Dear Bahadir, Thanks for your comments. I will try using a lower mixing_beta and change the mixing_mode='local-TF'.
Dear Ari Paavo Seitsonen, Thanks. I have no knowledge on the magnetism of my system. How could I know what value of starting_magnetization that I should use in my slab calculation? Does the starting_magnetization affect the convergence of my calculation? 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] On Wed, Aug 5, 2015 at 5:20 PM, Bahadır salmankurt <[email protected]> wrote: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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