<div dir="ltr"><div class="gmail_default" style="font-size:small;color:rgb(0,0,0)"><pre style="margin:0em">Dear Users,
</pre><tt>I am </tt><tt>running some vc-relax pw.x calculations. However, I have not been able to converge the calculations so far. It seems that, the final self-consistent
</tt><tt>calculation after the relaxation is not converged. Of course, I can </tt><tt>extract cell parameters at that point; However, it would be the best if the final scf calculations are converged. It seems that the code crashes at the point of
</tt><tt>doing this self-consistent calculation because often the unit cell has
</tt><tt>changed too much. I have played a boit with degauss and tried 0.005 and 0.007 and 0.1 values, however in all cases the final scf calculations failed, i.e., did not converge. Below I am attaching both input and output files. Any feedback will be appreciates.<br><br></tt></div><div class="gmail_default" style="font-size:small;color:rgb(0,0,0)"><tt>Regards,<br><br></tt></div><div class="gmail_default" style="font-size:small;color:rgb(0,0,0)"><tt>Reza<br><br><br></tt></div><div class="gmail_default" style="font-size:small;color:rgb(0,0,0)"><tt>Input:<br><br>&CONTROL<br>! .control.settings.<br>calculation = 'vc-relax',<br>prefix = 'sys',<br>pseudo_dir = '/project/projectdirs/esp-psp/v2',<br><br>! .<a href="http://control.io">control.io</a>.<br>disk_io = 'high',<br>wf_collect = .false.,<br>outdir = './tmp/',<br><br>! .control.ion_relax.<br>etot_conv_thr = 1.0D-4,<br>forc_conv_thr = 1.0D-3,<br>nstep = 400,<br>tprnfor = .true.,<br>tstress = .true.,<br>/<br><br>&SYSTEM<br>! .system.structure.<br>nosym = .true.,<br>ibrav = 0,<br>nat = 24,<br>ntyp = 3,<br><br>! .system.ecut.<br>ecutwfc = 45,<br>ecutrho = 450,<br><br>! .system.occupations.<br>degauss = 0.005,<br>smearing = 'mv',<br>input_dft = 'PBE',<br>occupations = 'smearing',<br><br>! .system.UH.<br>/<br><br>&ELECTRONS<br>! .electrons.<br>startingwfc = 'random',<br>diagonalization = 'cg',<br>mixing_mode = 'local-TF',<br>electron_maxstep = 800,<br>mixing_beta = 0.7D0,<br>conv_thr = 1e-06,<br>/<br><br>&IONS<br>! .ions.<br>pot_extrapolation = 'none',<br>wfc_extrapolation = 'none',<br>ion_dynamics = 'bfgs',<br>/<br><br>&CELL<br>! .cell.<br>cell_dynamics = 'bfgs',<br>cell_factor = 5,<br>/<br><br>ATOMIC_SPECIES<br> Na 0.0000 Na.UPF<br> O 0.0000 O.UPF<br> Ti 0.0000 Ti.UPF<br><br>ATOMIC_POSITIONS angstrom <br> Na 8.57186687132953 3.88720697276125 10.63939984990235 1 1 1<br> Na 4.83885672340138 3.89066227771078 5.32747072765901 1 1 1<br> Na 1.25674393339731 0.72654822099638 0.00553536631243 1 1 1<br> Na 4.98975408132547 0.72309291604685 5.31746448855577 1 1 1<br> Na 2.24899540236342 2.30687759687882 5.32246760810739 1 1 1<br> Na 3.99780607418619 2.30973803360433 0.00000000000000 1 1 1<br> Na 3.12322191350827 3.84026580758467 2.65910481701045 1 1 1<br> Na 6.70538889121858 0.77348938617296 7.98583039920433 1 1 1<br> O 8.36497999311758 3.66351735301855 6.88450540173475 1 1 1<br> O 2.11551764077806 2.09385370364779 1.57736650033871 1 1 1<br> O 5.04718107061696 3.66219368980115 9.08960373177364 1 1 1<br> O 1.46363081160926 0.95023784073908 3.76042981448003 1 1 1<br> O 5.13219847814359 3.83438458736690 1.56863765346141 1 1 1<br> O 4.13190146700371 2.09287331239471 3.74542045582517 1 1 1<br> O 7.71309316394878 2.51990149010984 9.06756871587608 1 1 1<br> O 5.69670933772314 2.52088188136292 6.89951476038961 1 1 1<br> O 3.38297493594591 0.77998893390266 6.89429874213367 1 1 1<br> O 6.44563586878094 3.83376625985497 3.75063647408112 1 1 1<br> O 4.69641232658325 0.77937060639073 9.07629756275337 1 1 1<br> O 4.78142973410988 0.95156150395648 1.55533148444114 1 1 1<br> Ti 3.12365348909562 0.76337161233394 2.65867901960180 1 1 1<br> Ti 4.04007389946279 2.29620888405152 7.98284981734379 1 1 1<br> Ti 5.78853690526406 2.31754630970611 2.66208539887099 1 1 1<br> Ti 6.70495731563122 3.85038358142369 7.98625619661298 1 1 1<br>CELL_PARAMETERS angstrom<br> 5.33062000000000 0.00000000000000 0.00000000000000<br> 2.66499214837238 4.61947606720866 0.00000000000000<br> 1.83299865635447 -0.00572087345103 10.64493521621478<br><br>K_POINTS automatic<br> 4 4 2 0 0 0<br><br> total energy = -1298.51296289 Ry<br> total energy = -1298.45312293 Ry<br> total energy = -1298.38950663 Ry<br> total energy = -1298.48142592 Ry<br> total energy = -1298.47615128 Ry<br> total energy = -1298.44573413 Ry<br> total energy = -1298.36097598 Ry<br> total energy = -1298.45981099 Ry<br> total energy = -1298.48328543 Ry<br> total energy = -1298.43916771 Ry<br> total energy = -1298.37607574 Ry<br> total energy = -1298.43025640 Ry<br> total energy = -1298.47173883 Ry<br> total energy = -1298.42092069 Ry<br> total energy = -1298.35524073 Ry<br> total energy = -1298.41115739 Ry<br> total energy = -1298.44980664 Ry<br> total energy = -1298.41445717 Ry<br> total energy = -1298.38515141 Ry<br> total energy = -1298.42892457 Ry<br> total energy = -1298.42791076 Ry<br> total energy = -1298.42632216 Ry<br> total energy = -1298.37976733 Ry<br> total energy = -1298.40719745 Ry<br> total energy = -1298.42183088 Ry<br> total energy = -1298.44336709 Ry<br> total energy = -1298.40580765 Ry<br> total energy = -1298.44706216 Ry<br> total energy = -1298.43744427 Ry<br> total energy = -1298.41177837 Ry<br> total energy = -1298.40567244 Ry<br> total energy = -1298.42082515 Ry<br> total energy = -1298.47392836 Ry<br> total energy = -1298.40719551 Ry<br> total energy = -1298.39589116 Ry<br> total energy = -1298.39223577 Ry<br> total energy = -1298.46155905 Ry<br> total energy = -1298.38847359 Ry<br> total energy = -1298.40618588 Ry<br> total energy = -1298.34448292 Ry<br> total energy = -1298.42666404 Ry<br> total energy = -1298.41083743 Ry<br> total energy = -1298.40323410 Ry<br> total energy = -1298.40214736 Ry<br> total energy = -1298.45137067 Ry<br> total energy = -1298.38509052 Ry<br> total energy = -1298.40240682 Ry<br> total energy = -1298.35828629 Ry<br> total energy = -1298.41203913 Ry<br> total energy = -1298.36659649 Ry<br> total energy = -1298.37564420 Ry<br><br>And, here is the tail of the output file:<br> iteration #799 ecut= 45.00 Ry beta=0.70<br> CG style diagonalization<br> ethr = 8.45E-07, avg # of iterations = 4.4<br><br> total cpu time spent up to now is 36238.5 secs<br><br> total energy = -1298.36659649 Ry<br> Harris-Foulkes estimate = -1298.36657570 Ry<br> estimated scf accuracy < 0.00493470 Ry<br><br> iteration #800 ecut= 45.00 Ry beta=0.70<br> CG style diagonalization<br> ethr = 8.45E-07, avg # of iterations = 4.5<br><br> total cpu time spent up to now is 36275.4 secs<br><br> total energy = -1298.37564420 Ry<br> Harris-Foulkes estimate = -1298.37566856 Ry<br> estimated scf accuracy < 0.00758950 Ry<br><br> End of self-consistent calculation<br><br> convergence NOT achieved after 800 iterations: stopping<br></tt></div><div class="gmail_default" style="font-size:small;color:rgb(0,0,0)"><tt><br></tt></div></div>