[Wien] Not able to plot 2 adjacent (parallel) band gap plots in xmgrace.

2012-09-06 Thread Gavin Abo 
The following should help you with your problem.  I assume you have 
generated two agr files with Wien2k, such as "case.bands.agr" and 
"case1.bands.agr".

Both these files have a graph set of g0 specified throughout the inside 
of the files, so the data in both files are combined in the g0 data 
set.  So you need to change the graph set in one of the files to g1.

You can use the simple perl script below to help you do just that.  In 
the directory with "case1.bands.agr" and "renamegset.pl", run in a terminal:

renamegset case1.bands.agr 1 >> caseg1.bands.agr

(notice the output file has a "g" in it so that is doesn't overwrite the 
original file)

renamegset.pl
--
#!/usr/bin/perl
#
# Renames Grace graph set numbers
#
# usage: renamegset file.agr graphnumber
#
# graphnumber is an integer 1,2,...
#
# output to stdout
#
# To redirect stdout to a file:
# renamegset file.agr graphnumber >> outfile.agr

#Opens file.agr
open FILE, "<$ARGV[0]";

#Searches file.agr
while () {

#Regular expression
#For example, replaces g0 with g1
#In general, replaces 0 with the given "graphnumber"
s/([gG])([0-9]+)/g$ARGV[1]/g;

#Prints new file.agr to the screen
print $_;

}

#Closes file.agr
close FILE;
--

After creating "caseg1.bands.agr" with the g1 data set, the file should 
be in the same directory as "case.bands.agr" and the batch file 
"case.bfile".  Then, the two graphs can be plotted together vertically 
(above/below each other) by using in the terminal:

xmgrace -batch case.bfile

You can also modify the "case.bfile" if you want the graphs horizontally 
(side by side) instead.  The same procedure can be extended to plot more 
than two graphs as well.

case.bfile
--
# Usage: xmgrace -batch case.bfile
# Must run in directory with case.bands.agr and caseg1.bands.agr
# Tested with Grace-5.1.22

# Creates a panel of graphs (Example here for 2 rows and 1 column)
arrange(2,1,0.01,0.5,0.5)

# Selects panel graph 0
FOCUS G0

# Reads agr file for graph 0
READ "case.bands.agr"

# Sets the size and placement of graph 0
VIEW 0.2,0.8,0.8,1.2

# Selects panel graph 1
FOCUS G1

# Reads agr file for graph 1
READ "caseg1.bands.agr"

# Sets the size and placement of graph 1
VIEW 0.2,0.1,0.8,0.5
--

On 9/6/2012 10:11 AM, Masood Yousaf wrote:
> Respected Wien2k Users
>
> This is my second email although the problem looks simple. I tried to 
> make 2 band gap plots adjacent (parallel) to each other in xmgrace but 
> when I try to insert the second band gap plot in xmgrace in seperate 
> graph(adjacent to 1st plot), it does not appear. I tried several time 
> with different approaches but was not able to produce two band gap 
> plots adjacent to each other . Kindly guide how can I over come this 
> problem.
>
> Best wishes
> Masood
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Gauss-broadening"(G-b) in the DOS

2012-09-06 Thread Tiem Leong Yoon 
We simulate a tantalate system using LDA+U. We use small k-points, 18,
k-points, and SCF is done in less than 20 cycles. Then it is followed by
LDA+U. After LDA+U, we do DOS  and bandstrtucture calculation separately.

DOS calculation is straight forward in Wien2k. For our system, the space
group is 13, and thus we refer to
http://www.cryst.ehu.es/cryst/get_kvec.html<https://mail2.usm.my/owa/redir.aspx?C=6b51c784aa744c6aa0f9b75ad7f9c13e&URL=http%3a%2f%2fwww.cryst.ehu.es%2fcryst%2fget_kvec.html>
to generate k-mesh, since we need to plot (Gamma, Z, Y, A, B, D, E) points
and we believe that the default and available simple_cubic, bcc, hcp and
fcc cannot generate the case.klist_band file we want.

The problem now is the band-gap value from DOS and bandstrcuture
calculation are the same if we do not do any "Gauss-broadening"(G-b) in the
DOS. It means, if we stick to the default G-b of 0.003, band-gaps from DOS
and Bandstrcuture calculation are basically the same. But if we change the
G-b from 0.003 to, say 0.008, the band gap is observed to change to smaller
value, >10% less than the value before.

Can someone give the reasoning why there is such a difference occured? By
the way, the reason why we adjust the value for G-b is because the graph
will look more resemblance to experimental data plot rather than "spiky"
features for smaller value of G-b

and how to read the values for band-gap? do we read from DOS plot or
bandstructure plot?
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[Wien] Gauss-broadening"(G-b) in the DOS

2012-09-06 Thread Peter Blaha 
I think it is rather clear that a larger "broadening" will make the 
"gap" smaller (and this of course arteficially).

Am 06.09.2012 08:51, schrieb Tiem Leong Yoon:
> We simulate a tantalate system using LDA+U. We use small k-points, 18,
> k-points, and SCF is done in less than 20 cycles. Then it is followed by
> LDA+U. After LDA+U, we do DOS  and bandstrtucture calculation separately.
>
> DOS calculation is straight forward in Wien2k. For our system, the space
> group is 13, and thus we refer to
> http://www.cryst.ehu.es/cryst/get_kvec.html
> 
> to generate k-mesh, since we need to plot (Gamma, Z, Y, A, B, D, E)
> points and we believe that the default and available simple_cubic, bcc,
> hcp and fcc cannot generate the case.klist_band file we want.
>
> The problem now is the band-gap value from DOS and bandstrcuture
> calculation are the same if we do not do any "Gauss-broadening"(G-b) in
> the DOS. It means, if we stick to the default G-b of 0.003, band-gaps
> from DOS and Bandstrcuture calculation are basically the same. But if we
> change the G-b from 0.003 to, say 0.008, the band gap is observed to
> change to smaller value, >10% less than the value before.
>
> Can someone give the reasoning why there is such a difference occured?
> By the way, the reason why we adjust the value for G-b is because the
> graph will look more resemblance to experimental data plot rather than
> "spiky" features for smaller value of G-b
>
> and how to read the values for band-gap? do we read from DOS plot or
> bandstructure plot?
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

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

[Wien] Some questions about wavefunctions

2012-09-06 Thread Peter Blaha 
The wf is written als psi(r)_k = Sum(K) c_K exp(iKr)

So obviously the 3 numbers are the K-vectors (full reciprocal space 
lattice vectors) and the number is the corresponding c_K coefficient.
This c_K is here just a real number, sumetimes it could be a complex number.
and of course the c_K is different for each eigenvalue (1. 2 energy)

>  1.ENERGY   2.ENERGY   3.ENERGY   4.ENERGY
> 5.ENERGY   6.ENERGY   7.ENERGY   8.ENERGY   9.ENERGY
> 0   0   0
> 0.397668   0.00   0.00   0.00
> 0.874538   0.00   0.00   0.00   0.00   REALPART
>-1  -1  -1
> 0.160571  -0.213744   0.063162   0.076688
> Q1) The meaning of "K-vectors" (for example, 0 0 0 or -1 -1 -1 or -1 1
> -1 ...)
> Do they mean the direction(or axis) of the plane waves?
>
> Q2) The meaning of "REALPART"
> What is the reason to write ENERGY1~9(marked REALPART) and ENERGY10~15
> separately?
>
> Q3) The meaning of "#.ENERGY"s
> I think they are the corresponding (linear-combination) 'coefficients'.
> Then, what is the shape of the basis?
> (Is there any recommendable book or paper to find the informations about
> this basis set?)
>
> (2) In case of switching ALM in case.in2
>
> It prints the expansion coefficient Alm, Blm, ...
>
> Q4) The authenticity of Alm, Blm, ...
> For example, according to the equation (2.4) in UG,
> [wavefunction inside atomic sphere] = SUMlm [ ( Alm * ul + Blm * ul_dot
> ) * Ylm ]
> Then, how can I get the informations about ul and ul_dot?
> (Or, the calculated Alm, Blm, ... values are containing ul and ul_dot?)
>
> Thank you for reading this mail.
> Any response will be very helpful for me.
> (If I have some misunderstanding, please point out my mistakes!)
>
> With best regards
>
> Kyohn
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

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

[Wien] Not able to plot 2 adjacent (parallel) band gap plots in xmgrace.

2012-09-06 Thread Masood Yousaf 
Respected Wien2k Users

This is my second email although the problem looks simple. I tried to make 2 
band gap plots adjacent (parallel) to each other in 
xmgrace but when I try to insert the second band gap plot in xmgrace in 
seperate graph(adjacent to 1st plot), it does not 
appear.
 I tried several time with different approaches but was not able to 
produce two band gap plots adjacent to each other . Kindly guide how can
 I over come this problem. 


Best wishes
Masood
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[Wien] Some questions about wavefunctions

2012-09-06 Thread Kyohn Ahn 
Dear WIEN2k users,

Can I ask you some questions about wavefunctions?
I hope to calculate some properties using the informations of wavefunctions.
If I could understand the format of wavefunctions,
I will be able to make a simple program to calculate some properties I want.

There were good messages about this issue,
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html
and I read userguide, introduction(by S. Cottenier), and Singh's book.

However I don't understanding some ideas still.
So... could you help me?



(1) In case of using WFPRI in case.in1

Here are the informations about the wavefunctions of TiC in case.output1.



   RECIPROCAL LATTICE VECTORS

1.ENERGY   2.ENERGY   3.ENERGY   4.ENERGY   5.ENERGY
6.ENERGY   7.ENERGY   8.ENERGY   9.ENERGY
   0   0   0
   0.397668   0.00   0.00   0.00   0.874538
0.00   0.00   0.00   0.00   REALPART
  -1  -1  -1
   0.160571  -0.213744   0.063162   0.076688  -0.173605
0.164494   0.365820   0.065700  -0.251862   REALPART
   1  -1  -1
   0.160571   0.010807   0.216013   0.093693  -0.173605
0.207857  -0.281200   0.207174  -0.066659   REALPART
  -1   1  -1
   0.160571  -0.073154  -0.153052   0.163648  -0.173605
0.014673  -0.085825  -0.397011   0.157074   REALPART
  -1  -1   1
   0.160571  -0.151398   0.000200  -0.180654  -0.173605
-0.387024   0.001205   0.124138  -0.342276   REALPART
   1   1  -1
   0.160571   0.151398  -0.000200   0.180654  -0.173605
-0.387024   0.001205   0.124138   0.342276   REALPART
   1  -1   1
   0.160571   0.073154   0.153052  -0.163648  -0.173605
0.014673  -0.085825  -0.397011  -0.157074   REALPART
  -1   1   1
   0.160571  -0.010807  -0.216013  -0.093693  -0.173605
0.207857  -0.281200   0.207174   0.066659   REALPART
   1   1   1
   0.160571   0.213744  -0.063162  -0.076688  -0.173605
0.164494   0.365820   0.065700   0.251862   REALPART
   0   0  -2
   0.121667  -0.042756   0.043178   0.176478   0.023874
0.00   0.00   0.00  -0.065440   REALPART
...

   RECIPROCAL LATTICE VECTORS

   10.ENERGY  11.ENERGY  12.ENERGY  13.ENERGY  14.ENERGY
15.ENERGY
   0   0   0
   0.00   0.00   0.00   0.00  -0.302844
0.00
  -1  -1  -1
   0.094600   0.291365   0.00   0.00  -0.220060
-0.351710
   1  -1  -1
  -0.319063   0.225903   0.00   0.00  -0.220060
0.351710
...



Q1) The meaning of "K-vectors" (for example, 0 0 0 or -1 -1 -1 or -1 1 -1
...)
Do they mean the direction(or axis) of the plane waves?

Q2) The meaning of "REALPART"
What is the reason to write ENERGY1~9(marked REALPART) and ENERGY10~15
separately?

Q3) The meaning of "#.ENERGY"s
I think they are the corresponding (linear-combination) 'coefficients'.
Then, what is the shape of the basis?
(Is there any recommendable book or paper to find the informations about
this basis set?)



(2) In case of switching ALM in case.in2

It prints the expansion coefficient Alm, Blm, ...

Q4) The authenticity of Alm, Blm, ...
For example, according to the equation (2.4) in UG,
[wavefunction inside atomic sphere] = SUMlm [ ( Alm * ul + Blm * ul_dot ) *
Ylm ]
Then, how can I get the informations about ul and ul_dot?
(Or, the calculated Alm, Blm, ... values are containing ul and ul_dot?)



Thank you for reading this mail.
Any response will be very helpful for me.
(If I have some misunderstanding, please point out my mistakes!)

With best regards

Kyohn
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[Wien] What is command for Electron loss Plot in Xmgrace ? + Multiple band gap problem in xmgrace

2012-09-06 Thread Masood Yousaf 
Respected wien2k Users



I want to plot electron loss plot in xmgrace so kinldy mention the command to 
see electron loss plot in xmgrace. For exmaple, the command to see band gap is 
*.band*. Moreover I treid to make 2 band gap plots adjacent (parallel) to each 
other in xmgrace but when I tried to insert the second band gap plot it does 
not appear. I tried several time with different approaches but was not able to 
produce two band gap plots adjacent to each other . Kindly guide how can I over 
come this problem.



Best wishes
Masood
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