Hi Poonam, It looks like your unit cell is very small, so the pressure is (kbar) P=82027.53 which looks unphysical. I think increasing the unit cell may help.
Best, Hari Paudyal SUNY, Binghamton Universy On Sat, Jun 6, 2020 at 5:47 AM Poonam Kaushik <[email protected]> wrote: > Hello All, > I want to do a relax calculation for FeS. The forces that I calculated is > Total force = 11.363189 Total SCF correction = 0.000116 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P=82027.53 > 0.53727930 0.00000000 0.00000000 79036.50 0.00 0.00 > 0.00000000 0.53727930 0.00000000 0.00 79036.50 0.00 > 0.00000000 0.00000000 0.59827705 0.00 0.00 88009.58 > > When I am performing the relax calculations, it stops after few iterations > and not proceeding further. Here is my input file relax.in > &control > calculation = "relax", > restart_mode = "from_scratch", > wf_collect = .true. > tstress = .true. > tprnfor = .true. > pseudo_dir = '/home/poonam/fes3/pseudo', > outdir='ami' > / > &system > ibrav = 0, > nat= 24, ntyp= 3, > ecutwfc = 55.0, > occupations='smearing', degauss=0.01 > nspin = 2, > starting_magnetization(1)= 0.5 > starting_magnetization(2)=-0.5, > lda_plus_u = .true., > !U_projection_type = 'ortho-atomic' > Hubbard_U(1) = 7.1, > Hubbard_U(2) = 7.1 > / > &electrons > conv_thr = 4.8000000000d-09 > electron_maxstep = 80 > mixing_beta = 4.0000000000d-01 > / > &ions > / > &cell > / > CELL_PARAMETERS angstrom > 5.9487492159093023 -0.0000000000000000 -0.0000000000000000 > -2.9743746079546511 5.1517679417117126 0.0000000000000000 > -0.0000000000000000 0.0000000000000000 11.7211034581915818 > ATOMIC_SPECIES > Fe1 55.847 Fe.pz-nd-rrkjus.UPF > Fe2 55.847 Fe.pz-nd-rrkjus.UPF > S 32.066 S.pz-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS crystal > Fe1 0.3954866316692124 0.0721204949184797 0.1217724210678790 > Fe1 0.9278795160815250 0.3233661487507409 0.1217724210678790 > Fe1 0.6766338512492591 0.6045133683307876 0.1217724210678790 > Fe2 0.3954866316692124 0.0721204949184797 0.3782275859321179 > Fe2 0.9278795160815250 0.3233661487507409 0.3782275859321179 > Fe2 0.6766338512492591 0.6045133683307876 0.3782275859321179 > Fe1 0.0721204949184797 0.3954866316692124 0.6217724140678820 > Fe1 0.3233661487507409 0.9278795160815250 0.6217724140678820 > Fe1 0.6045133683307876 0.6766338512492591 0.6217724140678820 > Fe2 0.0721204949184797 0.3954866316692124 0.8782275859321180 > Fe2 0.3233661487507409 0.9278795160815250 0.8782275859321180 > Fe2 0.6045133683307876 0.6766338512492591 0.8782275859321180 > S -0.0000000000000000 -0.0000000000000000 0.0000000000000000 > S -0.0000000000000000 -0.0000000000000000 0.5000000000000000 > S 0.3333333429999996 0.6666666870000029 0.0251416953082458 > S 0.3333333429999996 0.6666666870000029 0.4748582936917498 > S 0.6666666870000029 0.3333333429999996 0.9748582936917498 > S 0.6666666870000029 0.3333333429999996 0.5251417063082502 > S 0.6643064194527374 0.9999477489745914 0.2500000000000000 > S 0.0000522750254107 0.6643586704781460 0.2500000000000000 > S 0.3356412995218515 0.3356935805472627 0.2500000000000000 > S 0.9999477489745914 0.6643064194527374 0.7500000000000000 > S 0.6643586704781460 0.0000522750254107 0.7500000000000000 > K_POINTS (automatic) > 4 4 4 0 0 0 > I am not able to understand, after a few iterations, why it is not > proceeding further. I tried with a different ecut, K points, and changing > the diagonalization, but nothing is working. > Please have a look, any suggestions would be greatly appreciable. > > warm regards, > Poonam Sharma > > > > > > > > ------------------------------------------------------------------------------------------------- > Poonam Sharma > Research Scholar > Department of Physics > Indian Institute of Technology Bombay > Mumbai - 400076 > India. > > _______________________________________________ > 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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