[QE-users] Convergency problem
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Sat Nov 23 13:20:45 CET 2019
I cannot properly check your input because I don’t have a computer now, however I can suggest to you some things to try and some to be changed.
1) you use PAW pseudo potentials , you should specify ecutrho, since the default value of 4*ecutwfc is much likely insufficient, typical values are from 6 to 12 times ecutwfc, maybe this might result in an uncorverged total charge density
2) also the k-point sampling could be checked against convergence, I would try 2x2x1
3) mixing_beta can be reduced down to 0.01 in the worst cases
4) maybe it could be worth converging a calculation with no dipole correction, then restart it (calculation=‘restart’) after turning it on, pw.x should not complain as far as I remember
5) increase degauss, converge the calculation with the higher (less converged and more unphysical) smearing and then restart with the initial degauss
Giovanni
Inviato da iPhone
> Il giorno 23 nov 2019, alle ore 11:15, Ganes Shukri <ganes at tf.itb.ac.id> ha scritto:
>
> Dear QE users,
>
> I am trying to optimize a hexagonal WO3 (001) surface (a quite common system though). However, I am facing difficulty in making the electronic optimization converge (let alone the ionic optimization). I have been trying to change some parameters that may affect the convergency (i.e. mixing_beta, conv_thr, mixing_mode, diagonalization, dipole correction parameters (eamp, emaxpos)), but so far, none is working. The total energy always fluctuates abruptly and does not seem to go to a particular value. I also already used both types of pseudo potential (US and PAW), but still my calculation failed to reach convergency.
>
> I would be grateful if there are any suggestions or hints from other fellow QE users.
>
> Below is the (latest) input file that I used and the corresponding structure.
>
> -------------------------------------------------------------------------------
> &control
> calculation='relax'
> restart_mode='from_scratch'
> pseudo_dir='/home/hakade/ganes/qe_pp'
> outdir='./temp'
> prefix='h-wo3'
> tprnfor=.true.
> dipfield=.true.
> tefield=.true.
> /
> &system
> ibrav=0,
> nat=102,
> ntyp=2,
> ecutwfc=42.0,
> occupations='smearing',
> smearing='gauss',
> degauss=0.02,
> nspin=1,
> starting_magnetization(1)=1,
> edir=3,
> emaxpos=0.80,
> eopreg=0.05,
> eamp=0.00,
> !lda_plus_u=.TRUE.,
> !lda_plus_u_kind=0,
> !Hubbard_U(1)=,
> /
> &electrons
> diagonalization='cg',
> conv_thr=1.d-4,
> mixing_beta=0.2,
> mixing_ndim=8,
> mixing_mode='local-TF',
> electron_maxstep=150,
> /
> &ions
> ion_dynamics='bfgs'
> /
> ATOMIC_SPECIES
> W 183.84 W.pbe-spn-kjpaw_psl.1.0.0.UPF
> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS angstrom
> W -1.853873 3.211001 18.336259 1 1 1
> W 3.707745 0.000000 18.336259 1 1 1
> W 1.853873 3.211001 18.336259 1 1 1
> W 5.561618 3.211001 18.336259 1 1 1
> W 11.123235 0.000000 18.336259 1 1 1
> W 9.269363 3.211001 18.336259 1 1 1
> W -1.853873 3.211001 14.525900 1 1 1
> W 3.707745 0.000000 14.525900 1 1 1
> W 1.853873 3.211001 14.525900 1 1 1
> W 5.561618 3.211001 14.525900 1 1 1
> W 11.123235 0.000000 14.525900 1 1 1
> W 9.269363 3.211001 14.525900 1 1 1
> W -1.853873 3.211001 10.715540 0 0 0
> W 3.707745 0.000000 10.715540 0 0 0
> W 1.853873 3.211001 10.715540 0 0 0
> W 5.561618 3.211001 10.715540 0 0 0
> W 11.123235 0.000000 10.715540 0 0 0
> W 9.269363 3.211001 10.715540 0 0 0
> W -1.853873 3.211001 6.905180 0 0 0
> W 3.707745 0.000000 6.905180 0 0 0
> W 1.853873 3.211001 6.905180 0 0 0
> W 5.561618 3.211001 6.905180 0 0 0
> W 11.123235 0.000000 6.905180 0 0 0
> W 9.269363 3.211001 6.905180 0 0 0
> O -1.853873 3.211001 20.241440 1 1 1
> O 3.707745 0.000000 20.241440 1 1 1
> O 1.853873 3.211001 20.241440 1 1 1
> O 5.561618 3.211001 20.241440 1 1 1
> O 11.123235 0.000000 20.241440 1 1 1
> O 9.269363 3.211001 20.241440 1 1 1
> O 0.000000 2.754821 18.336259 1 1 1
> O 3.707745 3.667182 18.336259 1 1 1
> O 5.029745 1.377410 18.336259 1 1 1
> O -1.322000 5.044592 18.336259 1 1 1
> O 1.322000 5.044592 18.336259 1 1 1
> O 2.385745 1.377410 18.336259 1 1 1
> O 7.415490 2.754821 18.336259 1 1 1
> O 11.123235 3.667182 18.336259 1 1 1
> O 12.445235 1.377410 18.336259 1 1 1
> O 6.093490 5.044592 18.336259 1 1 1
> O 8.737490 5.044592 18.336259 1 1 1
> O 9.801235 1.377410 18.336259 1 1 1
> O -1.853873 3.211001 16.431080 1 1 1
> O 3.707745 0.000000 16.431080 1 1 1
> O 1.853873 3.211001 16.431080 1 1 1
> O 5.561618 3.211001 16.431080 1 1 1
> O 11.123235 0.000000 16.431080 1 1 1
> O 9.269363 3.211001 16.431080 1 1 1
> O 0.000000 2.754821 14.525900 1 1 1
> O 3.707745 3.667182 14.525900 1 1 1
> O 5.029745 1.377410 14.525900 1 1 1
> O -1.322000 5.044592 14.525900 1 1 1
> O 1.322000 5.044592 14.525900 1 1 1
> O 2.385745 1.377410 14.525900 1 1 1
> O 7.415490 2.754821 14.525900 1 1 1
> O 11.123235 3.667182 14.525900 1 1 1
> O 12.445235 1.377410 14.525900 1 1 1
> O 6.093490 5.044592 14.525900 1 1 1
> O 8.737490 5.044592 14.525900 1 1 1
> O 9.801235 1.377410 14.525900 1 1 1
> O -1.853873 3.211001 12.620720 0 0 0
> O 3.707745 0.000000 12.620720 0 0 0
> O 1.853873 3.211001 12.620720 0 0 0
> O 5.561618 3.211001 12.620720 0 0 0
> O 11.123235 0.000000 12.620720 0 0 0
> O 9.269363 3.211001 12.620720 0 0 0
> O 0.000000 2.754821 10.715540 0 0 0
> O 3.707745 3.667182 10.715540 0 0 0
> O 5.029745 1.377410 10.715540 0 0 0
> O -1.322000 5.044592 10.715540 0 0 0
> O 1.322000 5.044592 10.715540 0 0 0
> O 2.385745 1.377410 10.715540 0 0 0
> O 7.415490 2.754821 10.715540 0 0 0
> O 11.123235 3.667182 10.715540 0 0 0
> O 12.445235 1.377410 10.715540 0 0 0
> O 6.093490 5.044592 10.715540 0 0 0
> O 8.737490 5.044592 10.715540 0 0 0
> O 9.801235 1.377410 10.715540 0 0 0
> O -1.853873 3.211001 8.810360 0 0 0
> O 3.707745 0.000000 8.810360 0 0 0
> O 1.853873 3.211001 8.810360 0 0 0
> O 5.561618 3.211001 8.810360 0 0 0
> O 11.123235 0.000000 8.810360 0 0 0
> O 9.269363 3.211001 8.810360 0 0 0
> O 0.000000 2.754821 6.905180 0 0 0
> O 3.707745 3.667182 6.905180 0 0 0
> O 5.029745 1.377410 6.905180 0 0 0
> O -1.322000 5.044592 6.905180 0 0 0
> O 1.322000 5.044592 6.905180 0 0 0
> O 2.385745 1.377410 6.905180 0 0 0
> O 7.415490 2.754821 6.905180 0 0 0
> O 11.123235 3.667182 6.905180 0 0 0
> O 12.445235 1.377410 6.905180 0 0 0
> O 6.093490 5.044592 6.905180 0 0 0
> O 8.737490 5.044592 6.905180 0 0 0
> O 9.801235 1.377410 6.905180 0 0 0
> O -1.853873 3.211001 5.000000 0 0 0
> O 3.707745 0.000000 5.000000 0 0 0
> O 1.853873 3.211001 5.000000 0 0 0
> O 5.561618 3.211001 5.000000 0 0 0
> O 11.123235 0.000000 5.000000 0 0 0
> O 9.269363 3.211001 5.000000 0 0 0
>
> CELL_PARAMETERS angstrom
> 14.8309803009 0.0000000000 0.0000000000
> -3.7077450752 6.4220028518 0.0000000000
> 0.00000000000 0.0000000000 35.2414398193
>
> K_POINTS gamma
> ----------------------------------------------------------------------------------
>
> cheers,
>
> Ganes
>
>
> ------------------------------------------------------------------------
> -----------------------------------------------------------------------
> Ganes Shukri
> Faculty Member
> Advanced Functional Materials Research Group
> Dept. of Engineering Physics
> Bandung Institute of Technology
> -----------------------------------------------------------------------
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