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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:38
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/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
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 = 0.7500000 -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 = 0.1250000
k( 6) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000
k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 10) = ( 0.5000000 -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 -0.7500000 0.2500000), wk = 0.1250000
k( 16) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000
k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000
k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
k( 22) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000
k( 24) = ( 0.0000000 0.0000000 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 > 0.51MB
Estimated total allocated dynamical RAM > 1.02MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/5/_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 = 0.5000-0.5000 1.0000 ( 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 0.0000 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 = 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 =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.5000-1.0000 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 =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.5000-0.5000 1.5000 ( 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 = 1.0000-0.5000 0.0000 ( 308 PWs) bands (ev):
-4.7852 -0.0517 1.7949 2.1910
k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
-5.1819 -0.0415 2.3125 3.5086
k = 0.0000 0.0000 0.5000 ( 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 = 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 = 0.5000-0.5000 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' 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 : 0.40s CPU 0.42s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 0.5 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-04
iter # 2 total cpu time : 0.5 secs av.it.: 8.7
thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-04
iter # 3 total cpu time : 0.6 secs av.it.: 7.8
thresh= 1.520E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-06
iter # 4 total cpu time : 0.6 secs av.it.: 8.5
thresh= 1.017E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-09
iter # 5 total cpu time : 0.7 secs av.it.: 8.7
thresh= 8.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.044E-10
iter # 6 total cpu time : 0.7 secs av.it.: 8.6
thresh= 2.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.956E-12
iter # 7 total cpu time : 0.8 secs av.it.: 8.6
thresh= 3.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.216E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 0.9 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05
iter # 2 total cpu time : 0.9 secs av.it.: 8.8
thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.416E-05
iter # 3 total cpu time : 1.0 secs av.it.: 7.8
thresh= 8.010E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07
iter # 4 total cpu time : 1.0 secs av.it.: 8.2
thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-09
iter # 5 total cpu time : 1.1 secs av.it.: 8.5
thresh= 6.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.760E-10
iter # 6 total cpu time : 1.1 secs av.it.: 8.7
thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11
iter # 7 total cpu time : 1.2 secs av.it.: 8.7
thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.743E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 1.2 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-04
iter # 2 total cpu time : 1.3 secs av.it.: 8.7
thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04
iter # 3 total cpu time : 1.4 secs av.it.: 7.8
thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06
iter # 4 total cpu time : 1.4 secs av.it.: 8.4
thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.383E-09
iter # 5 total cpu time : 1.5 secs av.it.: 8.8
thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.601E-10
iter # 6 total cpu time : 1.5 secs av.it.: 8.5
thresh= 2.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-11
iter # 7 total cpu time : 1.6 secs av.it.: 8.4
thresh= 3.545E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 1.6 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.536E-06
iter # 2 total cpu time : 1.7 secs av.it.: 8.9
thresh= 3.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05
iter # 3 total cpu time : 1.8 secs av.it.: 8.2
thresh= 3.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-07
iter # 4 total cpu time : 1.8 secs av.it.: 8.2
thresh= 6.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.967E-09
iter # 5 total cpu time : 1.9 secs av.it.: 8.6
thresh= 5.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-10
iter # 6 total cpu time : 1.9 secs av.it.: 8.7
thresh= 1.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E-11
iter # 7 total cpu time : 2.0 secs av.it.: 8.7
thresh= 3.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 2.0 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-06
iter # 2 total cpu time : 2.1 secs av.it.: 8.4
thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-07
iter # 3 total cpu time : 2.1 secs av.it.: 8.2
thresh= 4.453E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-10
iter # 4 total cpu time : 2.2 secs av.it.: 7.8
thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-11
iter # 5 total cpu time : 2.3 secs av.it.: 7.5
thresh= 4.245E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.469E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 2.3 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05
iter # 2 total cpu time : 2.4 secs av.it.: 8.4
thresh= 3.196E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-06
iter # 3 total cpu time : 2.4 secs av.it.: 8.2
thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.975E-10
iter # 4 total cpu time : 2.5 secs av.it.: 8.1
thresh= 1.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-11
iter # 5 total cpu time : 2.5 secs av.it.: 8.2
thresh= 3.775E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.666E-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 -0.750000000 -0.250000000
3 -0.750000000 0.750000000 0.250000000
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 -0.250000000 0.750000000 0.750000000
9 0.250000000 0.750000000 -0.750000000
10 -0.250000000 -0.750000000 -0.750000000
11 0.250000000 -0.750000000 0.750000000
12 -0.750000000 -0.250000000 -0.750000000
In addition there is the -q list:
1 -0.750000000 0.250000000 -0.750000000
2 0.750000000 0.750000000 0.250000000
3 0.750000000 -0.750000000 -0.250000000
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 0.250000000 -0.750000000 -0.750000000
9 -0.250000000 -0.750000000 0.750000000
10 0.250000000 0.750000000 0.750000000
11 -0.250000000 0.750000000 -0.750000000
12 0.750000000 0.250000000 0.750000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 -0.250000000 0.750000000 )
**************************************************************************
freq ( 1) = 2.620970 [THz] = 87.426142 [cm-1]
freq ( 2) = 3.804496 [THz] = 126.904325 [cm-1]
freq ( 3) = 5.902946 [THz] = 196.901089 [cm-1]
freq ( 4) = 10.568994 [THz] = 352.543690 [cm-1]
freq ( 5) = 10.588743 [THz] = 353.202445 [cm-1]
freq ( 6) = 11.478003 [THz] = 382.864955 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 87.4 [cm-1] --> A''
freq ( 2 - 2) = 126.9 [cm-1] --> A'
freq ( 3 - 3) = 196.9 [cm-1] --> A'
freq ( 4 - 4) = 352.5 [cm-1] --> A''
freq ( 5 - 5) = 353.2 [cm-1] --> A'
freq ( 6 - 6) = 382.9 [cm-1] --> A'
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.16s 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 : 0.16s CPU 0.16s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 960 calls)
cegterg : 0.12s CPU 0.14s WALL ( 40 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.42s CPU 1.45s WALL ( 7613 calls)
g_psi : 0.00s CPU 0.00s WALL ( 440 calls)
cdiaghg : 0.00s CPU 0.02s WALL ( 480 calls)
Called by h_psi:
h_psi:pot : 1.41s CPU 1.44s WALL ( 7613 calls)
h_psi:calbec : 0.10s CPU 0.09s WALL ( 7613 calls)
vloc_psi : 1.24s CPU 1.27s WALL ( 7613 calls)
add_vuspsi : 0.05s CPU 0.06s WALL ( 7613 calls)
General routines
calbec : 0.18s CPU 0.15s WALL ( 15386 calls)
fft : 0.00s CPU 0.00s WALL ( 121 calls)
ffts : 0.01s CPU 0.00s WALL ( 156 calls)
fftw : 1.31s CPU 1.32s WALL ( 66754 calls)
davcio : 0.02s CPU 0.02s WALL ( 4152 calls)
Parallel routines
fft_scatter : 0.41s CPU 0.42s WALL ( 67031 calls)
PHONON : 2.38s CPU 2.53s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.03s CPU 0.03s WALL ( 1 calls)
phq_init : 0.03s CPU 0.03s WALL ( 1 calls)
init_vloc : 0.01s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 1.98s CPU 2.11s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 1.98s CPU 2.11s WALL ( 1 calls)
solve_linter : 1.96s CPU 2.09s WALL ( 6 calls)
drhodv : 0.02s CPU 0.01s WALL ( 6 calls)
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 1.98s CPU 2.11s WALL ( 1 calls)
solve_linter : 1.96s CPU 2.09s WALL ( 6 calls)
solve_linter : 1.96s CPU 2.09s WALL ( 6 calls)
dvqpsi_us : 0.04s CPU 0.03s WALL ( 120 calls)
ortho : 0.00s CPU 0.01s WALL ( 760 calls)
cgsolve : 1.54s CPU 1.63s WALL ( 760 calls)
incdrhoscf : 0.13s CPU 0.15s WALL ( 760 calls)
vpsifft : 0.13s CPU 0.13s WALL ( 640 calls)
dv_of_drho : 0.00s CPU 0.00s WALL ( 38 calls)
mix_pot : 0.01s CPU 0.01s WALL ( 38 calls)
psymdvscf : 0.03s CPU 0.03s WALL ( 38 calls)
dvqpsi_us : 0.04s CPU 0.03s WALL ( 120 calls)
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 120 calls)
cgsolve : 1.54s CPU 1.63s WALL ( 760 calls)
ch_psi : 1.48s CPU 1.55s WALL ( 7093 calls)
ch_psi : 1.48s CPU 1.55s WALL ( 7093 calls)
h_psi : 1.42s CPU 1.45s WALL ( 7613 calls)
last : 0.16s CPU 0.17s WALL ( 7093 calls)
h_psi : 1.42s CPU 1.45s WALL ( 7613 calls)
add_vuspsi : 0.05s CPU 0.06s WALL ( 7613 calls)
incdrhoscf : 0.13s CPU 0.15s WALL ( 760 calls)
General routines
calbec : 0.18s CPU 0.15s WALL ( 15386 calls)
fft : 0.00s CPU 0.00s WALL ( 121 calls)
ffts : 0.01s CPU 0.00s WALL ( 156 calls)
fftw : 1.31s CPU 1.32s WALL ( 66754 calls)
davcio : 0.02s CPU 0.02s WALL ( 4152 calls)
write_rec : 0.04s CPU 0.04s WALL ( 44 calls)
PHONON : 2.38s CPU 2.53s WALL
This run was terminated on: 14: 1:40 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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