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
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
