<div dir="ltr"><div><div><div><div><div><div>Follow this procedure:<br></div>1. Make a directory with your VASP input files. Run VASP with LWANNIER90=.TRUE.<br></div>2. Modify with seedname.win file (which will have been written for you). For some reason I don't understand, the seedname.win file is written slightly incorrectly. You have to change<br>
num_wann = 32 !where I use 32 as an example; this value will be written by VASP<br></div>to<br></div>num_bands= 32 !i.e. the number that was written for num_wann<br>num_wann = N !for N the number of projections you want. e.g. if you want the p projectors for a two-atom basis, num_wann would be 6.<br>
</div>Continue modifying seedname.win with any other parameters you want.<br></div>3. Continue with wannier90 calculations.<br><br>Cheers.<br><div><div><div><div><div><br></div></div></div></div></div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Fri, Nov 8, 2013 at 4:34 AM, dwz <span dir="ltr"><<a href="mailto:dwz4587@163.com" target="_blank">dwz4587@163.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="line-height:1.7;font-size:14px;font-family:arial"><div>To those who may care : </div>
<div>Hi there, the wannier-request system told me that I can mail you to post , I am not sure whether it is a proper way to ask for help of debug . If not ,it will be appreciated ur telling me the right way. </div>
<div>I am using the Vasp2wannier function , which is based on the link between w90 and recompiled vasp, <strong>LWANNIER90_RUN</strong> tag in Vasp's INCAR file boot <font face="Courier New">wannier_run</font> and generate the wannier.min file, which is consistent with the CONTCAR and KPOINTS file . But it is known that VASP is unable to write PROJETION blocks in the wannier.win file , so I have to add it mannually . But rerun of VASP(set <strong>LWANNIER90</strong> = .TRUE in INCAR this time ) with projection included wannier.win always fails . The wannier.wout reports : <span style="font-size:10.5pt;font-family:'Calibri','sans-serif'" lang="EN-US"><strong>param_get_projections: Fewer projections defined than the number of Wannier functions requested . </strong></span></div>
<div><span style="font-size:10.5pt;font-family:'Calibri','sans-serif'" lang="EN-US">Projection block is necessary for the generation fo AMM file . </span></div>
<div><span style="font-size:10.5pt;font-family:'Calibri','sans-serif'" lang="EN-US">So ,how to handle this problem ?</span></div>
<div><span style="font-size:10.5pt;font-family:'Calibri','sans-serif'" lang="EN-US">Any response will be appreciated .</span></div>
<div><span style="font-size:10.5pt;font-family:'Calibri','sans-serif'" lang="EN-US"></span> </div>
<div><span style="font-size:10.5pt;font-family:'Calibri','sans-serif'" lang="EN-US">Best wishes</span></div>
<div><span style="font-size:10.5pt;font-family:'Calibri','sans-serif'" lang="EN-US">Yours</span></div></div><br><br><span title="neteasefooter"><span></span></span><br>_______________________________________________<br>
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<br></blockquote></div><br></div>