[Wien] problems with plotting the diagrams of DOS, electron density

[Peter Blaha]

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
>
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671