[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 05:41:58 CEST 2020
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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