[QE-users] Problems with phonon calculation in qe-7.4.1
Ulrike Nitzsche
U.Nitzsche at ifw-dresden.de
Fri Jul 25 10:07:23 CEST 2025
Dear all,
We have a problem concerning the phonon calculation in QE-7.4.1, which aborted in dependence of the used compiler suite either with numerical errors or with a segmentation fault.
Because calculations with QE-6.8 completed successfully we are doubtful if some input data has to be adjusted or if we do something wrong during compilation or if there is some other issue.
What we did is the following:
- Running all calculations on the same hardware with mpi. No other processes run at the same time.
- We compiled QE-6.8 with the intel compiler suite 2022.2.0 including mkl 2022.2.0 and intel mpi 2021.7.0 (referred to intel-6.8)
- We compiled QE-7.4.1 with the same intel compiler suite (referred to intel-7.4.1)
- We compiled QE-7.4.1 with the gnu compiler version 10.2.1. (referred to gnu-7.4.1)
- We have two materials to calculate: NbOCl2 and NbOBr2. For each material we did three calculations with the above described binaries: After the self-consistent calculation (pw.x) we did a phonon calculation with the ph.x binary which belongs to the specific pw.x binary. The input data are the same for the calculation with the different binaries.
The results with intel-6.8 are numerically stable and correct.
The calculations with intel-7.4.1 fail consistently for both materials after the first SCF phonon step, and no output is generated.
The phonon calculation with gnu-7.4.1 of NbOCl2 finished without errors, but the numerical results are completely incorrect. The eigenvalues and mode symmetries show significant discrepancies compared to the reference (intel-6.8), and the values are clearly unphysical. For NbOBr2, the calculation crashes with a NaN error, so in both cases, this binary is unreliable.
We have no further idea to solve the problems with 7.4.1. On the other side we like to use some of the new features in this version.
What can we do?
The scf and ph input files for both materials are attached.
If necessary I can provide the output files and temporary files on a dropbox
like share.
Many thanks in advance and best regards,
Ulrike Nitzsche
--
Ulrike Nitzsche | email: u.nitzsche at ifw-dresden.de
| phone: +49-351-4659-463
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&CONTROL
calculation = 'scf'
etot_conv_thr = 8.0000000000d-05
forc_conv_thr = 1.0000000000d-04
restart_mode = 'from_scratch'
outdir = './tmp/'
prefix = 'br'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 0.02
ecutrho = 400
ecutwfc = 50
ibrav = 0
nat = 8
ntyp = 3
occupations = 'smearing'
smearing = 'methfessel-paxton'
vdw_corr='grimme-d2'
/
&ELECTRONS
conv_thr = 1.00d-8
mixing_beta = 0.7
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs',
press=0.0,
press_conv_thr=0.1,
/
ATOMIC_SPECIES
Cl 35.453 cl_pbe_v1.4.uspp.F.UPF
Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Nb 0.0248982578 0.9754504248 0.7790154193
Nb 0.0245495752 0.9751017422 0.2209845807
Cl 0.1127193297 0.1557301266 0.5696825202
Cl 0.8442698734 0.8872806703 0.4303174798
Cl 0.1389424627 0.1688333441 0.0816080077
Cl 0.8311666559 0.8610575373 0.9183919923
O 0.4918204317 0.5095466864 0.7714330597
O 0.4904533136 0.5081795683 0.2285669403
K_POINTS automatic
8 8 5 0 0 0
CELL_PARAMETERS angstrom
6.547461840 -1.945052017 -0.011052571
6.547461840 1.945052017 -0.011052571
-1.792698061 0.000000000 6.466848685
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Phonon dispersion
&inputph
prefix='br',
tr2_ph = 1.0d-15,
outdir='../scf2/tmp/',
fildyn='br.dyn',
ldisp=.true.,
nq1=2,nq2=2,nq3=2,
/
-------------- next part --------------
&CONTROL
calculation = 'scf'
etot_conv_thr = 8.0000000000d-05
forc_conv_thr = 1.0000000000d-04
restart_mode = 'from_scratch'
outdir = './tmp/'
prefix = 'br'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 0.02
ecutrho = 400
ecutwfc = 50
ibrav = 0
nat = 8
ntyp = 3
occupations = 'smearing'
smearing = 'methfessel-paxton'
vdw_corr='grimme-d2'
/
&ELECTRONS
conv_thr = 1.00d-8
mixing_beta = 0.7
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs',
press=0.0,
press_conv_thr=0.1,
/
ATOMIC_SPECIES
Br 79.904 br_pbe_v1.4.uspp.F.UPF
Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Nb 0.7822165592 0.2170595504 0.2163285646
Nb 0.7829404496 0.2177834408 0.7836714354
Br 0.9028273400 0.4077256410 0.0839962778
Br 0.5922743590 0.0971726600 0.9160037222
Br 0.6092921406 0.1241678578 0.4303403698
Br 0.8758321422 0.3907078594 0.5696596302
O 0.2529978606 0.7451808512 0.2229042548
O 0.2548191488 0.7470021394 0.7770957452
K_POINTS automatic
8 8 5 0 0 0
CELL_PARAMETERS angstrom
6.986724451 -1.939733069 0.000457675
6.986724451 1.939733069 0.000457675
-1.889184394 0.000000000 6.794686330
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Phonon dispersion
&inputph
prefix='br',
tr2_ph = 1.0d-15,
alpha_mix(1)=0.5,
outdir='../scf/tmp/',
fildyn='br.dyn',
search_sym=.true.,
ldisp=.true.,
nq1=2,nq2=2,nq3=2,
/
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