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 <[email protected]>: > 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 <[email protected]> > >Reply-To: A Mailing list for WIEN2k users < > [email protected]> > >To: A Mailing list for WIEN2k users <[email protected]> > >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 < > [email protected]>: > > 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 <[email protected] 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 < > [email protected]>: > > > > 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 > > > > > > > > > > > >_______________________________________________ > >Wien mailing list > >[email protected] > >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > > > >_______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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