[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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