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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1: 8
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 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Reading data from directory:
/home/pietro/espresso-svn/tempdir/5.3/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 120 120 42 1221 1221 229
Max 121 121 43 1224 1224 230
Sum 241 241 85 2445 2445 459
1 / 8 q-points for this run, from 5 to 5:
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 = 0.7500000 -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 120 120 48 1221 1221 322
Max 121 121 49 1224 1224 323
Sum 241 241 97 2445 2445 645
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:
/home/pietro/espresso-svn/pseudo/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:
/home/pietro/espresso-svn/pseudo/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) = ( 1.0000000 -0.5000000 0.5000000), 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) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000
k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000
k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000
k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000
k( 26) = ( 1.5000000 -0.5000000 0.5000000), 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 > 0.51MB
Estimated total allocated dynamical RAM > 1.02MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/5.3/_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 0.2 secs
End of band structure calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev):
-4.8217 -0.4470 2.9274 2.9274
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev):
-4.7852 -0.0517 1.7949 2.1910
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k = 1.0000-0.5000 0.5000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev):
-5.4218 -0.6403 4.3483 4.3483
k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev):
-4.7852 -0.0517 1.7949 2.1910
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3575 1.7035 4.6970 4.6970
k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev):
-6.1430 1.9396 3.7847 3.7847
k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.5000 0.0000 0.0000 ( 311 PWs) bands (ev):
-6.1430 1.9396 3.7847 3.7847
k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 1.0000-0.5000 0.0000 ( 308 PWs) bands (ev):
-4.7852 -0.0517 1.7949 2.1910
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev):
-6.1430 1.9396 3.7847 3.7847
k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev):
-5.4218 -0.6403 4.3483 4.3483
k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 1.0000-1.0000 0.5000 ( 311 PWs) bands (ev):
-6.1430 1.9396 3.7847 3.7847
k = 0.7500-0.2500-0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 1.5000-0.5000 0.5000 ( 302 PWs) bands (ev):
-5.4218 -0.6403 4.3483 4.3483
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev):
-4.8217 -0.4470 2.9274 2.9274
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev):
-5.5287 0.5005 2.1485 4.2663
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev):
-6.9797 5.1761 5.1761 5.1761
highest occupied level (ev): 4.6970
Writing output data file alas.save
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 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 40
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/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:
/home/pietro/espresso-svn/pseudo/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' Not done in this run
Representation 2 1 modes -A' Not done in this run
Representation 3 1 modes -A' To be done
Representation 4 1 modes -A' Not done in this run
Representation 5 1 modes -A'' Not done in this run
Representation 6 1 modes -A'' Not done in this run
Compute atoms: 2,
PHONON : 0.35s CPU 0.37s WALL
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 0.4 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.536E-04
iter # 2 total cpu time : 0.5 secs av.it.: 8.7
thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-04
iter # 3 total cpu time : 0.5 secs av.it.: 7.8
thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-06
iter # 4 total cpu time : 0.6 secs av.it.: 8.4
thresh= 1.060E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.384E-09
iter # 5 total cpu time : 0.6 secs av.it.: 8.8
thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.599E-10
iter # 6 total cpu time : 0.7 secs av.it.: 8.5
thresh= 2.366E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-11
iter # 7 total cpu time : 0.8 secs av.it.: 8.4
thresh= 3.545E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.845E-13
End of self-consistent calculation
Convergence has been achieved
Not diagonalizing because representation 0 is not done
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.15s CPU 0.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.15s CPU 0.16s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 220 calls)
cegterg : 0.15s CPU 0.14s WALL ( 40 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.34s CPU 0.36s WALL ( 1837 calls)
g_psi : 0.00s CPU 0.00s WALL ( 440 calls)
cdiaghg : 0.01s CPU 0.02s WALL ( 480 calls)
Called by h_psi:
h_psi:pot : 0.34s CPU 0.36s WALL ( 1837 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 1837 calls)
vloc_psi : 0.32s CPU 0.32s WALL ( 1837 calls)
add_vuspsi : 0.00s CPU 0.02s WALL ( 1837 calls)
General routines
calbec : 0.01s CPU 0.03s WALL ( 3314 calls)
fft : 0.00s CPU 0.00s WALL ( 27 calls)
ffts : 0.00s CPU 0.00s WALL ( 26 calls)
fftw : 0.32s CPU 0.31s WALL ( 15842 calls)
davcio : 0.00s CPU 0.01s WALL ( 830 calls)
Parallel routines
fft_scatter : 0.09s CPU 0.10s WALL ( 15895 calls)
PHONON : 0.73s CPU 0.76s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
DYNAMICAL MATRIX:
phqscf : 0.38s CPU 0.39s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 0.38s CPU 0.39s WALL ( 1 calls)
solve_linter : 0.38s CPU 0.39s WALL ( 1 calls)
drhodv : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 0.38s CPU 0.39s WALL ( 1 calls)
solve_linter : 0.38s CPU 0.39s WALL ( 1 calls)
solve_linter : 0.38s CPU 0.39s WALL ( 1 calls)
dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls)
ortho : 0.00s CPU 0.00s WALL ( 140 calls)
cgsolve : 0.28s CPU 0.31s WALL ( 140 calls)
incdrhoscf : 0.02s CPU 0.03s WALL ( 140 calls)
vpsifft : 0.03s CPU 0.02s WALL ( 120 calls)
dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls)
mix_pot : 0.00s CPU 0.00s WALL ( 7 calls)
psymdvscf : 0.01s CPU 0.01s WALL ( 7 calls)
dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls)
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls)
cgsolve : 0.28s CPU 0.31s WALL ( 140 calls)
ch_psi : 0.26s CPU 0.29s WALL ( 1317 calls)
ch_psi : 0.26s CPU 0.29s WALL ( 1317 calls)
h_psi : 0.34s CPU 0.36s WALL ( 1837 calls)
last : 0.03s CPU 0.03s WALL ( 1317 calls)
h_psi : 0.34s CPU 0.36s WALL ( 1837 calls)
add_vuspsi : 0.00s CPU 0.02s WALL ( 1837 calls)
incdrhoscf : 0.02s CPU 0.03s WALL ( 140 calls)
General routines
calbec : 0.01s CPU 0.03s WALL ( 3314 calls)
fft : 0.00s CPU 0.00s WALL ( 27 calls)
ffts : 0.00s CPU 0.00s WALL ( 26 calls)
fftw : 0.32s CPU 0.31s WALL ( 15842 calls)
davcio : 0.00s CPU 0.01s WALL ( 830 calls)
write_rec : 0.01s CPU 0.01s WALL ( 8 calls)
PHONON : 0.73s CPU 0.76s WALL
This run was terminated on: 14: 1: 9 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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