[QE-users] Phonon calculation with QE-7.3.1 diverges upon restart
Vahid Askarpour
vh261281 at dal.ca
Sun Nov 3 20:49:15 CET 2024
Dear Chiara,
Prior to the QE-7.3.1 version, I always restarted phonon calculations without the “max_seconds” flag and the restart worked fine. Somehow in the latest version, there is an issue with restart files. It may be related to the use of D3.
Best,
Vahid
> On Nov 3, 2024, at 2:16 PM, Chiara Cignarella via users <users at lists.quantum-espresso.org> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
>
> 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
>
> _______________________________________________
> 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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