[Pw_forum] Instability of Ni pseudopotential from PW_Library

[Merlin Meheut]

Dear pwscf users and developpers,

I am trying to use the "high accuracy" Ni pseudopotential from pwlibrary
v1.0.0 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF and I have trouble making it
converge for phonon calculations. For example, for fcc nickel metal out of
the Brillouin zone (q=-0.25, 0.25, -0.25), see inputs below. Would you have
any suggestions on fixing this problem?

scf input:
--------------------
Ni metal
 &control
       calculation = 'scf',
      restart_mode = 'from_scratch' ,
            prefix = 'NIMH',
           disk_io = 'default' ,
    pseudo_dir     = './',
    outdir         ='/tmpdir/$LOGNAME/',
    tprnfor        = .true.,
    tstress        = .true.,
/&end

&system
   ibrav=2, celldm(1)=6.659,
 nat=1, ntyp=1, ecutwfc=110.0, ecutrho=660.0,
   nspin=2, starting_magnetization(1)=0.5, occupations='smearing',
smearing='mp', degauss=0.02,
/&end

 &electrons
   electron_maxstep = 80,
          conv_thr = 1.d-7,
       mixing_mode = 'plain',
       startingwfc = 'atomic',
       mixing_beta = 0.5,
/&end

ATOMIC_SPECIES
  Ni  57.9353   Ni.pbe-spn-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal
Ni     0.000000000         0.000000000         0.000000000

K_POINTS  (automatic)
10 10 10 1 1 1
---------------------

ph input:
---------------------
Ni metal
 &inputph
  tr2_ph=1.0d-17,
  prefix='NIMH',
  amass(1)=57.9353,
  outdir='/tmpdir/$LOGNAME/',
  fildyn='mat.${PREFIX}',
 /&end
 -0.2500000   0.2500000  -0.2500000
-----------------------

Thank you very much for any help,

Best regards,

Merlin Méheut



-- 
Merlin Méheut
adresse labo:
GET - OMP   - Université Paul Sabatier
14 avenue Edouard Belin
31400 Toulouse
FRANCE
tel: (+33) 5 61 33 26 17
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