With those values of :MVORD you are "OK", it is self-consistent. As my email said large percentage values are an indication of convergence to a trap.

On Mon, Nov 23, 2015 at 8:26 AM, Santu Baidya <santubaidya2...@gmail.com> wrote: > Dear Prof. Laurence Marks, > > Thank you very much for your suggestion. I just checked "grep :MVORD > ". It gives > > :MVORD NDM 150 L1 2.800091E-06 % 5.2649E-02 when started from > collinear ground state. > > Same estimate "grep :MVORD " gives > > :MVORD NDM 150 L1 1.028089E-05 % 1.3122E-01 when started from > scratch. > > So for both cases :MVORD is less than 1% ? > > Please enlighten this little more. > > > > Thanking you and with regards, > > Santu Baidya > > > > > > > > > > > > > > On 23 November 2015 at 19:31, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> Let me add one small thing to what Peter said. Be careful to check that >> you truly have a converged density. It is possible for the scf iterations >> to converge to a trap where the density (:DIS etc) is converged but the >> orbital terms (:MVORD) are not self-consistent. I would estimate that for a >> self-consistent orbital potential :MVORD should be less than 1%. It can be >> necessary to take some measures to climb out of local traps like this, for >> instance by doing "echo 0.1 > .pratt" to force a Pratt step to be included. >> This can be important when -so is included, and in a few cases when it is >> not. >> >> On Mon, Nov 23, 2015 at 7:45 AM, Santu Baidya <santubaidya2...@gmail.com> >> wrote: >> >>> Dear Prof. Blaha, >>> >>> Thank you very much for you reply on this. Actually I did relax the >>> structure under GGA+U approximation. Then took two approaches. In one case >>> I did SCF calculation under GGA+U with relaxed structure and added SOC >>> afterthat. In other case I took relaxed structure and did GGA+U+SOC >>> calculation. >>> Which gave me two different electronic structure for the same relaxed >>> structure. >>> >>> So I have to take lowest energy structure. >>> >>> Thanking you and regards, >>> >>> Santu Baidya >>> >>> >>> >>> >>> >>> On 23 November 2015 at 18:58, Peter Blaha <pbl...@theochem.tuwien.ac.at> >>> wrote: >>> >>>> It is well know that GGA+U calculations can end up in different states >>>> (see previous posts). >>>> >>>> If you have used the same parameters, you should use the total energies >>>> of the two calculations and the one with lower energy should be the better >>>> one (but not necessarily the best !) >>>> >>>> In any case, I always recommend: >>>> >>>> First do a standard GGA calculation (also check forces, if they are >>>> small). >>>> Then add SO and do a GGA+SO calculation (if you really have heavy >>>> elements?) >>>> x lapwdm -up -so to generate density matrices >>>> >>>> and finally add the "U" and do GGA+so+U >>>> >>>> There is, however, no guarantee that you find the lowest energy ground >>>> state ! Sometimes it is good to start with a smaller U-value than >>>> anticipated. >>>> Sometimes you may do a structure relaxation at the GGA-level and use >>>> this structure, >>>> or a structure relaxation at GGA+U (no SO). >>>> >>>> If SO is not a major effect, I'd first do everything without SO. >>>> >>>> ------------------- >>>> From these advices you can see that there is not a unique and save way, >>>> which works in all cases. >>>> >>>> >>>> >>>> On 11/23/2015 12:10 PM, Santu Baidya wrote: >>>> >>>>> Dear Prof. Blaha and wien2k users, >>>>> >>>>> I use wien2k version WIEN2k_14.1. Recently I did spin-orbit >>>>> coupling calculation under GGA+U+SOC approximation with two different >>>>> approaches- one starting from collinear ground state and another >>>>> starting from scratch (random wavefunction). Two approaches give me >>>>> completely different results -metal and insulator. >>>>> >>>>> Please tell me which approach should I accept as solution. >>>>> >>>>> I look forward to get reply. >>>>> >>>>> Thanking you, >>>>> >>>>> Santu Baidya >>>>> University of Duisburg-Essen >>>>> Duisburg >>>>> >>>>> >>>>> >>>>> >>>>> _______________________________________________ >>>>> 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/staff/tc_group_e.php >>>> >>>> -------------------------------------------------------------------------- >>>> _______________________________________________ >>>> 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 >>>> >>> >>> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> Corrosion in 4D: MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> >> _______________________________________________ >> 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 >> >> > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi

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