If your previous calculation just crashed, it is very unlikely that the
restarted calculation will work. If instead it stopped cleanly: there
are other reports of problems when restarting an incomplete phonon.
Unfortunately it is close to impossible to figure out what goes wrong
unless a sufficiently small reproducible case is found.
Paolo
On 02/11/2024 12:31, Vahid Askarpour wrote:
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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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
