Dear Prof. Gavin, Thank you for your reply. But my question is whether it is wrong to do optimization by following the procedure below (as I have already done a calculation with the following line);
runsp_lapw -orb -ec 0.0001 min -I -j "runsp_lapw -orb -I -fc 1.0 -i 40 " with regards, On Tue, 23 Jun 2020 at 10:37, Gavin Abo <gs...@crimson.ua.edu> wrote: > The WIEN2k 19.1 usersguide [1] on page 67 under section 5.1.4 has: > > -dm -> calculate the density matrix (when -so is set, but -orb is > not) > > That seems to indicate that the -dm needs -so to work (e.g., runsp_lapw > -dm -so). If you use "runsp_lapw -dm -orb", the program will probably > ignore the -dm switch and run fine. However, if you care about proper > usage it would seem to be "runsp -orb" without the -dm based on that > description in the usersguide. > > On 21 June 2020, it looks like it was advised in the post [2] to use -min > [3,4]. Based on that, you might want to reconsider your use of the > min_lapw optimize.job line (min -I -j "run_lapw -I -fc 1.0 -i 40 ") in your > email below. > > It looks like it would be fine to use for -orb [5,6] and spin > polarization, in optimize.job for simultaneous optimization of lattice > parameters and atomic positions [7], the following line: > > runsp_lapw -orb -ec 0.0001 -cc 0.01 -fc 1 -min > > However, if you encounter convergence problems, you might have to take the > advice [8,9] to try a crude convergence followed by a more refined > convergence such as: > > runsp_lapw -orb -ec 0.1 -cc 0.01 -fc 4 > save_lapw -d ${i}PreMin > runsp_lapw -orb -ec 0.0001 -cc 0.001 -fc 1 -min > [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20232.html > [3] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html > [4] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18055.html > [5] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18844.html > [6] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19278.html > [7] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18071.html > [8] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17228.html > [9] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18069.html > > On 6/22/2020 7:40 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > Whether this is the correct approach for > editing optimize.job to run simultaneous force optimization with *-dm > -orb and spin polarization* *on*; > > runsp_lapw -dm -orb -ec 0.0001 > > min -I -j "run_lapw -I -fc 1.0 -i 40 " > > # run_lapw -ec 0.0001 # -p -it -cc 0.01 -fc 1 -min > > Looking forward to your response in this regard. > > with regards, > > On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti <shamik15041...@gmail.com> > wrote: > >> Should I edit the optimize.job file by the following way; >> >> runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -fc 1 -min >> >> to run simultaneous optimization of force with -dm -orb switch on >> >> On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti < >> shamik15041...@gmail.com> wrote: >> >>> Thank you Sir. Your advice will be helpful. >>> >>> With regards , >>> >>> On Sun, Jun 21, 2020, 12:50 Peter Blaha <pbl...@theochem.tuwien.ac.at> >>> wrote: >>> >>>> YES ! Force optimization is MUCH more important than anything else. >>>> Lattice parameters are usually well known from experiment (and more >>>> accurate than DFT), but atomic positions are often NOT well known >>>> experimentally. >>>> >>>> Exception: Some structures like NaCl have "fixed positions by >>>> symmetry". >>>> So you have to find out yourself, if you have forces. >>>> >>>> How to do: Simply edit optimize.job and activate the -min switch in >>>> the run_lapw line. >>>> >>>> ad 2): If your minimum is close enough to one of your relaxed >>>> structures: no >>>> However, whenever you change a,b or c, do a force optimization. >>>> >>>> On 6/21/20 9:01 AM, shamik chakrabarti wrote: >>>> > Dear Wien2k users, >>>> > >>>> > I have two queries; >>>> > >>>> > (1) Should we have to do force minimization *simultaneously* for each >>>> > step (a) V optimization, (b) c/a optimization, (c) b/a optimization >>>> for >>>> > a orthorhombic crystal? >>>> > >>>> > (2) After a, b, c optimization should we have to do force >>>> minimization >>>> > again? (I think yes!) >>>> > >>>> > with regards, >>>> > >>>> > -- >>>> > Dr. Shamik Chakrabarti >>>> > Research Fellow >>>> > Department of Physics >>>> > Indian Institute of Technology Patna >>>> > Bihta-801103 >>>> > Patna >>>> > Bihar, India >>>> > >>>> > _______________________________________________ >>>> > 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 >>>> >>> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > _______________________________________________ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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