Thanks you sir, lowest symmetry in P1 means it's better to not group individual atoms right? For my example of Sm2Fe17, I should make struct file with 19 individual atoms instead of 5 that x symm of init generates to me (or 8 in certain direction)
My inaccuracy comes from that my struct file changed in -so calculation. Best way to prevent is use P1 with ungrouped all atoms, is it correct? [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 06/11/19, 11:51:42 PM On Tue, Jun 11, 2019 at 11:29 PM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Definitely, MAE calculations should ALWAYS be done with ONE struct file > of lowest symmetry (eventually in P1) to avoid any possible biases. > > Usually initso will change your struct file and reduce symmetry. Take > the reduced symmetry file and put another magnetization direction. > Repeat such that at the end no further symmetry change appears in any of > your desired directions. > > With this struct file do a non-SO calculation with -orb (PS: You should > NEVER use -orb right after init_lapw, but always converge first with > GGA, then create new dmatup/dn files (x lapwdm -up/dn); save and then > continue with -orb. > > Obviously, LDA+U can lead to different (meta-stable) solutions and then > a comparison of total energies is not possible. > > On 6/9/19 6:13 AM, Tuvshin D wrote: > > Dear WIEN2k users, while my normal MAE calculations are being well > > achieved, LDA+U or inclusion of Orbital Potential methods giving not so > > reliable results, makes me wonder if I'm doing correct or not. I'd > > really appreciate if anyone with an experience on MAE calculations make > > quick skim through my steps and point out where did I went wrong. System > > is SmFe and calculating DM and U only on Sm atom. Full list of my given > > commands are included. > > > > 1. I make directory, bring struct file and run (init_lapw) > > 2. Set proper case.indm case.indmc and case.inorb files and run > > (runsp_lapw -p -orb -ec 0.000001 -cc 0.000001 -fc 0.001 -i 500 -NI) > > 3. After reached convergence, (save_lapw -d name) to save results. > > 4. Make 2 new directory for each magnetization directions and copy above > > result to them. > > 5. Run initso_lapw for setup on each of directions. > > 6. Now run (runsp_lapw -p -so -orb -ec 0.000001 -cc 0.000001 -fc 0.001 > > -i 500 -NI) > > 7. Get MAE from difference between energy of 2 directions (from bottom > > of case.scf) as -orb already calculated DM. > > > > Is there any wrong steps, if I were to run SO first then scf, what would > > be its step, or should I include -orb after normal scf. > > > > Thanks for your kind attention, best of all. > > > > > > > > > > Mailtrack > > < > https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> > > > Sender notified by > > Mailtrack > > < > https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> > > > 06/09/19, 1:10:23 PM > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html