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<style>.hmmessage P{margin:0px;padding:0px}body.hmmessage{FONT-SIZE: 10pt;FONT-FAMILY:Tahoma}</style>Dear all<br><br>I have done the relax calculation for my system. Then I downloaded the results<br>file with all the file at $outdir fold from the computer center. And put the last <br>coordinate in the output file to the scf inputfile to carry out the scf calculation in my<br>own cluster in the office. Whe the scf calculation was done, the calculated energy <br>was exactly the same as output file of the relaxed results. The I chage the 'scf' command<br>in &control section directly to 'nscf'. But the 'nscf' output file said, <br> Band Structure Calculation<br> Davidson diagonalization with overlap<br> WARNING: 14 eigenvalues not converged<br><br>And There was also an error occured during the projwfc calculations. the error information <br>was,<br> <br>Calling projwave .... <br> gamma-point specific algorithms are used<br> <br> <br> <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from davcio : error # 10<br> error while reading from file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>There is also another thing I should mentioned that when I doing the relax and scf calculation<br>I set disk_io to 'none' to save communication and disk space. Does these cause the error in the <br>post-processing?<br><br>thank you for reading <br><br>vega<br><br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;">Vega Lew</span></font><br>PH.D Candidate in Chemical Engineering<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br /><hr />Explore the seven wonders of the world <a href='http://search.msn.com/results.aspx?q=7+wonders+world&mkt=en-US&form=QBRE' target='_new'>Learn more!</a></body>
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