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

[Timrov Iurii]

Dear Yujia,

Please indicate your affiliation.


  *   Error in routine sym_dns (1):

  *        nwfcU<>counter

Try the latest version of Quantum ESPRESSO.


  *
My final goal is computing e-ph coupling of this system with SOC

This cannot be done currently with the ph.x code because it does not support DFPT+U with noncolin=.true. and lspinorb=.true.

Greetings,
Iurii

----------------------------------------------------------
Dr. Iurii TIMROV
Tenure-track scientist
Laboratory for Materials Simulations (LMS)
Paul Scherrer Institut (PSI)
CH-5232 Villigen, Switzerland
+41 56 310 62 14
https://www.psi.ch/en/lms/people/iurii-timrov
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Yujia Teng <yujia.teng at physics.rutgers.edu>
Sent: Sunday, July 27, 2025 23:20
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Error in ph.x calculation of rare earth system


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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