[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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