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Dear sir<br><br>I have tested a scecond run the error occurred at the same point.<br>but the error message seems to be a little different. This time is <br>" from pzpotrf : error # 841" not the "error # 1"<br><br>vega<br><br><br><br> Initial potential from superposition of free atoms<br> Check: negative starting charge= -0.059468<br><br> starting charge 919.99822, renormalised to 960.00000<br><br> negative rho (up, down): 0.621E-01 0.000E+00<br> Starting wfc are 720 atomic wfcs<br><br> total cpu time spent up to now is 193.35 secs<br><br> per-process dynamical memory: 440.5 Mb<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 751.23 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 1305.89 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 1815.69 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 2328.29 secs<br><br> total energy = -7253.35733982 Ry<br> Harris-Foulkes estimate = -7253.39732100 Ry<br> estimated scf accuracy < 0.25146000 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 2844.30 secs<br><br> total energy = -7253.38499361 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 3646.59 secs<br><br> total energy = -7253.38599587 Ry<br> Harris-Foulkes estimate = -7253.38854982 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 # 841<br> problems computing cholesky decomposition <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>[node5:16759] MPI_ABORT invoked on rank 18 in communicator MPI_COMM_WORLD with errorcode 0<br>forrtl: error (78): process killed (SIGTERM)<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 /><hr />Discover the new Windows Vista <a href='http://search.msn.com/results.aspx?q=windows+vista&mkt=en-US&form=QBRE' target='_new'>Learn more!</a></body>
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