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Dear QE users,</div>
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When I calculate the PDOS for isolated gas molecule by projwfc.x , it stop with an error :</div>
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<span> Calling pprojwave .... <br>
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<div> Problem Sizes <br>
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<div> natomwfc = 2<br>
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<div> nbnd = 24<br>
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<div> nkstot = 128<br>
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<div> npwx = 6346<br>
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<div> nkb = 4<br>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<div> Error in routine blk2cyc_zredist (1):<br>
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<div> nb less than the number of proc<br>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<div> stopping ...<br>
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<div>AFAIK, I should increase the nbnd in scf and nscf, right? But I wonder that is the nbnd will affect the final PDOS of H2 ?<br>
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<div>Thanks a lot </div>
<div>Clarence</div>
<div>City University of Hong Kong</div>
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