[Wien] [SPAM?] Some questions about wavefunctions
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[Wien] Some questions about wavefunctions
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 #.ENERGYs 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120906/4a2c5dad/attachment.htm
[Wien] Gauss-broadening(G-b) in the DOS
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.htmlhttps://mail2.usm.my/owa/redir.aspx?C=6b51c784aa744c6aa0f9b75ad7f9c13eURL=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? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120906/bbb99d6b/attachment.htm
[Wien] Some questions about wavefunctions
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 #.ENERGYs 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] Gauss-broadening(G-b) in the DOS
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 https://mail2.usm.my/owa/redir.aspx?C=6b51c784aa744c6aa0f9b75ad7f9c13eURL=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? ___ 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.
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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120906/41d366c5/attachment.htm
[Wien] Not able to plot 2 adjacent (parallel) band gap plots in xmgrace.
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, $ARGV[0];
#Searches file.agr
while (FILE) {
#Regular expression
#For example, replaces g0 with g1
#In general, replaces 0 with the given graphnumber
s/([gG])([0-9]+)/g$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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