Hi Paolo
It should be P4/ncc (#130). I checked it with FINDSYM from the ISOTROPY
suite.
Regards,
Noé
Am 25.09.2018 um 10:38 schrieb Paolo Giannozzi:
It might be yet another case of "quasi-symmetric" system. What is the
expected symetry group of your material?
Paolo
On Mon, Sep 24, 2018 at 12:07 AM, Noé Mascello <m...@student.ethz.ch
<mailto:m...@student.ethz.ch>> wrote:
Dear Quantum Espresso community,
I have a structure where the phonon calculation for a single
irreducible q-point fails (it works for all other q-points),
rendering the error:
/Error in routine set_irr_sym_new/
/wrong representation/
I am using version 6.2.1.
I've seen that this problem has come up before but there wasn't
always a working solution for it.
I have tried increasing the threshold which sends the error in
set_irr_sym.f90 as sometimes suggested.
I have also tried generating different random matrices (created by
random_matrix_new()) by changing the random number generator seed,
using uniformly distributed numbers
and using normally distributed random numbers with different mean
value and variance. Unfortunately, I always get the same error at
this q-point. I also had no success with changing all
atom positions slightly.
I'd be thankful for any other suggestions.
Cheers,
Noé Mascello
ETH Zurich
________________________________________
scf input
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'P4ncc_00'
pseudo_dir = '/pps'
outdir = './'
/
&SYSTEM
ibrav = 6
A = 5.28231
B = 5.28231
C = 7.84336
cosAB = 0
cosAC = 0
cosBC = 0
nat = 16
ntyp = 2
ecutwfc = 90
occupations = 'smearing'
degauss = 7.35d-4
/
&ELECTRONS
conv_thr = 1.0d-8
diagonalization = 'cg'
/
ATOMIC_SPECIES
W 183.84 W_ONCV_PBE-1.1.upf
O 15.9994 O_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS crystal
W 0.250000000 0.250000000 0.219699999
W 0.749999977 0.749999977 0.780300001
W 0.749999977 0.749999977 0.280300031
W 0.250000000 0.250000000 0.719699969
O 0.250000000 0.250000000 0.493539985
O 0.749999977 0.749999977 0.506460015
O 0.749999977 0.749999977 0.006460011
O 0.250000000 0.250000000 0.993540015
O 0.460340007 0.539659993 0.250000000
O 0.539659993 0.460340007 0.749999985
O 0.039660007 0.960340007 0.250000000
O 0.960340007 0.039659976 0.749999985
O 0.960340007 0.460340007 0.250000000
O 0.039659976 0.539659993 0.749999985
O 0.539659993 0.039660007 0.250000000
O 0.460340007 0.960340007 0.749999985
K_POINTS automatic
8 8 6 0 0 0
_______________________________
ph.x input (2nd q-point):
&INPUTPH
prefix = 'P4ncc_00'
outdir = './q2'
fildyn = 'P4ncc_00.dyn'
fildvscf = 'dvscf'
ldisp = .true.
nq1 = 4
nq2 = 4
nq3 = 3
asr = .true.
tr2_ph = 1.0d-14
start_q = 2
last_q = 2
recover = .true.
search_sym = .false.
/
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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