[Pw_forum] Cholesky error for SCF calculations after successful relax

[Jennifer Wohlwend]

I'm trying to ultimately perform el-ph calculations for slabs of Pb but am getting stuck at the scf steps. I've already relaxed the structures and are therefore using inputs that should be ok (I've also checked them in xcrysden and they look fine) so I don't think that is the issue (which was the main 'problem' discussed when I searched the forums for the Cholesky error). For the scf calculation with la2F=.true. case I'm getting the error:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  cdiaghg  : error #       268
      problems computing cholesky
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

for the scf calculation without la2F=.true. I'm getting the error:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

My input file is:
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                      wfcdir = './' ,
                  pseudo_dir = '/lustre/app2/espresso/pseudo/' ,
                      prefix = '3slab' ,
               etot_conv_thr = 1.0d-12 ,
               forc_conv_thr = 1.0d-8 ,
 /
 &SYSTEM
                       ibrav = 14,
                   celldm(1) = 13.04099905,
                   celldm(2) = 1,
                   celldm(3) = 4,
                   celldm(4) = 0,
                   celldm(5) = 0,
                   celldm(6) = -0.5,
                         nat = 12,
                        ntyp = 1,
                     ecutwfc = 55 ,
                     ecutrho = 500 ,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'methfessel-paxton' ,
 /
 &ELECTRONS
            electron_maxstep = 200,
                    conv_thr = 1.0d-12 ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.1 ,
 /
ATOMIC_SPECIES
   Pb  207.20000  Pb.pz-d-van.UPF
ATOMIC_POSITIONS alat
   Pb      0.249963773    0.384871758    0.100000000    0  0  0
   Pb      0.750036227    0.384871758    0.100000000    0  0  0
   Pb      0.000000000    0.817997392    0.100000000    0  0  0
   Pb      0.500072453    0.817997392    0.100000000    0  0  0
   Pb      0.000004073    0.240561951    0.496233365
   Pb      0.500008600    0.240558309    0.496196360
   Pb     -0.249977229    0.673545116    0.496173310
   Pb      0.250037029    0.673564417    0.496147732
   Pb      0.250057067    0.096171478    0.891945156
   Pb      0.749980943    0.096139649    0.891930149
   Pb      0.000045336    0.529277251    0.891922541
   Pb      0.499987964    0.529243108    0.891928512
K_POINTS automatic
  8 8 2   0 0 0
 
the la2F=.true. case is the same except it has la2F=.true. and the K_POINTS are 24 24 8.
Thank you in advance for any advice!
Jennifer Wohlwend
Universal Technology Corporation
 		 	   		  
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