[Pw_forum] Problems computing Cholesky

[Roberto G. A. Veiga]

Dear PW users,

I am trying to run an nscf calculation to compute the PDOS of a system but I am getting the following error:

Band Structure Calculation
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  cdiaghg  : error #      2763
      problems computing cholesky 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The scf calculation ran fine. Any idea about what might be causing this problem? The input file follows:


&CONTROL
                 calculation = 'nscf' ,
                  pseudo_dir = '../../../../../pseudos/' ,
                      prefix = 'molsup' ,
/
&SYSTEM
                       ibrav = 0,
                   celldm(1) = 50.6576212,
                         nat = 409,
                        ntyp = 6,
                     ecutwfc = 28.00 ,
                     ecutrho = 120.00 ,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(6) = 1.0,
/
&ELECTRONS
                 conv_thr = 1.0D-10 ,
                 mixing_beta = 0.5 ,
/
CELL_PARAMETERS
     1.000000  0.000000  0.00000
     0.500000  0.866025  0.00000
     0.000000  0.000000  0.75000
ATOMIC_SPECIES
   Si   28.09000  Si.pbe-n-rrkjus.UPF
    H    1.00000  H.pbe-rrkjus.UPF
    B   10.81000  B.pbe-n-rrkjus.UPF
    C   12.0107   C.pbe-rrkjus.UPF
    N   14.00674  N.pbe-rrkjus.UPF
   Cu   63.54000  Cu.pbe-dn-rrkjus.UPF
ATOMIC_POSITIONS angstrom
...
K_POINTS automatic
  3 3 1  0 0 0

Thanks in advance,

Roberto Veiga
University of São Paulo, Brazil
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