set the ngauss = -1 , and try again.<br><br>
<div class="gmail_quote">On Tue, May 31, 2011 at 6:54 PM, Cao TF <span dir="ltr"><<a href="mailto:tfcao@theory.issp.ac.cn">tfcao@theory.issp.ac.cn</a>></span> wrote:<br>
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<div>Dear Q.E users <br>I want to do pdos calculation of graphene with one hydrogen absorbed on it . And the calculation run for a short time before it stopped,with the error massage as follows: <br>Program PROJWFC v.4.2.1 starts on 30May2011 at 20:21:10 <br>
<br>This program is part of the open-source Quantum ESPRESSO suite <br>for quantum simulation of materials; please acknowledge <br><br>Gaussian broadening (read from input): ngauss,degauss= 0 0.010000 <br><br><br>Calling projwave .... <br>
<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% <br>from davcio : error # 10 <br>error while reading from file <br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% <br>
<br>stopping ... <br>"pdos.out" 25L, 1009C 1,0-1 全部 <br>And I have done the scf and nscf calculation before the pdos calculation .My input information for pdos as follow: <br>&inputpp <br>prefix = 'graphene' , <br>
outdir = './tmp' , <br>ngauss = 0 , <br>degauss =0.005 <br>Emax = 2.0 , <br>Emin = -3.0 , <br>lsym = .true. , <br>filpdos = 'graphene.pdos' , <br>filproj = 'graphene.proj' , <br>/ <br>What can be the reasons? Any advice will be greatly appreciated .</div>
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