[QE-users] Phonon calculation with QE-7.3.1 diverges upon restart

[Paolo Giannozzi]

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