Hi all
I apologize for my insistency, but I dont know much about this subject.
I am working with conjugated polymer, I want to obtain coop analysis
for an isolated infinite polymer chain.
But, I don't know how to obtain the mpr file.
Can some help me?
Thanks in advance, Gregorio
El 28/09/2010 05:06, Nguyen Doan Sau escribió:
Hi,
In more detail, you can do it as followed
Assume you have the output files as outputname.HSX and
outputname.WFSX. For COOP, COHP or PDOS, you can do all of them in the
same way
For COHP/COOP
./mprop -s 0.1 -n 500 -m -25 -M 25 coo
Note: -s parameter for energy smearing in calculate coop/cohp/pdos. It
shoud be approximately equal to (M-m)/n
-n parameter is number of points in coop/cohp/pdos data
-m and -M parameters is the lowest and highest energy point for
coop/cohp/pdos calculation.
For DOS/PDOS
./mprop -s 0.01 -n 500 -m -15 -M 15 pdos
How to make coo.mpr and pdos.mpr.
You can read the examples in Test or from mprop manual. Take BaTiO3
For examples,
coo.mpr file
------
BaTiO3 #outputname
COOP
Ti-O # Coop/cohp for Ba-O which include Ti(3d, 4s,6p) and O(2s,2p)
Ti
2.0 3.0 # Bond distance range in calculating COOP/COHP
O
Ba3d-O2s # Coop/Cohp for Ti(3d)-O(2s)
Ti_3d
2.0 3.0 # Bond distance range in calculating COOP/COHP
O_2s
Ba3d-O2p # Coop/Cohp for Ti(3d)-O(2p)
Ti_3d
2.0 3.0 # Bond distance range in calculating COOP/COHP
O_2p
.
.
-----------
Remember there is no empty line in coo.mpr and pdos.mpr input files
For pdos.mpr
---------
BaTiO3 #outputname
DOS
Ti_dos
Ti
Ti3d
Ti_3d
Ti4s
Ti_4s
O2p
O_2p
.
.
-------------
Rememer put outputname.HSX and outputname.WFSX in the same folder of
coo.mpr and pdos.mpr. For example, BaTiO3.HSX and BaTiO3.WFSX. You can
name coo.mpr and pdos.mpr as batio3_coop.mpr and batio3_pdos.mpr or
any name you want as long as you do
./mprop -s value of s -n value of n -m value of m -M value of M name
of coo file (or name of pdos file)
Best,
Sau Nguyen
U of Houston
--- On *Mon, 27/9/10, Nicolas Leconte /<[email protected]>/* wrote:
From: Nicolas Leconte <[email protected]>
Subject: [SIESTA-L] Re: COOP Utility
To: "Gregorio García Moreno" <[email protected]>,
[email protected]
Date: Monday, 27 September, 2010, 11:52
Simply type "./mprop -h" in the COOP utility folder of SIESTA. It
will give you the manual.
In brief, you need the input files .HSX and .WFSX. You have then
have to execute the mprop executable on an .mpr file which
structure is described in the manual mentioned above. Example .mpr
files are given in the Tests folder...
Sincerely,
Nicolas
2010/9/27 Gregorio García Moreno <[email protected]
</mc/[email protected]>>
Hi Nicolas, Hi all
Nicolas I compiled SIESTA3, and I optimized my structures with
this version, and I attached the keyword "COOP.Write True"
with the aim to obtain COOP analysis. Now, I need to analyze
the outputs?
Once compiled COOP utility? what files must I analyze?
Thanks in advance, Gregorio
