[Pw_forum] Convergence of relax of slab calculation

[Bahadır salmankurt]

Dear ben,

for slab calculation, please use mixing_mode='local-TF' in&electrons and
reduce mixing_beta=0.3 or less. Also adding extra band effect the
converging.


Bests
Bahadir

2015-08-05 6:12 GMT+03:00 ben liew <liewkienben at gmail.com>:

> Dear PWSCF users,
>
> Hi, I am a new user of Pwscf. I am working on slab calculation for
> pyrolusite MnO2 (110) surface with 3 atomic layers calculation and fixed
> bottom 2 layers and only top atomic layer is allowed to be relaxed. I have
> also include the dipole correction for the calculation to counteract with
> the interaction between slabs. However, my calculation doesn't seems to be
> converged as the scf accuracy is not decreasing over each iteration. Below
> is the estimated scf accuracy after hundreds of iterations, it is not
> converging
>
>      estimated scf accuracy    <     373.64728976 Ry
>      estimated scf accuracy    <     106.52177156 Ry
>      estimated scf accuracy    <      96.97567125 Ry
>      estimated scf accuracy    <     207.03807187 Ry
>      estimated scf accuracy    <     132.53045831 Ry
>      estimated scf accuracy    <      77.19101827 Ry
>      estimated scf accuracy    <     112.41885075 Ry
>      estimated scf accuracy    <      93.27430429 Ry
>      estimated scf accuracy    <     116.68049786 Ry
>      estimated scf accuracy    <     587.09711027 Ry
>      estimated scf accuracy    <     374.45312501 Ry
>      estimated scf accuracy    <     106.89811469 Ry
>      estimated scf accuracy    <      96.84898888 Ry
>      estimated scf accuracy    <     207.83006869 Ry
>      estimated scf accuracy    <     132.74588293 Ry
>      estimated scf accuracy    <      77.09445200 Ry
>      estimated scf accuracy    <     112.41688597 Ry
>      estimated scf accuracy    <      93.57796273 Ry
>      estimated scf accuracy    <     116.25663912 Ry
>      estimated scf accuracy    <     587.39968959 Ry
>      estimated scf accuracy    <     374.91438307 Ry
>      estimated scf accuracy    <     106.71641516 Ry
>      estimated scf accuracy    <      96.75392736 Ry
>
> I have include my input file as followed. Can anyone tell me is that any
> problem with my input file?
>
>  &control
>     calculation = 'relax'
>     tstress=.true.
>     tprnfor=.true.
>     pseudo_dir='/home/ben/Downloads/espresso-5.1.2/pseudo'
>     outdir='./vc3'
>     prefix='pyrolusite'
>     tefield=.true.
>     dipfield=.true.
>  /
>  &system
>     ibrav=8,
>     A=2.8563, B=6.2199, C=20.0
>     nat=18, ntyp=2,
>     starting_magnetization(1)=0.0
>     nspin=2
>     ecutwfc=37.0
>     ecutrho=250.0
>     occupations='smearing'
>     smearing='m-v'
>     degauss=0.01
>     edir=3
>     emaxpos=0.5
>     eopreg=0.1
>     eamp=0.001
>  /
>  &electrons
>     electron_maxstep=500
>     conv_thr=1.0d-6
>     mixing_beta=0.7
>  /
>  &ions
>     ion_dynamics='bfgs'
> /
> ATOMIC_SPECIES
>   Mn 54.9380  Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
>   O  15.9994  O.pbe-kjpaw.UPF
> ATOMIC_POSITIONS (angstrom)
> O         1.428129   3.109734   0.000000  0  0  0
> O         1.428129   0.000241   0.652526  0  0  0
> Mn       1.428129   3.109896   1.883398  0  0  0
> O         0.000000   1.885646   1.883398  0  0  0
> O         0.000000   4.334118   1.883398  0  0  0
> Mn       0.000000   0.000062   1.883398  0  0  0
> O         0.000000   5.014614   4.987475  0  0  0
> O         0.000000   1.205401   4.987475  0  0  0
> Mn       0.000000   3.109816   4.987475  0  0  0
> Mn       1.428129   0.000027   4.987475  0  0  0
> O         1.428129   3.109734   3.767387  0  0  0
> O         1.428129   0.000241   3.114269  0  0  0
> O         1.428129   3.109734   6.207560
> O         1.428129   0.000241   6.860698
> Mn       1.428129   3.109896   8.091569
> O         0.000000   1.885646   8.091569
> O         0.000000   4.334118   8.091569
> Mn       0.000000   0.000062   8.091569
> K_POINTS (automatic)
>   5 5 1 0 0 0
>
> Your comments and suggestion is much appreciated.Thank you.
>
>
> Best Regards,
>
> *Ben Liew*
> Ph.D Student
> Fuel Cell Institute,
> The National University of Malaysia,
> 43600 Bangi,
> Selangor, Malaysia.
> Contact no. : +6016 552 0878
> Email           : liewkienben at gmail.com
>
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