Hello, In regards to the atomic positions, the crystal looks relaxed as the atomic forces are small.
Some remarks: 1. You have run the calculation at the gamma point (k points 1x1x1). It might happen that the structure is not fully relaxed if you take more k-points. As your cell is not that big (12x7x9 angs) you could try to use a larger grid, e.g. 2x4x4 or so, to see what happens. 2. You are relaxing the structure with spin-orbit (SOC) and non-collinear (N-coll) options. As far as I know, SOC forces are not implemented in QE (to be checked). If so, I would first relax without SOC nor N-coll. In any case you will save computer time. subsequently, when the structure is optimised, you can run SCF with SOC and N-coll. 3. The cell is far from relaxed: the pressure is large and negative, so your cell is too big. You may want to relax it with vc-relax. HTH Best regards, Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : [email protected] <mailto:[email protected]> > Le 13 juin 2021 à 12:32, alberto santonocito <[email protected]> a > écrit : > > For clarity I'm attaching the output > > Il giorno dom 13 giu 2021 alle ore 12:29 alberto santonocito > <[email protected] <mailto:[email protected]>> ha scritto: > Hello qe users, > I'm doing a geometric optimization (calculation =' relax') of a supercell > containing 4 molecules of Fe(CO)5 (C2/c, Z = 4, extracted from "Supplementary > Information for Phase Diagram and Transformations of Iron Pentacarbonyl to nm > Layered Hematite and Carbon-Oxygen Polymer under Pressure "). > This is the input: > &control > calculation = 'relax', > verbosity = 'high', > restart_mode = 'from_scratch', > nstep=400, > etot_conv_thr = 1.d-8, > forc_conv_thr = 1.d-5, > tstress = .true., > pseudo_dir = './PSEUDO_DIR/', > outdir = './TMP_DIR/' > / > &system > ibrav = 14, A=11.807, B=6.821, C=9.367, cosAB=0.0, cosAC=-0.304365584, > cosBC=0.0, nat= 44, ntyp= 3, > ecutwfc = 80.0 > ecutrho = 400.0 > lspinorb=.true. > noncolin=.true. > / > &electrons > mixing_beta = 0.2 > conv_thr = 1.0d-6 > diagonalization='cg' > electron_maxstep=1000 > / > &ions > ion_damping = 0.2, > ion_velocities = 'zero', > ion_nstepe = 10 > trust_radius_min = 1.d-5 > / > ATOMIC_SPECIES > Fe 55.84 Fe.pz-sp-hgh.UPF > C 12. C.pz-hgh.UPF > O 15.99 O.pz-hgh.UPF > ATOMIC_POSITIONS (crystal) > Fe -0.000083575 0.168404809 0.249866056 > C -0.000047014 -0.084882975 0.249856908 > O -0.000030546 -0.254341641 0.249868140 > Fe 0.000083575 -0.168404809 0.750133944 > C 0.000047014 0.084882975 0.750143092 > O 0.000030546 0.254341641 0.750131860 > Fe 0.499913517 0.668739566 0.249922673 > C 0.499916311 0.415459437 0.249947904 > O 0.499933946 0.246001224 0.249978986 > Fe 0.500086483 0.331260434 0.750077327 > C 0.500083689 0.584540563 0.750052096 > O 0.500066054 0.753998776 0.750021014 > C 0.076811157 0.298007544 0.407644795 > C 0.125707127 0.162513245 0.189878936 > O 0.128659623 0.383972117 0.514197502 > O 0.208848172 0.154539483 0.149820949 > C -0.076811157 -0.298007544 0.592355205 > C -0.125707127 -0.162513245 0.810121064 > O -0.128659623 -0.383972117 0.485802498 > O -0.208848172 -0.154539483 0.850179051 > C -0.077155467 0.297806630 0.092050345 > C -0.125806766 0.162356585 0.309982931 > O -0.129206806 0.383621342 -0.014488420 > O -0.208866572 0.154312703 0.350201423 > C 0.077155467 -0.297806630 0.907949655 > C 0.125806766 -0.162356585 0.690017069 > O 0.129206806 -0.383621342 1.014488420 > O 0.208866572 -0.154312703 0.649798577 > C 0.576872926 0.798305410 0.407693301 > C 0.625677147 0.662669676 0.189890358 > O 0.628796659 0.884237196 0.514228241 > O 0.708789755 0.654527162 0.149783706 > C 0.423127074 0.201694590 0.592306699 > C 0.374322853 0.337330324 0.810109642 > O 0.371203341 0.115762804 0.485771759 > O 0.291210245 0.345472838 0.850216294 > C 0.422938048 0.798247670 0.092123065 > C 0.374177749 0.662699923 0.310017668 > O 0.371003558 0.884146914 -0.014425910 > O 0.291113571 0.654574932 0.350221762 > C 0.577061952 0.201752330 0.907876935 > C 0.625822251 0.337300077 0.689982332 > O 0.628996442 0.115853086 1.014425910 > O 0.708886429 0.345425068 0.649778238 > > K_POINTS {automatic} > 1 1 1 0 0 0 > > In the output I notice the following warning message: > "Total force = 0.000539 Total SCF correction = 0.000170 > SCF correction compared to forces is large: reduce conv_thr to get > better values" > Also not all the symmetry elements of my system are found: > "double point group C_i (-1) > there are 4 classes and 2 irreducible representations > the character table: > > E -E i -i > > G_2+ 1.00 -1.00 1.00 -1.00 > G_2- 1.00 -1.00 -1.00 1.00 " > > The axis of rotation C2 and a reflection plane orthogonal to the main axis > are missing (I don't know how serious the problem can be because the > coordinates obtained seem to me consistent with the experimental data). > > Finally I don't understand if the calculation has finished correctly: > > ..... > > End of self-consistent calculation > > k = 0.0000 0.0000 0.0000 ( 58607 PWs) bands (ev): > > -93.0586 -93.0586 -93.0499 -93.0499 -93.0496 -93.0496 -93.0495 -93.0495 > -60.2668 -60.2668 -60.2666 -60.2666 -60.2664 -60.2664 -60.2663 -60.2663 > -59.7960 -59.7960 -59.7960 -59.7960 -59.7958 -59.7958 -59.7957 -59.7957 > -59.7492 -59.7492 -59.7491 -59.7491 -59.7487 -59.7487 -59.7485 -59.7485 > -21.8852 -21.8852 -21.8665 -21.8665 -21.8635 -21.8635 -21.8604 -21.8604 > -21.8538 -21.8538 -21.8495 -21.8495 -21.8483 -21.8483 -21.8442 -21.8442 > -21.5947 -21.5947 -21.5916 -21.5916 -21.5793 -21.5793 -21.5792 -21.5792 > -21.5351 -21.5351 -21.5135 -21.5135 -21.5089 -21.5089 -21.5078 -21.5078 > -21.5028 -21.5028 -21.4967 -21.4967 -21.4845 -21.4845 -21.4798 -21.4798 > -9.4894 -9.4894 -9.4712 -9.4712 -9.4699 -9.4699 -9.4678 -9.4678 > -7.5924 -7.5924 -7.4724 -7.4724 -7.4722 -7.4722 -7.4715 -7.4715 > -7.4141 -7.4141 -7.4018 -7.4018 -7.3890 -7.3890 -7.3542 -7.3542 > -7.3512 -7.3512 -7.3299 -7.3299 -7.2802 -7.2802 -7.2168 -7.2168 > -7.1215 -7.1215 -7.0898 -7.0898 -7.0224 -7.0224 -6.9905 -6.9905 > -6.0635 -6.0635 -5.7884 -5.7884 -5.7565 -5.7565 -5.7434 -5.7434 > -5.5964 -5.5964 -5.5476 -5.5476 -5.5187 -5.5187 -5.5159 -5.5159 > -5.4978 -5.4978 -5.4942 -5.4942 -5.4869 -5.4869 -5.3868 -5.3868 > -5.3547 -5.3547 -5.3463 -5.3463 -5.2984 -5.2984 -5.2748 -5.2748 > -5.2549 -5.2549 -5.1991 -5.1991 -5.1533 -5.1533 -5.1514 -5.1514 > -5.1322 -5.1322 -5.1126 -5.1126 -5.0616 -5.0616 -5.0080 -5.0080 > -5.0035 -5.0035 -4.9605 -4.9605 -4.9483 -4.9483 -4.9064 -4.9064 > -4.8033 -4.8033 -4.7701 -4.7701 -4.7300 -4.7300 -4.7200 -4.7200 > -4.6509 -4.6509 -4.5755 -4.5755 -4.5438 -4.5438 -4.4974 -4.4974 > -4.3646 -4.3646 -4.3629 -4.3629 -4.3117 -4.3117 -4.2716 -4.2716 > -4.2712 -4.2712 -4.2576 -4.2576 -4.2547 -4.2547 -4.1542 -4.1542 > -4.1521 -4.1521 -4.1473 -4.1473 -4.1334 -4.1334 -4.0947 -4.0947 > -4.0746 -4.0746 -4.0531 -4.0531 -4.0458 -4.0458 -4.0119 -4.0119 > -3.9876 -3.9876 -3.9804 -3.9804 -3.9614 -3.9614 -3.9458 -3.9458 > -3.7926 -3.7926 -3.5548 -3.5548 -3.4339 -3.4339 -3.3468 -3.3468 > -0.9636 -0.9636 -0.9096 -0.9096 -0.8934 -0.8934 -0.8879 -0.8879 > -0.8574 -0.8574 -0.8399 -0.8399 -0.8197 -0.8197 -0.8051 -0.8051 > 0.3615 0.3615 0.3761 0.3761 0.3855 0.3855 0.3879 0.3879 > 0.3919 0.3919 0.3921 0.3921 0.4314 0.4314 0.4641 0.4641 > > occupation numbers > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > > highest occupied level (ev): 0.4641 > > ! total energy = -1837.03004023 Ry > Harris-Foulkes estimate = -1837.03004024 Ry > estimated scf accuracy < 0.00000001 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -1723.33773875 Ry > hartree contribution = 915.03055446 Ry > xc contribution = -301.88818855 Ry > ewald contribution = -726.83466739 Ry > > convergence has been achieved in 14 iterations > > Forces acting on atoms (Ry/au): > > atom 1 type 1 force = -0.00008219 -0.00017955 0.00003643 > atom 2 type 2 force = 0.00001135 -0.00006362 0.00001736 > atom 3 type 3 force = 0.00000292 -0.00005114 0.00000176 > atom 4 type 1 force = 0.00008219 0.00017955 -0.00003643 > atom 5 type 2 force = -0.00001135 0.00006362 -0.00001736 > atom 6 type 3 force = -0.00000292 0.00005114 -0.00000176 > atom 7 type 1 force = 0.00002769 -0.00021894 0.00003150 > atom 8 type 2 force = 0.00001118 -0.00006796 0.00000338 > atom 9 type 3 force = 0.00000303 -0.00008140 -0.00000033 > atom 10 type 1 force = -0.00002769 0.00021894 -0.00003150 > atom 11 type 2 force = -0.00001118 0.00006796 -0.00000338 > atom 12 type 3 force = -0.00000303 0.00008140 0.00000033 > atom 13 type 2 force = 0.00000165 -0.00004705 0.00002128 > atom 14 type 2 force = 0.00003679 -0.00003171 0.00001628 > atom 15 type 3 force = -0.00002187 -0.00002144 0.00000888 > atom 16 type 3 force = -0.00001651 0.00000359 0.00001682 > atom 17 type 2 force = -0.00000165 0.00004705 -0.00002128 > atom 18 type 2 force = -0.00003679 0.00003171 -0.00001628 > atom 19 type 3 force = 0.00002187 0.00002144 -0.00000888 > atom 20 type 3 force = 0.00001651 -0.00000359 -0.00001682 > atom 21 type 2 force = 0.00001459 -0.00005592 0.00001950 > atom 22 type 2 force = 0.00002824 -0.00002980 0.00000195 > atom 23 type 3 force = 0.00001440 -0.00005234 0.00002546 > atom 24 type 3 force = -0.00002875 0.00000424 -0.00001141 > atom 25 type 2 force = -0.00001459 0.00005592 -0.00001950 > atom 26 type 2 force = -0.00002824 0.00002980 -0.00000195 > atom 27 type 3 force = -0.00001440 0.00005234 -0.00002546 > atom 28 type 3 force = 0.00002875 -0.00000424 0.00001141 > atom 29 type 2 force = -0.00000421 -0.00005722 0.00001115 > atom 30 type 2 force = 0.00001879 -0.00003994 0.00002124 > atom 31 type 3 force = -0.00003043 -0.00003201 -0.00000672 > atom 32 type 3 force = 0.00002146 0.00000323 0.00002611 > atom 33 type 2 force = 0.00000421 0.00005722 -0.00001115 > atom 34 type 2 force = -0.00001879 0.00003994 -0.00002124 > atom 35 type 3 force = 0.00003043 0.00003201 0.00000672 > atom 36 type 3 force = -0.00002146 -0.00000323 -0.00002611 > atom 37 type 2 force = 0.00001656 -0.00006534 0.00001467 > atom 38 type 2 force = 0.00001128 -0.00004829 0.00000173 > atom 39 type 3 force = 0.00002179 -0.00004646 0.00002699 > atom 40 type 3 force = 0.00000256 -0.00000832 -0.00000418 > atom 41 type 2 force = -0.00001656 0.00006534 -0.00001467 > atom 42 type 2 force = -0.00001128 0.00004829 -0.00000173 > atom 43 type 3 force = -0.00002179 0.00004646 -0.00002699 > atom 44 type 3 force = -0.00000256 0.00000832 0.00000418 > The non-local contrib. to forces > atom 1 type 1 force = -0.00000627 -0.00629403 0.00036022 > atom 2 type 2 force = 0.00009600 -0.47733304 0.00004743 > atom 3 type 3 force = -0.00037693 3.24340453 -0.00060572 > atom 4 type 1 force = 0.00000627 0.00629403 -0.00036022 > atom 5 type 2 force = -0.00009600 0.47733304 -0.00004743 > atom 6 type 3 force = 0.00037693 -3.24340453 0.00060572 > atom 7 type 1 force = 0.00010735 -0.00652077 0.00015855 > atom 8 type 2 force = 0.00000184 -0.47728939 0.00010464 > atom 9 type 3 force = -0.00031904 3.24344147 -0.00091287 > atom 10 type 1 force = -0.00010735 0.00652077 -0.00015855 > atom 11 type 2 force = -0.00000184 0.47728939 -0.00010464 > atom 12 type 3 force = 0.00031904 -3.24344147 0.00091287 > atom 13 type 2 force = 0.14002573 0.25641314 0.42533258 > atom 14 type 2 force = 0.44434952 -0.02078299 -0.14427304 > atom 15 type 3 force = -0.84464513 -1.62673322 -2.61122100 > atom 16 type 3 force = -3.13583025 0.14830808 1.01950038 > atom 17 type 2 force = -0.14002573 -0.25641314 -0.42533258 > atom 18 type 2 force = -0.44434952 0.02078299 0.14427304 > atom 19 type 3 force = 0.84464513 1.62673322 2.61122100 > atom 20 type 3 force = 3.13583025 -0.14830808 -1.01950038 > atom 21 type 2 force = -0.14092611 0.25623476 -0.42547810 > atom 22 type 2 force = -0.44381899 -0.02092269 0.14475057 > atom 23 type 3 force = 0.85165135 -1.62381035 2.61058715 > atom 24 type 3 force = 3.13453384 0.14972090 -1.02375796 > atom 25 type 2 force = 0.14092611 -0.25623476 0.42547810 > atom 26 type 2 force = 0.44381899 0.02092269 -0.14475057 > atom 27 type 3 force = -0.85165135 1.62381035 -2.61058715 > atom 28 type 3 force = -3.13453384 -0.14972090 1.02375796 > atom 29 type 2 force = 0.14040527 0.25637516 0.42539604 > atom 30 type 2 force = 0.44414895 -0.02119419 -0.14443787 > atom 31 type 3 force = -0.84738905 -1.62598838 -2.61064817 > atom 32 type 3 force = -3.13522929 0.15173440 1.02089948 > atom 33 type 2 force = -0.14040527 -0.25637516 -0.42539604 > atom 34 type 2 force = -0.44414895 0.02119419 0.14443787 > atom 35 type 3 force = 0.84738905 1.62598838 2.61064817 > atom 36 type 3 force = 3.13522929 -0.15173440 -1.02089948 > atom 37 type 2 force = -0.14046321 0.25640994 -0.42556324 > atom 38 type 2 force = -0.44392624 -0.02112155 0.14468784 > atom 39 type 3 force = 0.84759207 -1.62527888 2.61076778 > atom 40 type 3 force = 3.13447742 0.15137810 -1.02334088 > atom 41 type 2 force = 0.14046321 -0.25640994 0.42556324 > atom 42 type 2 force = 0.44392624 0.02112155 -0.14468784 > atom 43 type 3 force = -0.84759207 1.62527888 -2.61076778 > atom 44 type 3 force = -3.13447742 -0.15137810 1.02334088 > The ionic contribution to forces > atom 1 type 1 force = 0.01325092 0.33950651 0.01142842 > atom 2 type 2 force = 0.00090117 -3.23575791 0.00456618 > atom 3 type 3 force = -0.00145189 -11.93779430 0.00637171 > atom 4 type 1 force = -0.01325092 -0.33950651 -0.01142842 > atom 5 type 2 force = -0.00090117 3.23575791 -0.00456618 > atom 6 type 3 force = 0.00145189 11.93779430 -0.00637171 > atom 7 type 1 force = 0.00905180 0.32313388 0.01318593 > atom 8 type 2 force = -0.00006212 -3.23544797 0.00367961 > atom 9 type 3 force = 0.00200611 -11.92853126 0.00703592 > atom 10 type 1 force = -0.00905180 -0.32313388 -0.01318593 > atom 11 type 2 force = 0.00006212 3.23544797 -0.00367961 > atom 12 type 3 force = -0.00200611 11.92853126 -0.00703592 > atom 13 type 2 force = 1.10403563 1.82607712 2.45975076 > atom 14 type 2 force = 3.33976300 0.29104673 -0.82075392 > atom 15 type 3 force = 3.80265280 6.58609941 9.75859670 > atom 16 type 3 force = 12.51132625 -0.17076722 -4.20439272 > atom 17 type 2 force = -1.10403563 -1.82607712 -2.45975076 > atom 18 type 2 force = -3.33976300 -0.29104673 0.82075392 > atom 19 type 3 force = -3.80265280 -6.58609941 -9.75859670 > atom 20 type 3 force = -12.51132625 0.17076722 4.20439272 > atom 21 type 2 force = -1.08798238 1.82895036 -2.45502353 > atom 22 type 2 force = -3.34212143 0.28287575 0.82855281 > atom 23 type 3 force = -3.79634187 6.58990917 -9.74676391 > atom 24 type 3 force = -12.51054256 -0.17989811 4.23449052 > atom 25 type 2 force = 1.08798238 -1.82895036 2.45502353 > atom 26 type 2 force = 3.34212143 -0.28287575 -0.82855281 > atom 27 type 3 force = 3.79634187 -6.58990917 9.74676391 > atom 28 type 3 force = 12.51054256 0.17989811 -4.23449052 > atom 29 type 2 force = 1.10264271 1.81885527 2.46052242 > atom 30 type 2 force = 3.34319951 0.28248311 -0.81964494 > atom 31 type 3 force = 3.81034956 6.57120294 9.75391063 > atom 32 type 3 force = 12.51471623 -0.19826128 -4.20710784 > atom 33 type 2 force = -1.10264271 -1.81885527 -2.46052242 > atom 34 type 2 force = -3.34319951 -0.28248311 0.81964494 > atom 35 type 3 force = -3.81034956 -6.57120294 -9.75391063 > atom 36 type 3 force = -12.51471623 0.19826128 4.20710784 > atom 37 type 2 force = -1.09364900 1.82104545 -2.45560655 > atom 38 type 2 force = -3.34123945 0.28124257 0.82899191 > atom 39 type 3 force = -3.79163971 6.57779011 -9.75287422 > atom 40 type 3 force = -12.51289492 -0.20135093 4.23804833 > atom 41 type 2 force = 1.09364900 -1.82104545 2.45560655 > atom 42 type 2 force = 3.34123945 -0.28124257 -0.82899191 > atom 43 type 3 force = 3.79163971 -6.57779011 9.75287422 > atom 44 type 3 force = 12.51289492 0.20135093 -4.23804833 > The local contribution to forces > atom 1 type 1 force = -0.01332684 -0.33339203 -0.01175220 > atom 2 type 2 force = -0.00098672 3.71305531 -0.00459235 > atom 3 type 3 force = 0.00183076 8.69433704 -0.00575599 > atom 4 type 1 force = 0.01332684 0.33339203 0.01175220 > atom 5 type 2 force = 0.00098672 -3.71305531 0.00459235 > atom 6 type 3 force = -0.00183076 -8.69433704 0.00575599 > atom 7 type 1 force = -0.00913145 -0.31683206 -0.01331298 > atom 8 type 2 force = 0.00007092 3.71268722 -0.00377871 > atom 9 type 3 force = -0.00168518 8.68500300 -0.00611949 > atom 10 type 1 force = 0.00913145 0.31683206 0.01331298 > atom 11 type 2 force = -0.00007092 -3.71268722 0.00377871 > atom 12 type 3 force = 0.00168518 -8.68500300 0.00611949 > atom 13 type 2 force = -1.24407083 -2.08255937 -2.88509076 > atom 14 type 2 force = -3.78410977 -0.27029645 0.96505564 > atom 15 type 3 force = -2.95803108 -4.95939813 -7.14736903 > atom 16 type 3 force = -9.37551516 0.02245792 3.18491378 > atom 17 type 2 force = 1.24407083 2.08255937 2.88509076 > atom 18 type 2 force = 3.78410977 0.27029645 -0.96505564 > atom 19 type 3 force = 2.95803108 4.95939813 7.14736903 > atom 20 type 3 force = 9.37551516 -0.02245792 -3.18491378 > atom 21 type 2 force = 1.22893585 -2.08526812 2.88056169 > atom 22 type 2 force = 3.78600757 -0.26198376 -0.97330890 > atom 23 type 3 force = 2.94470964 -4.96616568 7.13621695 > atom 24 type 3 force = 9.37599276 0.03017648 -3.21073948 > atom 25 type 2 force = -1.22893585 2.08526812 -2.88056169 > atom 26 type 2 force = -3.78600757 0.26198376 0.97330890 > atom 27 type 3 force = -2.94470964 4.96616568 -7.13621695 > atom 28 type 3 force = -9.37599276 -0.03017648 3.21073948 > atom 29 type 2 force = -1.24306193 -2.07530904 -2.88593491 > atom 30 type 2 force = -3.78735840 -0.26133038 0.96411419 > atom 31 type 3 force = -2.96299256 -4.94526053 -7.14327525 > atom 32 type 3 force = -9.37946750 0.04652380 3.18623710 > atom 33 type 2 force = 1.24306193 2.07530904 2.88593491 > atom 34 type 2 force = 3.78735840 0.26133038 -0.96411419 > atom 35 type 3 force = 2.96299256 4.94526053 7.14327525 > atom 36 type 3 force = 9.37946750 -0.04652380 -3.18623710 > atom 37 type 2 force = 1.23413958 -2.07754255 2.88121601 > atom 38 type 2 force = 3.78520861 -0.26017090 -0.97368363 > atom 39 type 3 force = 2.94407248 -4.95256955 7.14214046 > atom 40 type 3 force = 9.37842628 0.04995750 -3.21470680 > atom 41 type 2 force = -1.23413958 2.07754255 -2.88121601 > atom 42 type 2 force = -3.78520861 0.26017090 0.97368363 > atom 43 type 3 force = -2.94407248 4.95256955 -7.14214046 > atom 44 type 3 force = -9.37842628 -0.04995750 3.21470680 > The core correction contribution to forces > atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 9 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 11 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 13 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 14 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 15 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 19 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 20 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 23 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 24 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 27 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 28 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 31 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 32 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 35 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 36 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 39 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 40 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 41 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 42 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 43 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 44 type 3 force = 0.00000000 0.00000000 0.00000000 > The Hubbard contrib. to forces > atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 9 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 11 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 13 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 14 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 15 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 19 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 20 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 23 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 24 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 27 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 28 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 31 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 32 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 35 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 36 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 39 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 40 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 41 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 42 type 2 force = 0.00000000 0.00000000 0.00000000 > atom 43 type 3 force = 0.00000000 0.00000000 0.00000000 > atom 44 type 3 force = 0.00000000 0.00000000 0.00000000 > The SCF correction term to forces > atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 2 type 2 force = 0.00000091 -0.00002797 -0.00000390 > atom 3 type 3 force = 0.00000098 0.00000160 -0.00000823 > atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 5 type 2 force = -0.00000091 0.00002797 0.00000390 > atom 6 type 3 force = -0.00000098 -0.00000160 0.00000823 > atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 8 type 2 force = 0.00000053 -0.00001782 -0.00000216 > atom 9 type 3 force = 0.00000113 0.00000539 -0.00000389 > atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 > atom 11 type 2 force = -0.00000053 0.00001782 0.00000216 > atom 12 type 3 force = -0.00000113 -0.00000539 0.00000389 > atom 13 type 2 force = 0.00001112 0.00002207 0.00002870 > atom 14 type 2 force = 0.00003403 0.00000100 -0.00001240 > atom 15 type 3 force = 0.00000154 0.00001049 0.00000221 > atom 16 type 3 force = 0.00000265 0.00000481 -0.00000462 > atom 17 type 2 force = -0.00001112 -0.00002207 -0.00002870 > atom 18 type 2 force = -0.00003403 -0.00000100 0.00001240 > atom 19 type 3 force = -0.00000154 -0.00001049 -0.00000221 > atom 20 type 3 force = -0.00000265 -0.00000481 0.00000462 > atom 21 type 2 force = -0.00001276 0.00002708 -0.00004056 > atom 22 type 2 force = -0.00003890 0.00000089 0.00000747 > atom 23 type 3 force = -0.00000472 0.00001452 -0.00001474 > atom 24 type 3 force = -0.00001279 0.00000496 -0.00000448 > atom 25 type 2 force = 0.00001276 -0.00002708 0.00004056 > atom 26 type 2 force = 0.00003890 -0.00000089 -0.00000747 > atom 27 type 3 force = 0.00000472 -0.00001452 0.00001474 > atom 28 type 3 force = 0.00001279 -0.00000496 0.00000448 > atom 29 type 2 force = 0.00000974 0.00002140 0.00002760 > atom 30 type 2 force = 0.00002873 0.00000153 -0.00001014 > atom 31 type 3 force = 0.00000162 0.00001396 0.00000607 > atom 32 type 3 force = 0.00000201 0.00000631 -0.00000263 > atom 33 type 2 force = -0.00000974 -0.00002140 -0.00002760 > atom 34 type 2 force = -0.00002873 -0.00000153 0.00001014 > atom 35 type 3 force = -0.00000162 -0.00001396 -0.00000607 > atom 36 type 3 force = -0.00000201 -0.00000631 0.00000263 > atom 37 type 2 force = -0.00001080 0.00002181 -0.00003154 > atom 38 type 2 force = -0.00003164 0.00000159 0.00000561 > atom 39 type 3 force = -0.00000306 0.00001186 -0.00000703 > atom 40 type 3 force = -0.00000622 0.00000701 -0.00000483 > atom 41 type 2 force = 0.00001080 -0.00002181 0.00003154 > atom 42 type 2 force = 0.00003164 -0.00000159 -0.00000561 > atom 43 type 3 force = 0.00000306 -0.00001186 0.00000703 > atom 44 type 3 force = 0.00000622 -0.00000701 0.00000483 > > Total force = 0.000539 Total SCF correction = 0.000170 > SCF correction compared to forces is large: reduce conv_thr to get > better values > > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P=-1034.73 > -0.00690874 0.00000013 -0.00008470 -1016.31 0.02 -12.46 > 0.00000013 -0.00709583 0.00000022 0.02 -1043.83 0.03 > -0.00008470 0.00000022 -0.00709737 -12.46 0.03 -1044.06 > > kinetic stress (kbar) 21980.66 0.01 174.00 > 0.01 22476.70 -0.23 > 174.00 -0.23 22461.37 > > local stress (kbar) -24888.17 4.00 2442.81 > 4.00 -20335.62 -9.72 > 2442.81 -9.72 -21900.02 > > nonloc. stress (kbar) 84.54 0.02 -55.75 > 0.02 -69.24 0.06 > -55.75 0.06 -68.81 > > hartree stress (kbar) 10002.52 -1.62 -912.08 > -1.62 8528.48 4.04 > -912.08 4.04 9227.00 > > exc-cor stress (kbar) -2851.55 0.00 0.00 > 0.00 -2851.55 0.00 > 0.00 0.00 -2851.55 > > corecor stress (kbar) 0.00 0.00 0.00 > 0.00 0.00 0.00 > 0.00 0.00 0.00 > > ewald stress (kbar) -5344.31 -2.38 -1661.45 > -2.38 -8792.61 5.89 > -1661.45 5.89 -7912.05 > > hubbard stress (kbar) 0.00 0.00 0.00 > 0.00 0.00 0.00 > 0.00 0.00 0.00 > > london stress (kbar) 0.00 0.00 0.00 > 0.00 0.00 0.00 > 0.00 0.00 0.00 > > XDM stress (kbar) 0.00 0.00 0.00 > 0.00 0.00 0.00 > 0.00 0.00 0.00 > > dft-nl stress (kbar) 0.00 0.00 0.00 > 0.00 0.00 0.00 > 0.00 0.00 0.00 > > TS-vdW stress (kbar) 0.00 0.00 0.00 > 0.00 0.00 0.00 > 0.00 0.00 0.00 > > > > number of scf cycles = 400 > number of bfgs steps = 117 > > energy old = -1837.0300404593 Ry > energy new = -1837.0300402317 Ry > > CASE: energy _new > energy _old > > new trust radius = 0.0000243237 bohr > new conv_thr = 0.0000000128 Ry > > > ATOMIC_POSITIONS (crystal) > Fe -0.000083575 0.168404809 0.249866056 > C -0.000047014 -0.084882975 0.249856908 > O -0.000030546 -0.254341641 0.249868140 > Fe 0.000083575 -0.168404809 0.750133944 > C 0.000047014 0.084882975 0.750143092 > O 0.000030546 0.254341641 0.750131860 > Fe 0.499913517 0.668739566 0.249922673 > C 0.499916311 0.415459437 0.249947904 > O 0.499933946 0.246001224 0.249978986 > Fe 0.500086483 0.331260434 0.750077327 > C 0.500083689 0.584540563 0.750052096 > O 0.500066054 0.753998776 0.750021014 > C 0.076811157 0.298007544 0.407644795 > C 0.125707127 0.162513245 0.189878936 > O 0.128659623 0.383972117 0.514197502 > O 0.208848172 0.154539483 0.149820949 > C -0.076811157 -0.298007544 0.592355205 > C -0.125707127 -0.162513245 0.810121064 > O -0.128659623 -0.383972117 0.485802498 > O -0.208848172 -0.154539483 0.850179051 > C -0.077155467 0.297806630 0.092050345 > C -0.125806766 0.162356585 0.309982931 > O -0.129206806 0.383621342 -0.014488420 > O -0.208866572 0.154312703 0.350201423 > C 0.077155467 -0.297806630 0.907949655 > C 0.125806766 -0.162356585 0.690017069 > O 0.129206806 -0.383621342 1.014488420 > O 0.208866572 -0.154312703 0.649798577 > C 0.576872926 0.798305410 0.407693301 > C 0.625677147 0.662669676 0.189890358 > O 0.628796659 0.884237196 0.514228241 > O 0.708789755 0.654527162 0.149783706 > C 0.423127074 0.201694590 0.592306699 > C 0.374322853 0.337330324 0.810109642 > O 0.371203341 0.115762804 0.485771759 > O 0.291210245 0.345472838 0.850216294 > C 0.422938048 0.798247670 0.092123065 > C 0.374177749 0.662699923 0.310017668 > O 0.371003558 0.884146914 -0.014425910 > O 0.291113571 0.654574932 0.350221762 > C 0.577061952 0.201752330 0.907876935 > C 0.625822251 0.337300077 0.689982332 > O 0.628996442 0.115853086 1.014425910 > O 0.708886429 0.345425068 0.649778238 > > > > Writing output data file pwscf.save > NEW-OLD atomic charge density approx. for the potential > > Writing output data file pwscf.save > > init_run : 8.67s CPU 12.00s WALL ( 1 calls) > electrons : 97864.86s CPU 172396.43s WALL ( 400 calls) > update_pot : 2440.24s CPU 2869.61s WALL ( 400 calls) > forces : 1504.43s CPU 1676.43s WALL ( 400 calls) > stress : 2122.07s CPU 2503.75s WALL ( 400 calls) > > Called by init_run: > wfcinit : 2.77s CPU 5.24s WALL ( 1 calls) > potinit : 3.30s CPU 3.65s WALL ( 1 calls) > > Called by electrons: > c_bands : 92159.33s CPU 158168.32s WALL ( 5766 calls) > sum_band : 5076.73s CPU 12562.96s WALL ( 5766 calls) > v_of_rho : 91.17s CPU 161.96s WALL ( 5849 calls) > v_h : 35.55s CPU 82.77s WALL ( 5849 calls) > v_xc : 55.60s CPU 79.13s WALL ( 5849 calls) > mix_rho : 338.84s CPU 808.76s WALL ( 5766 calls) > > Called by c_bands: > init_us_2 : 29.41s CPU 44.39s WALL ( 11533 calls) > ccgdiagg : 79579.15s CPU 133357.79s WALL ( 6098 calls) > wfcrot : 12558.97s CPU 24780.80s WALL ( 5381 calls) > > Called by sum_band: > > Called by *cgdiagg: > h_psi : 49287.89s CPU 95230.23s WALL ( 4647479 calls) > cdiaghg : 1226.89s CPU 1336.06s WALL ( 5381 calls) > > Called by h_psi: > h_psi:vloc : 40289.45s CPU 77333.70s WALL ( 4647479 calls) > h_psi:vnl : 8861.47s CPU 17711.55s WALL ( 4647479 calls) > add_vuspsi : 3444.16s CPU 6516.57s WALL ( 4647479 calls) > h_1psi : 41477.62s CPU 76557.86s WALL ( 4642098 calls) > > General routines > calbec : 10946.34s CPU 20460.58s WALL ( 9291577 calls) > fft : 565.20s CPU 2108.77s WALL ( 127532 calls) > ffts : 131.27s CPU 473.36s WALL ( 46460 calls) > fftw : 41280.27s CPU 81952.36s WALL (27295400 calls) > interpolate : 317.92s CPU 1137.22s WALL ( 46460 calls) > davcio : 0.05s CPU 4562.48s WALL ( 401 calls) > > Parallel routines > fft_scatter : 32987.94s CPU 66128.36s WALL (27469392 calls) > > PWSCF : 1d 5h 8m CPU 2d 3h38m WALL > > > This run was terminated on: 6: 1: 5 13Jun2021 > > =------------------------------------------------------------------------------= > JOB DONE. > =------------------------------------------------------------------------------= > Thanks! > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
