[QE-users] Phonon calculation with QE-7.3.1 diverges upon restart
Chiara Cignarella
chiara.cignarella at epfl.ch
Sun Nov 3 19:16:08 CET 2024
Dear Vahid,
As a suggestion, if you intend to restart a phonon calculation, you should use the ‘max_seconds’ flag in the ph.x input, in order to make sure your calculations stop cleanly before restarting. Without it, the restart will work wrongly (if it works)
Best regards,
Chiara Cignarella
--------------------------
Chiara Cignarella
Post-doctoral fellow
University of Bremen
> On 3 Nov 2024, at 12:09, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
>
> 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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>
> --
> 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 users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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