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 <[email protected]>: > > 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 / [email protected] / 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 : [email protected] >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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