[QE-users] second step of scf in relax calculations didn't converge

Coralie Khabbaz khabbaz.coralie at gmail.com
Wed Jul 1 17:08:15 CEST 2020


Hello Matteo,

Thank you so much for your reply. I didn't understand what do you mean by
initial trust radius? Also, at first my convergence threshold was at 1^-6
but the first scf step didn't converge in 1000 steps. Then, I fixed it at
1^-4 and the first step converged. So do you think I should tighten it? I
didn't try starting a new scf from the new iconic positions because I don't
know how to.

This is my input file:

&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    max_seconds   =  4.32000e+05
    nstep         = 300
    pseudo_dir    = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
/

&SYSTEM
    a                         =  8.32716e+00
    angle1(1)                 =  0.00000e+00
    angle1(2)                 =  0.00000e+00
    angle2(1)                 =  0.00000e+00
    angle2(2)                 =  0.00000e+00
    b                         =  8.98689e+00
    c                         =  2.52767e+01
    cosab                     =  6.12323e-17
    cosac                     =  6.12323e-17
    cosbc                     = -1.85547e-01
    degauss                   =  2.00000e-02
    ecutrho                   =  4.75221e+02
    ecutwfc                   =  5.03902e+01
    ibrav                     = 14
    nat                       = 48
    nbnd                      = 490
    nspin                     = 2
    ntyp                      = 2
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
    starting_magnetization(2) =  2.00000e-01
/

&ELECTRONS
    conv_thr         =  1.00000e-04
    diagonalization  = "david"
    electron_maxstep = 1000
    mixing_beta      =  1.00000e-01
    mixing_mode      = "local-TF"
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
/

K_POINTS {automatic}
 2  2  1  0 0 0

ATOMIC_SPECIES
N      14.00674  N.pbe-n-kjpaw_psl.1.0.0.UPF
W     183.84000  W.pbe-spn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
N       3.207882   2.672960  14.837784
N       7.371462   2.672960  14.837784
N       3.207882  -1.820484  14.837784
N       7.371462  -1.820484  14.837784
W       3.207882   4.882815  14.748648
W       7.371462   4.882815  14.748648
W       3.207882   0.389371  14.748648
W       7.371462   0.389371  14.748648
N       1.126093   5.365612  14.468179
N       5.289672   5.365612  14.468179
N       1.126093   0.872168  14.468179
N       5.289672   0.872168  14.468179
W       1.126093   3.038143  14.415413
W       5.289672   3.038143  14.415413
W       1.126093  -1.455301  14.415413
W       5.289672  -1.455301  14.415413
N       3.207882   5.336567  12.630078
N       7.371462   5.336567  12.630078
N       3.207882   0.843123  12.630078
N       7.371462   0.843123  12.630078
W       3.207882   3.052977  12.540942
W       7.371462   3.052977  12.540942
W       3.207882  -1.440467  12.540942
W       7.371462  -1.440467  12.540942
N       1.126093   3.535775  12.260473
N       5.289672   3.535775  12.260473
N       1.126093  -0.957669  12.260473
N       5.289672  -0.957669  12.260473
W       1.126093   5.701750  12.207706
W       5.289672   5.701750  12.207706
W       1.126093   1.208305  12.207706
W       5.289672   1.208305  12.207706
N       3.207882   3.506729  10.422372  0 0 0
N       7.371462   3.506729  10.422372  0 0 0
N       3.207882  -0.986715  10.422372  0 0 0
N       7.371462  -0.986715  10.422372  0 0 0
W       3.207882   5.716584  10.333236  0 0 0
W       7.371462   5.716584  10.333236  0 0 0
W       3.207882   1.223140  10.333236  0 0 0
W       7.371462   1.223140  10.333236  0 0 0
N       1.126093   6.199382  10.052766  0 0 0
N       5.289672   6.199382  10.052766  0 0 0
N       1.126093   1.705938  10.052766  0 0 0
N       5.289672   1.705938  10.052766  0 0 0
W       1.126093   3.871912  10.000000  0 0 0
W       5.289672   3.871912  10.000000  0 0 0
W       1.126093  -0.621532  10.000000  0 0 0
W       5.289672  -0.621532  10.000000  0 0 0

On Wed, 1 Jul 2020 at 10:48, Matteo Cococcioni <matteo.cococcioni at unipv.it>
wrote:

> Hello,
>
> it's very difficult to guess what is wrong in your input if you don't show
> it.
> In any case, if you have converged forces and stresses on cut-off(s) and
> number of k-points/smearing, it might be a good idea to tighten your
> convergence threshold and reduce the initial trust radius. Maybe your
> forces and stresses are so loosely converged and your ionic/cell step so
> big that the system moves to a configuration that is difficult to converge.
> Or maybe your starting lattice parameter/ionic configuration are very far
> from equilibrium and the system tries to make a big jump at the beginning.
> Also, have you tried to start a new scf from the new ionic position?
>
> Please add your affiliation
>
> Regards,
>
> Matteo
>
> Il giorno mer 1 lug 2020 alle ore 13:45 Coralie Khabbaz <
> khabbaz.coralie at gmail.com> ha scritto:
>
>> Hello,
>>
>> I am doing a relax calculation on my WN (48 atoms) slab. The first step
>> of scf calculations converged but then the second step didn't converge in
>> 1000 steps (which was my limit). So, the calculations stopped, and I got
>> many files (data-file.xml, charge-density.dat, paw.txt,
>> spin-polarization.dat...) but no output file. If my first scf step
>> converged doesn't that mean that all of my other scf steps should converge
>> but need more steps? Or is there a problem in my input file?
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
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>
>
>
> --
> Matteo Cococcioni
> Department of Physics
> University of Pavia
> Via Bassi 6, I-27100 Pavia, Italy
> tel +39-0382-987485
> e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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