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Program PHONON v.6.7GPU starts on 29Apr2021 at 9:59:13
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);
"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 1 processors
MPI processes distributed on 1 nodes
Reading input from ph.in
Reading xml data from directory:
./bn.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 85 2733 2733 531
Using Slab Decomposition
Check: negative core charge= -0.000052
Reading collected, re-writing distributed wavefunctions
Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
( 3 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.500000000 -0.500000000 0.500000000
3 0.000000000 -1.000000000 0.000000000
Saving dvscf to file. Distribute only q points, not irreducible represetations.
Calculation of q = 0.0000000 0.0000000 0.0000000
---
bravais-lattice index = 2
lattice parameter (alat) = 6.8327 a.u.
unit-cell volume = 79.7469 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 Ry
convergence threshold = 1.0E-17
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.83268 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 B 10.8110 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 N 14.0067 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 189.2094 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 3
PseudoPot. # 1 for B read from file:
../../pseudo/B-PBE.upf
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
Pseudo is Norm-conserving + core correction, Zval = 3.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1534 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for N read from file:
../../pseudo/N-PBE.upf
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1058 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Mode symmetry, T_d (-43m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
Alpha used in Ewald sum = 1.7000
PHONON : 0.48s CPU 0.50s WALL
Electric Fields Calculation
iter # 1 total cpu time : 0.6 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-07
iter # 2 total cpu time : 0.6 secs av.it.: 10.0
thresh= 3.195E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.378E-09
iter # 3 total cpu time : 0.7 secs av.it.: 9.4
thresh= 7.334E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.043E-10
iter # 4 total cpu time : 0.7 secs av.it.: 9.7
thresh= 2.011E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.363E-12
iter # 5 total cpu time : 0.8 secs av.it.: 10.1
thresh= 1.537E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.190E-15
iter # 6 total cpu time : 0.8 secs av.it.: 9.9
thresh= 7.204E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.056E-16
iter # 7 total cpu time : 0.8 secs av.it.: 9.2
thresh= 1.028E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.930E-18
End of electric fields calculation
Dielectric constant in cartesian axis
( 9.432444220 -0.000000000 0.000000000 )
( -0.000000000 9.432444220 -0.000000000 )
( 0.000000000 0.000000000 9.432444220 )
Effective charges (d Force / dE) in cartesian axis
atom 1 B
Ex ( 1.46413 0.00000 -0.00000 )
Ey ( 0.00000 1.46413 -0.00000 )
Ez ( -0.00000 -0.00000 1.46413 )
atom 2 N
Ex ( -5.30297 0.00000 -0.00000 )
Ey ( 0.00000 -5.30297 0.00000 )
Ez ( -0.00000 0.00000 -5.30297 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 0.9 secs av.it.: 7.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.126E-06
iter # 2 total cpu time : 1.0 secs av.it.: 10.6
thresh= 1.768E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-08
iter # 3 total cpu time : 1.0 secs av.it.: 10.6
thresh= 1.459E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-09
iter # 4 total cpu time : 1.1 secs av.it.: 10.1
thresh= 3.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.681E-12
iter # 5 total cpu time : 1.1 secs av.it.: 9.9
thresh= 2.585E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.974E-14
iter # 6 total cpu time : 1.2 secs av.it.: 10.3
thresh= 2.996E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.907E-16
iter # 7 total cpu time : 1.2 secs av.it.: 9.2
thresh= 1.977E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.136E-17
iter # 8 total cpu time : 1.3 secs av.it.: 9.9
thresh= 5.600E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.961E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 1.3 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.568E-08
iter # 2 total cpu time : 1.3 secs av.it.: 10.0
thresh= 2.751E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.320E-09
iter # 3 total cpu time : 1.4 secs av.it.: 9.6
thresh= 4.816E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.952E-11
iter # 4 total cpu time : 1.4 secs av.it.: 10.0
thresh= 8.338E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-12
iter # 5 total cpu time : 1.5 secs av.it.: 10.0
thresh= 1.425E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.505E-15
iter # 6 total cpu time : 1.5 secs av.it.: 10.0
thresh= 8.663E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.527E-17
iter # 7 total cpu time : 1.6 secs av.it.: 9.9
thresh= 5.027E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.178E-18
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 9.432444220 -0.000000000 0.000000000 )
( -0.000000000 9.432444220 -0.000000000 )
( 0.000000000 0.000000000 9.432444220 )
Effective charges (d Force / dE) in cartesian axis
atom 1 B
Ex ( 1.46413 0.00000 -0.00000 )
Ey ( 0.00000 1.46413 -0.00000 )
Ez ( -0.00000 -0.00000 1.46413 )
atom 2 N
Ex ( -5.30297 0.00000 -0.00000 )
Ey ( 0.00000 -5.30297 0.00000 )
Ez ( -0.00000 0.00000 -5.30297 )
Effective charges (d P / du) in cartesian axis
atom 1 B
Px ( 1.46413 -0.00000 0.00000 )
Py ( -0.00000 1.46413 -0.00000 )
Pz ( 0.00000 -0.00000 1.46413 )
atom 2 N
Px ( -5.30297 0.00000 0.00000 )
Py ( 0.00000 -5.30297 0.00000 )
Pz ( 0.00000 -0.00000 -5.30297 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.945690 [THz] = 31.544820 [cm-1]
freq ( 2) = 0.945690 [THz] = 31.544820 [cm-1]
freq ( 3) = 0.945690 [THz] = 31.544820 [cm-1]
freq ( 4) = 34.993549 [THz] = 1167.259166 [cm-1]
freq ( 5) = 34.993549 [THz] = 1167.259166 [cm-1]
freq ( 6) = 34.993549 [THz] = 1167.259166 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1- 3) = 31.5 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4- 6) = 1167.3 [cm-1] --> T_2 G_15 P_4 I+R
Calculation of q = 0.5000000 -0.5000000 0.5000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 97 2733 2733 645
Using Slab Decomposition
Title:
---
bravais-lattice index = 2
lattice parameter (alat) = 6.8327 a.u.
unit-cell volume = 79.7469 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.832682 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for B read from file:
../../pseudo/B-PBE.upf
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
Pseudo is Norm-conserving + core correction, Zval = 3.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1534 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for N read from file:
../../pseudo/N-PBE.upf
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1058 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
B 3.00 10.81100 B ( 1.00)
N 5.00 14.00670 N ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 N tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
k( 4) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000
k( 6) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 7) = ( -0.5000000 0.5000000 0.5000000), wk = 0.7500000
k( 8) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 1.90 MB
Check: negative core charge= -0.000052
The potential is recalculated from file :
./_ph0/bn.q_2/bn.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 9.5
total cpu time spent up to now is 0.1 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-8.7727 11.8177 11.8177 11.8177
k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532
k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532
k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev):
-8.7727 11.8177 11.8177 11.8177
k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853
k = 0.5000-1.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532
k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532
k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853
highest occupied level (ev): 11.8177
Writing output data file ./_ph0/bn.q_2/bn.save/
---
bravais-lattice index = 2
lattice parameter (alat) = 6.8327 a.u.
unit-cell volume = 79.7469 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 Ry
convergence threshold = 1.0E-17
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.83268 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 B 10.8110 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 N 14.0067 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
7 Sym.Ops. (with q -> -q+G )
G cutoff = 189.2094 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 8
PseudoPot. # 1 for B read from file:
../../pseudo/B-PBE.upf
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
Pseudo is Norm-conserving + core correction, Zval = 3.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1534 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for N read from file:
../../pseudo/N-PBE.upf
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1058 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Mode symmetry, C_3v (3m) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 2 modes - To be done
Representation 4 2 modes - To be done
Alpha used in Ewald sum = 1.7000
PHONON : 1.98s CPU 2.06s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 2.1 secs av.it.: 6.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.468E-04
iter # 2 total cpu time : 2.1 secs av.it.: 9.0
thresh= 1.211E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-04
iter # 3 total cpu time : 2.1 secs av.it.: 8.0
thresh= 1.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.949E-07
iter # 4 total cpu time : 2.1 secs av.it.: 8.8
thresh= 6.284E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.816E-09
iter # 5 total cpu time : 2.1 secs av.it.: 9.0
thresh= 6.940E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.135E-09
iter # 6 total cpu time : 2.2 secs av.it.: 8.5
thresh= 3.370E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.313E-11
iter # 7 total cpu time : 2.2 secs av.it.: 8.5
thresh= 3.623E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.593E-13
iter # 8 total cpu time : 2.2 secs av.it.: 8.5
thresh= 8.714E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-15
iter # 9 total cpu time : 2.2 secs av.it.: 9.2
thresh= 5.078E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.797E-16
iter # 10 total cpu time : 2.2 secs av.it.: 8.8
thresh= 1.949E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.079E-17
iter # 11 total cpu time : 2.2 secs av.it.: 9.2
thresh= 3.284E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 2.3 secs av.it.: 7.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.174E-03
iter # 2 total cpu time : 2.3 secs av.it.: 8.2
thresh= 3.426E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.886E-04
iter # 3 total cpu time : 2.3 secs av.it.: 8.2
thresh= 3.144E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.285E-06
iter # 4 total cpu time : 2.3 secs av.it.: 8.0
thresh= 1.512E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.901E-08
iter # 5 total cpu time : 2.3 secs av.it.: 8.2
thresh= 1.975E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.853E-09
iter # 6 total cpu time : 2.3 secs av.it.: 9.0
thresh= 6.966E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.265E-11
iter # 7 total cpu time : 2.4 secs av.it.: 8.5
thresh= 7.256E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.553E-13
iter # 8 total cpu time : 2.4 secs av.it.: 8.5
thresh= 9.248E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.728E-14
iter # 9 total cpu time : 2.4 secs av.it.: 9.2
thresh= 1.314E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.844E-15
iter # 10 total cpu time : 2.4 secs av.it.: 9.0
thresh= 6.960E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.189E-16
iter # 11 total cpu time : 2.4 secs av.it.: 9.0
thresh= 1.479E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-17
iter # 12 total cpu time : 2.5 secs av.it.: 8.8
thresh= 3.441E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.922E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 2.5 secs av.it.: 7.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.757E-06
iter # 2 total cpu time : 2.5 secs av.it.: 9.8
thresh= 3.124E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-07
iter # 3 total cpu time : 2.6 secs av.it.: 9.8
thresh= 3.209E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.356E-09
iter # 4 total cpu time : 2.6 secs av.it.: 9.8
thresh= 5.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.463E-12
iter # 5 total cpu time : 2.6 secs av.it.: 9.8
thresh= 3.076E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.497E-13
iter # 6 total cpu time : 2.7 secs av.it.: 9.6
thresh= 3.869E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.736E-15
iter # 7 total cpu time : 2.7 secs av.it.: 9.5
thresh= 4.166E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.219E-17
iter # 8 total cpu time : 2.7 secs av.it.: 9.5
thresh= 8.497E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.521E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 2.8 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.062E-07
iter # 2 total cpu time : 2.8 secs av.it.: 9.6
thresh= 6.373E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.313E-09
iter # 3 total cpu time : 2.8 secs av.it.: 9.5
thresh= 7.945E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.091E-10
iter # 4 total cpu time : 2.9 secs av.it.: 9.2
thresh= 2.023E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.032E-12
iter # 5 total cpu time : 2.9 secs av.it.: 9.4
thresh= 2.652E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-14
iter # 6 total cpu time : 3.0 secs av.it.: 9.5
thresh= 1.411E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.603E-17
iter # 7 total cpu time : 3.0 secs av.it.: 9.1
thresh= 9.799E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.719E-18
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 0.500000000 -0.500000000 0.500000000
2 -0.500000000 0.500000000 0.500000000
3 0.500000000 0.500000000 -0.500000000
4 -0.500000000 -0.500000000 -0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 -0.500000000 0.500000000 )
**************************************************************************
freq ( 1) = 9.554242 [THz] = 318.695207 [cm-1]
freq ( 2) = 9.554242 [THz] = 318.695207 [cm-1]
freq ( 3) = 27.444549 [THz] = 915.451601 [cm-1]
freq ( 4) = 30.824003 [THz] = 1028.178058 [cm-1]
freq ( 5) = 30.824003 [THz] = 1028.178058 [cm-1]
freq ( 6) = 36.085180 [THz] = 1203.672054 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1- 2) = 318.7 [cm-1] --> E L_3
freq ( 3- 3) = 915.5 [cm-1] --> A_1 L_1
freq ( 4- 5) = 1028.2 [cm-1] --> E L_3
freq ( 6- 6) = 1203.7 [cm-1] --> A_1 L_1
Calculation of q = 0.0000000 -1.0000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 109 2733 2733 725
Using Slab Decomposition
Title:
---
bravais-lattice index = 2
lattice parameter (alat) = 6.8327 a.u.
unit-cell volume = 79.7469 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.832682 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for B read from file:
../../pseudo/B-PBE.upf
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
Pseudo is Norm-conserving + core correction, Zval = 3.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1534 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for N read from file:
../../pseudo/N-PBE.upf
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1058 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
B 3.00 10.81100 B ( 1.00)
N 5.00 14.00670 N ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 N tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000
k( 4) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
k( 6) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.5000000
k( 8) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 1.91 MB
Check: negative core charge= -0.000052
The potential is recalculated from file :
./_ph0/bn.q_3/bn.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 9.5
total cpu time spent up to now is 0.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-8.7727 11.8177 11.8177 11.8177
k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853
k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532
k = 0.5000-1.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532
k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853
k = 0.0000-2.0000 0.0000 ( 331 PWs) bands (ev):
-8.7727 11.8177 11.8177 11.8177
k = 0.0000 0.0000-1.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853
k = 0.0000-1.0000-1.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853
highest occupied level (ev): 11.8177
Writing output data file ./_ph0/bn.q_3/bn.save/
---
bravais-lattice index = 2
lattice parameter (alat) = 6.8327 a.u.
unit-cell volume = 79.7469 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 Ry
convergence threshold = 1.0E-17
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.83268 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 B 10.8110 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 N 14.0067 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
9 Sym.Ops. (with q -> -q+G )
G cutoff = 189.2094 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 8
PseudoPot. # 1 for B read from file:
../../pseudo/B-PBE.upf
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
Pseudo is Norm-conserving + core correction, Zval = 3.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1534 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for N read from file:
../../pseudo/N-PBE.upf
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1058 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Mode symmetry, D_2d (-42m) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 2 modes - To be done
Representation 4 2 modes - To be done
Alpha used in Ewald sum = 1.7000
PHONON : 3.30s CPU 3.46s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 3.5 secs av.it.: 7.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.355E-04
iter # 2 total cpu time : 3.5 secs av.it.: 8.0
thresh= 2.521E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.499E-04
iter # 3 total cpu time : 3.5 secs av.it.: 7.8
thresh= 1.871E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.030E-08
iter # 4 total cpu time : 3.5 secs av.it.: 8.2
thresh= 2.456E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.595E-09
iter # 5 total cpu time : 3.5 secs av.it.: 8.5
thresh= 5.996E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-11
iter # 6 total cpu time : 3.6 secs av.it.: 8.2
thresh= 3.586E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.698E-13
iter # 7 total cpu time : 3.6 secs av.it.: 8.2
thresh= 7.548E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.717E-15
iter # 8 total cpu time : 3.6 secs av.it.: 8.0
thresh= 4.144E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.489E-16
iter # 9 total cpu time : 3.6 secs av.it.: 8.2
thresh= 1.220E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.613E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 3.6 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-05
iter # 2 total cpu time : 3.6 secs av.it.: 8.0
thresh= 7.233E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.030E-05
iter # 3 total cpu time : 3.7 secs av.it.: 7.5
thresh= 5.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.073E-07
iter # 4 total cpu time : 3.7 secs av.it.: 7.5
thresh= 6.382E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.427E-10
iter # 5 total cpu time : 3.7 secs av.it.: 7.8
thresh= 2.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.117E-12
iter # 6 total cpu time : 3.7 secs av.it.: 8.0
thresh= 2.473E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-13
iter # 7 total cpu time : 3.7 secs av.it.: 8.2
thresh= 4.007E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-15
iter # 8 total cpu time : 3.7 secs av.it.: 7.8
thresh= 3.768E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.489E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 3.8 secs av.it.: 7.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.839E-05
iter # 2 total cpu time : 3.8 secs av.it.: 9.4
thresh= 4.288E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.552E-07
iter # 3 total cpu time : 3.9 secs av.it.: 9.5
thresh= 7.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.980E-09
iter # 4 total cpu time : 3.9 secs av.it.: 9.2
thresh= 6.309E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.496E-12
iter # 5 total cpu time : 3.9 secs av.it.: 9.8
thresh= 2.915E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.452E-13
iter # 6 total cpu time : 4.0 secs av.it.: 9.2
thresh= 3.811E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.487E-15
iter # 7 total cpu time : 4.0 secs av.it.: 9.5
thresh= 4.987E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-17
iter # 8 total cpu time : 4.0 secs av.it.: 9.1
thresh= 5.123E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.448E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 4.1 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.371E-06
iter # 2 total cpu time : 4.1 secs av.it.: 9.5
thresh= 1.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.604E-08
iter # 3 total cpu time : 4.1 secs av.it.: 9.8
thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.255E-10
iter # 4 total cpu time : 4.2 secs av.it.: 9.8
thresh= 2.501E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-12
iter # 5 total cpu time : 4.2 secs av.it.: 9.8
thresh= 1.368E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.259E-14
iter # 6 total cpu time : 4.3 secs av.it.: 9.8
thresh= 1.503E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.450E-16
iter # 7 total cpu time : 4.3 secs av.it.: 9.4
thresh= 1.565E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.203E-18
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.000000000 -1.000000000 0.000000000
2 0.000000000 0.000000000 -1.000000000
3 -1.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 17.849153 [THz] = 595.383651 [cm-1]
freq ( 2) = 17.849153 [THz] = 595.383651 [cm-1]
freq ( 3) = 26.432596 [THz] = 881.696497 [cm-1]
freq ( 4) = 27.224797 [THz] = 908.121487 [cm-1]
freq ( 5) = 27.224797 [THz] = 908.121487 [cm-1]
freq ( 6) = 36.485604 [THz] = 1217.028756 [cm-1]
**************************************************************************
Mode symmetry, D_2d (-42m) point group:
freq ( 1- 2) = 595.4 [cm-1] --> E X_5 W_3
freq ( 3- 3) = 881.7 [cm-1] --> A_1 X_1 W_1
freq ( 4- 5) = 908.1 [cm-1] --> E X_5 W_3
freq ( 6- 6) = 1217.0 [cm-1] --> B_2 X_3 W_2
init_run : 0.15s CPU 0.15s WALL ( 2 calls)
electrons : 0.07s CPU 0.08s WALL ( 2 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
potinit : 0.01s CPU 0.01s WALL ( 2 calls)
hinit0 : 0.14s CPU 0.14s WALL ( 2 calls)
Called by electrons:
c_bands : 0.07s CPU 0.08s WALL ( 2 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 431 calls)
cegterg : 0.06s CPU 0.06s WALL ( 16 calls)
Called by *egterg:
cdiaghg : 0.00s CPU 0.00s WALL ( 168 calls)
h_psi : 1.46s CPU 1.58s WALL ( 6714 calls)
g_psi : 0.00s CPU 0.00s WALL ( 152 calls)
Called by h_psi:
h_psi:calbec : 0.17s CPU 0.19s WALL ( 6714 calls)
vloc_psi : 1.11s CPU 1.21s WALL ( 6714 calls)
add_vuspsi : 0.15s CPU 0.16s WALL ( 6714 calls)
General routines
calbec : 0.33s CPU 0.36s WALL ( 13627 calls)
fft : 0.06s CPU 0.06s WALL ( 2490 calls)
ffts : 0.00s CPU 0.00s WALL ( 144 calls)
fftw : 1.04s CPU 1.12s WALL ( 57374 calls)
davcio : 0.04s CPU 0.05s WALL ( 3379 calls)
Parallel routines
PHONON : 4.06s CPU 4.30s WALL
INITIALIZATION:
phq_setup : 0.03s CPU 0.03s WALL ( 3 calls)
phq_init : 1.02s CPU 1.02s WALL ( 3 calls)
phq_init : 1.02s CPU 1.02s WALL ( 3 calls)
set_drhoc : 0.73s CPU 0.73s WALL ( 9 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 3 calls)
init_us_1 : 0.04s CPU 0.04s WALL ( 3 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.53s CPU 0.53s WALL ( 3 calls)
phqscf : 2.30s CPU 2.50s WALL ( 3 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 3 calls)
phqscf : 2.30s CPU 2.50s WALL ( 3 calls)
solve_linter : 2.28s CPU 2.48s WALL ( 10 calls)
drhodv : 0.01s CPU 0.02s WALL ( 10 calls)
dynmat0 : 0.53s CPU 0.53s WALL ( 3 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 3 calls)
d2ionq : 0.01s CPU 0.01s WALL ( 3 calls)
dynmatcc : 0.50s CPU 0.50s WALL ( 3 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 3 calls)
phqscf : 2.30s CPU 2.50s WALL ( 3 calls)
solve_linter : 2.28s CPU 2.48s WALL ( 10 calls)
solve_linter : 2.28s CPU 2.48s WALL ( 10 calls)
dvqpsi_us : 0.04s CPU 0.04s WALL ( 84 calls)
ortho : 0.01s CPU 0.01s WALL ( 607 calls)
cgsolve : 1.82s CPU 1.97s WALL ( 607 calls)
incdrhoscf : 0.12s CPU 0.13s WALL ( 598 calls)
vpsifft : 0.10s CPU 0.11s WALL ( 469 calls)
dv_of_drho : 0.11s CPU 0.11s WALL ( 166 calls)
mix_pot : 0.05s CPU 0.07s WALL ( 92 calls)
psymdvscf : 0.25s CPU 0.27s WALL ( 85 calls)
dvqpsi_us : 0.04s CPU 0.04s WALL ( 84 calls)
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 84 calls)
cgsolve : 1.82s CPU 1.97s WALL ( 607 calls)
ch_psi : 1.72s CPU 1.86s WALL ( 6530 calls)
ch_psi : 1.72s CPU 1.86s WALL ( 6530 calls)
h_psi : 1.46s CPU 1.58s WALL ( 6714 calls)
last : 0.27s CPU 0.29s WALL ( 6530 calls)
h_psi : 1.46s CPU 1.58s WALL ( 6714 calls)
add_vuspsi : 0.15s CPU 0.16s WALL ( 6714 calls)
incdrhoscf : 0.12s CPU 0.13s WALL ( 598 calls)
General routines
calbec : 0.33s CPU 0.36s WALL ( 13627 calls)
fft : 0.06s CPU 0.06s WALL ( 2490 calls)
ffts : 0.00s CPU 0.00s WALL ( 144 calls)
fftw : 1.04s CPU 1.12s WALL ( 57374 calls)
davcio : 0.04s CPU 0.05s WALL ( 3379 calls)
write_rec : 0.02s CPU 0.02s WALL ( 102 calls)
PHONON : 4.06s CPU 4.30s WALL
This run was terminated on: 9:59:18 29Apr2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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