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

Wasim Raja Mondal wasimr.mondal at gmail.com
Tue Apr 7 05:45:14 CEST 2020 

I mean I got dz2,d (x2-y2)+xy, dyz+xz, But they are not as decoupled as
yours.

On Mon, Apr 6, 2020 at 11:41 PM Wasim Raja Mondal <wasimr.mondal at gmail.com>
wrote:

> 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?
> I think I am doing some symmetry step wrong.
>
>
> thanks
>
> On Mon, Apr 6, 2020 at 11:03 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> 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>
>> 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
>>> > 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
>>> > _______________________________________________
>>> > Wien mailing list
>>> > Wien at zeus.theochem.tuwien.ac.at
>>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> > SEARCH the MAILING-LIST at:
>>> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>> --
>>> Peter Blaha
>>> Inst.Materials Chemistry
>>> TU Vienna
>>> Getreidemarkt 9
>>> A-1060 Vienna
>>> Austria
>>> +43-1-5880115671
>>>
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>
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