[Pw_forum] so large magnitude in phonon calculation

[Stefano de Gironcoli]

is your molecule metallic ? what does this mean ? what is the density of 
state at the Fermi energy ?
stefano


Fanshun-Meng wrote:
> Dear ESPRESSO Users:
>
> these days, when i used pw.x and ph.x to find the phonon frequencies of a
> molecular at gamma point, met a serious problem:
>  if I  use "occupied = smearing" in SCF calculation, a part of the ph.x
> output file as follows:
> \#    Pert. #  1: Fermi energy shift (Ry) =     0.1232E+13     0.1115E+11
>
>   if I  use "occupied = tetrahedra" in SCF calculation,  a part of the ph.x
> output file as follows:
> #    Pert. #  1: Fermi energy shift (Ry) =     0.4332E+44     0.1115E+47
>
> no matter which occupied methods were used, why the Fermi energy shift is so
> large(E11 or E45)?
>  or  I make a mistake?
> thank you!
>
> my SCF input file:
>
>  &CONTROL
>                  calculation = 'scf' ,
>                       outdir = './result/' ,
>                       wfcdir = './result/' ,
>                   pseudo_dir = './espresso-4.1.2/pseudo/' ,
>                       prefix = 'ag2h2s' ,
>                        nstep = 300 ,
>  /
>  &SYSTEM
>                        ibrav = 0,
>                    celldm(1) = 28.343722662,
>                          nat = 5,
>                         ntyp = 3,
>                      ecutwfc = 40 ,
>                      ecutrho = 320 ,
>                  occupations = 'tetrahedra' ,
>                      degauss = 0.03 ,
>                     smearing = 'fermi-dirac' ,
>  /
>  &ELECTRONS
>  /
> CELL_PARAMETERS cubic
>      1.000000000    0.000000000    0.000000000
>      0.000000000    1.000000000    0.000000000
>      0.000000000    0.000000000    1.000000000
> ATOMIC_SPECIES
>    Ag  107.86800  Ag.pbe-d-rrkjus.UPF
>     S   32.07000  S.pbe-van_bm.UPF
>     H    1.00800  H.pbe-van_bm.UPF
> ATOMIC_POSITIONS angstrom
>    Ag      6.783586392    7.506654156    7.504688044
>    Ag      9.369904699    7.525335176    7.518919416
>     S      4.245485150    7.495289160    7.482481411
>     H      4.063583478    7.391786920    8.822219040
>     H      4.080059280    8.840841587    7.518732089
> K_POINTS automatic
>   1 1 1   0 0 0
> my phonons PH.X input file:
>
> phono of h2s at Gamma
>  &INPUTPH
>                       outdir = ./result/' ,
>                       prefix = 'ag2h2s' ,
>                       fildyn = 'ag2h2s.dynG' ,
>                        ldisp = .false.,
>                        trans = .true.,
>                      tr2_ph = 1.0E-14 ,
>  /
> 0.0 0.0 0.0
>
>   
> ------------------------------------------------------------------------
>
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