hello,
I want to use maps code to find ground state of specific concentration of material. Say for Sr0.2B0.8TiO3. So I want to fix the lattice site for Ti and O, but varying position of Ba and Sr,but keep fixing their ratio, (4:1) there might be many configuration, so how can I get the minimum energy structure from these configurations?
Thank you .
Thank you avdw.
I have run mmaps for multi component. I have some additional questions. If I have 4 components, How can I map the energy with concentration and found the ground state ? for two-component, I was using mapsrep, but I think now I should use mmapsrep,Am I right ? using mmapsrep, I got mapsrep.gnu file where I found
"splot ‘./gs_lines.out’ u (0.5*(2*+)/(++)):(sqrt(3)/2*()/(++$)):($6) t "known gs" w lp pt 4"
which is a 3d-plot and my gnuplot can not plot this out. Can anyone tell me how can I perform this plot ?
Any help will be appreciated. Thanks in advanced.
after running mmapsrep, the following gnuplot command generated.
set title "Fitted Energies"
unset border
unset xtics
unset ytics
set view equal xy
#center=(.5,sqrt(3)/6,0.0)
#unset key
splot ‘./gs_lines.out’ u (0.5*(2*+)/(c1++)):(sqrt(3)/2*()/(c1++$))
6) t "known gs" w lp pt 4,
'./fit.out' u (0.5*(2*+$)/(c1++)):(sqrt(3)/2*()/(c1++$))6) t "known str" w p pt 1,
'./newgs.out' u (0.5*(2*+$)/(c1++)):(sqrt(3)/2*()/(c1++$))5) t "predicted gs" w p pt 3,
'./predstr.out' u (0.5*(2*+$)/(c1++)):(sqrt(3)/2*()/(c1++$)):($5) t "predicted" w p pt 0
as far I am understanding there are no column number after $, so how it going to work ? If I want to plot separately, which column should I use ? I am using 4 components system including vacancy.
Thanks all.
You need to use mmaps instead of maps (it’s the multicomponent version of maps). mmaps lets you specify a crange.in file that provides linear inequalities that the concentrations must satisfy. See mmaps -h and look for crange for the syntax.
Dear ajjackson,
Thank you for your reply. As far I understand -c0=a -c1=b will specify first elements concentration, that is ok for two element system. But my system consist of 4 elements. So In that case how can I specify each elements concentration ?
Thank you again.
mmapsrep needs column numbers as arguments.
mmapsrep -h displays:
Display the output of mmaps in graphical form.
Syntax: mmapsrep [-e] c1 c2 c3"
where c1,c2,c3 are the column numbers of the compositions to plot
the optional switch -e tells the code to plot structures flagged with error too.
You can use the concentration range set with the MAPS options
-c0
and
-c1
to force MAPS to focus on a particular composition range. And you can make that range very narrow! There will still be a few calculations performed outside that range to help develop the model, but the ground-state search will focus on those configurations.
Hello,
Where can I find compositions and corresponding column numbers for mmapsrep input?