[Pw_forum] "from pzpotrf : error # 1 problems computing cholesky decomposition"

[vega lew]

Dear sir

I have tested a scecond run the error occurred at the same point.
but the error message seems to be a little different. This time is 
"  from  pzpotrf  : error #       841" not the "error #  1"

vega



  Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.059468

     starting charge  919.99822, renormalised to  960.00000

     negative rho (up, down):  0.621E-01 0.000E+00
     Starting wfc are  720 atomic wfcs

     total cpu time spent up to now is    193.35 secs

     per-process dynamical memory:   440.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  0.621E-01 0.000E+00

     total cpu time spent up to now is    751.23 secs

     total energy              = -7247.96686204 Ry
     Harris-Foulkes estimate   = -7258.07931507 Ry
     estimated scf accuracy    <    22.98796274 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.39E-03,  avg # of iterations =  3.0

     negative rho (up, down):  0.619E-01 0.000E+00

     total cpu time spent up to now is   1305.89 secs

     total energy              = -7252.71923993 Ry
     Harris-Foulkes estimate   = -7254.10096935 Ry
     estimated scf accuracy    <     4.63104492 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.82E-04,  avg # of iterations =  3.0

     negative rho (up, down):  0.623E-01 0.000E+00

     total cpu time spent up to now is   1815.69 secs

     total energy              = -7253.30999271 Ry
     Harris-Foulkes estimate   = -7253.45932341 Ry
     estimated scf accuracy    <     0.71665018 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.47E-05,  avg # of iterations =  2.8

     negative rho (up, down):  0.651E-01 0.000E+00

     total cpu time spent up to now is   2328.29 secs

     total energy              = -7253.35733982 Ry
     Harris-Foulkes estimate   = -7253.39732100 Ry
     estimated scf accuracy    <     0.25146000 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.62E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.642E-01 0.000E+00

     total cpu time spent up to now is   2844.30 secs

     total energy              = -7253.38499361 Ry
     Harris-Foulkes estimate   = -7253.39168977 Ry
     estimated scf accuracy    <     0.04134125 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.31E-06,  avg # of iterations = 14.0

     negative rho (up, down):  0.646E-01 0.000E+00

     total cpu time spent up to now is   3646.59 secs

     total energy              = -7253.38599587 Ry
     Harris-Foulkes estimate   = -7253.38854982 Ry
     estimated scf accuracy    <     0.01379492 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  pzpotrf  : error #       841
      problems computing cholesky decomposition 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
[node5:16759] MPI_ABORT invoked on rank 18 in communicator MPI_COMM_WORLD with errorcode 0
forrtl: error (78): process killed (SIGTERM)

Vega Lew
PH.D Candidate in Chemical Engineering

State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China


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