[Pw_forum] error message during phonon calc.

[Dariusz Chrobak]

Dear PWSCF users,
I'm trying to calculate the phonon frequenties at some q-points for Ni FCC.

The following information appears at the start of the ph.x run:


     nbndx  =    15  nbnd   =    15  natomwfc =     6  npwx   =     211
     nelec  =   10.00 nkb   =    18  ngl    =     110
  warning: negative or imaginary core charge    -0.000017    0.000000
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_setup : error #        -1
     occupation numbers probably wrong

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     phonons of ni at 
Gamma                                                    

Can I ignore this message?


My input files are as bellow:


ni.in :

 &control
    calculation='scf'
    prefix='ni',
    pseudo_dir = '/home/pwscf/pseudo//'
 /
 &system
    ibrav=2, celldm(1) =6.66, nat=1, ntyp=1,
    nspin = 2,  starting_magnetization(1)=1.0,
    ecutwfc =30.0, ecutrho = 288.0, nbnd=15,
    occupations='tetrahedra'
 /
 &electrons
    conv_thr=1.0D-6,
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
 Ni 0.0 0.0 0.0
K_POINTS {automatic}
 8 8 8 0 0 0

ni.phG.in :

phonons of ni at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='ni',
  amass(1)=58.69,
  fildyn='ni.dynG',
 /
0.0 0.0 0.0


Best regards
Dariusz Chrobak