[Pw_forum] A simple problem about display

[Xunlei Ding]

Hi, Ou,

As suggested by Prof. Baroni, here are some details:

Supposing your output file is test.out (even if the optimization is not 
finished, but only done for some optimization steps):
$grep ! test.out
You will get like
------------------
! total energy = -2728.47867910 ryd
! total energy = -2728.47877935 ryd
! total energy = -2728.47893365 ryd
! total energy = -2728.47914358 ryd
! total energy = -2728.47940321 ryd
! total energy = -2728.47969828 ryd
! total energy = -2728.47992015 ryd
! total energy = -2728.48000760 ryd
....
Then you can modify it to
1 -2728.47867910
2 -2728.47877935
3 -2728.47893365
4 -2728.47914358
...
Then you can use gnuplot to plot this data.

Also, I write a little script "plot_energy" to do this job:
Just to use command like:
./plot_energy test.out
---------below is the script 
"plot_energy"-----------------------------------
#!/bin/bash
awk '/!/{i++; print "\t",i,"\t\t" $5}' $1 >plot.temp
gnuplot <<EOF
plot "plot.temp" u 1:2 with linesp
!sleep 5
#see this picture for 5 seconds, you can modify it as you like
exit
EOF
rm plot.temp
-------------------------------------------------------------

For the structure, I think Xcrysden is the best choise.
It can display not only the strusture, but also many many other data 
from pwscf.



Best wishes,
Ding

oulihui666 wrote:

> Dear pwscf users:
> I want to ask a simple problem about display: How to display the curve 
> of change of energy and change of molecular structure in the process 
> of optimization with pwscf? I am really newbie in this thing, sorry 
> about these naive questions...
>
>Thanks a lot  
>
>best regards
>
>     Lihui Ou
>
>
> --
> ======================================
> Lihui Ou
> PH.D Candidate in Electrochemistry
> College of Chemistry and Molecular Science
> Wuhan University,/430072/,Hubei Province,China
> /E-mail:oulihui666 at 126.com <mailto:oulihui666 at 126.com>/
> ======================================
>
>------------------------------------------------------------------------
>
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