I cannot properly check your input because I don’t have a computer now, however I can suggest to you some things to try and some to be changed.
1) you use PAW pseudo potentials , you should specify ecutrho, since the default value of 4*ecutwfc is much likely insufficient, typical values are from 6 to 12 times ecutwfc, maybe this might result in an uncorverged total charge density 2) also the k-point sampling could be checked against convergence, I would try 2x2x1 3) mixing_beta can be reduced down to 0.01 in the worst cases 4) maybe it could be worth converging a calculation with no dipole correction, then restart it (calculation=‘restart’) after turning it on, pw.x should not complain as far as I remember 5) increase degauss, converge the calculation with the higher (less converged and more unphysical) smearing and then restart with the initial degauss Giovanni Inviato da iPhone > Il giorno 23 nov 2019, alle ore 11:15, Ganes Shukri <[email protected]> ha > scritto: > > Dear QE users, > > I am trying to optimize a hexagonal WO3 (001) surface (a quite common system > though). However, I am facing difficulty in making the electronic > optimization converge (let alone the ionic optimization). I have been trying > to change some parameters that may affect the convergency (i.e. mixing_beta, > conv_thr, mixing_mode, diagonalization, dipole correction parameters (eamp, > emaxpos)), but so far, none is working. The total energy always fluctuates > abruptly and does not seem to go to a particular value. I also already used > both types of pseudo potential (US and PAW), but still my calculation failed > to reach convergency. > > I would be grateful if there are any suggestions or hints from other fellow > QE users. > > Below is the (latest) input file that I used and the corresponding structure. > > ------------------------------------------------------------------------------- > &control > calculation='relax' > restart_mode='from_scratch' > pseudo_dir='/home/hakade/ganes/qe_pp' > outdir='./temp' > prefix='h-wo3' > tprnfor=.true. > dipfield=.true. > tefield=.true. > / > &system > ibrav=0, > nat=102, > ntyp=2, > ecutwfc=42.0, > occupations='smearing', > smearing='gauss', > degauss=0.02, > nspin=1, > starting_magnetization(1)=1, > edir=3, > emaxpos=0.80, > eopreg=0.05, > eamp=0.00, > !lda_plus_u=.TRUE., > !lda_plus_u_kind=0, > !Hubbard_U(1)=, > / > &electrons > diagonalization='cg', > conv_thr=1.d-4, > mixing_beta=0.2, > mixing_ndim=8, > mixing_mode='local-TF', > electron_maxstep=150, > / > &ions > ion_dynamics='bfgs' > / > ATOMIC_SPECIES > W 183.84 W.pbe-spn-kjpaw_psl.1.0.0.UPF > O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF > > ATOMIC_POSITIONS angstrom > W -1.853873 3.211001 18.336259 1 1 1 > W 3.707745 0.000000 18.336259 1 1 1 > W 1.853873 3.211001 18.336259 1 1 1 > W 5.561618 3.211001 18.336259 1 1 1 > W 11.123235 0.000000 18.336259 1 1 1 > W 9.269363 3.211001 18.336259 1 1 1 > W -1.853873 3.211001 14.525900 1 1 1 > W 3.707745 0.000000 14.525900 1 1 1 > W 1.853873 3.211001 14.525900 1 1 1 > W 5.561618 3.211001 14.525900 1 1 1 > W 11.123235 0.000000 14.525900 1 1 1 > W 9.269363 3.211001 14.525900 1 1 1 > W -1.853873 3.211001 10.715540 0 0 0 > W 3.707745 0.000000 10.715540 0 0 0 > W 1.853873 3.211001 10.715540 0 0 0 > W 5.561618 3.211001 10.715540 0 0 0 > W 11.123235 0.000000 10.715540 0 0 0 > W 9.269363 3.211001 10.715540 0 0 0 > W -1.853873 3.211001 6.905180 0 0 0 > W 3.707745 0.000000 6.905180 0 0 0 > W 1.853873 3.211001 6.905180 0 0 0 > W 5.561618 3.211001 6.905180 0 0 0 > W 11.123235 0.000000 6.905180 0 0 0 > W 9.269363 3.211001 6.905180 0 0 0 > O -1.853873 3.211001 20.241440 1 1 1 > O 3.707745 0.000000 20.241440 1 1 1 > O 1.853873 3.211001 20.241440 1 1 1 > O 5.561618 3.211001 20.241440 1 1 1 > O 11.123235 0.000000 20.241440 1 1 1 > O 9.269363 3.211001 20.241440 1 1 1 > O 0.000000 2.754821 18.336259 1 1 1 > O 3.707745 3.667182 18.336259 1 1 1 > O 5.029745 1.377410 18.336259 1 1 1 > O -1.322000 5.044592 18.336259 1 1 1 > O 1.322000 5.044592 18.336259 1 1 1 > O 2.385745 1.377410 18.336259 1 1 1 > O 7.415490 2.754821 18.336259 1 1 1 > O 11.123235 3.667182 18.336259 1 1 1 > O 12.445235 1.377410 18.336259 1 1 1 > O 6.093490 5.044592 18.336259 1 1 1 > O 8.737490 5.044592 18.336259 1 1 1 > O 9.801235 1.377410 18.336259 1 1 1 > O -1.853873 3.211001 16.431080 1 1 1 > O 3.707745 0.000000 16.431080 1 1 1 > O 1.853873 3.211001 16.431080 1 1 1 > O 5.561618 3.211001 16.431080 1 1 1 > O 11.123235 0.000000 16.431080 1 1 1 > O 9.269363 3.211001 16.431080 1 1 1 > O 0.000000 2.754821 14.525900 1 1 1 > O 3.707745 3.667182 14.525900 1 1 1 > O 5.029745 1.377410 14.525900 1 1 1 > O -1.322000 5.044592 14.525900 1 1 1 > O 1.322000 5.044592 14.525900 1 1 1 > O 2.385745 1.377410 14.525900 1 1 1 > O 7.415490 2.754821 14.525900 1 1 1 > O 11.123235 3.667182 14.525900 1 1 1 > O 12.445235 1.377410 14.525900 1 1 1 > O 6.093490 5.044592 14.525900 1 1 1 > O 8.737490 5.044592 14.525900 1 1 1 > O 9.801235 1.377410 14.525900 1 1 1 > O -1.853873 3.211001 12.620720 0 0 0 > O 3.707745 0.000000 12.620720 0 0 0 > O 1.853873 3.211001 12.620720 0 0 0 > O 5.561618 3.211001 12.620720 0 0 0 > O 11.123235 0.000000 12.620720 0 0 0 > O 9.269363 3.211001 12.620720 0 0 0 > O 0.000000 2.754821 10.715540 0 0 0 > O 3.707745 3.667182 10.715540 0 0 0 > O 5.029745 1.377410 10.715540 0 0 0 > O -1.322000 5.044592 10.715540 0 0 0 > O 1.322000 5.044592 10.715540 0 0 0 > O 2.385745 1.377410 10.715540 0 0 0 > O 7.415490 2.754821 10.715540 0 0 0 > O 11.123235 3.667182 10.715540 0 0 0 > O 12.445235 1.377410 10.715540 0 0 0 > O 6.093490 5.044592 10.715540 0 0 0 > O 8.737490 5.044592 10.715540 0 0 0 > O 9.801235 1.377410 10.715540 0 0 0 > O -1.853873 3.211001 8.810360 0 0 0 > O 3.707745 0.000000 8.810360 0 0 0 > O 1.853873 3.211001 8.810360 0 0 0 > O 5.561618 3.211001 8.810360 0 0 0 > O 11.123235 0.000000 8.810360 0 0 0 > O 9.269363 3.211001 8.810360 0 0 0 > O 0.000000 2.754821 6.905180 0 0 0 > O 3.707745 3.667182 6.905180 0 0 0 > O 5.029745 1.377410 6.905180 0 0 0 > O -1.322000 5.044592 6.905180 0 0 0 > O 1.322000 5.044592 6.905180 0 0 0 > O 2.385745 1.377410 6.905180 0 0 0 > O 7.415490 2.754821 6.905180 0 0 0 > O 11.123235 3.667182 6.905180 0 0 0 > O 12.445235 1.377410 6.905180 0 0 0 > O 6.093490 5.044592 6.905180 0 0 0 > O 8.737490 5.044592 6.905180 0 0 0 > O 9.801235 1.377410 6.905180 0 0 0 > O -1.853873 3.211001 5.000000 0 0 0 > O 3.707745 0.000000 5.000000 0 0 0 > O 1.853873 3.211001 5.000000 0 0 0 > O 5.561618 3.211001 5.000000 0 0 0 > O 11.123235 0.000000 5.000000 0 0 0 > O 9.269363 3.211001 5.000000 0 0 0 > > CELL_PARAMETERS angstrom > 14.8309803009 0.0000000000 0.0000000000 > -3.7077450752 6.4220028518 0.0000000000 > 0.00000000000 0.0000000000 35.2414398193 > > K_POINTS gamma > ---------------------------------------------------------------------------------- > > cheers, > > Ganes > > > ------------------------------------------------------------------------ > ----------------------------------------------------------------------- > Ganes Shukri > Faculty Member > Advanced Functional Materials Research Group > Dept. of Engineering Physics > Bandung Institute of Technology > ----------------------------------------------------------------------- > > > > > > > > > > > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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