[Wannier] too many projection

[Christoph Wolf]

Dear Vineet,

your input file looks somewhat exotic (not a criticism, I am by no ways an
expert); is there a reason you exclude so many bands manually? You define a
disentanglement window but you don't use the feature num_wan=num_bands.

Since the conduction band (LUMO) is usually quite "entangled" I suspect
this will not work. Does it give you a good result in absence of SOC?

going back to your problem, is the calculation "magnetic" (LSDA+SOC) i.e.
did you double the bands compared to the LDA? I remember that spinors
assume 1 electron occupancies. (num_elec_per_state).

Hope this helps!

Chris

On Wed, Jan 24, 2018 at 3:46 PM, VineetKumar Pandey <
vineetkumar.pandey at students.iiserpune.ac.in> wrote:

> Dear Christoph,
>
> I have 9 bands (6 in valence band + 3 in conduction band )and all these
> states comes through projection of Pb:s, Pb:p, I:s,  and I:p.
> without SOC I am able to get my band structure by giving these projections
> but when I include SOC and set spinors=true.
> I get the error. I have projected Dos calculation by quantum espresso
>   where I see less contribution from Pb:s and I:s but I want to include
> them
> it's true I am defining num_band =12 with 3 extra band because I cant
> define num_wann > num_band
> I am giving my case.win file
>
> pbi2.win
>
> num_bands         =   12
> num_wann          =   12
> spinors='true'
> exclude_bands     =  1-16,18,20,22,24,26,28,30, 35
> dis_win_max       = 15.0d0
> dis_froz_max      =  0.0d0
> dis_win_min       =  -10.0d0
> dis_num_iter      = 10000
> dis_mix_ratio     = 0.5d0
> guiding_centres=T
> num_iter          = 5000
> num_print_cycles  = 1000
> conv_window = 1000
>
> Begin Atoms_Frac
> Pb       0.333333333   0.666666667   0.117482216
> I        0.000000000   0.000000000   0.000663845
> I        0.666666667   0.333333333   0.234301639
> End Atoms_Frac
>
> Begin Projections
> Pb:s
> Pb:p
> I:s
> I:p
> End Projections
> bands_num_points = 100
>
> begin kpoint_path
> K 0.3333333333 0.3333333333 0.00000 G 0.00000 0.00000 0.00000
> G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000
> M 0.50000 0.00000 0.00000 K 0.3333333333 0.3333333333 0.00000
> end kpoint_path
> !restart = plot
> !bands_plot = true
> !bands_plot_format=xmgr
> Begin Unit_Cell_Cart
> bohr
> 8.81557061469743463  0.000000000 0.000000000
> -4.40778531175711535 7.63450810076441638 0.000000000
> 0.000000000 0.000000000 30.22911601796930125
> End Unit_Cell_Cart
>
>
>
> Best Wishes
> Vineet Kumar Pandey
> IISER PUNE, INDIA
> PINCODE-411008
>
> Phone: +91 8853094275
>
>
> On Wed, Jan 24, 2018 at 11:51 AM, Christoph Wolf <
> wolf.christoph at qns.science> wrote:
>
>> Dear Vineet,
>>
>> assuming that you have no entangled bands (i.e. the bands with Pb:s, Pb:p
>> ... character are well separated from other bands) you have to match number
>> of bands and number of wannier functions with the number of projections
>> defined.
>>
>> in PbI2 you would have, for example 3 Pb:p and 2 times 3 (=6) I:p
>> projections which alone give 9 projections. Summing them all up has to
>> match your selected bands. You should show the respective parts of your
>> input in order to find out whats wrong!
>>
>> Of course using random projections help because w90 then just puts the
>> defined number of wannier orbitals.
>>
>> Best,
>> Chris
>>
>> On Wed, Jan 24, 2018 at 3:14 PM, VineetKumar Pandey <
>> vineetkumar.pandey at students.iiserpune.ac.in> wrote:
>>
>>> Dear Wannier experts,
>>> I am doing band structure calculation by including SOC for PbI2
>>> when I define projection Pb :p and I: p, I am getting no error,
>>> but when I define projection Pb:s , Pb:p and I:s and I :p. My
>>> calculation gives me error
>>> "param_get_projection: too many projections defined ".
>>> I went on the forum and I found, setting projection random will help me
>>> but I want to do it by including these projections. Please help me to
>>> understand this error
>>> Thanking you in advance
>>> Best Wishes
>>> Vineet Kumar Pandey
>>> IISER PUNE, INDIA
>>> PINCODE-411008
>>>
>>> Phone: +91 8853094275
>>>
>>>
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>
>>>
>>
>>
>> --
>> Postdoctoral Researcher
>> Center for Quantum Nanoscience, Institute for Basic Science
>> Ewha Womans University, Seoul, South Korea
>>
>>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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