Dear Prof. Blaha, Many thanks for clarfying the issue for me! I will check Shanghai Supercomputer Center (SSC)to see there are such standard Linux softwares as gnuplot, ghostview/ghostscript (gv, gs) and plotgenc. SSC is using Linux system. Cheers, Bing
> > For plotting you need some "plotting software". > > For densities I recommend anyway to use xcrysden > > Otherwise you need the "standard" Linux programs gnuplot and > ghostview/ghostscript (gv, gs). > > You can also use "plotgenc", which can be found at our "unsupported" > software page, but there you need "pgplot". > > Yes, tic.rho is the file for plotting. > > Am 16.02.2012 08:44, schrieb Zhou Bing: > > Dear all, > > I tried to plot electron density for TiC again from beiginning without -c > > and -p flags as Prof. Peter Blaha suggested. Although I have the files such > > as :rho1, :rho2, tic.rho, tic.rho_onedim (empty) and tic.rhopw (empty), it > > seems there is no softwware of "gnuplot" on my directory, thus, I failed in > > producing rhoplot.ps file after using the command of "rhoplot". > > Therefore, it seems that I can not produce the plot of electron density > > through w2web or "rhoplot" due to lack of "gnuplot". > > Please give me further suggestions and instructions about how to plot the > > DOS and electron density diagrams, thank you in advance! > > Bing > > > > PS: tic.rho is the original data for plotting the electron map? > > > > > > > > > >> > >> > >> You should not have set the -c flag. (( "unset" the "complex" > >> calculation flag) > >> > >> And you cannot add -p to lapw2 only (not having done -p for lapw1 > >> previously). > >> > >> I suggest you do it once again from the beginning. > >> > >> Am 15.02.2012 07:42, schrieb Zhou Bing: > >>> Dear all, > >>> > >>> I try to plot the DOS and electronic difference density diagrams for my > >>> borate minerals, before that, I tested the procedures using TiC structure > >>> according to the instructions of w2web step by step as following (also > >>> referring to p. 22 to 26 of the WIEN2k Userguide): > >>> 1. in w2web interface, I chose "Electron density plot" of "Tasks", and I > >>> checked the file of tic.vector as required, however the file tic.vector > >>> is empty, i.e., nothing in it. So I run "x lapw1" as suggested by w2web > >>> and checked tic1.vector again, this time it is not empty anymore although > >>> my computer can only display strange characters of the file on the screen; > >>> 2. then I clicked on buttons of "edit tic.scf1" and "edit tic.scf2" > >>> without changing anything in the two files. However, after I clicked on > >>> button of "x lapw2 -c -p" with Emin of -1 (ignoring Emax), there occurred > >>> such an error message as: > >>> > >>> "head: cannot open `tic.in2c' for reading: No such file or directory > >>> cp: cannot stat `tic.in2c': No such file or directory > >>> old1: Subscript out of range." > >>> > >>> Since there is no such file as tic.in2c in the TiC directory, I run "x > >>> lapw2 -p" (i.e., without -c), then I got such error message as "lapw2para > >>> lapw2.def failed". > >>> > >>> 3. I ignored the above error messages and kept going by clicking on the > >>> buttons of "edit tic.in5c" and "x lapw5 -c" on the w2web window, finally > >>> I clicked on button of "rhoplot" with 2D plot, min of -0.5, max of 2 and > >>> delta of 0.1, finally clicked on the button of "plot the electron > >>> density". > >>> > >>> 4. Unfortunately I got nothing except a little square box with a cross in > >>> red on the w2web window. Then I clicked on the button of "Download the > >>> hardcopy in PostScript format", I was told that the webpage can not found > >>> and the webpage may be missed. > >>> > >>> 5. I found there are such files with "rho" as :rho1, :rho2, tic1.rho, > >>> tic.rho_onedim and tic1.rhopw although the two latter files are empty. > >>> > >>> Thus, my questions are: > >>> 1. the file of tic.rho is the data file for electron density, which can > >>> be displayed by software such as Origin, Excell? > >>> 2. how can I display the proper plots of electron density and DOS on the > >>> w2web window? do I have to install some software under the WIEN2k > >>> directory for plotting? (if yes, I have to ask the permission from SSC > >>> for that) > >>> 3. do the error messages occurred during "x lapw2 -c -p" and "lapw2para > >>> lapw2.def failed" matter? if yes, how can I fix them? > >>> > >>> I am looking forward to hearing from you, any comments and helps will be > >>> highly appreciated! > >>> > >>> Best wishes, > >>> > >>> Bing > >>> > >>> > >>> > >>> > >>> > >>> _______________________________________________ > >>> Wien mailing list > >>> Wien at zeus.theochem.tuwien.ac.at > >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> > >> -- > >> Peter Blaha > >> Inst.Materials Chemistry > >> TU Vienna > >> Getreidemarkt 9 > >> A-1060 Vienna > >> Austria > >> +43-1-5880115671 > >> _______________________________________________ > >> Wien mailing list > >> Wien at zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
