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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:39:52
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);
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/home/pietro/espresso-svn/tempdir/alas.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 20 610 610 114
Max 61 61 22 613 613 115
Sum 241 241 85 2445 2445 459
Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
( 8q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.250000000 0.250000000 -0.250000000
3 0.500000000 -0.500000000 0.500000000
4 0.000000000 0.500000000 0.000000000
5 0.750000000 -0.250000000 0.750000000
6 0.500000000 0.000000000 0.500000000
7 0.000000000 -1.000000000 0.000000000
8 -0.500000000 -1.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 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 = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 2
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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 -T_2 G_15 P_4 To be done
Representation 2 3 modes -T_2 G_15 P_4 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 0.17s CPU 0.18s WALL
Electric Fields Calculation
iter # 1 total cpu time : 0.2 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06
iter # 2 total cpu time : 0.3 secs av.it.: 9.3
thresh= 1.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08
iter # 3 total cpu time : 0.3 secs av.it.: 9.3
thresh= 2.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.400E-10
iter # 4 total cpu time : 0.4 secs av.it.: 9.7
thresh= 2.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-12
iter # 5 total cpu time : 0.4 secs av.it.: 9.0
thresh= 1.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.546E-14
End of electric fields calculation
Dielectric constant in cartesian axis
( 13.742216934 0.000000000 -0.000000000 )
( 0.000000000 13.742216934 0.000000000 )
( -0.000000000 0.000000000 13.742216934 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Al
Ex ( 1.88292 0.00000 -0.00000 )
Ey ( 0.00000 1.88292 0.00000 )
Ez ( -0.00000 0.00000 1.88292 )
atom 2 As
Ex ( -3.23353 0.00000 -0.00000 )
Ey ( 0.00000 -3.23353 -0.00000 )
Ez ( -0.00000 0.00000 -3.23353 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 0.4 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.662E-07
iter # 2 total cpu time : 0.5 secs av.it.: 9.7
thresh= 6.828E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.273E-08
iter # 3 total cpu time : 0.5 secs av.it.: 9.7
thresh= 1.508E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.795E-11
iter # 4 total cpu time : 0.6 secs av.it.: 9.5
thresh= 6.161E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.188E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 0.6 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.909E-08
iter # 2 total cpu time : 0.7 secs av.it.: 9.8
thresh= 1.706E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.250E-10
iter # 3 total cpu time : 0.7 secs av.it.: 9.5
thresh= 1.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.007E-11
iter # 4 total cpu time : 0.8 secs av.it.: 9.5
thresh= 5.484E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-12
iter # 5 total cpu time : 0.8 secs av.it.: 9.5
thresh= 1.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.611E-16
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
( 13.742216934 0.000000000 -0.000000000 )
( 0.000000000 13.742216934 0.000000000 )
( -0.000000000 0.000000000 13.742216934 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Al
Ex ( 1.88292 0.00000 -0.00000 )
Ey ( 0.00000 1.88292 0.00000 )
Ez ( -0.00000 0.00000 1.88292 )
atom 2 As
Ex ( -3.23353 0.00000 -0.00000 )
Ey ( 0.00000 -3.23353 -0.00000 )
Ez ( -0.00000 0.00000 -3.23353 )
Effective charges (d P / du) in cartesian axis
atom 1 Al
Px ( 1.88305 0.00000 0.00000 )
Py ( 0.00000 1.88305 0.00000 )
Pz ( -0.00000 0.00000 1.88305 )
atom 2 As
Px ( -3.23795 0.00000 0.00000 )
Py ( 0.00000 -3.23795 0.00000 )
Pz ( 0.00000 0.00000 -3.23795 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.203400 [THz] = 6.784701 [cm-1]
freq ( 2) = 0.203400 [THz] = 6.784701 [cm-1]
freq ( 3) = 0.203400 [THz] = 6.784701 [cm-1]
freq ( 4) = 11.258423 [THz] = 375.540554 [cm-1]
freq ( 5) = 11.258423 [THz] = 375.540554 [cm-1]
freq ( 6) = 11.258423 [THz] = 375.540554 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 3) = 6.8 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R
Calculation of q = -0.2500000 0.2500000 -0.2500000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 21 610 610 132
Max 61 61 22 613 613 135
Sum 241 241 85 2445 2445 531
Title:
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (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 = 16.0000 Ry
charge density cutoff = 64.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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 Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 20
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000
k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000
k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000
k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000
k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000
k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000
k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000
k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000
k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000
k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000
k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.26Mb
Estimated total allocated dynamical RAM > 1.04Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.0
total cpu time spent up to now is 0.1 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.0000 0.5000 0.0000 ( 311 PWs) bands (ev):
-6.1428 1.9398 3.7849 3.7849
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.0000 0.5000 0.5000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.5000 0.5000-0.5000 ( 302 PWs) bands (ev):
-5.4215 -0.6402 4.3485 4.3485
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.5000 0.0000-0.5000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-6.9794 5.1763 5.1763 5.1763
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-1.0000 0.0000 0.0000 ( 302 PWs) bands (ev):
-4.8213 -0.4470 2.9275 2.9275
k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-1.0000 0.5000-0.5000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.5000 0.0000-1.0000 ( 308 PWs) bands (ev):
-4.7849 -0.0517 1.7951 2.1911
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.0000 0.0000 0.5000 ( 311 PWs) bands (ev):
-6.1428 1.9398 3.7849 3.7849
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.5000 0.5000 0.5000 ( 302 PWs) bands (ev):
-5.4215 -0.6402 4.3485 4.3485
highest occupied level (ev): 4.6972
Writing output data file alas.save
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( -0.2500000 0.2500000 -0.2500000 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 20
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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 -A_1 L_1 To be done
Representation 2 1 modes -A_1 L_1 To be done
Representation 3 2 modes -E L_3 To be done
Representation 4 2 modes -E L_3 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 0.96s CPU 1.05s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 1.1 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-03
iter # 2 total cpu time : 1.1 secs av.it.: 7.6
thresh= 5.553E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-02
iter # 3 total cpu time : 1.1 secs av.it.: 6.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-06
iter # 4 total cpu time : 1.2 secs av.it.: 7.2
thresh= 2.512E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.376E-07
iter # 5 total cpu time : 1.2 secs av.it.: 7.6
thresh= 3.709E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.948E-09
iter # 6 total cpu time : 1.2 secs av.it.: 7.0
thresh= 7.034E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.939E-10
iter # 7 total cpu time : 1.3 secs av.it.: 7.1
thresh= 2.222E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.638E-11
iter # 8 total cpu time : 1.3 secs av.it.: 7.2
thresh= 6.032E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 1.3 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.515E-04
iter # 2 total cpu time : 1.4 secs av.it.: 7.6
thresh= 2.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.930E-03
iter # 3 total cpu time : 1.4 secs av.it.: 6.2
thresh= 7.701E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.181E-07
iter # 4 total cpu time : 1.4 secs av.it.: 8.2
thresh= 4.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.904E-09
iter # 5 total cpu time : 1.5 secs av.it.: 8.1
thresh= 8.890E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-09
iter # 6 total cpu time : 1.5 secs av.it.: 7.0
thresh= 3.953E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.239E-10
iter # 7 total cpu time : 1.5 secs av.it.: 7.4
thresh= 2.059E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.793E-11
iter # 8 total cpu time : 1.6 secs av.it.: 7.5
thresh= 4.234E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.593E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 1.6 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E-06
iter # 2 total cpu time : 1.7 secs av.it.: 9.2
thresh= 1.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.090E-08
iter # 3 total cpu time : 1.8 secs av.it.: 9.2
thresh= 3.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.893E-11
iter # 4 total cpu time : 1.9 secs av.it.: 9.2
thresh= 9.430E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.655E-12
iter # 5 total cpu time : 1.9 secs av.it.: 9.1
thresh= 1.286E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.858E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 2.0 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-07
iter # 2 total cpu time : 2.1 secs av.it.: 9.3
thresh= 3.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.523E-09
iter # 3 total cpu time : 2.1 secs av.it.: 9.2
thresh= 6.725E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.324E-10
iter # 4 total cpu time : 2.2 secs av.it.: 9.1
thresh= 1.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.948E-12
iter # 5 total cpu time : 2.3 secs av.it.: 8.8
thresh= 2.636E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 -0.250000000 0.250000000 -0.250000000
2 0.250000000 -0.250000000 -0.250000000
3 -0.250000000 -0.250000000 0.250000000
4 0.250000000 0.250000000 0.250000000
In addition there is the -q list:
1 0.250000000 -0.250000000 0.250000000
2 -0.250000000 0.250000000 0.250000000
3 0.250000000 0.250000000 -0.250000000
4 -0.250000000 -0.250000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( -0.250000000 0.250000000 -0.250000000 )
**************************************************************************
freq ( 1) = 1.766787 [THz] = 58.933668 [cm-1]
freq ( 2) = 1.766787 [THz] = 58.933668 [cm-1]
freq ( 3) = 4.536920 [THz] = 151.335374 [cm-1]
freq ( 4) = 11.004549 [THz] = 367.072244 [cm-1]
freq ( 5) = 11.004549 [THz] = 367.072244 [cm-1]
freq ( 6) = 12.135848 [THz] = 404.808319 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 58.9 [cm-1] --> E L_3
freq ( 3 - 3) = 151.3 [cm-1] --> A_1 L_1
freq ( 4 - 5) = 367.1 [cm-1] --> E L_3
freq ( 6 - 6) = 404.8 [cm-1] --> A_1 L_1
Calculation of q = 0.5000000 -0.5000000 0.5000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 21 610 610 133
Max 61 61 22 613 613 136
Sum 241 241 85 2445 2445 537
Title:
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (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 = 16.0000 Ry
charge density cutoff = 64.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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 Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000
k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000
k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000
k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000
k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.26Mb
Estimated total allocated dynamical RAM > 1.04Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 0.3 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
highest occupied level (ev): 4.6972
Writing output data file alas.save
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 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 = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 10
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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 -A_1 L_1 To be done
Representation 2 1 modes -A_1 L_1 To be done
Representation 3 2 modes -E L_3 To be done
Representation 4 2 modes -E L_3 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 2.19s CPU 2.43s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 2.5 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.570E-04
iter # 2 total cpu time : 2.5 secs av.it.: 8.2
thresh= 1.889E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-03
iter # 3 total cpu time : 2.5 secs av.it.: 7.4
thresh= 3.197E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.286E-08
iter # 4 total cpu time : 2.5 secs av.it.: 8.0
thresh= 2.299E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.079E-09
iter # 5 total cpu time : 2.5 secs av.it.: 7.6
thresh= 8.988E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.265E-11
iter # 6 total cpu time : 2.6 secs av.it.: 8.4
thresh= 6.530E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-12
iter # 7 total cpu time : 2.6 secs av.it.: 8.0
thresh= 2.129E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.055E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 2.6 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.800E-05
iter # 2 total cpu time : 2.6 secs av.it.: 8.2
thresh= 7.616E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.452E-04
iter # 3 total cpu time : 2.6 secs av.it.: 7.4
thresh= 1.205E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.721E-07
iter # 4 total cpu time : 2.7 secs av.it.: 7.6
thresh= 8.198E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.052E-09
iter # 5 total cpu time : 2.7 secs av.it.: 8.0
thresh= 6.366E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.193E-11
iter # 6 total cpu time : 2.7 secs av.it.: 8.4
thresh= 8.481E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.227E-12
iter # 7 total cpu time : 2.7 secs av.it.: 8.2
thresh= 1.108E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.341E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 2.8 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.540E-06
iter # 2 total cpu time : 2.8 secs av.it.: 9.2
thresh= 1.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-07
iter # 3 total cpu time : 2.9 secs av.it.: 9.0
thresh= 3.612E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.939E-11
iter # 4 total cpu time : 2.9 secs av.it.: 9.2
thresh= 9.455E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.137E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 2.9 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.480E-07
iter # 2 total cpu time : 3.0 secs av.it.: 9.0
thresh= 3.847E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.832E-09
iter # 3 total cpu time : 3.0 secs av.it.: 9.0
thresh= 9.398E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-10
iter # 4 total cpu time : 3.0 secs av.it.: 9.1
thresh= 1.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.515E-12
iter # 5 total cpu time : 3.1 secs av.it.: 8.3
thresh= 2.741E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.687E-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) = 2.020830 [THz] = 67.407645 [cm-1]
freq ( 2) = 2.020830 [THz] = 67.407645 [cm-1]
freq ( 3) = 6.497014 [THz] = 216.717068 [cm-1]
freq ( 4) = 10.940543 [THz] = 364.937222 [cm-1]
freq ( 5) = 10.940543 [THz] = 364.937222 [cm-1]
freq ( 6) = 11.550530 [THz] = 385.284195 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 67.4 [cm-1] --> E L_3
freq ( 3 - 3) = 216.7 [cm-1] --> A_1 L_1
freq ( 4 - 5) = 364.9 [cm-1] --> E L_3
freq ( 6 - 6) = 385.3 [cm-1] --> A_1 L_1
Calculation of q = 0.0000000 0.5000000 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 21 610 610 132
Max 61 61 22 613 613 135
Sum 241 241 85 2445 2445 531
Title:
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (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 = 16.0000 Ry
charge density cutoff = 64.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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 Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 24
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000
k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000
k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000
k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000
k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000
k( 13) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000
k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000
k( 16) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000
k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000
k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000
k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000
k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.26Mb
Estimated total allocated dynamical RAM > 1.04Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.7
total cpu time spent up to now is 0.5 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 1.2500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.7500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 1.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
highest occupied level (ev): 4.6972
Writing output data file alas.save
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.5000000 0.0000000 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 24
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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_2v (mm2) point group:
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A_1 D_1 S_1 To be done
Representation 2 1 modes -A_1 D_1 S_1 To be done
Representation 3 1 modes -B_1 D_3 S_3 To be done
Representation 4 1 modes -B_1 D_3 S_3 To be done
Representation 5 1 modes -B_2 D_4 S_4 To be done
Representation 6 1 modes -B_2 D_4 S_4 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 2.96s CPU 3.33s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 3.4 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-03
iter # 2 total cpu time : 3.4 secs av.it.: 8.0
thresh= 4.381E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.598E-02
iter # 3 total cpu time : 3.4 secs av.it.: 7.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.119E-06
iter # 4 total cpu time : 3.5 secs av.it.: 8.2
thresh= 1.456E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-08
iter # 5 total cpu time : 3.5 secs av.it.: 8.7
thresh= 1.604E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
iter # 6 total cpu time : 3.6 secs av.it.: 8.2
thresh= 1.059E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.830E-10
iter # 7 total cpu time : 3.6 secs av.it.: 6.9
thresh= 1.682E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-11
iter # 8 total cpu time : 3.6 secs av.it.: 7.3
thresh= 4.831E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.806E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 3.7 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.752E-04
iter # 2 total cpu time : 3.7 secs av.it.: 8.0
thresh= 1.937E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.909E-03
iter # 3 total cpu time : 3.8 secs av.it.: 6.7
thresh= 5.394E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.687E-07
iter # 4 total cpu time : 3.8 secs av.it.: 7.8
thresh= 7.541E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.720E-09
iter # 5 total cpu time : 3.8 secs av.it.: 8.8
thresh= 7.563E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.460E-11
iter # 6 total cpu time : 3.9 secs av.it.: 8.3
thresh= 8.637E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.252E-10
iter # 7 total cpu time : 3.9 secs av.it.: 7.1
thresh= 1.501E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-11
iter # 8 total cpu time : 4.0 secs av.it.: 7.3
thresh= 3.909E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.123E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 4.0 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.767E-06
iter # 2 total cpu time : 4.0 secs av.it.: 8.4
thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-06
iter # 3 total cpu time : 4.1 secs av.it.: 8.2
thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.849E-10
iter # 4 total cpu time : 4.1 secs av.it.: 8.0
thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-11
iter # 5 total cpu time : 4.2 secs av.it.: 8.1
thresh= 3.906E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.623E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 4.2 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06
iter # 2 total cpu time : 4.2 secs av.it.: 8.4
thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-07
iter # 3 total cpu time : 4.3 secs av.it.: 8.3
thresh= 3.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.616E-10
iter # 4 total cpu time : 4.3 secs av.it.: 7.9
thresh= 2.572E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.109E-11
iter # 5 total cpu time : 4.3 secs av.it.: 7.8
thresh= 4.593E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.806E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 4.4 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06
iter # 2 total cpu time : 4.4 secs av.it.: 8.4
thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07
iter # 3 total cpu time : 4.5 secs av.it.: 8.2
thresh= 3.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.596E-10
iter # 4 total cpu time : 4.5 secs av.it.: 7.8
thresh= 2.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.112E-11
iter # 5 total cpu time : 4.5 secs av.it.: 7.9
thresh= 4.596E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.802E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 4.6 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.767E-06
iter # 2 total cpu time : 4.6 secs av.it.: 8.3
thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-06
iter # 3 total cpu time : 4.7 secs av.it.: 8.1
thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.845E-10
iter # 4 total cpu time : 4.7 secs av.it.: 8.0
thresh= 1.961E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-11
iter # 5 total cpu time : 4.7 secs av.it.: 8.2
thresh= 3.916E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.704E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.500000000 0.000000000
2 -0.500000000 0.000000000 0.000000000
3 0.000000000 -0.500000000 0.000000000
4 0.000000000 0.000000000 0.500000000
5 0.000000000 0.000000000 -0.500000000
6 0.500000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.500000000 0.000000000 )
**************************************************************************
freq ( 1) = 2.425084 [THz] = 80.892094 [cm-1]
freq ( 2) = 2.425084 [THz] = 80.892094 [cm-1]
freq ( 3) = 4.609253 [THz] = 153.748140 [cm-1]
freq ( 4) = 10.666409 [THz] = 355.793119 [cm-1]
freq ( 5) = 10.666409 [THz] = 355.793119 [cm-1]
freq ( 6) = 12.370622 [THz] = 412.639536 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 80.9 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1
freq ( 4 - 4) = 355.8 [cm-1] --> B_1 D_3 S_3
freq ( 5 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4
freq ( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1
Calculation of q = 0.7500000 -0.2500000 0.7500000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 24 610 610 161
Max 61 61 25 613 613 162
Sum 241 241 97 2445 2445 645
Title:
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (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 = 16.0000 Ry
charge density cutoff = 64.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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 Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000
k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000
k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000
k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000
k( 18) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
k( 19) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000
k( 20) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000
k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000
k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
k( 24) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000
k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000
k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000
k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000
k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000
k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000
k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000
k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.26Mb
Estimated total allocated dynamical RAM > 1.04Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.0
total cpu time spent up to now is 0.8 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev):
-4.8213 -0.4470 2.9275 2.9275
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev):
-4.7849 -0.0517 1.7951 2.1911
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.5000-0.5000 1.0000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev):
-5.4215 -0.6402 4.3485 4.3485
k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev):
-4.7849 -0.0517 1.7951 2.1911
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev):
-6.1428 1.9398 3.7849 3.7849
k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.5000 0.0000 0.0000 ( 311 PWs) bands (ev):
-6.1428 1.9398 3.7849 3.7849
k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.5000-0.5000 1.5000 ( 302 PWs) bands (ev):
-5.4215 -0.6402 4.3485 4.3485
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.5000-1.0000 1.0000 ( 311 PWs) bands (ev):
-6.1428 1.9398 3.7849 3.7849
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.0000-0.5000 1.0000 ( 308 PWs) bands (ev):
-4.7849 -0.0517 1.7951 2.1911
k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev):
-5.4215 -0.6402 4.3485 4.3485
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev):
-6.1428 1.9398 3.7849 3.7849
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev):
-4.8213 -0.4470 2.9275 2.9275
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev):
-5.5284 0.5006 2.1486 4.2665
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev):
-6.9794 5.1763 5.1763 5.1763
highest occupied level (ev): 4.6972
Writing output data file alas.save
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.7500000 -0.2500000 0.7500000 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 40
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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_s (m) 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 = 0.7000
PHONON : 4.55s CPU 5.09s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 5.2 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-04
iter # 2 total cpu time : 5.2 secs av.it.: 8.7
thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.313E-04
iter # 3 total cpu time : 5.3 secs av.it.: 7.8
thresh= 1.521E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-06
iter # 4 total cpu time : 5.4 secs av.it.: 8.5
thresh= 1.016E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.536E-09
iter # 5 total cpu time : 5.4 secs av.it.: 8.7
thresh= 8.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.054E-10
iter # 6 total cpu time : 5.5 secs av.it.: 8.6
thresh= 2.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.925E-12
iter # 7 total cpu time : 5.6 secs av.it.: 8.4
thresh= 3.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.217E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 5.6 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05
iter # 2 total cpu time : 5.7 secs av.it.: 8.8
thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.416E-05
iter # 3 total cpu time : 5.7 secs av.it.: 7.8
thresh= 8.010E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.655E-07
iter # 4 total cpu time : 5.8 secs av.it.: 8.2
thresh= 5.152E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.885E-09
iter # 5 total cpu time : 5.9 secs av.it.: 8.5
thresh= 6.233E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.753E-10
iter # 6 total cpu time : 6.0 secs av.it.: 8.7
thresh= 1.659E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-11
iter # 7 total cpu time : 6.0 secs av.it.: 8.8
thresh= 4.077E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.744E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 6.1 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.536E-04
iter # 2 total cpu time : 6.2 secs av.it.: 8.8
thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04
iter # 3 total cpu time : 6.2 secs av.it.: 7.8
thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06
iter # 4 total cpu time : 6.3 secs av.it.: 8.4
thresh= 1.060E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.375E-09
iter # 5 total cpu time : 6.4 secs av.it.: 8.8
thresh= 7.984E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.583E-10
iter # 6 total cpu time : 6.4 secs av.it.: 8.6
thresh= 2.363E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E-11
iter # 7 total cpu time : 6.5 secs av.it.: 8.4
thresh= 3.556E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.625E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 6.5 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.534E-06
iter # 2 total cpu time : 6.6 secs av.it.: 8.9
thresh= 3.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-05
iter # 3 total cpu time : 6.7 secs av.it.: 8.2
thresh= 3.329E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.919E-07
iter # 4 total cpu time : 6.7 secs av.it.: 8.2
thresh= 6.260E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.968E-09
iter # 5 total cpu time : 6.8 secs av.it.: 8.6
thresh= 5.448E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.120E-10
iter # 6 total cpu time : 6.9 secs av.it.: 8.7
thresh= 1.456E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.067E-11
iter # 7 total cpu time : 6.9 secs av.it.: 8.7
thresh= 3.266E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.623E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 7.0 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-06
iter # 2 total cpu time : 7.1 secs av.it.: 8.4
thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.985E-07
iter # 3 total cpu time : 7.1 secs av.it.: 8.2
thresh= 4.455E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.737E-10
iter # 4 total cpu time : 7.2 secs av.it.: 7.8
thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.806E-11
iter # 5 total cpu time : 7.3 secs av.it.: 7.5
thresh= 4.250E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.473E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 7.3 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05
iter # 2 total cpu time : 7.4 secs av.it.: 8.4
thresh= 3.197E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.637E-06
iter # 3 total cpu time : 7.5 secs av.it.: 8.2
thresh= 1.280E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.971E-10
iter # 4 total cpu time : 7.5 secs av.it.: 8.1
thresh= 1.993E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.432E-11
iter # 5 total cpu time : 7.6 secs av.it.: 8.2
thresh= 3.784E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.699E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 12
List of q in the star:
1 0.750000000 -0.250000000 0.750000000
2 -0.750000000 -0.250000000 -0.750000000
3 0.250000000 -0.750000000 0.750000000
4 -0.750000000 0.250000000 0.750000000
5 0.750000000 0.250000000 -0.750000000
6 0.750000000 0.750000000 -0.250000000
7 -0.750000000 -0.750000000 -0.250000000
8 -0.750000000 0.750000000 0.250000000
9 -0.250000000 0.750000000 0.750000000
10 0.250000000 0.750000000 -0.750000000
11 -0.250000000 -0.750000000 -0.750000000
12 0.750000000 -0.750000000 0.250000000
In addition there is the -q list:
1 -0.750000000 0.250000000 -0.750000000
2 0.750000000 0.250000000 0.750000000
3 -0.250000000 0.750000000 -0.750000000
4 0.750000000 -0.250000000 -0.750000000
5 -0.750000000 -0.250000000 0.750000000
6 -0.750000000 -0.750000000 0.250000000
7 0.750000000 0.750000000 0.250000000
8 0.750000000 -0.750000000 -0.250000000
9 0.250000000 -0.750000000 -0.750000000
10 -0.250000000 -0.750000000 0.750000000
11 0.250000000 0.750000000 0.750000000
12 -0.750000000 0.750000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 -0.250000000 0.750000000 )
**************************************************************************
freq ( 1) = 2.624715 [THz] = 87.551082 [cm-1]
freq ( 2) = 3.807169 [THz] = 126.993503 [cm-1]
freq ( 3) = 5.905684 [THz] = 196.992419 [cm-1]
freq ( 4) = 10.568683 [THz] = 352.533329 [cm-1]
freq ( 5) = 10.588148 [THz] = 353.182591 [cm-1]
freq ( 6) = 11.477187 [THz] = 382.837743 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 87.6 [cm-1] --> A''
freq ( 2 - 2) = 127.0 [cm-1] --> A'
freq ( 3 - 3) = 197.0 [cm-1] --> A'
freq ( 4 - 4) = 352.5 [cm-1] --> A''
freq ( 5 - 5) = 353.2 [cm-1] --> A'
freq ( 6 - 6) = 382.8 [cm-1] --> A'
Calculation of q = 0.5000000 0.0000000 0.5000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 21 610 610 133
Max 61 61 22 613 613 136
Sum 241 241 85 2445 2445 537
Title:
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (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 = 16.0000 Ry
charge density cutoff = 64.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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 Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000
k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000
k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000
k( 18) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 19) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000
k( 20) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000
k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
k( 24) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000
k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000
k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000
k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000
k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000
k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000
k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000
k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000
k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000
k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.26Mb
Estimated total allocated dynamical RAM > 1.04Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.7
total cpu time spent up to now is 1.1 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-0.2500 1.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
highest occupied level (ev): 4.6972
Writing output data file alas.save
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.5000000 0.0000000 0.5000000 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 40
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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_s (m) 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 = 0.7000
PHONON : 7.03s CPU 7.95s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 8.0 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-04
iter # 2 total cpu time : 8.1 secs av.it.: 8.7
thresh= 1.440E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.317E-04
iter # 3 total cpu time : 8.1 secs av.it.: 7.6
thresh= 2.705E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.637E-06
iter # 4 total cpu time : 8.2 secs av.it.: 8.3
thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.273E-09
iter # 5 total cpu time : 8.3 secs av.it.: 8.4
thresh= 7.262E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.970E-10
iter # 6 total cpu time : 8.3 secs av.it.: 8.6
thresh= 1.993E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.222E-11
iter # 7 total cpu time : 8.4 secs av.it.: 8.3
thresh= 3.496E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.663E-12
iter # 8 total cpu time : 8.5 secs av.it.: 8.2
thresh= 1.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.012E-12
iter # 9 total cpu time : 8.5 secs av.it.: 7.5
thresh= 1.418E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.609E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 8.6 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.526E-05
iter # 2 total cpu time : 8.6 secs av.it.: 8.7
thresh= 5.026E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.142E-05
iter # 3 total cpu time : 8.7 secs av.it.: 7.5
thresh= 9.561E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.559E-07
iter # 4 total cpu time : 8.8 secs av.it.: 8.6
thresh= 3.948E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.288E-09
iter # 5 total cpu time : 8.8 secs av.it.: 8.5
thresh= 4.784E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-10
iter # 6 total cpu time : 8.9 secs av.it.: 8.5
thresh= 1.250E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-11
iter # 7 total cpu time : 9.0 secs av.it.: 8.4
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.993E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 9.0 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.772E-04
iter # 2 total cpu time : 9.1 secs av.it.: 8.8
thresh= 1.665E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E-03
iter # 3 total cpu time : 9.1 secs av.it.: 7.5
thresh= 3.164E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
iter # 4 total cpu time : 9.2 secs av.it.: 8.7
thresh= 1.042E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.570E-09
iter # 5 total cpu time : 9.3 secs av.it.: 8.2
thresh= 8.106E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.232E-10
iter # 6 total cpu time : 9.3 secs av.it.: 8.4
thresh= 2.057E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.194E-12
iter # 7 total cpu time : 9.4 secs av.it.: 8.4
thresh= 3.032E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.391E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 9.5 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.903E-05
iter # 2 total cpu time : 9.5 secs av.it.: 8.5
thresh= 8.308E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.235E-04
iter # 3 total cpu time : 9.6 secs av.it.: 7.5
thresh= 1.495E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.083E-07
iter # 4 total cpu time : 9.6 secs av.it.: 8.2
thresh= 7.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.202E-09
iter # 5 total cpu time : 9.7 secs av.it.: 8.0
thresh= 6.482E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.012E-11
iter # 6 total cpu time : 9.8 secs av.it.: 8.8
thresh= 8.951E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-11
iter # 7 total cpu time : 9.8 secs av.it.: 8.7
thresh= 3.923E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.922E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 9.9 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.751E-07
iter # 2 total cpu time : 10.0 secs av.it.: 8.4
thresh= 8.217E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.945E-08
iter # 3 total cpu time : 10.0 secs av.it.: 8.2
thresh= 2.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.837E-10
iter # 4 total cpu time : 10.1 secs av.it.: 7.7
thresh= 2.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.524E-11
iter # 5 total cpu time : 10.1 secs av.it.: 7.4
thresh= 5.024E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.248E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 10.2 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.504E-06
iter # 2 total cpu time : 10.3 secs av.it.: 8.5
thresh= 2.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.175E-07
iter # 3 total cpu time : 10.3 secs av.it.: 8.1
thresh= 7.858E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-10
iter # 4 total cpu time : 10.4 secs av.it.: 7.9
thresh= 1.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.170E-11
iter # 5 total cpu time : 10.4 secs av.it.: 7.9
thresh= 3.421E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.853E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 12
List of q in the star:
1 0.500000000 0.000000000 0.500000000
2 -0.500000000 0.000000000 -0.500000000
3 0.000000000 -0.500000000 0.500000000
4 -0.500000000 0.000000000 0.500000000
5 0.500000000 0.000000000 -0.500000000
6 0.500000000 0.500000000 0.000000000
7 -0.500000000 -0.500000000 0.000000000
8 -0.500000000 0.500000000 0.000000000
9 0.000000000 0.500000000 0.500000000
10 0.000000000 0.500000000 -0.500000000
11 0.000000000 -0.500000000 -0.500000000
12 0.500000000 -0.500000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.500000000 )
**************************************************************************
freq ( 1) = 2.519002 [THz] = 84.024854 [cm-1]
freq ( 2) = 3.830061 [THz] = 127.757096 [cm-1]
freq ( 3) = 5.427161 [THz] = 181.030621 [cm-1]
freq ( 4) = 10.718698 [THz] = 357.537264 [cm-1]
freq ( 5) = 10.737303 [THz] = 358.157884 [cm-1]
freq ( 6) = 11.302341 [THz] = 377.005524 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 84.0 [cm-1] --> A''
freq ( 2 - 2) = 127.8 [cm-1] --> A'
freq ( 3 - 3) = 181.0 [cm-1] --> A'
freq ( 4 - 4) = 357.5 [cm-1] --> A'
freq ( 5 - 5) = 358.2 [cm-1] --> A''
freq ( 6 - 6) = 377.0 [cm-1] --> A'
Calculation of q = 0.0000000 -1.0000000 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 22 610 610 152
Max 61 61 23 613 613 153
Sum 241 241 91 2445 2445 609
Title:
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (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 = 16.0000 Ry
charge density cutoff = 64.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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 Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000
k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 5) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.5000000
k( 6) = ( -0.2500000 -1.7500000 0.2500000), wk = 0.0000000
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.26Mb
Estimated total allocated dynamical RAM > 1.04Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.7
total cpu time spent up to now is 1.2 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-1.7500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
highest occupied level (ev): 4.6972
Writing output data file alas.save
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 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 = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 6
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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, D_2d (-42m) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes -A_1 X_1 W_1 To be done
Representation 2 1 modes -B_2 X_3 W_2 To be done
Representation 3 2 modes -E X_5 W_3 To be done
Representation 4 2 modes -E X_5 W_3 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 9.36s CPU 10.59s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 10.6 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-04
iter # 2 total cpu time : 10.6 secs av.it.: 8.7
thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04
iter # 3 total cpu time : 10.6 secs av.it.: 8.3
thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.935E-09
iter # 4 total cpu time : 10.6 secs av.it.: 8.7
thresh= 5.417E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.224E-10
iter # 5 total cpu time : 10.7 secs av.it.: 8.3
thresh= 1.106E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.507E-12
iter # 6 total cpu time : 10.7 secs av.it.: 8.3
thresh= 2.551E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.576E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 10.7 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-05
iter # 2 total cpu time : 10.7 secs av.it.: 8.7
thresh= 3.678E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.594E-06
iter # 3 total cpu time : 10.7 secs av.it.: 8.3
thresh= 2.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.763E-08
iter # 4 total cpu time : 10.7 secs av.it.: 8.3
thresh= 1.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10
iter # 5 total cpu time : 10.8 secs av.it.: 8.0
thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.387E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 10.8 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06
iter # 2 total cpu time : 10.8 secs av.it.: 9.5
thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-07
iter # 3 total cpu time : 10.9 secs av.it.: 9.3
thresh= 9.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-10
iter # 4 total cpu time : 10.9 secs av.it.: 9.3
thresh= 1.031E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.046E-12
iter # 5 total cpu time : 10.9 secs av.it.: 9.2
thresh= 1.431E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 10.9 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.814E-07
iter # 2 total cpu time : 11.0 secs av.it.: 9.5
thresh= 7.625E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07
iter # 3 total cpu time : 11.0 secs av.it.: 9.3
thresh= 3.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.820E-10
iter # 4 total cpu time : 11.0 secs av.it.: 9.2
thresh= 1.349E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.769E-12
iter # 5 total cpu time : 11.1 secs av.it.: 9.3
thresh= 1.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.602E-15
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) = 2.848137 [THz] = 95.003621 [cm-1]
freq ( 2) = 2.848137 [THz] = 95.003621 [cm-1]
freq ( 3) = 6.567696 [THz] = 219.074745 [cm-1]
freq ( 4) = 10.442655 [THz] = 348.329478 [cm-1]
freq ( 5) = 10.442655 [THz] = 348.329478 [cm-1]
freq ( 6) = 12.209385 [THz] = 407.261253 [cm-1]
**************************************************************************
Mode symmetry, D_2d (-42m) point group:
freq ( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3
freq ( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1
freq ( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3
freq ( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2
Calculation of q = -0.5000000 -1.0000000 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 22 610 610 152
Max 61 61 23 613 613 153
Sum 241 241 91 2445 2445 609
Title:
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (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 = 16.0000 Ry
charge density cutoff = 64.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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 Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 16
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000
k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000
k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000
k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000
k( 9) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000
k( 10) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000
k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000
k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000
k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000
k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.26Mb
Estimated total allocated dynamical RAM > 1.04Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.8
total cpu time spent up to now is 1.4 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-1.2500-1.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.7500-1.2500 0.7500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
highest occupied level (ev): 4.6972
Writing output data file alas.save
phonons of AlAs
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( -0.5000000 -1.0000000 0.0000000 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 16
PseudoPot. # 1 for Al read from file:
./Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
./As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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, S_4 (-4) point group:
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A W_1 To be done
Representation 2 1 modes -B W_3 To be done
Representation 3 1 modes -B W_3 To be done
Representation 4 1 modes -E W_4 To be done
Representation 5 1 modes -E W_4 To be done
Representation 6 1 modes -E* W_2 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 9.95s CPU 11.26s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 11.3 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.987E-05
iter # 2 total cpu time : 11.3 secs av.it.: 9.1
thresh= 8.359E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.443E-05
iter # 3 total cpu time : 11.3 secs av.it.: 8.2
thresh= 8.627E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.807E-10
iter # 4 total cpu time : 11.4 secs av.it.: 9.0
thresh= 2.794E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.968E-11
iter # 5 total cpu time : 11.4 secs av.it.: 8.2
thresh= 8.927E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.796E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 11.4 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-05
iter # 2 total cpu time : 11.5 secs av.it.: 9.0
thresh= 7.075E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-05
iter # 3 total cpu time : 11.5 secs av.it.: 8.2
thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.221E-10
iter # 4 total cpu time : 11.5 secs av.it.: 8.5
thresh= 2.285E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.849E-11
iter # 5 total cpu time : 11.5 secs av.it.: 8.2
thresh= 6.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.470E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 11.6 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.894E-06
iter # 2 total cpu time : 11.6 secs av.it.: 9.0
thresh= 2.428E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.652E-06
iter # 3 total cpu time : 11.6 secs av.it.: 8.2
thresh= 1.911E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.513E-10
iter # 4 total cpu time : 11.7 secs av.it.: 8.0
thresh= 2.918E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.610E-11
iter # 5 total cpu time : 11.7 secs av.it.: 8.0
thresh= 7.490E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.141E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 11.7 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.734E-06
iter # 2 total cpu time : 11.7 secs av.it.: 9.1
thresh= 2.781E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.398E-06
iter # 3 total cpu time : 11.8 secs av.it.: 8.2
thresh= 1.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.823E-10
iter # 4 total cpu time : 11.8 secs av.it.: 8.2
thresh= 3.134E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.632E-11
iter # 5 total cpu time : 11.8 secs av.it.: 8.2
thresh= 4.040E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.521E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 11.9 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.824E-05
iter # 2 total cpu time : 11.9 secs av.it.: 9.1
thresh= 5.314E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-05
iter # 3 total cpu time : 11.9 secs av.it.: 8.2
thresh= 3.676E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-09
iter # 4 total cpu time : 12.0 secs av.it.: 8.8
thresh= 3.939E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.696E-11
iter # 5 total cpu time : 12.0 secs av.it.: 8.8
thresh= 7.547E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.170E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 12.0 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.932E-06
iter # 2 total cpu time : 12.0 secs av.it.: 8.8
thresh= 2.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.111E-06
iter # 3 total cpu time : 12.1 secs av.it.: 8.2
thresh= 2.472E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.046E-09
iter # 4 total cpu time : 12.1 secs av.it.: 8.2
thresh= 8.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.959E-11
iter # 5 total cpu time : 12.1 secs av.it.: 8.0
thresh= 8.921E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.163E-13
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 -0.500000000 -1.000000000 0.000000000
2 0.000000000 1.000000000 -0.500000000
3 0.000000000 1.000000000 0.500000000
4 0.500000000 1.000000000 0.000000000
5 0.000000000 -0.500000000 -1.000000000
6 0.000000000 0.500000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( -0.500000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 3.749330 [THz] = 125.064182 [cm-1]
freq ( 2) = 4.019598 [THz] = 134.079342 [cm-1]
freq ( 3) = 5.968667 [THz] = 199.093316 [cm-1]
freq ( 4) = 10.536909 [THz] = 351.473460 [cm-1]
freq ( 5) = 10.643414 [THz] = 355.026086 [cm-1]
freq ( 6) = 10.758401 [THz] = 358.861634 [cm-1]
**************************************************************************
Mode symmetry, S_4 (-4) point group:
freq ( 1 - 1) = 125.1 [cm-1] --> B W_3
freq ( 2 - 2) = 134.1 [cm-1] --> E W_4
freq ( 3 - 3) = 199.1 [cm-1] --> A W_1
freq ( 4 - 4) = 351.5 [cm-1] --> B W_3
freq ( 5 - 5) = 355.0 [cm-1] --> E* W_2
freq ( 6 - 6) = 358.9 [cm-1] --> E W_4
init_run : 0.07s CPU 0.12s WALL ( 7 calls)
electrons : 0.69s CPU 0.81s WALL ( 7 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
potinit : 0.01s CPU 0.01s WALL ( 7 calls)
Called by electrons:
c_bands : 0.69s CPU 0.80s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.10s WALL ( 3456 calls)
cegterg : 0.60s CPU 0.69s WALL ( 156 calls)
Called by sum_band:
Called by *egterg:
h_psi : 5.49s CPU 6.15s WALL ( 29323 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1782 calls)
cdiaghg : 0.09s CPU 0.14s WALL ( 1938 calls)
Called by h_psi:
h_psi:pot : 5.43s CPU 6.08s WALL ( 29323 calls)
h_psi:calbec : 0.32s CPU 0.46s WALL ( 29323 calls)
vloc_psi : 4.77s CPU 5.26s WALL ( 29323 calls)
add_vuspsi : 0.25s CPU 0.27s WALL ( 29323 calls)
General routines
calbec : 0.61s CPU 0.81s WALL ( 59278 calls)
fft : 0.06s CPU 0.08s WALL ( 887 calls)
ffts : 0.03s CPU 0.03s WALL ( 720 calls)
fftw : 4.89s CPU 5.42s WALL ( 257162 calls)
davcio : 0.10s CPU 0.11s WALL ( 16071 calls)
Parallel routines
fft_scatter : 1.95s CPU 2.19s WALL ( 258769 calls)
PHONON : 10.70s CPU 12.13s WALL
INITIALIZATION:
phq_setup : 0.03s CPU 0.04s WALL ( 8 calls)
phq_init : 0.16s CPU 0.15s WALL ( 8 calls)
phq_init : 0.16s CPU 0.15s WALL ( 8 calls)
init_vloc : 0.00s CPU 0.01s WALL ( 8 calls)
init_us_1 : 0.02s CPU 0.04s WALL ( 8 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.06s CPU 0.06s WALL ( 8 calls)
phqscf : 8.83s CPU 10.05s WALL ( 8 calls)
dynmatrix : 0.02s CPU 0.02s WALL ( 8 calls)
phqscf : 8.83s CPU 10.05s WALL ( 8 calls)
solve_linter : 8.70s CPU 9.88s WALL ( 38 calls)
drhodv : 0.07s CPU 0.07s WALL ( 38 calls)
dynmat0 : 0.06s CPU 0.06s WALL ( 8 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 8 calls)
d2ionq : 0.00s CPU 0.01s WALL ( 8 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 8 calls)
phqscf : 8.83s CPU 10.05s WALL ( 8 calls)
solve_linter : 8.70s CPU 9.88s WALL ( 38 calls)
solve_linter : 8.70s CPU 9.88s WALL ( 38 calls)
dvqpsi_us : 0.11s CPU 0.15s WALL ( 492 calls)
ortho : 0.04s CPU 0.06s WALL ( 2935 calls)
cgsolve : 6.26s CPU 7.21s WALL ( 2935 calls)
incdrhoscf : 0.54s CPU 0.60s WALL ( 2929 calls)
vpsifft : 0.51s CPU 0.52s WALL ( 2419 calls)
dv_of_drho : 0.06s CPU 0.09s WALL ( 285 calls)
mix_pot : 0.06s CPU 0.08s WALL ( 228 calls)
psymdvscf : 0.74s CPU 0.78s WALL ( 223 calls)
dvqpsi_us : 0.11s CPU 0.15s WALL ( 492 calls)
dvqpsi_us_on : 0.00s CPU 0.02s WALL ( 492 calls)
cgsolve : 6.26s CPU 7.21s WALL ( 2935 calls)
ch_psi : 5.88s CPU 6.71s WALL ( 27229 calls)
ch_psi : 5.88s CPU 6.71s WALL ( 27229 calls)
h_psi : 5.49s CPU 6.15s WALL ( 29323 calls)
last : 0.67s CPU 0.87s WALL ( 27229 calls)
h_psi : 5.49s CPU 6.15s WALL ( 29323 calls)
add_vuspsi : 0.25s CPU 0.27s WALL ( 29323 calls)
incdrhoscf : 0.54s CPU 0.60s WALL ( 2929 calls)
General routines
calbec : 0.61s CPU 0.81s WALL ( 59278 calls)
fft : 0.06s CPU 0.08s WALL ( 887 calls)
ffts : 0.03s CPU 0.03s WALL ( 720 calls)
fftw : 4.89s CPU 5.42s WALL ( 257162 calls)
davcio : 0.10s CPU 0.11s WALL ( 16071 calls)
write_rec : 0.34s CPU 0.38s WALL ( 266 calls)
PHONON : 10.70s CPU 12.13s WALL
This run was terminated on: 10:40: 4 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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