[Wien] proper k-points for Nd
Victor Zenou
zanov at post.bgu.ac.il
Fri Jan 18 10:33:06 CET 2019
Thanks LDM and FT
I'm repeating these calculations for Nd adding cc 0.001
Victor
בתאריך יום ה׳, 17 בינו׳ 2019 ב-23:02 מאת <tran at theochem.tuwien.ac.at>:
> Hi,
>
> If :DIS at the end of the calculation is in the
> range 0.006-0.2, then it's huge. Do the calculations
> with "-cc 0.0001".
>
> FT
>
> On Thursday 2019-01-17 21:19, Victor Zenou wrote:
>
> >Date: Thu, 17 Jan 2019 21:19:31
> >From: Victor Zenou <zanov at post.bgu.ac.il>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: Re: [Wien] proper k-points for Nd
> >
> >Dear Lauri
> >Thanks for your answer
> >I used only energy convergence criteria (10^-4). Still the charge
> convergence was between 0.006 and 0.2 e.
> >The nearest neighbor distance is 6.856 a.u, I used RMT=2.7 a.u., summed
> to 5.4 which is much lower than 6.856. Usually large RMT is preferred
> to make the
> >calculations as fast as possible. I plan to check a phases in Al-Ti-Nd
> and I chose RMT equal to 2.3, 2.5 and 2.7 respectively.
> >Victor
> >
> >
> >
> >בתאריך יום ה׳, 17 בינו׳ 2019 ב-11:16 מאת Laurence Marks <
> L-marks at northwestern.edu>:
> > With such large RMT you certainly need HDLO for Nd, perhaps both d
> & f. I would not want to use such large RMTs.
> >
> >Have you checked that the charge convergence is good?
> >
> >_____
> >Professor Laurence Marks
> >"Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> >www.numis.northwestern.edu
> >
> >On Thu, Jan 17, 2019, 03:04 Victor Zenou <zanov at post.bgu.ac.il wrote:
> > Hi
> >Here is updated question:
> >
> >Dear Wien2k users
> >
> >I'm using wien2k version 17.1 installed on Ubunto 18.04.
> >
> >I need to calculate the enthalpy of formation of few intermetallic phases
> that include Nd. For that element I used RMT=2.7 a.u. and RMT*Kmax=8.5 for
> >spin-polarization calculations via GGA-PBE. I didn't try spin-orbit
> coupling. Yet.
> >
> >The first stage is to choose proper k-points, which will give accurate
> results (I used 1x10^-4 Ryd for energy convergence) on one hand, but on the
> >other hand won't be expensive in terms of computing time.
> >
> >I noticed that there are large energy fluctuations (1x10^-2 Ryd; which
> are 2 order of magnitude higher than the energy accuracy (defined by
> >convergence criterion), even when I went to 15,000 k-points. Here is a
> list of energy as function of k-points:
> >
> >K-points IBZ E [Ryd]
> >
> > 100 8 -77040.4692
> >
> > 500 38 -77040.4780
> >
> >1000 81 -77040.5062
> >
> >2000 120 -77040.5061
> >
> >3000 208 -77040.4391
> >
> >4000 244 -77040.4699
> >
> >5000 280 -77040.4878
> >
> >7500 455 -77040.4707
> >
> >10000 540 -77040.4881
> >
> >15000 840 -77040.4694
> >
> >
> >
> >I would be happy to get an idea what could have gone wrong.
> >
> >Best regards, Victor
> >
> >
> >
> >בתאריך יום ד׳, 16 בינו׳ 2019 ב-13:59 מאת Victor Zenou <
> zanov at post.bgu.ac.il>:
> >
> > Dear Wien2k users
> >
> > I'm using wien2k version 17.1 installed on Ubunto 18.04.
> >
> > As a part of investigation of intermetallic phases in Al-Ti-Nd
> system, I need to calculate the enthalpy of formation of few phases in
> > that system. For that purpose, I start calculating enthalpy (equal
> to energy at 0K) for each element and phase at their optimal relaxed
> > state. I used spin-polarization calculations. (GGA-PBE) As advised
> in Wien2k website I used the same RMT for each elements: 2.3, 2.5
> > and 2.7 a.u. for Al, Ti and Nd, respectively. Also proper RMT*Kmax
> (7.5 to Ti, 8.5 to Nd and 7.0 for the rest).
> >
> > The first stage is to choose proper k-points, which give you
> accurate results (I used 1x10^-4 Ryd for energy convergence) on one hand,
> > but also some save computing time.
> >
> > The calculation for all elements and phases went OK, but Nd. From
> certain k-points the energy fluctuated between 2 values (differed by
> > 1x10^-2). Attach a list of energy as function of k-points:
> >
> > K-points IBZ E [Ryd]
> >
> > 100 8 -77040.4692
> >
> > 500 38 -77040.4780
> >
> > 1000 81 -77040.5062
> >
> > 2000 120 -77040.5061
> >
> > 3000 208 -77040.4391
> >
> > 4000 244 -77040.4699
> >
> > 5000 280 -77040.4878
> >
> > 7500 455 -77040.4707
> >
> > 10000 540 -77040.4881
> >
> > 15000 840 -77040.4694
> >
> >
> >
> > I tried to get smart and did volume optimization using 4000
> k-points, later 5000 k-points. I got strange results.
> >
> > I would be happy to get an idea what could have gone wrong.
> >
> > I didn't try spin-orbit coupling
> >
> > Best regards, Victor
> >
> >
> >
> >
> >
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