[Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

Tue Apr 7 05:03:34 CEST 2020

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:

username at computername:~/wiendata/V2O3$ ls
V2O3.struct
username at computername:~/wiendata/V2O3$ init_lapw -b -vxc 5
...
   init_lapw finished ok
username at computername:~/wiendata/V2O3$ run_lapw
...
in cycle 12    ETEST: .0004174250000000   CTEST: .0013278
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

 >   stop
username at computername:~/wiendata/V2O3$ x lapw2 -qtl
...
username at computername:~/wiendata/V2O3$ configure_int
...
atom 1 is O
atom 2 is V
...
Enter the index of the atom for which you want to plot the DOS? 
(default:total) 2
Select PDOS for V from: tot,s,p,pz,px+py,d,dz2,dx2y2+dxy,dxz+dyz,f (give 
a comma-separated list).
dz2,dx2y2+dxy,dxz+dyz
...
Enter the index of the atom for which you want to plot the DOS? 
(default:1) end
...
V2O3.int has been created and is ready for use in   x tetra.
username at computername:~/wiendata/V2O3$ x tetra
...

Then, used w2web to plot it.

Temporary Google Photos link to w2wb plot of V PDOS: 
https://photos.app.goo.gl/Cq6yT2krPkzUYTC57

On 4/6/2020 4:33 PM, Wasim Raja Mondal wrote:
> Dear Prof Blaha,
>                         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.
>
> blebleble
>
> R LATTICE,NONEQUIV.ATOMS   2  167 R-3c
>
> MODE OF CALC=RELA unit=bohr
>
>   9.371341  9.371341 26.383222 90.000000 90.000000120.000000
>
> ATOM  -1: X=0.94382000 Y=0.55618000 Z=0.25000000
>
>           MULT= 6       ISPLIT= 8
>
>       -1: X=0.05618000 Y=0.44382000 Z=0.75000000
>
>       -1: X=0.55618000 Y=0.25000000 Z=0.94382000
>
>       -1: X=0.44382000 Y=0.75000000 Z=0.05618000
>
>       -1: X=0.25000000 Y=0.94382000 Z=0.55618000
>
>       -1: X=0.75000000 Y=0.05618000 Z=0.44382000
>
> O          NPT=  781 R0=.000100000 RMT= 1.74        Z:   8.00000
>
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> 1.0000000 0.0000000 0.0000000
>
> ATOM  -2: X=0.14783000 Y=0.14783000 Z=0.14783000
>
>           MULT= 4       ISPLIT= 4
>
>       -2: X=0.85217000 Y=0.85217000 Z=0.85217000
>
>       -2: X=0.64783000 Y=0.64783000 Z=0.64783000
>
>       -2: X=0.35217000 Y=0.35217000 Z=0.35217000
>
> V          NPT=  781 R0=.000050000 RMT= 1.92        Z:  23.00000
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
>   12      NUMBER OF SYMMETRY OPERATIONS
>
> -1 0 0 0.00000000
>
>  0-1 0 0.00000000
>
>  0 0-1 0.00000000
>
>        1
>
>  0 0-1 0.00000000
>
> -1 0 0 0.00000000
>
>  0-1 0 0.00000000
>
>        2
>
>  0-1 0 0.00000000
>
>  0 0-1 0.00000000
>
> -1 0 0 0.00000000
>
>        3
>
>  0 1 0 0.00000000
>
>  0 0 1 0.00000000
>
>  1 0 0 0.00000000
>
>        4
>
>  0 0 1 0.00000000
>
>  1 0 0 0.00000000
>
>  0 1 0 0.00000000
>
>        5
>
>  1 0 0 0.00000000
>
>  0 1 0 0.00000000
>
>  0 0 1 0.00000000
>
>        6
>
>  0 0-1 0.50000000
>
>  0-1 0 0.50000000
>
> -1 0 0 0.50000000
>
>        7
>
>  0 0 1 0.50000000
>
>  0 1 0 0.50000000
>
>  1 0 0 0.50000000
>
>        8
>
> -1 0 0 0.50000000
>
>  0 0-1 0.50000000
>
>  0-1 0 0.50000000
>
>
>
>
> case.inq file
>
>
>
> -9.0   3.0 Emin  Emax
>
>    2 number of atoms
>
>    1  -2  0  0 iatom,qsplit,symmetrize,locrot
>
> 2   0  1 nL, l-values
>
>    2   -2  0  0 iatom,qsplit,symmetrize,locrot
>
> 3   0  1  2 nL, l-values
>
>
>
> Thanks
>
> Wasim
>
>
>
> On Sun, Apr 5, 2020 at 7:00 AM Peter Blaha 
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
>     As expected, your struct file is the problem.  Why are you using P1
>     symmetry ??
>
>     In this paper they did a NON-SPINPOLARIZED calculation in LDA!!!
>
>     So when you want to reproduce their results, remove from your struct
>     file all the labels, i.e.
>
>     "V 1"  --> "V  "   and so on.
>
>     Please remember, the struct file is sensitive to the colums. So
>     you have
>     to overwrite the 1,2,.. by blanks, you must NOT delete the 1, because
>     then the rest of the line moves to the left!
>
>     Then follow the recommendations of nn and sgroup.
>
>     You should obtain a struct file with 2 non-equivalent positions
>     (one V,
>     one O)  and ISPLI=4 instead if ISPLIT=8
>
>
>
>     Am 05.04.2020 um 08:05 schrieb Gavin Abo:
>     > If I interpret Prof. Blaha's post at [1] correctly, "x lapw2 -qtl"
>     > should automatically give what you need such that you would not
>     have to
>     > use "x qtl" (thus, you would not need case.inq if that is the case).
>     >
>     > Referring to the description for line 6 in section '4.3 The “master
>     > input“ file case.struct' of the WIEN2k 19.1 usersguide [2] on
>     page 41,
>     > you will probably just want to check to insure that isplit was
>     set to 4
>     > in case.struct after the "x symmetry" step during initialization
>     with
>     > init_lapw.
>     >
>     > You might recall the TiC getting started example of section "3.11.2
>     > Density of States (DOS)" on page 24 of the usersguide [2].  Your
>     > description below kind of sounds like you might have only
>     plotted 'tot'
>     > for the total DOS rather than the PDOS for an individual atom.
>     >
>     > For your V2O3 calculation, I think you will want to make sure you
>     > selected the d-z2, (d-xy,dx2-y2), and (d-xz,dyz) by setting
>     case.int <http://case.int>
>     > appropriately.
>     >
>     > [1]
>     >
>     https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html
>     > [2]
>     http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
>     >
>     > On 4/4/2020 11:26 PM, Wasim Raja Mondal wrote:
>     >> Gavin,
>     >>          Thank you for your reply. Now, I understand the
>     group table.
>     >> I am getting a1g, eg\pi and \eg \sigma as reported in
>     literature for
>     >> example in Fig5 of the paper I provided in the link. But, in my
>     DOS
>     >> a1g, eg\pi and eg\sigma are still mixed up.
>     >>
>     >> For that, I tried in case.inq file different new z and x axis.
>     But I
>     >> am not getting the DOS as reported in the Fig 5 of the paper
>     (link I
>     >> provided.)
>     >>
>     >> I know I should not ask this type of question here. But I am
>     >> struggling bit for many days with this structure. My question is :
>     >> starting with cif file , running LAPW, calculating DOS using
>     qtl with
>     >> option 4, what new z and x axis should I define in case.inq
>     file to
>     >> reproduce the LDA dos for this structure. It is just simple LDA
>     >> calculation.
>     >>
>     >>
>     >> Please let me know if you find with just one look.
>     >>
>     >>
>     >> Thanks
>     >> Wasim
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>
>     -- 
>     Peter Blaha
>     Inst.Materials Chemistry
>     TU Vienna
>     Getreidemarkt 9
>     A-1060 Vienna
>     Austria
>     +43-1-5880115671
>
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