<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 class="gmail-yj6qo gmail-ajU"><div id="gmail-:1uz" class="gmail-ajR" tabindex="0"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div><div class="gmail-adL"><div class="gmail-adm"><div class="gmail-im"><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 class="gmail-HOEnZb gmail-adL"><div class="gmail-adm"></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">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>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671<br>
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