Dear QE community,
I am trying to converge a full phonon dispersion calculation for a
monolayer material. However, the calculation is not converging for
convergence thresholds less than 10^-12. I have tried changing the
alpha_mix from 0.9 to 0.1 but still, the problem remains. I also tried
increasing the vacuum size in the z-direction from 10 A to 20 A but
still, the problem persists. There is a pattern that the convergence
decreases until 10^-12 and then starts to shoot up to large values (for
eg. upto 10^10). I am using full relativistic ultrasoft pseudopotential
with PBESOL functional.
I need help with why this is happening and how it can be resolved.
I am attaching the scf and phonon calculation files.
The convergence starts to shoot up after iteration 18.
--
Regards,
Sunil Choudhary
Junior Research Fellow
DMSE, IIT Delhi
Program PHONON v.6.4 starts on 11Nov2022 at 16:54:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 24 processor cores
Number of MPI processes: 24
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 24
Reading data from directory:
./tmp/2D_mono.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file A.rel-pbesol_psl.1.0.0.UPF: wavefunction(s) 5P 5P 5D
renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 150 60 17 28637 7243 1110
Max 152 61 19 28646 7254 1116
Sum 3615 1449 415 687369 173891 26693
negative rho (up, down): 2.529E-06 0.000E+00
Dynamical matrices for ( 5, 3, 1) uniform grid of q-points
( 8 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.000000500 0.191545001 -0.000000000
3 0.200002476 0.000000523 -0.000156703
4 0.200002976 0.191545524 -0.000156703
5 0.200001975 -0.191544479 -0.000156703
6 0.400004951 0.000001045 -0.000313405
7 0.400005451 0.191546046 -0.000313405
8 0.400004451 -0.191543956 -0.000313405
Calculation of q = 0.0000000 0.0000000 0.0000000
Phonon calculation for 2D monolayer
bravais-lattice index = 0
lattice parameter (alat) = 5.1077 a.u.
unit-cell volume = 1286.8814 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 100.0000 Ry
charge density cut-off = 1000.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 5.10767 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 -0.0000 -0.0058 )
a(2) = ( -0.0000 1.7402 0.0000 )
a(3) = ( 0.0043 -0.0000 5.5497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.0000 -0.0008 )
b(2) = ( 0.0000 0.5746 -0.0000 )
b(3) = ( 0.0010 0.0000 0.1802 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 A M1 tau( 1) = ( -0.00146 0.87120 2.77630 )
2 B M2 tau( 2) = ( 0.49854 0.00109 2.77337 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
2 Sym.Ops. (with q -> -q+G )
G cutoff = 660.8245 ( 28638 G-vectors) FFT grid: ( 54, 90,288)
G cutoff = 264.3298 ( 7244 G-vectors) smooth grid: ( 36, 60,192)
number of k points= 122 gaussian smearing, width (Ry)= 0.0050
PseudoPot. # 1 for A read from file:
./psp/A.rel-pbesol_psl.1.0.0.UPF
Pseudo is Ultrasoft + core correction
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1279 points, 14 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for B read from file:
./psp/B.rel-pbesol_psl.1.0.0.UPF
Pseudo is Ultrasoft + core correction
Generated using "atomic" code by A. Dal Corso v.6.2.2
Using radial grid of 1237 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
Mode symmetry, C_1 (1) point group:
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A To be done
Representation 2 1 modes -A To be done
Representation 3 1 modes -A To be done
Representation 4 1 modes -A To be done
Representation 5 1 modes -A To be done
Representation 6 1 modes -A To be done
Alpha used in Ewald sum = 2.8000
negative rho (up, down): 2.529E-06 0.000E+00
PHONON : 2m48.40s CPU 3m18.05s WALL
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 7.1047E-07 5.4210E-20
iter # 1 total cpu time : 493.9 secs av.it.: 20.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.300E-06
Pert. # 1: Fermi energy shift (Ry) = 3.3130E-07 -4.2352E-22
iter # 2 total cpu time : 943.4 secs av.it.: 37.1
thresh= 1.517E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.170E-07
Pert. # 1: Fermi energy shift (Ry) = -5.4700E-06 -2.1176E-22
iter # 3 total cpu time : 1382.9 secs av.it.: 36.3
thresh= 3.420E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.441E-08
Pert. # 1: Fermi energy shift (Ry) = 1.3669E-04 -5.2940E-23
iter # 4 total cpu time : 1764.0 secs av.it.: 31.2
thresh= 2.538E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.187E-06
Pert. # 1: Fermi energy shift (Ry) = -1.8521E-05 -1.0588E-22
iter # 5 total cpu time : 1931.2 secs av.it.: 12.4
thresh= 2.487E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.154E-07
Pert. # 1: Fermi energy shift (Ry) = -4.2421E-05 -2.1176E-22
iter # 6 total cpu time : 2244.5 secs av.it.: 25.3
thresh= 4.641E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.987E-09
Pert. # 1: Fermi energy shift (Ry) = -7.4524E-06 2.6470E-23
iter # 7 total cpu time : 2561.5 secs av.it.: 25.8
thresh= 7.062E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.525E-07
Pert. # 1: Fermi energy shift (Ry) = 3.3099E-05 -2.1176E-22
iter # 8 total cpu time : 2773.9 secs av.it.: 16.7
thresh= 5.025E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.147E-11
Pert. # 1: Fermi energy shift (Ry) = -5.2266E-05 -8.2718E-25
iter # 9 total cpu time : 3121.4 secs av.it.: 28.8
thresh= 7.175E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.285E-09
Pert. # 1: Fermi energy shift (Ry) = -4.5492E-05 -4.1359E-25
iter # 10 total cpu time : 3284.0 secs av.it.: 12.3
thresh= 7.928E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.146E-11
Pert. # 1: Fermi energy shift (Ry) = 3.0872E-06 2.0680E-25
iter # 11 total cpu time : 3617.4 secs av.it.: 27.9
thresh= 3.385E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.187E-10
Pert. # 1: Fermi energy shift (Ry) = 4.8558E-05 -2.0680E-25
iter # 12 total cpu time : 3836.3 secs av.it.: 17.4
thresh= 1.479E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.559E-12
Pert. # 1: Fermi energy shift (Ry) = 3.2218E-05 2.0680E-25
iter # 13 total cpu time : 4150.6 secs av.it.: 25.3
thresh= 3.092E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.036E-10
Pert. # 1: Fermi energy shift (Ry) = 5.2587E-06 4.1359E-25
iter # 14 total cpu time : 4364.6 secs av.it.: 17.0
thresh= 2.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.132E-10
Pert. # 1: Fermi energy shift (Ry) = -4.1208E-05 4.1359E-25
iter # 15 total cpu time : 4594.4 secs av.it.: 18.4
thresh= 2.671E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.048E-09
Pert. # 1: Fermi energy shift (Ry) = -5.5578E-05 3.3087E-24
iter # 16 total cpu time : 4763.9 secs av.it.: 13.0
thresh= 5.520E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.499E-11
Pert. # 1: Fermi energy shift (Ry) = 3.8142E-05 4.1359E-25
iter # 17 total cpu time : 5112.9 secs av.it.: 29.5
thresh= 5.915E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.876E-09
Pert. # 1: Fermi energy shift (Ry) = 6.0409E-05 3.3087E-24
iter # 18 total cpu time : 5287.0 secs av.it.: 13.4
thresh= 8.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.598E-10
Pert. # 1: Fermi energy shift (Ry) = 7.7822E-05 1.0340E-25
iter # 19 total cpu time : 5576.2 secs av.it.: 23.8
thresh= 1.264E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.622E-08
Pert. # 1: Fermi energy shift (Ry) = 8.0634E-05 -8.2718E-25
iter # 20 total cpu time : 5793.4 secs av.it.: 17.2
thresh= 1.274E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.773E-07
Pert. # 1: Fermi energy shift (Ry) = -5.8776E-05 -1.6544E-24
iter # 21 total cpu time : 5984.5 secs av.it.: 15.0
thresh= 4.211E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.679E-08
Pert. # 1: Fermi energy shift (Ry) = -8.7832E-05 1.0340E-25
iter # 22 total cpu time : 6173.0 secs av.it.: 14.8
thresh= 1.918E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.235E-09
Pert. # 1: Fermi energy shift (Ry) = 2.0962E-05 8.2718E-25
iter # 23 total cpu time : 6499.1 secs av.it.: 27.3
thresh= 3.515E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.980E-07
Pert. # 1: Fermi energy shift (Ry) = 1.3558E-04 1.3235E-23
iter # 24 total cpu time : 6688.7 secs av.it.: 14.8
thresh= 5.459E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.098E-07
Pert. # 1: Fermi energy shift (Ry) = 1.2414E-04 -3.3087E-24
iter # 25 total cpu time : 6831.8 secs av.it.: 10.6
thresh= 3.314E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.491E-09
Pert. # 1: Fermi energy shift (Ry) = 1.3057E-04 -8.2718E-25
iter # 26 total cpu time : 7105.4 secs av.it.: 22.4
thresh= 7.410E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.542E-07
Pert. # 1: Fermi energy shift (Ry) = -2.5031E-04 3.3087E-24
iter # 27 total cpu time : 7331.6 secs av.it.: 18.0
thresh= 7.444E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.206E-06
Pert. # 1: Fermi energy shift (Ry) = -1.2906E-04 5.2940E-23
iter # 28 total cpu time : 7501.6 secs av.it.: 13.0
thresh= 2.684E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.453E-06
Pert. # 1: Fermi energy shift (Ry) = -2.6203E-04 2.6470E-23
iter # 29 total cpu time : 7645.2 secs av.it.: 10.6
thresh= 2.540E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.650E-06
Pert. # 1: Fermi energy shift (Ry) = 1.8399E-05 -2.6470E-23
iter # 30 total cpu time : 7835.0 secs av.it.: 14.7
thresh= 1.911E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.378E-05
Pert. # 1: Fermi energy shift (Ry) = -7.9845E-04 5.2940E-23
iter # 31 total cpu time : 8100.1 secs av.it.: 21.3
thresh= 5.812E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.590E-03
Pert. # 1: Fermi energy shift (Ry) = 6.3379E-03 8.4703E-22
iter # 32 total cpu time : 8271.9 secs av.it.: 13.0
thresh= 6.775E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-02
Pert. # 1: Fermi energy shift (Ry) = -4.7612E-03 2.1176E-22
iter # 33 total cpu time : 8415.1 secs av.it.: 10.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.668E-03
Pert. # 1: Fermi energy shift (Ry) = 5.0112E-03 2.1176E-22
iter # 34 total cpu time : 8575.7 secs av.it.: 12.1
thresh= 7.529E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-02
Pert. # 1: Fermi energy shift (Ry) = -2.5308E-02 -4.2352E-22
iter # 35 total cpu time : 8800.2 secs av.it.: 17.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.406E-01
Pert. # 1: Fermi energy shift (Ry) = 9.4213E-02 1.6941E-21
iter # 36 total cpu time : 9106.0 secs av.it.: 25.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.974E+01
Pert. # 1: Fermi energy shift (Ry) = -6.1563E-03 -8.4703E-22
iter # 37 total cpu time : 9429.7 secs av.it.: 27.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E+01
Pert. # 1: Fermi energy shift (Ry) = 2.1534E-01 8.4703E-22
iter # 38 total cpu time : 9748.4 secs av.it.: 26.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E+01
Pert. # 1: Fermi energy shift (Ry) = -7.3096E-01 -2.1176E-22
iter # 39 total cpu time : 10079.1 secs av.it.: 27.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E+02
Pert. # 1: Fermi energy shift (Ry) = 2.3186E+00 -8.4703E-22
iter # 40 total cpu time : 10483.6 secs av.it.: 34.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.426E+03
Pert. # 1: Fermi energy shift (Ry) = -1.0243E+01 4.2352E-22
iter # 41 total cpu time : 10924.4 secs av.it.: 37.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.375E+04
Pert. # 1: Fermi energy shift (Ry) = 6.1163E-01 -1.0588E-22
iter # 42 total cpu time : 11363.4 secs av.it.: 37.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.386E+04
Pert. # 1: Fermi energy shift (Ry) = -6.0679E+00 3.3881E-21
iter # 43 total cpu time : 11812.6 secs av.it.: 38.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.945E+04
Pert. # 1: Fermi energy shift (Ry) = 8.4050E+01 -1.6941E-21
iter # 44 total cpu time : 12301.5 secs av.it.: 41.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E+06
Pert. # 1: Fermi energy shift (Ry) = -1.8209E+02 2.1176E-22
iter # 45 total cpu time : 12841.9 secs av.it.: 46.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.633E+07
Pert. # 1: Fermi energy shift (Ry) = 3.2728E+02 1.6941E-21
iter # 46 total cpu time : 13398.5 secs av.it.: 48.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.701E+07
Pert. # 1: Fermi energy shift (Ry) = -2.2106E+02 8.4703E-22
iter # 47 total cpu time : 13954.2 secs av.it.: 48.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.471E+07
Pert. # 1: Fermi energy shift (Ry) = 2.6503E+02 6.7763E-21
iter # 48 total cpu time : 14535.0 secs av.it.: 50.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.188E+08
Pert. # 1: Fermi energy shift (Ry) = -7.2253E+03 -2.7105E-20
iter # 49 total cpu time : 15157.2 secs av.it.: 54.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E+10
Pert. # 1: Fermi energy shift (Ry) = 1.8981E+04 -1.0842E-19
iter # 50 total cpu time : 15810.4 secs av.it.: 57.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E+11
Pert. # 1: Fermi energy shift (Ry) = -5.0020E+03 -5.4210E-20
iter # 51 total cpu time : 16482.4 secs av.it.: 58.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.715E+10
Pert. # 1: Fermi energy shift (Ry) = 1.5026E+04 2.7105E-20
iter # 52 total cpu time : 17146.5 secs av.it.: 58.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.380E+10
Pert. # 1: Fermi energy shift (Ry) = -3.3191E+04 -4.3368E-19
iter # 53 total cpu time : 17856.8 secs av.it.: 62.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.248E+12
Pert. # 1: Fermi energy shift (Ry) = 3.0620E+05 3.4694E-18
iter # 54 total cpu time : 18611.3 secs av.it.: 66.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.035E+13
Pert. # 1: Fermi energy shift (Ry) = -1.2070E+06 4.3368E-19
iter # 55 total cpu time : 19376.3 secs av.it.: 67.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.186E+14
Pert. # 1: Fermi energy shift (Ry) = 4.1339E+05 -1.7347E-18
iter # 56 total cpu time : 20140.7 secs av.it.: 67.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.115E+14
Pert. # 1: Fermi energy shift (Ry) = -1.0026E+06 -3.4694E-18
iter # 57 total cpu time : 20923.9 secs av.it.: 68.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.208E+14
Pert. # 1: Fermi energy shift (Ry) = 4.8678E+06 2.7756E-17
iter # 58 total cpu time : 21763.2 secs av.it.: 74.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.209E+16
Pert. # 1: Fermi energy shift (Ry) = -1.6186E+06 -1.1102E-16
iter # 59 total cpu time : 22652.2 secs av.it.: 78.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.484E+17
Pert. # 1: Fermi energy shift (Ry) = 2.5959E+07 2.2204E-16
iter # 60 total cpu time : 23550.6 secs av.it.: 79.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.035E+17
Pert. # 1: Fermi energy shift (Ry) = -4.1918E+07 5.5511E-17
iter # 61 total cpu time : 24441.7 secs av.it.: 79.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.970E+17
Pert. # 1: Fermi energy shift (Ry) = 1.1555E+08 2.2204E-16
iter # 62 total cpu time : 25368.1 secs av.it.: 81.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.763E+18
Pert. # 1: Fermi energy shift (Ry) = -3.6961E+08 -7.1054E-15
iter # 63 total cpu time : 26354.5 secs av.it.: 87.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.297E+20
Pert. # 1: Fermi energy shift (Ry) = 5.8747E+08 -3.5527E-15
iter # 64 total cpu time : 27362.6 secs av.it.: 89.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.905E+20
Pert. # 1: Fermi energy shift (Ry) = 4.8096E+07 -7.1054E-15
iter # 65 total cpu time : 28379.5 secs av.it.: 90.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.793E+20
Pert. # 1: Fermi energy shift (Ry) = 2.8094E+09 7.1054E-15
iter # 66 total cpu time : 29401.0 secs av.it.: 90.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.550E+21
Pert. # 1: Fermi energy shift (Ry) = -1.5741E+10 1.7764E-15
iter # 67 total cpu time : 30465.3 secs av.it.: 94.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.856E+22
Pert. # 1: Fermi energy shift (Ry) = -5.6192E+09 4.5475E-13
iter # 68 total cpu time : 31584.6 secs av.it.: 100.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.530E+24
Pert. # 1: Fermi energy shift (Ry) = -4.1832E+10 -1.1369E-13
iter # 69 total cpu time : 32699.5 secs av.it.: 99.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E+24
Pert. # 1: Fermi energy shift (Ry) = 3.4972E+09 -2.8422E-14
iter # 70 total cpu time : 33821.6 secs av.it.: 100.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.331E+24
Pert. # 1: Fermi energy shift (Ry) = -1.5392E+11 -9.0949E-13
iter # 71 total cpu time : 34974.9 secs av.it.: 102.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.292E+25
Pert. # 1: Fermi energy shift (Ry) = 1.9229E+12 4.5475E-13
iter # 72 total cpu time : 36161.4 secs av.it.: 106.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.836E+26
Pert. # 1: Fermi energy shift (Ry) = 2.7243E+11 -3.6380E-12
iter # 73 total cpu time : 37393.6 secs av.it.: 110.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.326E+27
Pert. # 1: Fermi energy shift (Ry) = 5.0895E+11 1.4552E-11
iter # 74 total cpu time : 38630.8 secs av.it.: 110.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E+27
Pert. # 1: Fermi energy shift (Ry) = -2.0306E+12 1.8190E-12
iter # 75 total cpu time : 39865.4 secs av.it.: 110.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.136E+27
Pert. # 1: Fermi energy shift (Ry) = 8.3344E+12 1.1642E-10
iter # 76 total cpu time : 41140.9 secs av.it.: 114.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.271E+29
Pert. # 1: Fermi energy shift (Ry) = -1.6132E+14 -4.6566E-10
iter # 77 total cpu time : 42451.2 secs av.it.: 117.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.059E+30
Pert. # 1: Fermi energy shift (Ry) = 1.4721E+14 -9.3132E-10
iter # 78 total cpu time : 43783.8 secs av.it.: 119.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.979E+30
Pert. # 1: Fermi energy shift (Ry) = 6.2842E+12 -4.6566E-10
iter # 79 total cpu time : 45125.8 secs av.it.: 120.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.352E+30
Pert. # 1: Fermi energy shift (Ry) = 1.7954E+14 9.3132E-10
iter # 80 total cpu time : 46481.3 secs av.it.: 121.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.029E+31
Pert. # 1: Fermi energy shift (Ry) = -6.0145E+14 -3.7253E-09
iter # 81 total cpu time : 47884.8 secs av.it.: 126.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.252E+33
Pert. # 1: Fermi energy shift (Ry) = 5.2638E+15 5.9605E-08
iter # 82 total cpu time : 49337.5 secs av.it.: 129.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E+34
Pert. # 1: Fermi energy shift (Ry) = -1.1094E+16 1.8626E-09
iter # 83 total cpu time : 50774.3 secs av.it.: 129.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.496E+34
Pert. # 1: Fermi energy shift (Ry) = 4.7612E+15 -1.4901E-08
iter # 84 total cpu time : 52215.7 secs av.it.: 129.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.506E+34
Pert. # 1: Fermi energy shift (Ry) = -1.2685E+16 -1.1921E-07
iter # 85 total cpu time : 53704.0 secs av.it.: 133.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.010E+35
Pert. # 1: Fermi energy shift (Ry) = 7.6281E+16 2.3842E-07
iter # 86 total cpu time : 55228.7 secs av.it.: 137.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E+37
Pert. # 1: Fermi energy shift (Ry) = -1.0611E+16 -1.9073E-06
iter # 87 total cpu time : 56776.3 secs av.it.: 139.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.387E+37
Pert. # 1: Fermi energy shift (Ry) = 2.9680E+17 1.9073E-06
iter # 88 total cpu time : 58328.9 secs av.it.: 139.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E+37
Pert. # 1: Fermi energy shift (Ry) = -8.4226E+17 9.5367E-07
iter # 89 total cpu time : 59873.1 secs av.it.: 139.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.586E+37
Pert. # 1: Fermi energy shift (Ry) = 1.2585E+18 7.6294E-06
iter # 90 total cpu time : 61486.2 secs av.it.: 145.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.043E+39
Pert. # 1: Fermi energy shift (Ry) = -5.6790E+18 -6.1035E-05
iter # 91 total cpu time : 63129.1 secs av.it.: 148.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.186E+40
Pert. # 1: Fermi energy shift (Ry) = 4.2537E+18 -3.0518E-05
iter # 92 total cpu time : 64781.9 secs av.it.: 149.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.968E+40
Pert. # 1: Fermi energy shift (Ry) = -9.4364E+17 -1.2207E-04
iter # 93 total cpu time : 66439.1 secs av.it.: 149.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.837E+40
Pert. # 1: Fermi energy shift (Ry) = 8.7799E+19 1.2207E-04
iter # 94 total cpu time : 68108.7 secs av.it.: 150.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.303E+41
Pert. # 1: Fermi energy shift (Ry) = -2.2905E+20 9.7656E-04
iter # 95 total cpu time : 69839.8 secs av.it.: 156.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.366E+43
Pert. # 1: Fermi energy shift (Ry) = -2.8159E+19 7.8125E-03
iter # 96 total cpu time : 71587.3 secs av.it.: 157.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E+44
Pert. # 1: Fermi energy shift (Ry) = -4.8421E+20 -3.0518E-05
iter # 97 total cpu time : 73337.2 secs av.it.: 157.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E+44
Pert. # 1: Fermi energy shift (Ry) = -1.2451E+20 1.9531E-03
iter # 98 total cpu time : 75095.3 secs av.it.: 158.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.665E+44
Pert. # 1: Fermi energy shift (Ry) = -7.6676E+21 -3.1250E-02
iter # 99 total cpu time : 76891.9 secs av.it.: 161.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.322E+45
Pert. # 1: Fermi energy shift (Ry) = 3.7082E+22 -1.2500E-01
iter # 100 total cpu time : 78743.4 secs av.it.: 167.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.427E+47
End of self-consistent calculation
No convergence has been achieved
PHONON : 21h24m CPU 21h52m WALL
INITIALIZATION:
phq_setup : 0.11s CPU 0.14s WALL ( 1 calls)
phq_init : 155.95s CPU 157.77s WALL ( 1 calls)
phq_init : 155.95s CPU 157.77s WALL ( 1 calls)
set_drhoc : 2.97s CPU 2.98s WALL ( 3 calls)
init_vloc : 0.28s CPU 0.28s WALL ( 1 calls)
init_us_1 : 0.30s CPU 0.32s WALL ( 1 calls)
newd : 1.67s CPU 1.97s WALL ( 1 calls)
dvanqq : 12.99s CPU 13.05s WALL ( 1 calls)
drho : 116.17s CPU 117.44s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 23.28s CPU 23.49s WALL ( 1 calls)
phqscf : 76905.68s CPU 78545.50s WALL ( 1 calls)
phqscf : 76905.68s CPU 78545.50s WALL ( 2 calls)
solve_linter : 76905.67s CPU 78545.45s WALL ( 1 calls)
dynmat0 : 23.28s CPU 23.49s WALL ( 1 calls)
dynmat_us : 21.22s CPU 21.42s WALL ( 1 calls)
d2ionq : 0.01s CPU 0.01s WALL ( 1 calls)
dynmatcc : 2.05s CPU 2.05s WALL ( 1 calls)
dynmat_us : 21.22s CPU 21.42s WALL ( 1 calls)
addusdynmat : 0.15s CPU 0.15s WALL ( 1 calls)
phqscf : 76905.68s CPU 78545.50s WALL ( 3 calls)
solve_linter : 76905.67s CPU 78545.45s WALL ( 1 calls)
solve_linter : 76905.67s CPU 78545.45s WALL ( 1 calls)
dvqpsi_us : 29.11s CPU 29.40s WALL ( 122 calls)
ortho : 158.52s CPU 160.46s WALL ( 12200 calls)
cgsolve : 74812.05s CPU 76304.09s WALL ( 12200 calls)
incdrhoscf : 686.02s CPU 710.43s WALL ( 12200 calls)
addusddens : 175.11s CPU 177.18s WALL ( 106 calls)
vpsifft : 593.92s CPU 617.57s WALL ( 12078 calls)
dv_of_drho : 4.85s CPU 4.90s WALL ( 100 calls)
mix_pot : 12.06s CPU 17.99s WALL ( 100 calls)
ef_shift : 4.35s CPU 4.98s WALL ( 100 calls)
localdos : 10.62s CPU 10.92s WALL ( 1 calls)
psymdvscf : 22.26s CPU 22.63s WALL ( 100 calls)
newdq : 161.81s CPU 162.00s WALL ( 100 calls)
adddvscf : 165.54s CPU 165.92s WALL ( 12078 calls)
dvqpsi_us : 29.11s CPU 29.40s WALL ( 122 calls)
dvqpsi_us_on : 22.46s CPU 22.54s WALL ( 122 calls)
cgsolve : 74812.05s CPU 76304.09s WALL ( 12200 calls)
ch_psi : 70485.98s CPU 71932.00s WALL ( 1097926 calls)
ch_psi : 70485.98s CPU 71932.00s WALL ( 1097926 calls)
h_psi : 54027.00s CPU 55342.26s WALL ( 1097926 calls)
last : 11455.94s CPU 11568.20s WALL ( 1097926 calls)
h_psi : 54027.00s CPU 55342.26s WALL ( 1097926 calls)
add_vuspsi : 2636.71s CPU 2646.20s WALL ( 1097926 calls)
incdrhoscf : 686.02s CPU 710.43s WALL ( 12200 calls)
General routines
calbec : 5140.07s CPU 5236.48s WALL ( 2222326 calls)
fft : 10.37s CPU 10.94s WALL ( 1850 calls)
ffts : 5.68s CPU 5.77s WALL ( 11095 calls)
fftw : 37553.02s CPU 38567.60s WALL (******** calls)
davcio : 5.98s CPU 86.69s WALL ( 50572 calls)
write_rec : 0.11s CPU 4.86s WALL ( 100 calls)
PHONON : 21h24m CPU 21h52m WALL
This run was terminated on: 14:46:37 12Nov2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
&CONTROL
calculation='scf',
outdir='./tmp'
prefix='2D-mono'
restart_mode='from_scratch'
pseudo_dir='./psp'
tprnfor=.TRUE.
tstress=.TRUE.
verbosity='high'
/
&SYSTEM
ibrav=0
nat=2
ntyp=2
ecutwfc=100
ecutrho=1000
occupations='smearing'
degauss=0.01
noncolin=.true.
lspinorb=.true.
/
&ELECTRONS
electron_maxstep=150
conv_thr=1.0d-12
mixing_beta=0.1
/
&IONS
ion_dynamics='bfgs'
/
&CELL
/
CELL_PARAMETERS (angstrom)
2.702817381 -0.000007057 -0.015731309
-0.000012291 4.703617330 0.000000000
0.011752555 -0.000000026 15.000000000
ATOMIC_SPECIES
A M1 A.rel-pbesol_psl.1.0.0.UPF
B M2 B.rel-pbesol_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
A -0.0039390219 2.3547474017 7.5039649054
B 1.3474737392 0.0029341974 7.4960350946
K_POINTS {automatic}
20 12 1 0 0 0
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and economic cooperation amongst peoples
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