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
-----------------------------------------------------------------------
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
