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Program PHONON v.7.2 starts on 23Oct2023 at 12:41:18
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
22071 MiB available memory on the printing compute node when the environment starts
Reading input from ph.in
Reading xml data from directory:
./BAs.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 0 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 451 451 139 6423 6423 1067
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions in ./
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 representations.
Calculation of q = 0.0000000 0.0000000 0.0000000
--
bravais-lattice index = 2
lattice parameter (alat) = 9.1100 a.u.
unit-cell volume = 189.0145 (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-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 9.11000 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 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 336.3543 ( 6423 G-vectors) FFT grid: ( 30, 30, 30)
number of k points= 4
PseudoPot. # 1 for B read from file:
../../pseudo/B.pz-vbc.UPF
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for As read from file:
../../pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 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 : 0.13s CPU 0.15s WALL
Electric Fields Calculation
iter # 1 total cpu time : 1.0 secs av.it.: 6.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.440E-07
iter # 2 total cpu time : 1.4 secs av.it.: 11.2
thresh= 3.794E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.234E-09
iter # 3 total cpu time : 1.7 secs av.it.: 11.2
thresh= 4.727E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-10
iter # 4 total cpu time : 2.1 secs av.it.: 11.3
thresh= 1.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.824E-13
End of electric fields calculation
Dielectric constant in cartesian axis
( 20.354486854 -0.000000000 0.000000000 )
( -0.000000000 20.354486854 0.000000000 )
( 0.000000000 0.000000000 20.354486854 )
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
atom 1B Mean Z*: -1.91932
Ex ( -1.91932 -0.00000 -0.00000 )
Ey ( -0.00000 -1.91932 0.00000 )
Ez ( 0.00000 -0.00000 -1.91932 )
atom 2As Mean Z*: -1.62058
Ex ( -1.62058 -0.00000 0.00000 )
Ey ( -0.00000 -1.62058 -0.00000 )
Ez ( 0.00000 -0.00000 -1.62058 )
Effective charges Sum: Mean: -3.53991
-3.53991 -0.00000 0.00000
-0.00000 -3.53991 -0.00000
-0.00000 -0.00000 -3.53991
Effective charges (d Force / dE) in cartesian axis with asr applied:
atom 1B Mean Z*: -0.14937
E*x ( -0.14937 0.00000 -0.00000 )
E*y ( -0.00000 -0.14937 0.00000 )
E*z ( 0.00000 0.00000 -0.14937 )
atom 2As Mean Z*: 0.14937
E*x ( 0.14937 0.00000 0.00000 )
E*y ( 0.00000 0.14937 -0.00000 )
E*z ( 0.00000 -0.00000 0.14937 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 2.4 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.164E-08
iter # 2 total cpu time : 2.8 secs av.it.: 11.5
thresh= 2.483E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.418E-10
iter # 3 total cpu time : 3.2 secs av.it.: 11.7
thresh= 2.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-11
iter # 4 total cpu time : 3.6 secs av.it.: 11.1
thresh= 3.194E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.424E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 3.8 secs av.it.: 6.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.400E-08
iter # 2 total cpu time : 4.2 secs av.it.: 11.7
thresh= 2.720E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.620E-10
iter # 3 total cpu time : 4.6 secs av.it.: 11.5
thresh= 2.371E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.147E-11
iter # 4 total cpu time : 4.9 secs av.it.: 10.6
thresh= 3.387E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.126E-13
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
( 20.354486854 -0.000000000 0.000000000 )
( -0.000000000 20.354486854 0.000000000 )
( 0.000000000 0.000000000 20.354486854 )
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
atom 1B Mean Z*: -1.91932
Ex ( -1.91932 -0.00000 -0.00000 )
Ey ( -0.00000 -1.91932 0.00000 )
Ez ( 0.00000 -0.00000 -1.91932 )
atom 2As Mean Z*: -1.62058
Ex ( -1.62058 -0.00000 0.00000 )
Ey ( -0.00000 -1.62058 -0.00000 )
Ez ( 0.00000 -0.00000 -1.62058 )
Effective charges Sum: Mean: -3.53991
-3.53991 -0.00000 0.00000
-0.00000 -3.53991 -0.00000
-0.00000 -0.00000 -3.53991
Effective charges (d Force / dE) in cartesian axis with asr applied:
atom 1B Mean Z*: -0.14937
E*x ( -0.14937 0.00000 -0.00000 )
E*y ( -0.00000 -0.14937 0.00000 )
E*z ( 0.00000 0.00000 -0.14937 )
atom 2As Mean Z*: 0.14937
E*x ( 0.14937 0.00000 0.00000 )
E*y ( 0.00000 0.14937 -0.00000 )
E*z ( 0.00000 -0.00000 0.14937 )
Effective charges (d P / du) in cartesian axis
atom 1B
Px ( -1.92115 0.00000 -0.00000 )
Py ( -0.00000 -1.92115 -0.00000 )
Pz ( 0.00000 -0.00000 -1.92115 )
atom 2As
Px ( -1.62509 -0.00000 0.00000 )
Py ( -0.00000 -1.62509 0.00000 )
Pz ( -0.00000 0.00000 -1.62509 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.597658 [THz] = 19.935710 [cm-1]
freq ( 2) = 0.597658 [THz] = 19.935710 [cm-1]
freq ( 3) = 0.597658 [THz] = 19.935710 [cm-1]
freq ( 4) = 21.202326 [THz] = 707.233467 [cm-1]
freq ( 5) = 21.202326 [THz] = 707.233467 [cm-1]
freq ( 6) = 21.202326 [THz] = 707.233467 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1- 3) = 19.9 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4- 6) = 707.2 [cm-1] --> T_2 G_15 P_4 I+R
Calculation of q = 0.5000000 -0.5000000 0.5000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 451 451 163 6423 6423 1363
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 9.1100 a.u.
unit-cell volume = 189.0145 (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= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 9.110000 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.pz-vbc.UPF
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for As read from file:
../../pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
B 3.00 10.81000 B ( 1.00)
As 5.00 74.92200 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481
k( 4) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0000000
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
k( 6) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000
k( 7) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.4444444
k( 8) = ( 1.1666667 -0.5000000 1.1666667), wk = 0.0000000
k( 9) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.4444444
k( 10) = ( 0.8333333 -0.8333333 0.1666667), wk = 0.0000000
k( 11) = ( -0.6666667 0.0000000 0.6666667), wk = 0.4444444
k( 12) = ( -0.1666667 -0.5000000 1.1666667), wk = 0.0000000
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
Estimated max dynamical RAM per process > 4.14 MB
The potential is recalculated from file :
./_ph0/BAs.q_2/BAs.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 12.2
total cpu time spent up to now is 0.4 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-7.0116 8.0719 8.0719 8.0719
k = 0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302
k =-0.3333 0.3333-0.3333 ( 823 PWs) bands (ev):
-5.3803 1.4557 6.6205 6.6205
k = 0.1667-0.1667 0.1667 ( 818 PWs) bands (ev):
-6.5817 5.1764 7.4230 7.4230
k = 0.0000 0.6667 0.0000 ( 805 PWs) bands (ev):
-4.7908 2.2337 4.7267 4.7267
k = 0.5000 0.1667 0.5000 ( 807 PWs) bands (ev):
-4.5480 0.7425 4.1218 6.2163
k = 0.6667-0.0000 0.6667 ( 816 PWs) bands (ev):
-3.4029 0.3978 2.1237 5.1231
k = 1.1667-0.5000 1.1667 ( 812 PWs) bands (ev):
-5.4768 2.6971 5.5124 5.6432
k = 0.3333-0.3333-0.3333 ( 823 PWs) bands (ev):
-5.3803 1.4557 6.6205 6.6205
k = 0.8333-0.8333 0.1667 ( 802 PWs) bands (ev):
-3.5862 0.5404 3.1860 4.5294
k =-0.6667 0.0000 0.6667 ( 816 PWs) bands (ev):
-3.4029 0.3978 2.1237 5.1231
k =-0.1667-0.5000 1.1667 ( 804 PWs) bands (ev):
-3.3954 0.2157 2.7780 4.3143
highest occupied level (ev): 8.0719
--
bravais-lattice index = 2
lattice parameter (alat) = 9.1100 a.u.
unit-cell volume = 189.0145 (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-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 9.11000 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 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
7 Sym.Ops. (with q -> -q+G )
G cutoff = 336.3543 ( 6423 G-vectors) FFT grid: ( 30, 30, 30)
number of k points= 12
PseudoPot. # 1 for B read from file:
../../pseudo/B.pz-vbc.UPF
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for As read from file:
../../pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 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 : 5.24s CPU 5.37s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 5.5 secs av.it.: 7.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.741E-05
iter # 2 total cpu time : 5.7 secs av.it.: 10.0
thresh= 6.886E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.321E-05
iter # 3 total cpu time : 5.8 secs av.it.: 9.2
thresh= 9.655E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.440E-07
iter # 4 total cpu time : 6.0 secs av.it.: 9.3
thresh= 8.626E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.498E-09
iter # 5 total cpu time : 6.1 secs av.it.: 10.0
thresh= 3.870E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.408E-10
iter # 6 total cpu time : 6.3 secs av.it.: 10.2
thresh= 1.552E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.176E-12
iter # 7 total cpu time : 6.4 secs av.it.: 9.8
thresh= 1.782E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.722E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 6.6 secs av.it.: 7.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-04
iter # 2 total cpu time : 6.7 secs av.it.: 10.2
thresh= 1.059E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.602E-04
iter # 3 total cpu time : 6.9 secs av.it.: 9.2
thresh= 1.613E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-07
iter # 4 total cpu time : 7.0 secs av.it.: 9.8
thresh= 3.167E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.526E-10
iter # 5 total cpu time : 7.2 secs av.it.: 10.2
thresh= 1.878E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.059E-10
iter # 6 total cpu time : 7.3 secs av.it.: 9.2
thresh= 1.029E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.792E-12
iter # 7 total cpu time : 7.5 secs av.it.: 9.5
thresh= 3.129E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.724E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 7.7 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.407E-07
iter # 2 total cpu time : 8.0 secs av.it.: 10.9
thresh= 4.906E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.113E-09
iter # 3 total cpu time : 8.4 secs av.it.: 11.1
thresh= 7.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.411E-11
iter # 4 total cpu time : 8.7 secs av.it.: 10.7
thresh= 4.910E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.237E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 8.9 secs av.it.: 6.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.424E-07
iter # 2 total cpu time : 9.3 secs av.it.: 11.2
thresh= 4.923E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.765E-09
iter # 3 total cpu time : 9.6 secs av.it.: 11.2
thresh= 6.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.308E-11
iter # 4 total cpu time : 9.9 secs av.it.: 10.6
thresh= 5.751E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-12
iter # 5 total cpu time : 10.3 secs av.it.: 10.4
thresh= 1.244E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.192E-15
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) = 4.346403 [THz] = 144.980391 [cm-1]
freq ( 2) = 4.346403 [THz] = 144.980391 [cm-1]
freq ( 3) = 8.988092 [THz] = 299.810486 [cm-1]
freq ( 4) = 20.148588 [THz] = 672.084564 [cm-1]
freq ( 5) = 20.148588 [THz] = 672.084564 [cm-1]
freq ( 6) = 20.729440 [THz] = 691.459682 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1- 2) = 145.0 [cm-1] --> E L_3
freq ( 3- 3) = 299.8 [cm-1] --> A_1 L_1
freq ( 4- 5) = 672.1 [cm-1] --> E L_3
freq ( 6- 6) = 691.5 [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 451 451 151 6423 6423 1243
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 9.1100 a.u.
unit-cell volume = 189.0145 (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= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 9.110000 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.pz-vbc.UPF
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for As read from file:
../../pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
B 3.00 10.81000 B ( 1.00)
As 5.00 74.92200 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
k( 4) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.0000000
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.1481481
k( 6) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
k( 7) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.2962963
k( 8) = ( 0.6666667 -1.0000000 0.6666667), wk = 0.0000000
k( 9) = ( 0.0000000 0.0000000 0.6666667), wk = 0.2962963
k( 10) = ( 0.0000000 -1.0000000 0.6666667), wk = 0.0000000
k( 11) = ( 0.6666667 0.6666667 0.0000000), wk = 0.5925926
k( 12) = ( 0.6666667 -0.3333333 0.0000000), wk = 0.0000000
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
Estimated max dynamical RAM per process > 4.14 MB
The potential is recalculated from file :
./_ph0/BAs.q_3/BAs.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 12.0
total cpu time spent up to now is 0.8 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-7.0116 8.0719 8.0719 8.0719
k = 0.0000-1.0000 0.0000 ( 790 PWs) bands (ev):
-3.0689 -0.2352 4.1228 4.1228
k =-0.3333 0.3333-0.3333 ( 823 PWs) bands (ev):
-5.3803 1.4557 6.6205 6.6205
k =-0.3333-0.6667-0.3333 ( 810 PWs) bands (ev):
-4.1316 0.0355 4.5061 5.5756
k = 0.0000 0.6667 0.0000 ( 805 PWs) bands (ev):
-4.7908 2.2337 4.7267 4.7267
k = 0.0000-0.3333 0.0000 ( 813 PWs) bands (ev):
-6.4370 5.8278 6.4207 6.4207
k = 0.6667-0.0000 0.6667 ( 816 PWs) bands (ev):
-3.4029 0.3978 2.1237 5.1231
k = 0.6667-1.0000 0.6667 ( 813 PWs) bands (ev):
-5.8855 3.6091 4.8708 7.2260
k = 0.0000 0.0000 0.6667 ( 805 PWs) bands (ev):
-4.7908 2.2337 4.7267 4.7267
k = 0.0000-1.0000 0.6667 ( 798 PWs) bands (ev):
-2.9570 0.0884 3.0445 3.2331
k = 0.6667 0.6667 0.0000 ( 816 PWs) bands (ev):
-3.4029 0.3978 2.1237 5.1231
k = 0.6667-0.3333 0.0000 ( 799 PWs) bands (ev):
-4.3549 1.4482 3.3175 4.9511
highest occupied level (ev): 8.0719
--
bravais-lattice index = 2
lattice parameter (alat) = 9.1100 a.u.
unit-cell volume = 189.0145 (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-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 9.11000 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 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
9 Sym.Ops. (with q -> -q+G )
G cutoff = 336.3543 ( 6423 G-vectors) FFT grid: ( 30, 30, 30)
number of k points= 12
PseudoPot. # 1 for B read from file:
../../pseudo/B.pz-vbc.UPF
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for As read from file:
../../pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
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 : 10.46s CPU 10.69s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 10.8 secs av.it.: 6.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.824E-05
iter # 2 total cpu time : 11.0 secs av.it.: 9.2
thresh= 6.946E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.615E-05
iter # 3 total cpu time : 11.2 secs av.it.: 8.5
thresh= 8.726E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.113E-07
iter # 4 total cpu time : 11.5 secs av.it.: 9.3
thresh= 3.336E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.243E-10
iter # 5 total cpu time : 11.7 secs av.it.: 8.8
thresh= 1.801E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.181E-11
iter # 6 total cpu time : 11.9 secs av.it.: 9.2
thresh= 3.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 12.1 secs av.it.: 6.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.747E-05
iter # 2 total cpu time : 12.3 secs av.it.: 9.5
thresh= 4.180E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-05
iter # 3 total cpu time : 12.4 secs av.it.: 9.2
thresh= 3.481E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.438E-09
iter # 4 total cpu time : 12.6 secs av.it.: 9.3
thresh= 8.024E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.545E-11
iter # 5 total cpu time : 12.8 secs av.it.: 9.3
thresh= 8.090E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.643E-12
iter # 6 total cpu time : 12.9 secs av.it.: 9.0
thresh= 1.282E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.372E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 13.1 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.552E-07
iter # 2 total cpu time : 13.5 secs av.it.: 10.9
thresh= 8.690E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.291E-08
iter # 3 total cpu time : 13.8 secs av.it.: 10.6
thresh= 2.879E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.458E-11
iter # 4 total cpu time : 14.1 secs av.it.: 10.3
thresh= 6.677E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.932E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 14.4 secs av.it.: 6.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.044E-07
iter # 2 total cpu time : 14.7 secs av.it.: 10.7
thresh= 7.774E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.828E-08
iter # 3 total cpu time : 15.1 secs av.it.: 10.6
thresh= 2.613E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.238E-11
iter # 4 total cpu time : 15.4 secs av.it.: 10.4
thresh= 7.237E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.637E-12
iter # 5 total cpu time : 15.7 secs av.it.: 10.3
thresh= 1.279E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.633E-16
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) = 5.905817 [THz] = 196.996865 [cm-1]
freq ( 2) = 5.905817 [THz] = 196.996865 [cm-1]
freq ( 3) = 9.377795 [THz] = 312.809571 [cm-1]
freq ( 4) = 18.597813 [THz] = 620.356255 [cm-1]
freq ( 5) = 18.597813 [THz] = 620.356255 [cm-1]
freq ( 6) = 21.283528 [THz] = 709.942080 [cm-1]
**************************************************************************
init_run : 0.06s CPU 0.06s WALL ( 2 calls)
electrons : 0.70s CPU 0.72s WALL ( 2 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
potinit : 0.00s CPU 0.00s WALL ( 2 calls)
hinit0 : 0.05s CPU 0.05s WALL ( 2 calls)
Called by electrons:
c_bands : 0.70s CPU 0.72s WALL ( 2 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 504 calls)
init_us_2:cp : 0.04s CPU 0.05s WALL ( 504 calls)
cegterg : 0.61s CPU 0.61s WALL ( 24 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 315 calls)
h_psi : 11.42s CPU 11.62s WALL ( 6290 calls)
g_psi : 0.01s CPU 0.01s WALL ( 291 calls)
Called by h_psi:
h_psi:calbec : 0.09s CPU 0.09s WALL ( 6290 calls)
vloc_psi : 11.18s CPU 11.37s WALL ( 6290 calls)
add_vuspsi : 0.09s CPU 0.10s WALL ( 6290 calls)
General routines
calbec : 0.15s CPU 0.15s WALL ( 12797 calls)
fft : 0.07s CPU 0.08s WALL ( 306 calls)
ffts : 0.04s CPU 0.04s WALL ( 180 calls)
fftw : 11.67s CPU 11.87s WALL ( 54348 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
PHONON : 15.37s CPU 15.72s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.01s WALL ( 3 calls)
phq_init : 0.09s CPU 0.09s WALL ( 3 calls)
phq_init : 0.09s CPU 0.09s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 3 calls)
init_us_1 : 0.06s CPU 0.06s WALL ( 3 calls)
init_us_2 : 0.04s CPU 0.05s WALL ( 504 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.01s CPU 0.01s WALL ( 3 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 3 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 3 calls)
phqscf : 12.46s CPU 12.73s WALL ( 3 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 3 calls)
phqscf : 12.46s CPU 12.73s WALL ( 3 calls)
solve_linter : 12.42s CPU 12.68s WALL ( 10 calls)
sth_kernel : 12.65s CPU 12.88s WALL ( 56 calls)
h_prec : 0.01s CPU 0.01s WALL ( 324 calls)
apply_dpot_b : 0.83s CPU 0.85s WALL ( 408 calls)
ortho : 0.02s CPU 0.02s WALL ( 528 calls)
cgsolve : 11.32s CPU 11.52s WALL ( 528 calls)
incdrhoscf : 1.06s CPU 1.08s WALL ( 516 calls)
0.00s GPU ( 516 calls)
dv_of_drho : 0.07s CPU 0.08s WALL ( 98 calls)
mix_pot : 0.03s CPU 0.05s WALL ( 56 calls)
drhodv : 0.03s CPU 0.04s WALL ( 10 calls)
psymdvscf : 0.60s CPU 0.61s WALL ( 52 calls)
dvqpsi_us : 0.29s CPU 0.29s WALL ( 120 calls)
0.00s GPU ( 120 calls)
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 120 calls)
add_vuspsi : 0.09s CPU 0.10s WALL ( 6290 calls)
General routines
calbec : 0.15s CPU 0.15s WALL ( 12797 calls)
fft : 0.07s CPU 0.08s WALL ( 306 calls)
ffts : 0.04s CPU 0.04s WALL ( 180 calls)
fftw : 11.67s CPU 11.87s WALL ( 54348 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
write_rec : 0.01s CPU 0.03s WALL ( 66 calls)
Additional routines
ch_psi : 11.19s CPU 11.37s WALL ( 5951 calls)
last : 0.31s CPU 0.32s WALL ( 5951 calls)
Hesh : 0.03s CPU 0.03s WALL ( 5951 calls)
ch_psi_all_k : 0.26s CPU 0.27s WALL ( 5951 calls)
0.00s GPU ( 5951 calls)
ch_psi_calbe : 0.08s CPU 0.08s WALL ( 5951 calls)
0.00s GPU ( 5951 calls)
h_psi_bgrp : 11.44s CPU 11.63s WALL ( 6290 calls)
h_psi : 11.42s CPU 11.62s WALL ( 6290 calls)
h_psi:pot : 11.39s CPU 11.58s WALL ( 6290 calls)
h_psi:calbec : 0.09s CPU 0.09s WALL ( 6290 calls)
s_psi_bgrp : 0.04s CPU 0.04s WALL ( 12430 calls)
PHONON : 15.37s CPU 15.72s WALL
This run was terminated on: 12:41:34 23Oct2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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