[Pw_forum] Davidson diagonalization with overlap

[Qianqian Wang]

Hi,
All users, I calculated a Ca-Si-O system. After vcrelax, I put one hydrogen
into it and want to find a proper position for hydrogen in this system. But
mostly, the jobs stopped at "Davidson diagonalization with overlap". I
couldn't find the problem. Sometimes, it can run properly, but mostly, I
couldn't get the proper results.
Maybe, the initial hydrogen positions are not good enough, but how can I
get the proper results?
This is the input file:
&CONTROL
                 calculation = 'relax' ,
                      outdir = '/home/xxx' ,
                  pseudo_dir = '/home/xxx' ,
                      prefix = 'r1' ,
               etot_conv_thr = 1.0D-4 ,
               forc_conv_thr = 1.0D-3 ,
                       nstep = 500 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 0,
                         nat = 29,
                        ntyp = 4,
                  tot_charge = +1 ,
                     ecutwfc = 45.D0 ,
                     ecutrho = 450.D0 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 1 ,
                    noncolin = .false. ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
            electron_maxstep = 500,
           scf_must_converge = .true. ,
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.3 ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
                       press = 0 ,

/
CELL_PARAMETERS angstrom
     5.101656231    0.000000000    0.000000000
     0.000000000   11.2966859      0.000000000
     0.000000000    0.000000000    6.787044
ATOMIC_SPECIES

Thank you very much!
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