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Dear all,<br><br>After several  iterations of self-consistent calculation, there is an error encountered. And Information is <br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
&nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; pzpotrf&nbsp; : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; problems computing cholesky decomposition<br>
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>more detail also attached at the bottom. <br>How does this happen? How to cope with this?<br><br>thank you for reading.<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><br><br><br>Self-consistent Calculation<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; iteration #&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp; ecut=&nbsp;&nbsp;&nbsp; 25.00 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=0.30<br>&nbsp;&nbsp;&nbsp;&nbsp; Davidson diagonalization with overlap<br>&nbsp;&nbsp;&nbsp;&nbsp; ethr =&nbsp; 1.00E-02,&nbsp; avg # of iterations =&nbsp; 3.0<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; negative rho (up, down):&nbsp; 0.621E-01 0.000E+00<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total cpu time spent up to now is&nbsp;&nbsp;&nbsp; 755.25 secs<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total energy&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = -7247.96686204 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; Harris-Foulkes estimate&nbsp;&nbsp; = -7258.07931507 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; estimated scf accuracy&nbsp;&nbsp;&nbsp; &lt;&nbsp;&nbsp;&nbsp; 22.98796274 Ry<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; iteration #&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp; ecut=&nbsp;&nbsp;&nbsp; 25.00 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=0.30<br>&nbsp;&nbsp;&nbsp;&nbsp; Davidson diagonalization with overlap<br>&nbsp;&nbsp;&nbsp;&nbsp; ethr =&nbsp; 2.39E-03,&nbsp; avg # of iterations =&nbsp; 3.0<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; negative rho (up, down):&nbsp; 0.619E-01 0.000E+00<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total cpu time spent up to now is&nbsp;&nbsp; 1311.84 secs<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total energy&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = -7252.71923993 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; Harris-Foulkes estimate&nbsp;&nbsp; = -7254.10096935 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; estimated scf accuracy&nbsp;&nbsp;&nbsp; &lt;&nbsp;&nbsp;&nbsp;&nbsp; 4.63104492 Ry<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; iteration #&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp; ecut=&nbsp;&nbsp;&nbsp; 25.00 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=0.30<br>&nbsp;&nbsp;&nbsp;&nbsp; Davidson diagonalization with overlap<br>&nbsp;&nbsp;&nbsp;&nbsp; ethr =&nbsp; 4.82E-04,&nbsp; avg # of iterations =&nbsp; 3.0<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; negative rho (up, down):&nbsp; 0.623E-01 0.000E+00<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total cpu time spent up to now is&nbsp;&nbsp; 1824.24 secs<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total energy&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = -7253.30999271 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; Harris-Foulkes estimate&nbsp;&nbsp; = -7253.45932341 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; estimated scf accuracy&nbsp;&nbsp;&nbsp; &lt;&nbsp;&nbsp;&nbsp;&nbsp; 0.71665018 Ry<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; iteration #&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp; ecut=&nbsp;&nbsp;&nbsp; 25.00 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=0.30<br>&nbsp;&nbsp;&nbsp;&nbsp; Davidson diagonalization with overlap<br>&nbsp;&nbsp;&nbsp;&nbsp; ethr =&nbsp; 7.47E-05,&nbsp; avg # of iterations =&nbsp; 2.8<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; negative rho (up, down):&nbsp; 0.651E-01 0.000E+00<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total cpu time spent up to now is&nbsp;&nbsp; 2335.96 secs<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total energy&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = -7253.35733981 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; Harris-Foulkes estimate&nbsp;&nbsp; = -7253.39732099 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; estimated scf accuracy&nbsp;&nbsp;&nbsp; &lt;&nbsp;&nbsp;&nbsp;&nbsp; 0.25146001 Ry<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; iteration #&nbsp; 5&nbsp;&nbsp;&nbsp;&nbsp; ecut=&nbsp;&nbsp;&nbsp; 25.00 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=0.30<br>&nbsp;&nbsp;&nbsp;&nbsp; Davidson diagonalization with overlap<br>&nbsp;&nbsp;&nbsp;&nbsp; ethr =&nbsp; 2.62E-05,&nbsp; avg # of iterations =&nbsp; 2.0<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; negative rho (up, down):&nbsp; 0.642E-01 0.000E+00<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total cpu time spent up to now is&nbsp;&nbsp; 2852.68 secs<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total energy&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = -7253.38499360 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; Harris-Foulkes estimate&nbsp;&nbsp; = -7253.39168977 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; estimated scf accuracy&nbsp;&nbsp;&nbsp; &lt;&nbsp;&nbsp;&nbsp;&nbsp; 0.04134125 Ry<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; iteration #&nbsp; 6&nbsp;&nbsp;&nbsp;&nbsp; ecut=&nbsp;&nbsp;&nbsp; 25.00 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=0.30<br>&nbsp;&nbsp;&nbsp;&nbsp; Davidson diagonalization with overlap<br>&nbsp;&nbsp;&nbsp;&nbsp; ethr =&nbsp; 4.31E-06,&nbsp; avg # of iterations = 14.0<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; negative rho (up, down):&nbsp; 0.646E-01 0.000E+00<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total cpu time spent up to now is&nbsp;&nbsp; 3654.50 secs<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; total energy&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = -7253.38599588 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; Harris-Foulkes estimate&nbsp;&nbsp; = -7253.38854981 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; estimated scf accuracy&nbsp;&nbsp;&nbsp; &lt;&nbsp;&nbsp;&nbsp;&nbsp; 0.01379492 Ry<br>&nbsp;<br>&nbsp;&nbsp;&nbsp;&nbsp; iteration #&nbsp; 7&nbsp;&nbsp;&nbsp;&nbsp; ecut=&nbsp;&nbsp;&nbsp; 25.00 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=0.30<br>&nbsp;&nbsp;&nbsp;&nbsp; Davidson diagonalization with overlap<br>&nbsp;<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; pzpotrf&nbsp; : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; problems computing cholesky decomposition<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<style>.hmmessage P{margin:0px;padding:0px}body.hmmessage{FONT-SIZE: 10pt;FONT-FAMILY:Tahoma}</style><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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