[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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