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Dear Zeina,
<div>difficult to give an answer without looking at the .win input file. If you need more help, you will need to post it too.</div>
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<div>One possible think to check: did you properly specify the kpoints, with the correct points and using enough digits? Are the points compatible with the mp_grid value? Did you use the kmesh.pl script to generate them?</div>
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<div>Best,</div>
<div>Giovanni</div>
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<div>P.S.: Please, remember to add your affiliation at the end of your emails.</div>
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<div><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; ">
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<div>-- </div>
<div>Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (Bātiment MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
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<div>On 13 Jan 2015, at 20:58, Zeina Al-Dolami wrote:</div>
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<div>Dear wannier's owners and developers, <br>
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I have posted one question earlier, but I have not heard any response about it. My question is that I have run wannier90.x -pp to generate the overlaps seedname.nnkp before running pw2wannier90.x. However, they are not generated. I have found the below message<br>
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Unable to satisfy B1 with any of the first 12 shells<br>
Your cell might be very long, or you may have an irregular MP grid<br>
Try increasing the parameter search_shells in the win file (default=12)<br>
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Exiting.......<br>
kmesh_get_automatic<br>
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I have looked for similar cases in the mailing list and found one suggestion to set kmesh_tol=0.00001 by Dr Jonathan Yate. Do I need to add this command to my seedname.win file? I did add it to my seedname.win file, but I got the same error message. I also
tried to reduce the number of kponits chosen if this was the reason, but I still have the same problem. Would you please help me with it? I will appreciate any feedback as I feel that I miss something. Many thanks in advance<br>
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I appreciate your time<br>
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Zeina </div>
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