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Dear Professor Yates,<BR>
<BR>
Thanks a lot for your help. I just want to let you know that I did go through the example and tried several things before posting anything on the forum and the last thing i want to do is waste your or anyone else's time on simple matters that could be solved by looking at the guide. Sometimes I get stressed because things are not working as I am always anxious and eager to produce resuts and this might be the cause of not seeing the causes of errors I get clearly. I apologise again for any inconvenience. Also I did apply wannier90.x to minimise the spread but it did not produce (at the time) the .chk file. I did the following:<BR>
<BR>
I included same number of kpoints in both scf and nscf files (before I had an automatic grid of 16 16 1 in scf while 216 points in the nscf/ win files). everything is working now.<BR>
<BR>
<BR>
Regards<BR>
<BR>
Elie<BR>
<BR>
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