<div dir="ltr">Hi, <div>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.</div>
<div>Maybe, the initial hydrogen positions are not good enough, but how can I get the proper results?</div><div>This is the input file:</div><div><div>&CONTROL</div><div>                 calculation = 'relax' ,</div>
<div>                      outdir = '/home/xxx' ,</div><div>                  pseudo_dir = '/home/xxx' ,</div><div>                      prefix = 'r1' ,</div><div>               etot_conv_thr = 1.0D-4 ,</div>
<div>               forc_conv_thr = 1.0D-3 ,</div><div>                       nstep = 500 ,</div><div>                     tstress = .true. ,</div><div>                     tprnfor = .true. ,</div><div> /</div><div> &SYSTEM</div>
<div>                       ibrav = 0,</div><div>                         nat = 29,</div><div>                        ntyp = 4,</div><div>                  tot_charge = +1 ,</div><div>                     ecutwfc = 45.D0 ,</div>
<div>                     ecutrho = 450.D0 ,</div><div>                 occupations = 'smearing' ,</div><div>                     degauss = 0.02 ,</div><div>                    smearing = 'methfessel-paxton' ,</div>
<div>                       nspin = 1 ,</div><div>                    noncolin = .false. ,</div><div>            exxdiv_treatment = 'gygi-baldereschi' ,</div><div> /</div><div> &ELECTRONS</div><div>            electron_maxstep = 500,</div>
<div>           scf_must_converge = .true. ,</div><div>                    conv_thr = 1.D-6 ,</div><div>                 mixing_beta = 0.3 ,</div><div> /</div><div> &IONS</div><div>                ion_dynamics = 'bfgs' ,</div>
<div> /</div><div> &CELL</div><div>               cell_dynamics = 'bfgs' ,</div><div>                       press = 0 ,</div><div>                </div><div>/</div><div>CELL_PARAMETERS angstrom</div><div>     5.101656231    0.000000000    0.000000000</div>
<div>     0.000000000   11.2966859      0.000000000</div><div>     0.000000000    0.000000000    6.787044</div><div>ATOMIC_SPECIES</div><div>  </div></div><div>Thank you very much!</div></div>