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 > <[email protected]> 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 <[email protected]> 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 >>> _______________________________________________ >>> 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 >> >> -- >> 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 > > _______________________________________________ > 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 _______________________________________________ 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
