[QE-users] relax calculation
alberto santonocito
albesantonocito at gmail.com
Sun Jun 13 12:32:05 CEST 2021
For clarity I'm attaching the output
Il giorno dom 13 giu 2021 alle ore 12:29 alberto santonocito <
albesantonocito at gmail.com> 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!
>
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