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Dear all,<br><br>After several iterations of self-consistent calculation, there is an error encountered. And Information is <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from pzpotrf : error # 1<br>
problems computing cholesky decomposition<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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> <br> iteration # 1 ecut= 25.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 3.0<br> <br> negative rho (up, down): 0.621E-01 0.000E+00<br> <br> total cpu time spent up to now is 755.25 secs<br> <br> total energy = -7247.96686204 Ry<br> Harris-Foulkes estimate = -7258.07931507 Ry<br> estimated scf accuracy < 22.98796274 Ry<br> <br> iteration # 2 ecut= 25.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.39E-03, avg # of iterations = 3.0<br> <br> negative rho (up, down): 0.619E-01 0.000E+00<br> <br> total cpu time spent up to now is 1311.84 secs<br> <br> total energy = -7252.71923993 Ry<br> Harris-Foulkes estimate = -7254.10096935 Ry<br> estimated scf accuracy < 4.63104492 Ry<br> <br> iteration # 3 ecut= 25.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 4.82E-04, avg # of iterations = 3.0<br> <br> negative rho (up, down): 0.623E-01 0.000E+00<br> <br> total cpu time spent up to now is 1824.24 secs<br> <br> total energy = -7253.30999271 Ry<br> Harris-Foulkes estimate = -7253.45932341 Ry<br> estimated scf accuracy < 0.71665018 Ry<br> <br> iteration # 4 ecut= 25.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 7.47E-05, avg # of iterations = 2.8<br> <br> negative rho (up, down): 0.651E-01 0.000E+00<br> <br> total cpu time spent up to now is 2335.96 secs<br> <br> total energy = -7253.35733981 Ry<br> Harris-Foulkes estimate = -7253.39732099 Ry<br> estimated scf accuracy < 0.25146001 Ry<br> <br> iteration # 5 ecut= 25.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.62E-05, avg # of iterations = 2.0<br> <br> negative rho (up, down): 0.642E-01 0.000E+00<br> <br> total cpu time spent up to now is 2852.68 secs<br> <br> total energy = -7253.38499360 Ry<br> Harris-Foulkes estimate = -7253.39168977 Ry<br> estimated scf accuracy < 0.04134125 Ry<br> <br> iteration # 6 ecut= 25.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 4.31E-06, avg # of iterations = 14.0<br> <br> negative rho (up, down): 0.646E-01 0.000E+00<br> <br> total cpu time spent up to now is 3654.50 secs<br> <br> total energy = -7253.38599588 Ry<br> Harris-Foulkes estimate = -7253.38854981 Ry<br> estimated scf accuracy < 0.01379492 Ry<br> <br> iteration # 7 ecut= 25.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from pzpotrf : error # 1<br> problems computing cholesky decomposition<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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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