[Wannier] Regarding Spin-orbit coupling calculation in VASP5.4.4 with wannier90-2.0.1

[pachineela rambabu]

Dear Aaron,
                 My unit cell consists of onle 1 A and 1 X atoms. So, I
have only 2 atoms in the unit cell. Proper help in this regard will be
appreciated. My POSCAR is:










*AX   1.00000000000000          3.3165764906612836   -0.0000000000000000
-0.0000000000000000    -1.6582882453306418    2.8722394945466325
-0.0000000000000000     0.0000000000000000    0.0000000000000000
3.3284953826553263     A    X      1     1Direct -0.0000000000000000
-0.0000000000000000  0.0000000000000000  0.3333333440000033
0.6666666839999991  0.5000000000000000*

thanks,

On Thu, Jun 14, 2018 at 8:28 PM, Aaron Mahler <m.tesseracted at gmail.com>
wrote:

> How many AX are in your unit cell? If it's 4, which I'm guessing it may be
> since 13*4=52, you need to increase your num_wann to 52. Cheers,
> -Aaron Mahler
> Duke University
>
> On Wed, Jun 13, 2018 at 11:57 PM, pachineela rambabu <rams.hcu at gmail.com>
> wrote:
>
>> Dear wannier90 users,
>>                                I am trying to calculate the bandstructure
>> of a binary compound *AX* with VASP.5.4.4to wannier90-2.0.1. I have done
>> scf calculation in VASP and during nscf calculation, I gave the following
>> in INCAR:
>>
>>
>> *
>> ISTART =
>> 1;
>>   ICHARG = 11;*
>>
>> *
>> NBANDS = 96;*
>>
>> *
>> LSORBIT = .TRUE.*
>>
>> *
>> LWANNIER90 =
>> .TRUE.
>> LWRITE_MMN_AMN = .TRUE.*
>>
>> Also I made the wannier90.win file which contains the following:
>>
>>
>>
>>
>>
>>
>>
>>
>> *
>> begin
>> projections
>> A : s; px; py; pz; dxy; dyz; dxz; dx2-y2;
>> dz2
>> X  : s; px; py;
>> pz
>> end projections
>>                                    num_bands=    96
>>
>> num_wann =    13
>>                                       spinors = .true.*
>>
>> When I run the calculation with vasp_ncl,it is giving following error:
>>
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>> * LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS
>> ok, starting setup FFT: planning ... WAVECAR not read entering main
>> loop       N       E                     dE             d eps       ncg
>> rms          rms(c)DAV:   1     0.173292417271E+03    0.17329E+03
>> -0.45606E+03832880   0.383E+02DAV:   2     0.102542135703E+01
>> -0.17227E+03   -0.14929E+03869792   0.152E+02DAV:   3
>> -0.153255423290E+02   -0.16351E+02   -0.15504E+02998112   0.496E+01DAV:
>> 4    -0.156308114000E+02   -0.30527E+00   -0.30400E+00******
>> 0.667E+00DAV:   5    -0.156350969360E+02   -0.42855E-02
>> -0.42845E-02******   0.666E-01    0.818E+00DAV:   6
>> -0.159099972360E+02   -0.27490E+00   -0.92851E-01******   0.553E+00
>> 0.184E+00DAV:   7    -0.159152495406E+02   -0.52523E-02
>> -0.41476E-02******   0.102E+00    0.102E+00DAV:   8
>> -0.159081830533E+02    0.70665E-02   -0.10847E-02******   0.581E-01
>> 0.519E-01DAV:   9    -0.159082175772E+02   -0.34524E-04
>> -0.26205E-03******   0.202E-01    0.117E-01DAV:  10
>> -0.159083532455E+02   -0.13567E-03   -0.50433E-04******   0.951E-02
>> 0.734E-02DAV:  11    -0.159082251449E+02    0.12810E-03
>> -0.50372E-05******   0.303E-02    0.160E-02DAV:  12
>> -0.159082224057E+02    0.27392E-05   -0.64819E-06******   0.106E-02
>> 0.825E-03DAV:  13    -0.159082224594E+02   -0.53658E-07
>> -0.51464E-06******   0.735E-03 Projection   1 done. Projection   2
>> done. Projection   3 done. Projection   4 done. Projection   5
>> done. Projection   6 done. Projection   7 done. Projection   8
>> done. Projection   9 done. Projection  10 done. Projection  11
>> done. Projection  12 done. Projection  13 done. Projection  14
>> done. Projection  15 done. Projection  16 done. Projection  17
>> done. Projection  18 done. Projection  19 done. Projection  20
>> done. Projection  21 done. Projection  22 done. Projection  23
>> done. Projection  24 done. Projection  25 done. Projection  26
>> done. Projection  27 done. Projection  28 done. Projection  29
>> done. Projection  30 done. Projection  31 done. Projection  32
>> done. Projection  33 done. Projection  34 done. Projection  35
>> done. Projection  36 done. Projection  37 done. Projection  38
>> done. Projection  39 done. Projection  40 done. Projection  41
>> done. Projection  42 done. Projection  43 done. Projection  44
>> done. Projection  45 done. Projection  46 done. Projection  47
>> done. Projection  48 done. Projection  49 done. Projection  50
>> done. Projection  51 done. Projection  52 done. MLWF_WANNIER90: ERROR:
>> number of projections not equal to num_wann          52          26*
>>
>> Please rectifiy my problem. I hope I will get reply as soon as possible.
>>
>> Sincerely,
>> --
>> *P. Rambabu*
>> PhD Scholor
>> Physics, IIT Hyderabad
>> Mobile: 9074508220.
>>
>> _______________________________________________
>> Wannier mailing list
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>>
>>
>


-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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