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
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Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
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Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
