<div dir="ltr">Dear Prof. Marks and F. Tran<div>Thank you so much for your helpful suggestions. I was already doing the spin polarization calculations. I have got the convergence by using</div><div>mixing factor 0.1, starting calculation with PRATT and then switched to MSR1 after 7 cycles, and the command runsp_lapw -cc 0.00001 -in1ef -i 150</div><div>The obtained magnetic moment was 2.00009.</div><div><br></div><div>Dear Tran I would really appreciate if you share some more details about case.struct file. It will definitely be helpful for me as well as for others. </div><div><br></div><div>Kind Regards</div><div>Dr. Sajjad</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Dec 29, 2014 at 3:50 AM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@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">The calculation for an isolated atom with a code which uses periodic<br>
boundary conditions (like WIEN2k) is not trivial. This is what I have done<br>
recently for most atoms of the periodic table (excluding f-systems), and<br>
for some of the transition-metal atoms this was extremely difficult to<br>
achieve convergence.<br>
<br>
A few hints (that I used):<br>
<br>
1) It is important (and necessary depending on the atom) to reduce the<br>
symmetry from cubic to, e.g., orthorhombic to be able to access the<br>
electronic configuration with the lowest energy (this is the procedure<br>
followed by several research groups like VASP for instance).<br>
If necessary I can give more details about the case.struct that I used.<br>
<br>
2) lapw0 requires a lot of memory, while lapw1 requires both<br>
memory and time. To reduce computer time for lapw1, I was using<br>
iterative digonalization (this was my command for all atoms):<br>
runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI<br>
<br>
3) For the Ni atom the magnetic moment should be 2:<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.00238<br>
<br>
4) I was using the default setting for mixer.<br>
<br>
F. Tran<div class="HOEnZb"><div class="h5"><br>
<br>
On Sun, 28 Dec 2014, Laurence Marks wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you use for<br>
bulk Ni, particularly as I assume you are doing the calculation to get an<br>
enthalpy of formation. You may have to use the mpi versions as it is<br>
probably too large for a non-mpi run.<br>
<br>
If you are doing WC+U (or -ineece) the U (or on-site hybrid) removes the<br>
phase transition so convergence should be simple.<br>
<br>
Straight WC is not a simple calculation because the physics for an isolated<br>
Ni atom is wrong. With wrong physics there is in fact no guarantee that the<br>
calculation will ever converge!<br>
<br>
___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody<br>
else has thought"<br>
Albert Szent-Gyorgi<br>
<br>
On Dec 28, 2014 11:47 AM, "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>> wrote:<br>
<br>
You almost certainly need to run spin polarized, probably MSR1<br>
(GREED 0.1), TEMPS (room temp). The convergence is complicated<br>
for WC (& simple GGAs) due to an electronic phase transition<br>
between sp & d occupation near the fixed point.<br>
<br>
___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think<br>
what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
<br>
On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" <<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>><br>
wrote:<br>
Dear Users I am running SCF calculation for Ni with<br>
lattice constant of 30 Bohr and using WC-GGA. The<br>
calculation is not converging even upto 100<br>
iterations and more. To solve the problem I have<br>
performed following steps<br>
<br>
switched to TEMPS = 0.005 from TETRA<br>
Changed MSR1 to PRATT<br>
changed mixing factor (increase and decrease from 0.2)<br>
<br>
Thanking in advance. <br>
<br>
Dr. Sajjad<br>
<br>
<br>
</blockquote>
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