Dear Prof. Laurence Marks,
Thank you very much for your reply. So at the end I would like to ask you that in my cases :MVORD are less than 1%. So I have to choose lowest energy case. Thanking you and with regards, Santu Baidya On 23 November 2015 at 20:33, Laurence Marks <l-ma...@northwestern.edu> wrote: > 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 > > _______________________________________________ > 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 > >
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