[Pw_forum] Convergence of relax of slab calculation
Bahadır salmankurt
bsalmankurt at gmail.com
Wed Aug 5 10:20:06 CEST 2015
Dear Ari P Seitsonen,
I didnt know that mixing_mode='local-TF' effect initial magnetic moments.
thanks for this. By the way, Do you know about e field configuration? for
example, for slab + molecule systems whose atomic positions are in 0.5 and
0.65 along z direction , respectively, what must values of the
emaxpos and eopreg
be?
Bests
Bahadir
2015-08-05 10:59 GMT+03:00 Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>:
>
> Dear Ben Liew,
>
> Without looking at the structure itself, adding to the previous comment
> about the algorithm for mixing, you have not really given any initial
> magnetic moments even if you have 'nspin = 2': The
> 'starting_magnetization(1) = 0.0' does not give any preferential spin
> ordering. Do you know something about this, is the system expected to be
> ferromagnetic, antiferromagnetic, ...?
>
> Tiny issues, I usually do the first calculation without the surface
> dipole as it makes the convergence always a bit trickier; and your
> 'B ~= 2 * A', but you give the same number of k points in both directions.
> (I usually tend to use smearing schemes where the occupations are
> guaranteed to be in the physical range of [0:1], but this is just a
> personal preference and should thus be ignored)
>
> Greetings,
>
> apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
>
>
>
> On Wed, 5 Aug 2015, ben liew wrote:
>
> 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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