[Pw_forum] Davidson diagonalization with overlap

[Hadi Arefi]

Dear Qianqian,

Your atomic coordinate could be one of the reasons you are not getting the diagonal matrix! So you better send your input file completely, however sometimes if there is not a segmentation fault, changing diagonalization to ‘cg’ might solve the problem.

Best,

Hadi.

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Qianqian Wang
Sent: 06 May 2014 01:21
To: pw_forum at pwscf.org
Subject: [Pw_forum] Davidson diagonalization with overlap

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!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140506/45a20b4e/attachment.html>