[QE-users] problems computing cholesky

[Punit Kumar]

Hello QE users
Recently I have started working on QE. Currently I am trying to relax La2O3
slab which is 4 layers deep. But while doing the calculation I have
encountered an error which is "Problem computing cholesky". I have searched
this issue on QE mailing list and found that to remove this problem one has
to use norm-conserving PP. I am also using norm-conserving PP but error
still remains the same. Since I am new user I have no clue how to tackle
this problem. Any help to resolve this error is highly appreciated. Below I
have given the crash report and my input file

*CRASH*
     task #         0
     from  cdiaghg  : error #       151
      problems computing cholesky

*Input file*

&CONTROL
                       title = 'lao' ,
                      prefix = 'lao'
                 calculation = 'relax' ,
                restart_mode = 'from_scratch'
                      outdir = './out' ,
                  pseudo_dir =
'/home/punit/Documents/punit/sg15_oncv_upf_2015-10-07/' ,
/
&SYSTEM
                       ibrav = 0,
                    celldm(1)= 1.89 ,
                         nat = 20,
                        ntyp = 2,
                     ecutwfc = 50 ,
                     ecutrho = 500 ,
                 occupations = 'smearing' ,
                    smearing = 'gaussian' ,
                     degauss =  0.020
/
&ELECTRONS
            electron_maxstep = 500 ,
                    conv_thr = 1.0d-5 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
/
&IONS
/
&CELL
/
CELL_PARAMETERS alat
        3.843000000   0.000000000   0.000000000
       -1.921500000   3.328100000   0.000000000
        0.000000000  -0.000000000  48.262800000

ATOMIC_SPECIES
    La  138.90   La_ONCV_PBE-1.0.upf
    O   15.999   O_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS alat
La      0.00000000       2.21880000      13.62680000    1  1  1
La      1.92150000       1.10940000      16.84560000    1  1  1
O       0.00000000       0.00000000      12.00000000    1  1  1
O       0.00000000       2.21880000      16.16450000    1  1  1
O       1.92150000       1.10940000      14.30790000    1  1  1
La      0.00000000       2.21880000      20.09920000    1  1  1
La      1.92150000       1.10940000      23.31800000    1  1  1
O       0.00000000       0.00000000      18.47240000    1  1  1
O       0.00000000       2.21880000      22.63690000    1  1  1
O       1.92150000       1.10940000      20.78030000    1  1  1
La      0.00000000       2.21880000      26.57160000    1  1  1
La      1.92150000       1.10940000      29.79040000    1  1  1
O       0.00000000       0.00000000      24.94480000    1  1  1
O       0.00000000       2.21880000      29.10930000    1  1  1
O       1.92150000       1.10940000      27.25270000    1  1  1
La      0.00000000       2.21880000      33.04400000    0  0  0
La      1.92150000       1.10940000      36.26280000    0  0  0
O       0.00000000       0.00000000      31.41720000    0  0  0
O       0.00000000       2.21880000      35.58170000    0  0  0
O       1.92150000       1.10940000      33.72510000    0  0  0
K_POINTS automatic
4 4 1  0 0 0

Regards
Punit (PhD)
IIT Bombay
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