[Pw_forum] problems with tpss pseudopotential

[shu xu]

Hi,
> I am doing a test of scf of ideal graphene with tpss pseudopotential.
> it crashed with the error
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         6
>      from  pzpotrf  : error #        14
>       problems computing cholesky decomposition
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> you can see from the output that the total energy changed from -22 to
> -2863.
>
>
> iteration #  5     ecut=    40.00 Ry     beta=0.30
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  1.1
>      Warning: cannot save meta-gga kinetic terms: not implemented.
>
>      total cpu time spent up to now is      3.41 secs
>
>      total energy              =     -22.63457069 Ry
>      Harris-Foulkes estimate   =     -22.97866955 Ry
>      estimated scf accuracy    <       2.78503926 Ry
>
>      iteration #  6     ecut=    40.00 Ry     beta=0.30
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  3.6
>      Warning: cannot save meta-gga kinetic terms: not implemented.
>
>      total cpu time spent up to now is      3.68 secs
>
>      total energy              =   -2863.69961690 Ry
>      Harris-Foulkes estimate   =     -22.67770863 Ry
>      estimated scf accuracy    <       0.06270506 Ry
>
>      iteration #  7     ecut=    40.00 Ry     beta=0.30
>      Davidson diagonalization with overlap
>      c_bands:  4 eigenvalues not converged
>      c_bands:  4 eigenvalues not converged
>
>
> &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                   pseudo_dir = '../pseudo' ,
>                      outdir  = './',
>                       prefix = 'GR' ,
>                       wf_collect=.true.,
>                     forc_conv_thr = 1.0D-3,
>                     etot_conv_thr = 1.0D-4,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>  /
>  &SYSTEM
>                        ibrav = 4,
>                    celldm(1) = 4.601,
>                    celldm(3) = 5.0,
>                          nat = 2,
>                         ntyp = 1,
>                      ecutwfc = 40 ,
>                      ecutrho = 320 ,
>                  occupations = 'smearing' ,
>                      degauss = 0.03D0 ,
>                     smearing = 'cold' ,
>  /
>  &ELECTRONS
>                  mixing_mode = 'plain' ,
>                  mixing_beta = 0.3 ,
>              diagonalization = 'david',
>
>  /
> ATOMIC_SPECIES
>     C   12.0107     C.tpss-mt.UPF
> ATOMIC_POSITIONS alat
>     C      0.000000000    0.000000000    0.000000000
>     C      0.000000000    0.577350269    0.000000000
> K_POINTS automatic
>  16 16 1   0 0 0
>
> so what is wrong?
>

Shu Xu
phD of Dept. of Physics
NCSU
USA
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