<div dir="ltr"><div>Dear Aaron, <br></div><div> 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:</div><div><b><br></b></div><div><b>AX<br> 1.00000000000000 <br> 3.3165764906612836 -0.0000000000000000 -0.0000000000000000<br> -1.6582882453306418 2.8722394945466325 -0.0000000000000000<br> 0.0000000000000000 0.0000000000000000 3.3284953826553263<br> A X <br> 1 1<br>Direct<br> -0.0000000000000000 -0.0000000000000000 0.0000000000000000<br> 0.3333333440000033 0.6666666839999991 0.5000000000000000</b></div><div><b><br></b></div><div>thanks,<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jun 14, 2018 at 8:28 PM, Aaron Mahler <span dir="ltr"><<a href="mailto:m.tesseracted@gmail.com" target="_blank">m.tesseracted@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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,<div>-Aaron Mahler</div><div>Duke University <br><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Wed, Jun 13, 2018 at 11:57 PM, pachineela rambabu <span dir="ltr"><<a href="mailto:rams.hcu@gmail.com" target="_blank">rams.hcu@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div>Dear wannier90 users,</div><div> I am trying to calculate the bandstructure of a binary compound <b>AX</b> 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:</div><div><br></div><div><b> <wbr> <wbr> <wbr> ISTART = 1;<br> <wbr> <wbr> <wbr> ICHARG = 11;</b></div><div><b> <wbr> <wbr> <wbr> NBANDS = 96;<br></b></div><div><b> <wbr> <wbr> <wbr> LSORBIT = .TRUE.<br></b></div><div><b> <wbr> <wbr> <wbr> LWANNIER90 = .TRUE.<br> <wbr> <wbr> <wbr> LWRITE_MMN_AMN = .TRUE.</b></div><div><b><br></b></div><div>Also I made the wannier90.win file which contains the following:</div><div><br></div><div><b> <wbr> <wbr> <wbr> begin projections<br> <wbr> <wbr> <wbr> A : s; px; py; pz; dxy; dyz; dxz; dx2-y2; dz2<br> <wbr> <wbr> <wbr> X : s; px; py; pz<br> <wbr> <wbr> <wbr> end projections<br><br> num_bands= 96<br> num_wann = 13 <br> spinors = .true.</b></div><div><b><br></b></div><div>When I run the calculation with vasp_ncl,it is giving following error:</div><div><b><br></b></div><div><b> LDA part: xc-table for Pade appr. of Perdew<br> POSCAR, INCAR and KPOINTS ok, starting setup<br> FFT: planning ...<br> WAVECAR not read<br> entering main loop<br> N E dE d eps ncg rms rms(c)<br>DAV: 1 0.173292417271E+03 0.17329E+03 -0.45606E+03832880 0.383E+02<br>DAV: 2 0.102542135703E+01 -0.17227E+03 -0.14929E+03869792 0.152E+02<br>DAV: 3 -0.153255423290E+02 -0.16351E+02 -0.15504E+02998112 0.496E+01<br>DAV: 4 -0.156308114000E+02 -0.30527E+00 -0.30400E+00****** 0.667E+00<br>DAV: 5 -0.156350969360E+02 -0.42855E-02 -0.42845E-02****** 0.666E-01 0.818E+00<br>DAV: 6 -0.159099972360E+02 -0.27490E+00 -0.92851E-01****** 0.553E+00 0.184E+00<br>DAV: 7 -0.159152495406E+02 -0.52523E-02 -0.41476E-02****** 0.102E+00 0.102E+00<br>DAV: 8 -0.159081830533E+02 0.70665E-02 -0.10847E-02****** 0.581E-01 0.519E-01<br>DAV: 9 -0.159082175772E+02 -0.34524E-04 -0.26205E-03****** 0.202E-01 0.117E-01<br>DAV: 10 -0.159083532455E+02 -0.13567E-03 -0.50433E-04****** 0.951E-02 0.734E-02<br>DAV: 11 -0.159082251449E+02 0.12810E-03 -0.50372E-05****** 0.303E-02 0.160E-02<br>DAV: 12 -0.159082224057E+02 0.27392E-05 -0.64819E-06****** 0.106E-02 0.825E-03<br>DAV: 13 -0.159082224594E+02 -0.53658E-07 -0.51464E-06****** 0.735E-03<br> Projection 1 done.<br> Projection 2 done.<br> Projection 3 done.<br> Projection 4 done.<br> Projection 5 done.<br> Projection 6 done.<br> Projection 7 done.<br> Projection 8 done.<br> Projection 9 done.<br> Projection 10 done.<br> Projection 11 done.<br> Projection 12 done.<br> Projection 13 done.<br> Projection 14 done.<br> Projection 15 done.<br> Projection 16 done.<br> Projection 17 done.<br> Projection 18 done.<br> Projection 19 done.<br> Projection 20 done.<br> Projection 21 done.<br> Projection 22 done.<br> Projection 23 done.<br> Projection 24 done.<br> Projection 25 done.<br> Projection 26 done.<br> Projection 27 done.<br> Projection 28 done.<br> Projection 29 done.<br> Projection 30 done.<br> Projection 31 done.<br> Projection 32 done.<br> Projection 33 done.<br> Projection 34 done.<br> Projection 35 done.<br> Projection 36 done.<br> Projection 37 done.<br> Projection 38 done.<br> Projection 39 done.<br> Projection 40 done.<br> Projection 41 done.<br> Projection 42 done.<br> Projection 43 done.<br> Projection 44 done.<br> Projection 45 done.<br> Projection 46 done.<br> Projection 47 done.<br> Projection 48 done.<br> Projection 49 done.<br> Projection 50 done.<br> Projection 51 done.<br> Projection 52 done.<br> MLWF_WANNIER90: ERROR: number of projections not equal to num_wann 52<br> 26</b></div><div><b><br></b></div><div>Please rectifiy my problem. I hope I will get reply as soon as possible.</div><div><br></div><div>Sincerely,<span class="m_-2787348696139631266HOEnZb"><font color="#888888"><br>-- <br><div class="m_-2787348696139631266m_235550946881118756gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><b>P. Rambabu</b><br></div>PhD Scholor<br></div><div>Physics, IIT Hyderabad<br></div></div>Mobile: 9074508220.<br></div></div></div></div></div></div>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><b>P. Rambabu</b><br></div>PhD Scholor<br></div><div>Physics, IIT Hyderabad<br></div></div>Mobile: 9074508220.<br></div></div></div></div></div></div>
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