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Program PWSCF v.7.3 starts on 6Jan2024 at 20: 2:27
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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), running on 8 processors
MPI processes distributed on 1 nodes
57872 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file B.rel-pz-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
R & G space division: proc/nbgrp/npool/nimage = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 68 26 8 5484 1378 255
Max 69 27 10 5495 1393 264
Sum 547 211 73 43903 11075 2085
Using Slab Decomposition
bravais-lattice index = 4
lattice parameter (alat) = 4.7419 a.u.
unit-cell volume = 397.0601 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
scf convergence threshold = 1.0E-13
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation= LDA
( 1 1 0 0 0 0 0)
Noncollinear calculation with spin-orbit
Hubbard projectors: ortho-atomic
Hubbard parameters of DFT+U (Dudarev formulation) in eV:
U(N-2p) = 2.0000
Internal variables: lda_plus_u = T, lda_plus_u_kind = 0
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 4.300000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.232558 )
PseudoPot. # 1 for N read from file:
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/N.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: f3cfb2df669dd4dd70d9c7721d537e2e
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1085 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for B read from file:
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/B.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d39aee9d98565c3fdc7020719cfebfd4
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1059 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
N 5.00 14.00674 N ( 1.00)
B 3.00 10.81000 B ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.1543376 -0.2500000 0.0000000 )
2 B tau( 2) = ( -0.1443376 0.2500000 0.0000000 )
number of k points= 9 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k( 5) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 6) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 7) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 8) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 9) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
Dense grid: 43903 G-vectors FFT dimensions: ( 30, 30, 125)
Smooth grid: 11075 G-vectors FFT dimensions: ( 18, 18, 80)
Estimated max dynamical RAM per process > 23.87 MB
Estimated total dynamical RAM > 190.94 MB
Check: negative core charge= -0.000003
Generating pointlists ...
new r_m : 0.1723 (alat units) 0.8171 (a.u.) for type 1
new r_m : 0.1723 (alat units) 0.8171 (a.u.) for type 2
Initial potential from superposition of free atoms
starting charge 7.9998, renormalised to 8.0000
negative rho (up, down): 3.740E-05 3.673E-02
STARTING HUBBARD OCCUPATIONS:
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 3.00000 0.00000 3.00000
eigenvalues:
0.000 0.000 0.000 1.000 1.000 1.000
eigenvectors (columns):
0.000 0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 0.000 1.000
1.000 0.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
1.000 0.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 3.000000
Number of occupied Hubbard levels = 3.0000
==============================================================================
atom number 1 relative position : 0.1543 -0.2500 0.0000
charge : 1.400909 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.645386
magnetization/charge: 0.000000 0.000000 0.460691
polar coord.: r, theta, phi [deg] : 0.645386 0.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.1443 0.2500 0.0000
charge : 0.358536 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.065061
magnetization/charge: 0.000000 0.000000 0.181464
polar coord.: r, theta, phi [deg] : 0.065061 0.000000 360.000000
==============================================================================
Atomic wfc used for Hubbard projectors are orthogonalized
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.8
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.42716 2.15424 4.58140
eigenvalues:
0.683 0.721 0.750 0.805 0.806 0.816
eigenvectors (columns):
0.000 0.002 -0.001 -0.097 0.000 -0.000
-0.002 -0.000 0.000 0.000 0.186 -0.486
-0.000 0.000 0.000 0.000 -0.285 -0.335
0.997 -0.000 0.000 -0.000 0.002 -0.001
0.000 0.899 -0.437 0.001 -0.000 0.000
0.000 0.438 0.899 -0.004 0.000 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.805 0.000 0.000 0.000 0.000 0.000
0.000 0.813 0.005 0.000 0.000 0.000
0.000 0.005 0.810 0.000 0.000 0.000
0.000 0.000 0.000 0.683 0.000 0.000
0.000 0.000 0.000 0.000 0.726 0.012
0.000 0.000 0.000 0.000 0.012 0.745
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 0.272913
Number of occupied Hubbard levels = 4.5814
negative rho (up, down): 7.539E-05 4.508E-02
total cpu time spent up to now is 0.5 secs
total energy = -26.23809476 Ry
estimated scf accuracy < 0.88061993 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.59 Bohr mag/cell
iteration # 2 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
negative rho (up, down): 1.004E-04 3.239E-02
total cpu time spent up to now is 0.6 secs
total energy = -26.39297246 Ry
estimated scf accuracy < 0.06464026 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.30 Bohr mag/cell
iteration # 3 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.08E-04, avg # of iterations = 3.6
negative rho (up, down): 1.169E-03 2.197E-02
total cpu time spent up to now is 0.8 secs
total energy = -26.40751602 Ry
estimated scf accuracy < 0.01109013 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.20 Bohr mag/cell
iteration # 4 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.39E-04, avg # of iterations = 2.9
negative rho (up, down): 2.754E-03 3.396E-02
total cpu time spent up to now is 0.9 secs
total energy = -26.41027088 Ry
estimated scf accuracy < 0.00148602 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.11 Bohr mag/cell
iteration # 5 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.86E-05, avg # of iterations = 4.1
negative rho (up, down): 2.377E-03 3.868E-02
total cpu time spent up to now is 1.1 secs
total energy = -26.41077399 Ry
estimated scf accuracy < 0.00008092 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 6 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.01E-06, avg # of iterations = 5.8
negative rho (up, down): 1.979E-03 7.929E-02
total cpu time spent up to now is 1.3 secs
total energy = -26.41080731 Ry
estimated scf accuracy < 0.00001735 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 7 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.17E-07, avg # of iterations = 6.2
negative rho (up, down): 1.890E-03 6.971E-02
total cpu time spent up to now is 1.5 secs
total energy = -26.41081634 Ry
estimated scf accuracy < 0.00000064 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 7.99E-09, avg # of iterations = 2.2
negative rho (up, down): 1.861E-03 5.269E-02
total cpu time spent up to now is 1.6 secs
total energy = -26.41081409 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.13E-10, avg # of iterations = 2.4
negative rho (up, down): 1.854E-03 2.828E-02
total cpu time spent up to now is 1.8 secs
total energy = -26.41081411 Ry
estimated scf accuracy < 4.2E-09 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 10 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.26E-11, avg # of iterations = 2.1
negative rho (up, down): 1.851E-03 1.554E-02
total cpu time spent up to now is 2.0 secs
total energy = -26.41081399 Ry
estimated scf accuracy < 3.6E-11 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 11 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.46E-13, avg # of iterations = 2.4
negative rho (up, down): 1.851E-03 7.716E-03
total cpu time spent up to now is 2.1 secs
total energy = -26.41081396 Ry
estimated scf accuracy < 3.9E-12 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.3
negative rho (up, down): 1.850E-03 3.609E-03
total cpu time spent up to now is 2.3 secs
total energy = -26.41081395 Ry
estimated scf accuracy < 4.7E-13 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 13 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
negative rho (up, down): 1.850E-03 0.000E+00
==============================================================================
atom number 1 relative position : 0.1543 -0.2500 0.0000
charge : 1.583962 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 -0.000000 0.000000
magnetization/charge: -0.000000 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 0.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.1443 0.2500 0.0000
charge : 0.430617 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 0.000000 -0.000000
magnetization/charge: -0.000000 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 180.000000 360.000000
==============================================================================
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.14903 2.14903 4.29805
eigenvalues:
0.682 0.682 0.727 0.727 0.740 0.740
eigenvectors (columns):
0.000 0.067 -0.000 -0.003 -0.004 -0.000
0.005 0.000 0.437 -0.000 -0.000 0.584
-0.000 -0.000 -0.518 0.000 0.000 0.497
-1.000 0.000 0.005 0.000 0.000 0.005
-0.000 0.001 0.000 0.659 0.751 0.000
0.000 -0.005 0.000 -0.752 0.659 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.682 0.000 0.000 0.000 0.000 0.000
0.000 0.735 0.006 0.000 0.000 0.000
0.000 0.006 0.733 0.000 0.000 0.000
0.000 0.000 0.000 0.682 0.000 0.000
0.000 0.000 0.000 0.000 0.735 0.006
0.000 0.000 0.000 0.000 0.006 0.733
Atomic magnetic moment mx, my, mz = -0.000000 -0.000000 0.000000
Number of occupied Hubbard levels = 4.2981
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.8589 -19.8589 -9.2995 -9.2995 -8.5746 -8.5746 -2.0358 -2.0358
1.8814 1.8814 3.3024 3.3024 4.0722 4.0722 7.7749 8.3185
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2776
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4368 7.2838 7.5436
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0116 7.0117 8.5339 8.5347
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0116 7.0117 8.5340 8.5347
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4368 7.2840 7.2842
k =-0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
the Fermi energy is -1.1408 ev
! total energy = -26.41081395 Ry
estimated scf accuracy < 2.3E-14 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -26.41081395 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -102.94542908 Ry
hartree contribution = 53.69543719 Ry
xc contribution = -9.05437970 Ry
ewald contribution = 31.80422833 Ry
Hubbard energy = 0.08932932 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 13 iterations
negative rho (up, down): 1.850E-03 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.63004890 1.14664215 0.00000000
atom 2 type 2 force = 0.63004890 -1.14664215 0.00000000
Total force = 1.850270 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 1.850E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 324.71
0.00224103 -0.00171632 0.00000000 329.67 -252.48 0.00
-0.00171632 0.00451774 0.00000000 -252.48 664.58 0.00
0.00000000 0.00000000 -0.00013675 0.00 0.00 -20.12
Writing all to output data dir ./bn.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.12s CPU 0.15s WALL ( 1 calls)
electrons : 2.04s CPU 2.16s WALL ( 1 calls)
forces : 0.08s CPU 0.08s WALL ( 1 calls)
stress : 0.18s CPU 0.19s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 0.96s CPU 1.04s WALL ( 13 calls)
sum_band : 0.79s CPU 0.82s WALL ( 13 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 14 calls)
newd : 0.25s CPU 0.25s WALL ( 14 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 288 calls)
cegterg : 0.91s CPU 0.98s WALL ( 117 calls)
Called by *egterg:
cdiaghg : 0.10s CPU 0.11s WALL ( 514 calls)
h_psi : 0.75s CPU 0.82s WALL ( 523 calls)
s_psi : 0.02s CPU 0.02s WALL ( 568 calls)
g_psi : 0.00s CPU 0.00s WALL ( 397 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 523 calls)
vloc_psi : 0.70s CPU 0.76s WALL ( 523 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 523 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 523 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 730 calls)
fft : 0.04s CPU 0.06s WALL ( 294 calls)
ffts : 0.00s CPU 0.00s WALL ( 108 calls)
fftw : 0.60s CPU 0.66s WALL ( 23844 calls)
interpolate : 0.01s CPU 0.01s WALL ( 56 calls)
Parallel routines
Hubbard U routines
vhpsi : 0.02s CPU 0.02s WALL ( 523 calls)
force_hub : 0.03s CPU 0.03s WALL ( 1 calls)
0.00s GPU ( 1 calls)
stres_hub : 0.10s CPU 0.11s WALL ( 1 calls)
0.00s GPU ( 1 calls)
PWSCF : 2.54s CPU 2.71s WALL
This run was terminated on: 20: 2:30 6Jan2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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