</div><div><br></div><div>Sir we will wait for another week and see what happens. We have data for experimental band gap and we can compare it with the theoretically obtained one.</div>
<div><br></div><div>Sir thank you very much for your reply.</div><div><br></div><div>with best regards,</div><div>Shamik Chakrabarti<br><br><div class="gmail_quote">On Mon, Jun 6, 2011 at 11:47 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">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;">Are you using a recent version with MSEC1 in case.inm or an older one ?<br>
<br>
As was mentioned several times gefore: changing the mixing parameter will most likely<br>
NOT help with the new methods.<br>
<br>
Using TEMP instead of TETRA may help convergence (but a too large value is dangerous).<br>
<br>
Do you have a metallic or insulating state (I understand it SHOULD be an insulator, but do<br>
you get it ?)<br>
<br>
How many iterations did you run ? Sometimes (but not very often) more than 40 are required ..<br>
<br>
Timing is strange. 56 atoms is not that big and it should not take a week ...<br>
(? 2-fold k-point parallelization ?; OMP_NUM_THREAD =2??? to utilize all 4 cores ??)<br>
<br>
I guess nobody can answer if your convergence is sufficient or not. It depends on the prupose<br>
of your calculation. You need to monitor other<br>
quantities like MMT or MMIxxx, FER, forces, :GAP,....<br>
<br>
Am 05.06.2011 22:17, schrieb shamik chakrabarti:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">
Dear wien2k users,<br>
<br>
We are running a SCF calculation for a *56 inequivalent atoms* unit cell. We have included spin polarization and self interaction correction (GGA+U) in<br>
this calculation. The calculation has been run for one week now without any errors. We are using a system having *Intel Xeon quad core processor and 8GB RAM*. We are using *14 K<br>
points* and a *mixing factor 0.1*. The energy and charge convergence were achieved up to *0.04*. Once energy convergence has also gone up to 0.008 but then again a bit diverges to<br>
come up to 0.04. Now my question is::<br>
<br>
(1) Is it possible to achieve charge and energy convergence up to 0.0001 with this unit cell using the above mentioned system if we consider that all the interactions applied for<br>
this<br>
material is proper?<br>
(2) If it is achievable then can we estimate how much time it can take given the no. of inequivalent atoms, K points, mixing parameter and nature of the processor?<br>
(3) If we are not able to achieve that much of convergence (0.0001) even after a long time (say 2 weeks) then is it right to stop the calculation if we achieve a stability in<br>
convergence<br>
and say it is up to 0.01?<br>
(4) If we take the convergence up to 0.01 then how much reliable will be the further calculation of its properties (DOS) given the no. of K points is 14?<br>
<br>
(5) If we do not get the convergence say at least up to 0.01 is it right to increase the mixing parameter to say 0.15 or 0.20 given the system is a *localized magnetic system*?<br>
<br>
The system is an insulator and also contain Fe. Thats why we have also consider self interaction correction (GGA+U).<br>
<br>
Please forgive us for such a long email. We have to right it in this way as the calculation has already been taken a long time and are indicating to take longer time still.<br>
Any reply in this regard will be very helpful for us. Thanks in advance.<br>
<br>
with best regards,<br>
<br>
--<br>
Shamik Chakrabarti<br>
Research Scholar<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br>
<br></div></div>
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</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>