[Q-e-developers] Diagonalization error

[Lakshay dheer]

Dear QE developers,

Relaxation calculation to study the adsorption of CO2 on Ni3Ga surface have
been run. The relevant parameters used in the input files are listed below:

*"*  ecutwfc = 40
   ecutrho = 240
   degauss = 0.007

   conv_thr=1d-07
   mixing_beta=0.1d0

   K_POINTS = 3 3 1 0 0 0 *"*

On running the calculation the output files is showing error *"* *from
cdiaghg : error #      2935 diagonalization (ZHEGV*) failed "*

The tag *"  diagonalization= 'cg' " *was added to the *" &ELECTRONS "* part
of the input file. The output file displayed the error *" Error in routine
 cdiaghg (181):  problems computing cholesky "*.

Still, the problem exists. PFA the relevant input and output files.
Looking forward to your response.

Thanks
Regards
Lakshay Dheer
Materials Theory Group
JNCASR, Bengaluru
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