<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>                                                                                                ISTART = 1;<br>                                                                                                ICHARG = 11;</b></div><div><b>                                                                                                NBANDS = 96;<br></b></div><div><b>                                                                                                LSORBIT = .TRUE.<br></b></div><div><b>                                                                                                LWANNIER90 = .TRUE.<br>                                                                                                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>                                                                                               begin projections<br>                                                                                               A : s; px; py; pz; dxy; dyz; dxz; dx2-y2; dz2<br>                                                                                               X  : s; px; py; pz<br>                                                                                               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,<br>-- <br><div class="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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