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Dear Abdul,
<div class="">I think that error is generated by the VASP interface and not by Wannier90, so you should probably ask to the VASP forum.</div>
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<div class="">Best,</div>
<div class="">Giovanni</div>
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<blockquote type="cite" class="">
<div class="">On 4 Apr 2018, at 08:06, Abdul Jalil <<a href="mailto:abdul@mail.ustc.edu.cn" class="">abdul@mail.ustc.edu.cn</a>> wrote:</div>
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Dear users
<div class="">I want to calculate band strucure usin wannier function.after running scf in the calculations of bandstructure using PBE-wannier i found following error.</div>
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<div class=""><b class=""><font color="#ff6600" class="">VERY BAD NEWS! internal error in subroutine IBZKPT:</font></b></div>
<div class=""><b class=""><font color="#ff6600" class=""> Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 96</font></b></div>
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<div class="">Input files are given below</div>
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<div class=""><b class="">KPOINTS: </b></div>
<div class="">Automatic mesh</div>
<div class="">0 </div>
<div class="">G </div>
<div class="">15 15 1 </div>
<div class="">0 0 0</div>
<div class=""><b class="">INCAR:</b></div>
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<div class=""> PREC = A # medium, high low</div>
<div class=""> #ISTART = 0 # job : 0-new 1-cont 2-samecut</div>
<div class=""> #ICHARG = 12 # 1-file 2-atom 10-const</div>
<div class=""> NPAR = 28</div>
<div class=""> GGA = PE</div>
<div class=""> ENCUT = 500</div>
<div class=""> NELM = 100</div>
<div class=""> EDIFF = 1E-06 # stopping-criterion for ELM</div>
<div class=""> LREAL = F # Auto, T, F, real-space projection</div>
<div class=""> ISMEAR = 0 ; SIGMA = 0.01 # broadening in eV -4-tet -1-fermi 0-gaus</div>
<div class=""> NELMIN= 8</div>
<div class=""> NELMDL= -5 # of ELM steps</div>
<div class=""> EDIFFG = -0.01 # stopping-criterion for IOM</div>
<div class=""> IBRION = -1 # ionic relax: 0-MD 1-quasi-New 2-CG</div>
<div class=""> ISYM = 0 # 0-nonsym 1-usesym 2-fastsym</div>
<div class=""> DOS and BANDS related values:</div>
<div class=""> EMIN = 10.00</div>
<div class=""> EMAX = -10.00 # energy-range for DOS</div>
<div class=""> EFERMI = 0.00</div>
<div class=""> NBANDS = 196</div>
<div class=""> IALGO = 48 # algorithm</div>
<div class=""> LORBIT = 11 # 0 simple, 1 ext, 2 COOP (PROOUT) </div>
<div class=""> <b class="">LWANNIER90 = .TRUE.</b></div>
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<div class="">Please suggest solution.</div>
<div class="">Regards</div>
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<blockquote style="margin: 0 0 0 40px ; border: none ; padding: 0px" class=""><a href="http://www.ustc.edu.cn/" target="_blank" class=""><font color="#333399" size="2" class=""><span style="line-height: 1.2" class="">Best Regards<br class="">
</span><span style="line-height: 1.2" class="">Abdul Jalil<br class="">
</span><span style="line-height: 1.2" class="">PhD Student<br class="">
</span><span style="line-height: 1.2" class="">Department of Material Science & Engineering<br class="">
</span><span style="line-height: 1.2" class="">University of Science and Technology </span></font></a></blockquote>
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