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

[vega lew]

Dear all,

After several  iterations of self-consistent calculation, there is an error encountered. And Information is 
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     from  pzpotrf  : error #         1

      problems computing cholesky decomposition

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more detail also attached at the bottom. 
How does this happen? How to cope with this?

thank you for reading.

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



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    755.25 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   1311.84 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   1824.24 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   2335.96 secs
 
     total energy              = -7253.35733981 Ry
     Harris-Foulkes estimate   = -7253.39732099 Ry
     estimated scf accuracy    <     0.25146001 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   2852.68 secs
 
     total energy              = -7253.38499360 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   3654.50 secs
 
     total energy              = -7253.38599588 Ry
     Harris-Foulkes estimate   = -7253.38854981 Ry
     estimated scf accuracy    <     0.01379492 Ry
 
     iteration #  7     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
 
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     from  pzpotrf  : error #         1
      problems computing cholesky decomposition
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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