<div dir="ltr">Hi Poonam,<div><br></div><div>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.</div><div><br></div><div>Best,</div><div>Hari Paudyal</div><div>SUNY, Binghamton Universy</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jun 6, 2020 at 5:47 AM Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com">poonamkaushik40@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello All,<div>I want to do a relax calculation for FeS. The forces that I calculated is</div><div>Total force = 11.363189 Total SCF correction = 0.000116<br></div> entering subroutine stress ...<br> total stress (Ry/bohr**3) (kbar) P=82027.53<br> 0.53727930 0.00000000 0.00000000 79036.50 0.00 0.00<br> 0.00000000 0.53727930 0.00000000 0.00 79036.50 0.00<br> 0.00000000 0.00000000 0.59827705 0.00 0.00 88009.58<div><br><div>When I am performing the relax calculations, it stops after few iterations and not proceeding further. Here is my input file <a href="http://relax.in" target="_blank">relax.in</a></div><div>&control<br>calculation = "relax",<br>restart_mode = "from_scratch",<br>wf_collect = .true.<br>tstress = .true.<br>tprnfor = .true.<br>pseudo_dir = '/home/poonam/fes3/pseudo',<br>outdir='ami'<br>/<br>&system<br>ibrav = 0,<br>nat= 24, ntyp= 3,<br>ecutwfc = 55.0,<br>occupations='smearing', degauss=0.01<br>nspin = 2,<br>starting_magnetization(1)= 0.5<br>starting_magnetization(2)=-0.5,<br>lda_plus_u = .true.,<br>!U_projection_type = 'ortho-atomic'<br>Hubbard_U(1) = 7.1,<br>Hubbard_U(2) = 7.1<br>/<br>&electrons<br> conv_thr = 4.8000000000d-09<br> electron_maxstep = 80<br> mixing_beta = 4.0000000000d-01<br>/<br>&ions<br>/<br>&cell<br><div>/<br>CELL_PARAMETERS angstrom<br> 5.9487492159093023 -0.0000000000000000 -0.0000000000000000<br>-2.9743746079546511 5.1517679417117126 0.0000000000000000<br>-0.0000000000000000 0.0000000000000000 11.7211034581915818<br>ATOMIC_SPECIES<br> Fe1 55.847 Fe.pz-nd-rrkjus.UPF<br> Fe2 55.847 Fe.pz-nd-rrkjus.UPF<br> S 32.066 S.pz-n-rrkjus_psl.0.1.UPF<br>ATOMIC_POSITIONS crystal<br>Fe1 0.3954866316692124 0.0721204949184797 0.1217724210678790<br>Fe1 0.9278795160815250 0.3233661487507409 0.1217724210678790<br>Fe1 0.6766338512492591 0.6045133683307876 0.1217724210678790<br>Fe2 0.3954866316692124 0.0721204949184797 0.3782275859321179<br>Fe2 0.9278795160815250 0.3233661487507409 0.3782275859321179<br>Fe2 0.6766338512492591 0.6045133683307876 0.3782275859321179<br>Fe1 0.0721204949184797 0.3954866316692124 0.6217724140678820<br>Fe1 0.3233661487507409 0.9278795160815250 0.6217724140678820<br>Fe1 0.6045133683307876 0.6766338512492591 0.6217724140678820<br>Fe2 0.0721204949184797 0.3954866316692124 0.8782275859321180<br>Fe2 0.3233661487507409 0.9278795160815250 0.8782275859321180<br>Fe2 0.6045133683307876 0.6766338512492591 0.8782275859321180<br>S -0.0000000000000000 -0.0000000000000000 0.0000000000000000<br>S -0.0000000000000000 -0.0000000000000000 0.5000000000000000<br>S 0.3333333429999996 0.6666666870000029 0.0251416953082458<br>S 0.3333333429999996 0.6666666870000029 0.4748582936917498<br>S 0.6666666870000029 0.3333333429999996 0.9748582936917498<br>S 0.6666666870000029 0.3333333429999996 0.5251417063082502<br>S 0.6643064194527374 0.9999477489745914 0.2500000000000000<br>S 0.0000522750254107 0.6643586704781460 0.2500000000000000<br>S 0.3356412995218515 0.3356935805472627 0.2500000000000000<br>S 0.9999477489745914 0.6643064194527374 0.7500000000000000<br>S 0.6643586704781460 0.0000522750254107 0.7500000000000000<br>K_POINTS (automatic)<br>4 4 4 0 0 0</div><div>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.</div><div> Please have a look, any suggestions would be greatly appreciable.</div><div><br></div><div>warm regards,</div><div>Poonam Sharma</div><div><div> </div><div><br clear="all"><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------------------------------------------------------------------------------------------<br></div><div dir="ltr">Poonam Sharma<div>Research Scholar </div><div>Department of Physics</div><div>Indian Institute of <span>Technology Bombay</span></div><div><div>Mumbai - 400076<br></div>India.<br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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