[QE-users] Convergency problem

[Ganes Shukri]

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
-----------------------------------------------------------------------















-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191123/95360401/attachment.html>