[QE-users] relax calculation
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Sun Jun 13 14:18:30 CEST 2021
Dear Alberto
On top of Pascal's suggestions, I would add a bit more. You are
simulating a coordination-compound-based crystal structure kept
together by non-covalent interactions between units. If you want to
optimize the structure you should keep into account dispersion forces.
In the past, LDA (PZ) was used to simulate this kind of interaction
because it *overestimates* covalent bonding, leading to structures
that may sometimes be luckily close to measured ones, but also often
having electronic properties completely wrong. I recommend the usage
of a dispersion correction like grimme-d3, or of a vdwdf flavor (there
are many, I'm satisfactorily using vdw-df3-opt1 in recent calculations
of molecules on surfaces).
Moreover, in my experience Hartwigsen-Godecker-Hutter (hgh)
pseudopotentials were quite hard. I would not be surprised if 80 Ry
are not enough to have converged results. Using a so strict
forc_conv_thr criterion, you should also lower conv_thr for scf, maybe
to a value as low as 1.0d-8. I suppose that all the things in &ions
are not useful in the case of a "relax" calculation.
HTH
Giuseppe
Quoting alberto santonocito <albesantonocito at gmail.com>:
> 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!
>>
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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