[QE-users] Error in ph.x calculation of rare earth system

[Yujia Teng]

Dear all,
I'm a new user of QE and I'm calculating the phonon at Gamma point of my system with QE v7.2, but it shows the error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine sym_dns (1):
     nwfcU<>counter
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

And I'm wondering if there's a solution to this.

My system is GdAuGe with U=6 eV on Gd-4f orbital. My final goal is computing e-ph coupling of this system with SOC and I've ran example18 of LiCoO2 successfully.

Before encountering this error, I also ran into a few other issues that I managed to resolve according to the user forum. I'm not sure if they're related, but I've included them below to help clarify my setup.


  1.  I use norm conserving pseudopotential instead of those from PSlibrary to solve the 'The phonon code for this Hubbard projectors type is not implemented' error.
  2.  In Hubbard tag, I use 'atomic' instead of 'ortho-atomic' to solve 'm_start > m_end' error.
  3.  I use nosym=.true. to solve the 'FFT grid incompatible with symmetry' error. I don't know why the kpoint mesh 4 8 4 doesn't work, but currently this is the only solution to this FFT issue I have.

The input files are below.
-------------------scf.in--------------------------
&CONTROL
  prefix='GdAuGe',
  calculation='scf', pseudo_dir='./', outdir='./tmp', verbosity='high',
  tprnfor=.true., tstress=.true.,
/
&SYSTEM
  ibrav= 12, nat= 12, ntyp= 4, celldm(1)=16.735377, celldm(2)=0.500000, celldm(3)=0.837581, celldm(4)=-0.500000,
  occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
  ecutwfc = 45, ecutrho = 200, nbnd = 160,
  nspin = 2,
  starting_magnetization(1)= 0.4,
  starting_magnetization(2)=-0.4,
  nosym=.true.
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.3
/
&IONS
/
&CELL
  press_conv_thr=0.1
/
ATOMIC_SPECIES
  Gd1 157.25 Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf
  Gd2 157.25 Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf
  Au 196.96655 Au_ONCV_PBE-1.2.upf
  Ge 72.61 Ge_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS (crystal)
  Gd1  0.0000000000  0.0000000000  0.0000000000
  Gd2  0.5000000000  0.0000000000  0.0000000000
  Gd1  0.0000000000  0.0000000000  0.5000000000
  Gd2  0.5000000000  0.0000000000  0.5000000000
  Au  0.1666670000  0.6666670000  0.2796800000
  Au  0.6666670000  0.6666670000  0.2796800000
  Au  0.3333330000  0.3333330000  0.7796800000
  Au  0.8333330000  0.3333330000  0.7796800000
  Ge  0.3333330000  0.3333330000  0.2114000000
  Ge  0.8333330000  0.3333330000  0.2114000000
  Ge  0.1666670000  0.6666670000  0.7114000000
  Ge  0.6666670000  0.6666670000  0.7114000000
K_POINTS {automatic}
  4 8 4 0 0 0
HUBBARD (atomic)
U Gd1-4f 6.0
U Gd2-4f 6.0

-------------------ph.in--------------------------
phonons of GdAuGe at Gamma
&inputph
  tr2_ph=1.0d-14,
  prefix='GdAuGe',
  outdir='./tmp',
  amass(1)=157.25,
  amass(2)=157.25,
  amass(3)=196.96655,
  amass(4)=72.61,
  fildyn='gdauge.dynG',
/

0.0         0.0 0.0

Best,
Yujia
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