Hallo Peter, thanks for the files. unforunately, the otimize.pl still doesn't show the result of the fit (plot is there) output is in a shortened version:

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Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 a1 1.000 a2 0.000 1.000 a3 -0.725 -0.000 1.000 a4 -0.000 -0.930 0.000 1.000 a5 0.648 0.000 -0.985 -0.000 1.000 the line 174 should contain at least tail -15 (instead of -5) what results in the output of the parameters and the correlation matrix Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 Final set of parameters Asymptotic Standard Error ======================= ========================== a1 = -5573.9 +/- 3.634e-06 (6.519e-08%) a2 = 4.23124e-06 +/- 9.205e-06 (217.5%) a3 = 0.000137795 +/- 2.93e-05 (21.26%) a4 = 7.61902e-06 +/- 1.037e-05 (136.1%) a5 = -1.43164e-05 +/- 2.725e-05 (190.3%) correlation matrix of the fit parameters: a1 a2 a3 a4 a5 a1 1.000 a2 0.000 1.000 a3 -0.725 -0.000 1.000 a4 -0.000 -0.930 0.000 1.000 a5 0.648 0.000 -0.985 -0.000 1.000 or shorter versuion is to use tail -15 fit.log | head -7 because I don't think that the correlation matrix is needed in the w2web output (it's found in fit.log anyway) the result is then only Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 Final set of parameters Asymptotic Standard Error ======================= ========================== a1 = -5573.9 +/- 3.634e-06 (6.519e-08%) a2 = 4.23124e-06 +/- 9.205e-06 (217.5%) a3 = 0.000137795 +/- 2.93e-05 (21.26%) a4 = 7.61902e-06 +/- 1.037e-05 (136.1%) a5 = -1.43164e-05 +/- 2.725e-05 (190.3%) the optimize.pl file changed in the latter way is attached Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Donnerstag, 17. Mai 2018 12:32 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Problems when trying to plot E vs c/a Thanks for the report. Modified eplot_lapw and SRC_w2web/htdocs/exec/optimize.pl attached. On 05/16/2018 04:20 PM, Fecher, Gerhard wrote: > Dear c/a fitters, > This concerns the latest Wien2k version > I receive only the content of > test_opt.analysis > when I try with w2web to plot E vs c/a > but neither the result of the fit nor the plot are shown, > this seems to be a problem with the present version of the > eplot > script > > when I use the eplot script of version 14.2 it is nearly ok, however, > there are still two issues: instead of the result of the fit, the > "correlation matrix of the fit parameters" is shown > and the figure is missing. > Reason is that eplot and optimize.pl do not work well together: > optimize.pl > prints the last 5 lines of fit.log (but the result is before these lines) and > expects the graph as case.c_over_a.png (but has a different name .coa.) > > this can be solved by changing the two lines > line 169 change "CASE.c_over_a.png" > $umps = qx(cp $DIR/$CASE.coa.png $tempdir/$SID-$$.png); > line 173 change "tail -5" > $OUT .= qx(cd $DIR;echo ' ';echo "Fit of: E = a1 + a2*x + a3*x^2 > + a4*x^3 + a5*x^4";tail -15 fit.log); > > or indeed, by changing eplot (I just did not find fast how to supress the > output of the correlation matrix) > > It would also nice to have the minimum (should be prepared by findmincoa > called in eplot) in the fit.log and w2web output. > > > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo > [gs...@crimson.ua.edu] > Gesendet: Dienstag, 15. Mai 2018 06:40 > An: wien@zeus.theochem.tuwien.ac.at > Betreff: Re: [Wien] Finite temperature DFT: electronic free energy > > I think you found a bug in init_lapw. The fix seems like it should be simple > though. On line 498 in the init_lapw script in the sed command, it looks > like $fermit just needs changed to $fermits. > > I made a patch file called init_lapw.patch [ > https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ], which you should > be able to apply and try simply using: > > username@computername:~/Desktop$ cd $WIENROOT > username@computername:~/WIEN2k$ wget > https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/init_lapw.patch > username@computername:~/WIEN2k$ patch -b init_lapw init_lapw.patch > patching file init_lapw > > Maybe F is the :ENE (TOTAL ENERGY) in case.scf. > > I tried following what a previous user did [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10319.html ] > but with a quick TiC calculation using run_lapw in WIEN2k 17.1: > > T = 1000 K = 0.00633 Ry > init_lapw -b -fermits 0.00633 > TiC.scf::ENE : ********** TOTAL ENERGY IN Ry = -1783.95041939 > TiC.output2: Kb * T = 0.00633000 > TiC.output2: -T*Entr = -0.00054181 > > T = 0 K = 0.0 Ry > init_lapw -b -fermits 0.0 > TiC.scf::ENE : ********** TOTAL ENERGY IN Ry = -1783.94928338 > TiC.output2: Kb * T = 0.00180000 > TiC.output2: -T*Entr = -0.00005329 > > F_1000K - F_0K = (E - T*S) - (E - 0) = -T*S = -1783.95041939 - > (-1783.94928338) = -0.001136 => -T*S = -0.001136 > > If -T*S divided by 2: > > -T*S = -0.001136/2 = - 0.000568 <- This seems reasonably close to the above > -0.00054181 for T = 1000 K. > > As I recall, the -T*S term was doubled in WIEN2k versions after 2014 [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10319.html ]. > > Though, there may be a flaw in my above calculation. > > On 5/14/2018 5:35 PM, Sabry Moustafa wrote: > > Hi; > > I am interested in the electronic free energy (F=E-TS) using the finite > temperature DFT using Fermi-Dirac statistics (i.e., Mermin's extension to 0 K > DFT) -- i.e., I am not just looking for Fermi-Dirac as a broadening/smearing > technique. So,how this can be done in WIEN2k? > > It looks like I have to define "-fermits X" in the init_lapw command (where > X= kT, in Ry). But when I did (T=1000K in my case): > > init_lapw -b -fermits 0.00633 > > I got "fermit: Undefined variable." at the end. This is fixed though when > defined fermit as well: > > init_lapw -b -fermit 0.00633 -fermits 0.00633 > > So, do I have to define both? > > > Also, where can I find this "free energy F". It does not seem to be the > "TOTAL ENERGY" in case.scf. Seems like I need to add this "TOTAL ENERGY" (E) > to "-T*Entr" (-TS) in case.output2 file to get F? > > > Thanks ; > > Sabry > > :-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-: > Sabry G. Moustafa, Ph.D. > Department of Chemical and Biological Engineering, > University at Buffalo, The State University of New York. > 511 Furnas Hall > Buffalo, NY 14260-4200 > 716-645-1186 (office) > 716-239-8543 (cell) > E-mail: sabry...@buffalo.edu<mailto:sabry...@buffalo.edu> > _______________________________________________ > 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 --------------------------------------------------------------------------

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optimize.pl**

*Description:* optimize.pl

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