<div dir="ltr">Gavin, Thank you for reply. I did not get the same plot. Can you please paste here the V2O3.struct file you have used for calculation?<div>I think I am doing some symmetry step wrong.</div><div><br></div><div><br></div><div>thanks</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Apr 6, 2020 at 11:03 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div>
<p>Using the V2O3.struct file from your previous email, are you
saying you got the plot of dz2 (a1g), dx2y2+dxy (eg\pi), and
dxz+dyz (eg\sigma) for the V atom doing steps similar to the quick
and sloppy calculation below:<br>
</p>
<p>username@computername:~/wiendata/V2O3$ ls<br>
V2O3.struct<br>
username@computername:~/wiendata/V2O3$ init_lapw -b -vxc 5<br>
...<br>
init_lapw finished ok <br>
username@computername:~/wiendata/V2O3$ run_lapw<br>
...<br>
in cycle 12 ETEST: .0004174250000000 CTEST: .0013278<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW2 END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/V2O3$ x lapw2 -qtl<br>
...<br>
username@computername:~/wiendata/V2O3$ configure_int<br>
...<br>
atom 1 is O<br>
atom 2 is V<br>
...<br>
Enter the index of the atom for which you want to plot the DOS?
(default:total) 2<br>
Select PDOS for V from: tot,s,p,pz,px+py,d,dz2,dx2y2+dxy,dxz+dyz,f
(give a comma-separated list).<br>
dz2,dx2y2+dxy,dxz+dyz<br>
...<br>
Enter the index of the atom for which you want to plot the DOS?
(default:1) end<br>
...<br>
V2O3.int has been created and is ready for use in x tetra.<br>
username@computername:~/wiendata/V2O3$ x tetra<br>
...<br>
</p>
<p>Then, used w2web to plot it.</p>
<p>Temporary Google Photos link to w2wb plot of V PDOS:
<a href="https://photos.app.goo.gl/Cq6yT2krPkzUYTC57" target="_blank">https://photos.app.goo.gl/Cq6yT2krPkzUYTC57</a></p>
<div>On 4/6/2020 4:33 PM, Wasim Raja Mondal
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">Dear Prof Blaha,
<div> Thank you for your reply. I
have done the calculation with the structure file as you
recommended. But in my density of states, a1g, eg1, eg2
are mixed up which is not the case as reported in this
paper. May be I have to define new x and z axis in the
case.inq file. But, I am not able to figure it out. Please
find the structure file and case.inq file that I have. I
am not able to send my DOS because of the space limits.</div>
<div>
<div id="gmail-m_-3918973205825291044gmail-:1uz"><img src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div>
</div>
<div>
<div>
<div>
<div><br>
</div>
<div>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">blebleble</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">R
LATTICE,NONEQUIV.ATOMS 2 167 R-3c</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">MODE OF CALC=RELA
unit=bohr</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 9.371341 9.371341
26.383222 90.000000 90.000000120.000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ATOM -1:
X=0.94382000 Y=0.55618000 Z=0.25000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> MULT= 6
ISPLIT= 8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -1:
X=0.05618000 Y=0.44382000 Z=0.75000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -1:
X=0.55618000 Y=0.25000000 Z=0.94382000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -1:
X=0.44382000 Y=0.75000000 Z=0.05618000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -1:
X=0.25000000 Y=0.94382000 Z=0.55618000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -1:
X=0.75000000 Y=0.05618000 Z=0.44382000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">O NPT= 781
R0=.000100000 RMT= 1.74 Z: 8.00000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">LOCAL ROT MATRIX:
0.0000000 1.0000000 0.0000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">
0.0000000 0.0000000 1.0000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">
1.0000000 0.0000000 0.0000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ATOM -2:
X=0.14783000 Y=0.14783000 Z=0.14783000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> MULT= 4
ISPLIT= 4</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -2:
X=0.85217000 Y=0.85217000 Z=0.85217000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -2:
X=0.64783000 Y=0.64783000 Z=0.64783000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -2:
X=0.35217000 Y=0.35217000 Z=0.35217000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">V NPT= 781
R0=.000050000 RMT= 1.92 Z: 23.00000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">
0.0000000 1.0000000 0.0000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">
0.0000000 0.0000000 1.0000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 12 NUMBER OF
SYMMETRY OPERATIONS</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-1 0 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0-1 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0-1 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0-1 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-1 0 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0-1 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0-1 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0-1 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-1 0 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 3</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 1 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0 1 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 4</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0 1 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 1 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 5</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 1 0 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0 1 0.00000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 6</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0-1 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0-1 0 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-1 0 0 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 7</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0 1 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 1 0 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 0 0 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-1 0 0 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0 0-1 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0-1 0 0.50000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">case.inq file</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-9.0 3.0
Emin Emax</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 2
number of atoms</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 -2 0 0
iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">2 0 1
nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 2 -2 0 0
iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"></span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">3 0 1 2
nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Thanks</span></p>
<font color="#888888">
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Wasim</span></p>
<div><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></div>
</font></div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Apr 5, 2020 at 7:00 AM
Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">As
expected, your struct file is the problem. Why are you using
P1 <br>
symmetry ??<br>
<br>
In this paper they did a NON-SPINPOLARIZED calculation in
LDA!!!<br>
<br>
So when you want to reproduce their results, remove from your
struct <br>
file all the labels, i.e.<br>
<br>
"V 1" --> "V " and so on.<br>
<br>
Please remember, the struct file is sensitive to the colums.
So you have <br>
to overwrite the 1,2,.. by blanks, you must NOT delete the 1,
because <br>
then the rest of the line moves to the left!<br>
<br>
Then follow the recommendations of nn and sgroup.<br>
<br>
You should obtain a struct file with 2 non-equivalent
positions (one V, <br>
one O) and ISPLI=4 instead if ISPLIT=8<br>
<br>
<br>
<br>
Am 05.04.2020 um 08:05 schrieb Gavin Abo:<br>
> If I interpret Prof. Blaha's post at [1] correctly, "x
lapw2 -qtl" <br>
> should automatically give what you need such that you
would not have to <br>
> use "x qtl" (thus, you would not need case.inq if that is
the case).<br>
> <br>
> Referring to the description for line 6 in section '4.3
The “master <br>
> input“ file case.struct' of the WIEN2k 19.1 usersguide
[2] on page 41, <br>
> you will probably just want to check to insure that
isplit was set to 4 <br>
> in case.struct after the "x symmetry" step during
initialization with <br>
> init_lapw.<br>
> <br>
> You might recall the TiC getting started example of
section "3.11.2 <br>
> Density of States (DOS)" on page 24 of the usersguide
[2]. Your <br>
> description below kind of sounds like you might have only
plotted 'tot' <br>
> for the total DOS rather than the PDOS for an individual
atom.<br>
> <br>
> For your V2O3 calculation, I think you will want to make
sure you <br>
> selected the d-z2, (d-xy,dx2-y2), and (d-xz,dyz) by
setting <a href="http://case.int" rel="noreferrer" target="_blank">case.int</a> <br>
> appropriately.<br>
> <br>
> [1] <br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html</a><br>
> [2] <a href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" rel="noreferrer" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
> <br>
> On 4/4/2020 11:26 PM, Wasim Raja Mondal wrote:<br>
>> Gavin,<br>
>> Thank you for your reply. Now, I understand
the group table. <br>
>> I am getting a1g, eg\pi and \eg \sigma as reported in
literature for <br>
>> example in Fig5 of the paper I provided in the link.
But, in my DOS <br>
>> a1g, eg\pi and eg\sigma are still mixed up.<br>
>><br>
>> For that, I tried in case.inq file different new z
and x axis. But I <br>
>> am not getting the DOS as reported in the Fig 5 of
the paper (link I <br>
>> provided.)<br>
>><br>
>> I know I should not ask this type of question here.
But I am <br>
>> struggling bit for many days with this structure. My
question is : <br>
>> starting with cif file , running LAPW,
calculating DOS using qtl with <br>
>> option 4, what new z and x axis should I define in
case.inq file to <br>
>> reproduce the LDA dos for this structure. It is just
simple LDA <br>
>> calculation.<br>
>><br>
>><br>
>> Please let me know if you find with just one look.<br>
>><br>
>><br>
>> Thanks<br>
>> Wasim<br>
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<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
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