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 <[email protected]>: > 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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