Dear QE Community,
Phonon calculations with QE-7.3.1 and the following inputs for scf.in and ph.in
ran fine until the phonon job stopped due to time limit allowed by the system.
Upon restart, the calculations began diverging as shown below:
&CONTROL
calculation = 'scf'
etot_conv_thr = 1.0d-6
forc_conv_thr = 1.0d-5
outdir = './'
prefix = 'I2K'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
ecutwfc= 160
ecutrho = 700
ibrav = 0
nat = 6
ntyp = 2
occupations = 'smearing'
smearing = 'gauss'
degauss=0.02
lspinorb=.true.
noncolin=.true.
vdw_corr = 'dft-d3',
dftd3_version=4,
dftd3_threebody=.false.
/
&ELECTRONS
conv_thr = 1.0d-10
electron_maxstep = 500
mixing_mode='local-TF'
!mixing_beta= 0.3
/
ATOMIC_SPECIES
K 39.098 K.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
I 126.90447 I.rel-pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
4.583731831 0.000000000 0.000000000
0.000000000 9.157438007 0.000000000
0.000000000 0.000000000 30.000000000
ATOMIC_POSITIONS (crystal)
K 0.9997969746 0.7500016722 0.0831641299
I 0.5000769219 0.5000083873 0.0279334092
I 0.5001053393 -0.0000100595 0.1384074610
K 0.0002030254 0.2500016722 0.0831641299
I 0.4999230781 1.0000083873 0.0279334092
I 0.4998946607 0.4999899405 0.1384074610
K_POINTS (automatic)
10 6 1 0 0 0
I2K
&inputph
tr2_ph = 1.0d-20
prefix = 'I2K'
recover = .true.
amass(1) = 39.098
amass(2) = 126.90447
ldisp=.true.
nq1=8, nq2=4, nq3=1
dftd3_hess='hess.dat'
start_q=14
last_q=14
outdir = './'
alpha_mix(1) = 0.3
fildyn = 'I2K.dyn'
fildvscf = 'dvscf'
/
The output is:
Representation 1 1 modes - Done
Representation 2 1 modes - Done
Representation 3 1 modes - Done
Representation 4 1 modes - Done
Representation 5 1 modes - Done
Representation 6 1 modes - Done
Representation 7 1 modes - Done
Representation 8 1 modes - Done
Representation 9 1 modes - Done
Representation 10 1 modes - Done
Representation 11 1 modes - Done
Representation 12 1 modes - Done
Representation 13 1 modes - Done
Representation 14 1 modes - Done
Representation 15 1 modes - Done
Representation 16 1 modes - Done
Representation 17 1 modes - Done
Representation 18 1 modes - To be done
Message from routine init_vloc:
Interpolation table for Vloc re-allocated
PHONON : 8m54.89s CPU 10m 7.09s WALL
Representation # 18 mode # 18
Self-consistent Calculation
iter # 21 total cpu time : 1036.6 secs av.it.: 8.9
thresh= 8.885E-11 alpha_mix = 0.300 |ddv_scf|^2 = 3.607E+04
iter # 22 total cpu time : 1326.3 secs av.it.: 13.1
thresh= 1.000E-02 alpha_mix = 0.300 |ddv_scf|^2 = 3.315E+11
iter # 23 total cpu time : 1725.9 secs av.it.: 22.3
thresh= 1.000E-02 alpha_mix = 0.300 |ddv_scf|^2 = 6.946E+17
iter # 24 total cpu time : 2309.8 secs av.it.: 32.8
thresh= 1.000E-02 alpha_mix = 0.300 |ddv_scf|^2 = 4.610E+24
Is this a bug or an error on my part?
Thanks,
Vahid
Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS, CANADA
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