[QE-users] relax calculation

alberto santonocito albesantonocito at gmail.com
Sun Jun 13 12:29:41 CEST 2021


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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