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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:43: 7
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/aluminum.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 30 30 10 216 216 45
Max 31 31 11 218 218 46
Sum 121 121 43 869 869 181
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
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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
Mode symmetry, O_h (m-3m) point group:
Atomic displacements:
There are 1 irreducible representations
Representation 1 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 0.7000
PHONON : 0.17s CPU 0.19s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 -2.5077E-37
Pert. # 2: Fermi energy shift (Ry) = -2.3437E-24 3.6048E-37
Pert. # 3: Fermi energy shift (Ry) = -1.3097E-24 3.1347E-38
iter # 1 total cpu time : 0.3 secs av.it.: 3.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-08
Pert. # 1: Fermi energy shift (Ry) = -3.3087E-24 1.3469E-39
Pert. # 2: Fermi energy shift (Ry) = -2.7573E-25 6.7346E-40
Pert. # 3: Fermi energy shift (Ry) = 3.2398E-24 6.1224E-40
iter # 2 total cpu time : 0.4 secs av.it.: 5.5
thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09
Pert. # 1: Fermi energy shift (Ry) = -1.3786E-24 -1.6224E-39
Pert. # 2: Fermi energy shift (Ry) = 6.8932E-25 1.1020E-39
Pert. # 3: Fermi energy shift (Ry) = 2.0680E-25 -4.2857E-40
iter # 3 total cpu time : 0.5 secs av.it.: 5.3
thresh= 3.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-13
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.173268 [THz] = 5.779601 [cm-1]
freq ( 2) = 0.173268 [THz] = 5.779601 [cm-1]
freq ( 3) = 0.173268 [THz] = 5.779601 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = 5.8 [cm-1] --> T_1u G_15 G_4- I
electron-phonon interaction ...
Gaussian Broadening: 0.005 Ry, ngauss= 0
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
lambda( 1)= 0.0000 gamma= 0.00 GHz
lambda( 2)= 0.0000 gamma= 0.00 GHz
lambda( 3)= 0.0000 gamma= 0.00 GHz
Gaussian Broadening: 0.010 Ry, ngauss= 0
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
lambda( 1)= 0.0000 gamma= 0.00 GHz
lambda( 2)= 0.0000 gamma= 0.00 GHz
lambda( 3)= 0.0000 gamma= 0.00 GHz
Gaussian Broadening: 0.015 Ry, ngauss= 0
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
lambda( 1)= 0.0000 gamma= 0.00 GHz
lambda( 2)= 0.0000 gamma= 0.00 GHz
lambda( 3)= 0.0000 gamma= 0.00 GHz
Gaussian Broadening: 0.020 Ry, ngauss= 0
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
lambda( 1)= 0.0000 gamma= 0.02 GHz
lambda( 2)= 0.0000 gamma= 0.03 GHz
lambda( 3)= 0.0000 gamma= 0.03 GHz
Gaussian Broadening: 0.025 Ry, ngauss= 0
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
lambda( 1)= 0.0000 gamma= 0.08 GHz
lambda( 2)= 0.0000 gamma= 0.09 GHz
lambda( 3)= 0.0000 gamma= 0.09 GHz
Gaussian Broadening: 0.030 Ry, ngauss= 0
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
lambda( 1)= 0.0000 gamma= 0.16 GHz
lambda( 2)= 0.0000 gamma= 0.18 GHz
lambda( 3)= 0.0000 gamma= 0.18 GHz
Gaussian Broadening: 0.035 Ry, ngauss= 0
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
lambda( 1)= 0.0000 gamma= 0.25 GHz
lambda( 2)= 0.0000 gamma= 0.27 GHz
lambda( 3)= 0.0000 gamma= 0.27 GHz
Gaussian Broadening: 0.040 Ry, ngauss= 0
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV
lambda( 1)= 0.0000 gamma= 0.35 GHz
lambda( 2)= 0.0000 gamma= 0.38 GHz
lambda( 3)= 0.0000 gamma= 0.38 GHz
Gaussian Broadening: 0.045 Ry, ngauss= 0
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
lambda( 1)= 0.0000 gamma= 0.48 GHz
lambda( 2)= 0.0000 gamma= 0.50 GHz
lambda( 3)= 0.0000 gamma= 0.50 GHz
Gaussian Broadening: 0.050 Ry, ngauss= 0
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
lambda( 1)= 0.0000 gamma= 0.61 GHz
lambda( 2)= 0.0000 gamma= 0.63 GHz
lambda( 3)= 0.0000 gamma= 0.64 GHz
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
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 30 30 13 216 216 64
Max 31 31 14 218 218 65
Sum 121 121 55 869 869 259
Title:
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.12Mb
Estimated total allocated dynamical RAM > 0.47Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_2/aluminum.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 13.7
total cpu time spent up to now is 1.2 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 8.1776 ev
Writing output data file aluminum.save
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 )
Computing dynamical matrix for
q = ( -0.2500000 0.2500000 -0.2500000 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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
Mode symmetry, C_3v (3m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_1 L_1 To be done
Representation 2 2 modes -E L_3 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 3.67s CPU 3.94s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 4.0 secs av.it.: 4.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-02
iter # 2 total cpu time : 4.1 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.107E-01
iter # 3 total cpu time : 4.2 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.162E-07
iter # 4 total cpu time : 4.3 secs av.it.: 5.2
thresh= 7.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-09
iter # 5 total cpu time : 4.4 secs av.it.: 5.4
thresh= 4.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-10
iter # 6 total cpu time : 4.5 secs av.it.: 5.2
thresh= 1.265E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.187E-11
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 4.7 secs av.it.: 3.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-08
iter # 2 total cpu time : 4.9 secs av.it.: 6.0
thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-09
iter # 3 total cpu time : 5.1 secs av.it.: 5.7
thresh= 5.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-11
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 8
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
5 -0.250000000 -0.250000000 -0.250000000
6 -0.250000000 -0.250000000 0.250000000
7 -0.250000000 0.250000000 0.250000000
8 0.250000000 0.250000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( -0.250000000 0.250000000 -0.250000000 )
**************************************************************************
freq ( 1) = 3.512771 [THz] = 117.173427 [cm-1]
freq ( 2) = 3.512771 [THz] = 117.173427 [cm-1]
freq ( 3) = 6.338040 [THz] = 211.414258 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 117.2 [cm-1] --> E L_3
freq ( 3 - 3) = 211.4 [cm-1] --> A_1 L_1
electron-phonon interaction ...
Gaussian Broadening: 0.005 Ry, ngauss= 0
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
lambda( 1)= 0.0023 gamma= 0.04 GHz
lambda( 2)= 0.0023 gamma= 0.04 GHz
lambda( 3)= 0.0285 gamma= 1.47 GHz
Gaussian Broadening: 0.010 Ry, ngauss= 0
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
lambda( 1)= 0.0204 gamma= 0.45 GHz
lambda( 2)= 0.0207 gamma= 0.46 GHz
lambda( 3)= 0.2321 gamma= 16.75 GHz
Gaussian Broadening: 0.015 Ry, ngauss= 0
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
lambda( 1)= 0.0250 gamma= 0.63 GHz
lambda( 2)= 0.0251 gamma= 0.63 GHz
lambda( 3)= 0.2280 gamma= 18.57 GHz
Gaussian Broadening: 0.020 Ry, ngauss= 0
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
lambda( 1)= 0.0283 gamma= 0.75 GHz
lambda( 2)= 0.0282 gamma= 0.75 GHz
lambda( 3)= 0.2027 gamma= 17.50 GHz
Gaussian Broadening: 0.025 Ry, ngauss= 0
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
lambda( 1)= 0.0323 gamma= 0.89 GHz
lambda( 2)= 0.0322 gamma= 0.88 GHz
lambda( 3)= 0.1880 gamma= 16.81 GHz
Gaussian Broadening: 0.030 Ry, ngauss= 0
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
lambda( 1)= 0.0366 gamma= 1.03 GHz
lambda( 2)= 0.0365 gamma= 1.03 GHz
lambda( 3)= 0.1841 gamma= 16.92 GHz
Gaussian Broadening: 0.035 Ry, ngauss= 0
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
lambda( 1)= 0.0408 gamma= 1.18 GHz
lambda( 2)= 0.0408 gamma= 1.18 GHz
lambda( 3)= 0.1873 gamma= 17.64 GHz
Gaussian Broadening: 0.040 Ry, ngauss= 0
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV
lambda( 1)= 0.0448 gamma= 1.33 GHz
lambda( 2)= 0.0449 gamma= 1.33 GHz
lambda( 3)= 0.1946 gamma= 18.72 GHz
Gaussian Broadening: 0.045 Ry, ngauss= 0
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
lambda( 1)= 0.0485 gamma= 1.46 GHz
lambda( 2)= 0.0485 gamma= 1.46 GHz
lambda( 3)= 0.2039 gamma= 19.97 GHz
Gaussian Broadening: 0.050 Ry, ngauss= 0
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
lambda( 1)= 0.0517 gamma= 1.58 GHz
lambda( 2)= 0.0516 gamma= 1.57 GHz
lambda( 3)= 0.2137 gamma= 21.23 GHz
Number of q in the star = 8
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
5 -0.250000000 -0.250000000 -0.250000000
6 -0.250000000 -0.250000000 0.250000000
7 -0.250000000 0.250000000 0.250000000
8 0.250000000 0.250000000 -0.250000000
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 30 30 15 216 216 82
Max 31 31 16 218 218 83
Sum 121 121 61 869 869 331
Title:
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.12Mb
Estimated total allocated dynamical RAM > 0.47Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_3/aluminum.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 13.8
total cpu time spent up to now is 2.3 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 8.1776 ev
Writing output data file aluminum.save
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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
Mode symmetry, D_3d (-3m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_2u L_2' To be done
Representation 2 2 modes -E_u L_3' To be done
Alpha used in Ewald sum = 0.7000
PHONON : 7.08s CPU 7.74s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 7.8 secs av.it.: 4.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04
iter # 2 total cpu time : 7.9 secs av.it.: 5.5
thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-04
iter # 3 total cpu time : 7.9 secs av.it.: 5.0
thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.318E-09
iter # 4 total cpu time : 8.0 secs av.it.: 5.5
thresh= 7.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.940E-10
iter # 5 total cpu time : 8.0 secs av.it.: 5.1
thresh= 1.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.672E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 8.2 secs av.it.: 3.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.601E-08
iter # 2 total cpu time : 8.3 secs av.it.: 5.9
thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-09
iter # 3 total cpu time : 8.4 secs av.it.: 5.5
thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.781E-11
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 0.500000000 -0.500000000 0.500000000
2 0.500000000 0.500000000 0.500000000
3 -0.500000000 0.500000000 0.500000000
4 0.500000000 0.500000000 -0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 -0.500000000 0.500000000 )
**************************************************************************
freq ( 1) = 4.438882 [THz] = 148.065163 [cm-1]
freq ( 2) = 4.438882 [THz] = 148.065163 [cm-1]
freq ( 3) = 9.422553 [THz] = 314.302524 [cm-1]
**************************************************************************
Mode symmetry, D_3d (-3m) point group:
freq ( 1 - 2) = 148.1 [cm-1] --> E_u L_3'
freq ( 3 - 3) = 314.3 [cm-1] --> A_2u L_2'
electron-phonon interaction ...
Gaussian Broadening: 0.005 Ry, ngauss= 0
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
lambda( 1)= 0.0000 gamma= 0.00 GHz
lambda( 2)= 0.0000 gamma= 0.00 GHz
lambda( 3)= 0.0000 gamma= 0.00 GHz
Gaussian Broadening: 0.010 Ry, ngauss= 0
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
lambda( 1)= 0.0290 gamma= 1.03 GHz
lambda( 2)= 0.0262 gamma= 0.93 GHz
lambda( 3)= 0.0411 gamma= 6.56 GHz
Gaussian Broadening: 0.015 Ry, ngauss= 0
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
lambda( 1)= 0.0668 gamma= 2.67 GHz
lambda( 2)= 0.0610 gamma= 2.44 GHz
lambda( 3)= 0.1030 gamma= 18.53 GHz
Gaussian Broadening: 0.020 Ry, ngauss= 0
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
lambda( 1)= 0.0779 gamma= 3.30 GHz
lambda( 2)= 0.0722 gamma= 3.06 GHz
lambda( 3)= 0.1296 gamma= 24.73 GHz
Gaussian Broadening: 0.025 Ry, ngauss= 0
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
lambda( 1)= 0.0826 gamma= 3.62 GHz
lambda( 2)= 0.0782 gamma= 3.43 GHz
lambda( 3)= 0.1457 gamma= 28.78 GHz
Gaussian Broadening: 0.030 Ry, ngauss= 0
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
lambda( 1)= 0.0853 gamma= 3.84 GHz
lambda( 2)= 0.0824 gamma= 3.71 GHz
lambda( 3)= 0.1554 gamma= 31.56 GHz
Gaussian Broadening: 0.035 Ry, ngauss= 0
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
lambda( 1)= 0.0869 gamma= 4.01 GHz
lambda( 2)= 0.0853 gamma= 3.94 GHz
lambda( 3)= 0.1609 gamma= 33.49 GHz
Gaussian Broadening: 0.040 Ry, ngauss= 0
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV
lambda( 1)= 0.0881 gamma= 4.16 GHz
lambda( 2)= 0.0876 gamma= 4.13 GHz
lambda( 3)= 0.1647 gamma= 35.02 GHz
Gaussian Broadening: 0.045 Ry, ngauss= 0
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
lambda( 1)= 0.0891 gamma= 4.28 GHz
lambda( 2)= 0.0894 gamma= 4.29 GHz
lambda( 3)= 0.1676 gamma= 36.28 GHz
Gaussian Broadening: 0.050 Ry, ngauss= 0
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
lambda( 1)= 0.0897 gamma= 4.37 GHz
lambda( 2)= 0.0906 gamma= 4.42 GHz
lambda( 3)= 0.1699 gamma= 37.30 GHz
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
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 30 30 13 216 216 64
Max 31 31 14 218 218 65
Sum 121 121 55 869 869 259
Title:
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.12Mb
Estimated total allocated dynamical RAM > 0.47Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_4/aluminum.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 13.4
total cpu time spent up to now is 3.5 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 8.1776 ev
Writing output data file aluminum.save
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 )
Computing dynamical matrix for
q = ( 0.0000000 0.5000000 0.0000000 )
8 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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
Mode symmetry, C_4v (4mm) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_1 G_1 D_1 To be done
Representation 2 2 modes -E G_5 D_5 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 10.34s CPU 11.36s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 11.4 secs av.it.: 3.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03
iter # 2 total cpu time : 11.5 secs av.it.: 4.5
thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01
iter # 3 total cpu time : 11.6 secs av.it.: 4.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.925E-08
iter # 4 total cpu time : 11.7 secs av.it.: 5.5
thresh= 2.434E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.217E-09
iter # 5 total cpu time : 11.7 secs av.it.: 5.0
thresh= 4.709E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-10
iter # 6 total cpu time : 11.8 secs av.it.: 4.3
thresh= 1.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.106E-12
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 12.0 secs av.it.: 3.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.929E-08
iter # 2 total cpu time : 12.2 secs av.it.: 6.1
thresh= 2.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-09
iter # 3 total cpu time : 12.4 secs av.it.: 5.6
thresh= 5.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10
iter # 4 total cpu time : 12.5 secs av.it.: 5.4
thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-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 0.000000000 -0.500000000 0.000000000
3 0.500000000 0.000000000 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) = 4.200435 [THz] = 140.111422 [cm-1]
freq ( 2) = 4.200435 [THz] = 140.111422 [cm-1]
freq ( 3) = 6.478556 [THz] = 216.101363 [cm-1]
**************************************************************************
Mode symmetry, C_4v (4mm) point group:
freq ( 1 - 2) = 140.1 [cm-1] --> E G_5 D_5
freq ( 3 - 3) = 216.1 [cm-1] --> A_1 G_1 D_1
electron-phonon interaction ...
Gaussian Broadening: 0.005 Ry, ngauss= 0
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
lambda( 1)= 0.0004 gamma= 0.01 GHz
lambda( 2)= 0.0004 gamma= 0.01 GHz
lambda( 3)= 0.0021 gamma= 0.11 GHz
Gaussian Broadening: 0.010 Ry, ngauss= 0
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
lambda( 1)= 0.0593 gamma= 1.88 GHz
lambda( 2)= 0.0593 gamma= 1.88 GHz
lambda( 3)= 0.0605 gamma= 4.56 GHz
Gaussian Broadening: 0.015 Ry, ngauss= 0
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
lambda( 1)= 0.1028 gamma= 3.68 GHz
lambda( 2)= 0.1028 gamma= 3.68 GHz
lambda( 3)= 0.0888 gamma= 7.56 GHz
Gaussian Broadening: 0.020 Ry, ngauss= 0
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
lambda( 1)= 0.1112 gamma= 4.21 GHz
lambda( 2)= 0.1112 gamma= 4.21 GHz
lambda( 3)= 0.1107 gamma= 9.98 GHz
Gaussian Broadening: 0.025 Ry, ngauss= 0
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
lambda( 1)= 0.1150 gamma= 4.51 GHz
lambda( 2)= 0.1150 gamma= 4.51 GHz
lambda( 3)= 0.1419 gamma= 13.25 GHz
Gaussian Broadening: 0.030 Ry, ngauss= 0
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
lambda( 1)= 0.1210 gamma= 4.88 GHz
lambda( 2)= 0.1210 gamma= 4.88 GHz
lambda( 3)= 0.1719 gamma= 16.50 GHz
Gaussian Broadening: 0.035 Ry, ngauss= 0
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
lambda( 1)= 0.1287 gamma= 5.32 GHz
lambda( 2)= 0.1287 gamma= 5.32 GHz
lambda( 3)= 0.1953 gamma= 19.22 GHz
Gaussian Broadening: 0.040 Ry, ngauss= 0
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV
lambda( 1)= 0.1366 gamma= 5.77 GHz
lambda( 2)= 0.1366 gamma= 5.77 GHz
lambda( 3)= 0.2129 gamma= 21.40 GHz
Gaussian Broadening: 0.045 Ry, ngauss= 0
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
lambda( 1)= 0.1439 gamma= 6.19 GHz
lambda( 2)= 0.1439 gamma= 6.19 GHz
lambda( 3)= 0.2263 gamma= 23.15 GHz
Gaussian Broadening: 0.050 Ry, ngauss= 0
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
lambda( 1)= 0.1500 gamma= 6.54 GHz
lambda( 2)= 0.1500 gamma= 6.54 GHz
lambda( 3)= 0.2365 gamma= 24.55 GHz
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.500000000 0.000000000
2 0.000000000 -0.500000000 0.000000000
3 0.500000000 0.000000000 0.000000000
4 0.000000000 0.000000000 0.500000000
5 0.000000000 0.000000000 -0.500000000
6 -0.500000000 0.000000000 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 30 30 15 216 216 84
Max 31 31 16 218 218 87
Sum 121 121 61 869 869 339
Title:
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.12Mb
Estimated total allocated dynamical RAM > 0.47Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_5/aluminum.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 13.5
total cpu time spent up to now is 6.7 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 8.1776 ev
Writing output data file aluminum.save
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 )
Computing dynamical matrix for
q = ( 0.7500000 -0.2500000 0.7500000 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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
Mode symmetry, C_s (m) point group:
Atomic displacements:
There are 3 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
Alpha used in Ewald sum = 0.7000
PHONON : 16.16s CPU 17.80s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 18.0 secs av.it.: 4.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-04
iter # 2 total cpu time : 18.3 secs av.it.: 5.4
thresh= 1.250E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-04
iter # 3 total cpu time : 18.5 secs av.it.: 4.7
thresh= 1.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-07
iter # 4 total cpu time : 18.7 secs av.it.: 5.7
thresh= 3.343E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.666E-09
iter # 5 total cpu time : 18.9 secs av.it.: 5.6
thresh= 5.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-10
iter # 6 total cpu time : 19.1 secs av.it.: 5.6
thresh= 1.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-12
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 19.6 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.262E-05
iter # 2 total cpu time : 19.8 secs av.it.: 5.7
thresh= 5.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-05
iter # 3 total cpu time : 20.0 secs av.it.: 5.0
thresh= 5.965E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.597E-07
iter # 4 total cpu time : 20.3 secs av.it.: 5.4
thresh= 6.780E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-09
iter # 5 total cpu time : 20.5 secs av.it.: 5.7
thresh= 4.457E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.539E-11
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 21.0 secs av.it.: 3.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.876E-07
iter # 2 total cpu time : 21.2 secs av.it.: 5.4
thresh= 6.983E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-08
iter # 3 total cpu time : 21.4 secs av.it.: 4.8
thresh= 1.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.339E-10
iter # 4 total cpu time : 21.6 secs av.it.: 4.9
thresh= 3.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-14
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 24
List of q in the star:
1 0.750000000 -0.250000000 0.750000000
2 0.750000000 -0.250000000 -0.750000000
3 -0.750000000 -0.250000000 -0.750000000
4 -0.750000000 -0.250000000 0.750000000
5 -0.750000000 0.250000000 -0.750000000
6 -0.250000000 0.750000000 -0.750000000
7 -0.750000000 0.750000000 -0.250000000
8 0.750000000 0.250000000 0.750000000
9 -0.750000000 0.250000000 0.750000000
10 0.750000000 0.250000000 -0.750000000
11 -0.750000000 0.750000000 0.250000000
12 -0.250000000 0.750000000 0.750000000
13 0.250000000 0.750000000 -0.750000000
14 -0.250000000 -0.750000000 -0.750000000
15 0.750000000 0.750000000 -0.250000000
16 0.750000000 -0.750000000 0.250000000
17 -0.750000000 -0.750000000 -0.250000000
18 0.250000000 -0.750000000 0.750000000
19 -0.750000000 -0.750000000 0.250000000
20 0.250000000 0.750000000 0.750000000
21 -0.250000000 -0.750000000 0.750000000
22 0.750000000 0.750000000 0.250000000
23 0.250000000 -0.750000000 -0.750000000
24 0.750000000 -0.750000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 -0.250000000 0.750000000 )
**************************************************************************
freq ( 1) = 5.392336 [THz] = 179.868957 [cm-1]
freq ( 2) = 6.727093 [THz] = 224.391665 [cm-1]
freq ( 3) = 8.791383 [THz] = 293.248982 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 179.9 [cm-1] --> A''
freq ( 2 - 2) = 224.4 [cm-1] --> A'
freq ( 3 - 3) = 293.2 [cm-1] --> A'
electron-phonon interaction ...
Gaussian Broadening: 0.005 Ry, ngauss= 0
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
lambda( 1)= 0.0085 gamma= 0.32 GHz
lambda( 2)= 0.0210 gamma= 1.22 GHz
lambda( 3)= 0.0282 gamma= 2.79 GHz
Gaussian Broadening: 0.010 Ry, ngauss= 0
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
lambda( 1)= 0.0619 gamma= 3.23 GHz
lambda( 2)= 0.1351 gamma= 10.99 GHz
lambda( 3)= 0.2006 gamma= 27.86 GHz
Gaussian Broadening: 0.015 Ry, ngauss= 0
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
lambda( 1)= 0.0789 gamma= 4.65 GHz
lambda( 2)= 0.1337 gamma= 12.27 GHz
lambda( 3)= 0.2248 gamma= 35.23 GHz
Gaussian Broadening: 0.020 Ry, ngauss= 0
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
lambda( 1)= 0.0854 gamma= 5.34 GHz
lambda( 2)= 0.1171 gamma= 11.39 GHz
lambda( 3)= 0.2243 gamma= 37.24 GHz
Gaussian Broadening: 0.025 Ry, ngauss= 0
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
lambda( 1)= 0.0863 gamma= 5.58 GHz
lambda( 2)= 0.1046 gamma= 10.54 GHz
lambda( 3)= 0.2160 gamma= 37.14 GHz
Gaussian Broadening: 0.030 Ry, ngauss= 0
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
lambda( 1)= 0.0867 gamma= 5.77 GHz
lambda( 2)= 0.0977 gamma= 10.12 GHz
lambda( 3)= 0.2082 gamma= 36.81 GHz
Gaussian Broadening: 0.035 Ry, ngauss= 0
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
lambda( 1)= 0.0876 gamma= 5.97 GHz
lambda( 2)= 0.0948 gamma= 10.05 GHz
lambda( 3)= 0.2033 gamma= 36.84 GHz
Gaussian Broadening: 0.040 Ry, ngauss= 0
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV
lambda( 1)= 0.0889 gamma= 6.19 GHz
lambda( 2)= 0.0942 gamma= 10.21 GHz
lambda( 3)= 0.2011 gamma= 37.23 GHz
Gaussian Broadening: 0.045 Ry, ngauss= 0
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
lambda( 1)= 0.0905 gamma= 6.41 GHz
lambda( 2)= 0.0950 gamma= 10.48 GHz
lambda( 3)= 0.2009 gamma= 37.85 GHz
Gaussian Broadening: 0.050 Ry, ngauss= 0
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
lambda( 1)= 0.0919 gamma= 6.61 GHz
lambda( 2)= 0.0963 gamma= 10.78 GHz
lambda( 3)= 0.2017 gamma= 38.54 GHz
Number of q in the star = 24
List of q in the star:
1 0.750000000 -0.250000000 0.750000000
2 0.750000000 -0.250000000 -0.750000000
3 -0.750000000 -0.250000000 -0.750000000
4 -0.750000000 -0.250000000 0.750000000
5 -0.750000000 0.250000000 -0.750000000
6 -0.250000000 0.750000000 -0.750000000
7 -0.750000000 0.750000000 -0.250000000
8 0.750000000 0.250000000 0.750000000
9 -0.750000000 0.250000000 0.750000000
10 0.750000000 0.250000000 -0.750000000
11 -0.750000000 0.750000000 0.250000000
12 -0.250000000 0.750000000 0.750000000
13 0.250000000 0.750000000 -0.750000000
14 -0.250000000 -0.750000000 -0.750000000
15 0.750000000 0.750000000 -0.250000000
16 0.750000000 -0.750000000 0.250000000
17 -0.750000000 -0.750000000 -0.250000000
18 0.250000000 -0.750000000 0.750000000
19 -0.750000000 -0.750000000 0.250000000
20 0.250000000 0.750000000 0.750000000
21 -0.250000000 -0.750000000 0.750000000
22 0.750000000 0.750000000 0.250000000
23 0.250000000 -0.750000000 -0.750000000
24 0.750000000 -0.750000000 -0.250000000
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 30 30 15 217 217 76
Max 31 31 16 218 218 77
Sum 121 121 61 869 869 307
Title:
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.12Mb
Estimated total allocated dynamical RAM > 0.47Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_6/aluminum.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 13.5
total cpu time spent up to now is 8.9 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 8.1776 ev
Writing output data file aluminum.save
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 )
Computing dynamical matrix for
q = ( 0.5000000 0.0000000 0.5000000 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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
Mode symmetry, C_2v (mm2) point group:
Atomic displacements:
There are 3 irreducible representations
Representation 1 1 modes -A_1 D_1 S_1 To be done
Representation 2 1 modes -B_1 D_3 S_3 To be done
Representation 3 1 modes -B_2 D_4 S_4 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 22.96s CPU 25.48s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 25.6 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-04
iter # 2 total cpu time : 25.7 secs av.it.: 4.9
thresh= 2.414E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-03
iter # 3 total cpu time : 25.8 secs av.it.: 4.1
thresh= 4.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.208E-08
iter # 4 total cpu time : 26.0 secs av.it.: 5.9
thresh= 2.051E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-09
iter # 5 total cpu time : 26.1 secs av.it.: 5.4
thresh= 3.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.511E-11
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 26.4 secs av.it.: 3.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-07
iter # 2 total cpu time : 26.5 secs av.it.: 5.2
thresh= 4.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-08
iter # 3 total cpu time : 26.6 secs av.it.: 5.0
thresh= 1.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-10
iter # 4 total cpu time : 26.7 secs av.it.: 5.2
thresh= 1.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 27.0 secs av.it.: 3.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-06
iter # 2 total cpu time : 27.1 secs av.it.: 5.4
thresh= 2.239E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.310E-07
iter # 3 total cpu time : 27.3 secs av.it.: 5.3
thresh= 5.753E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-09
iter # 4 total cpu time : 27.4 secs av.it.: 5.2
thresh= 5.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.745E-12
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 -0.500000000 0.000000000 -0.500000000
4 0.500000000 0.000000000 -0.500000000
5 0.000000000 0.500000000 -0.500000000
6 -0.500000000 0.500000000 0.000000000
7 0.000000000 0.500000000 0.500000000
8 0.000000000 -0.500000000 -0.500000000
9 0.500000000 0.500000000 0.000000000
10 0.500000000 -0.500000000 0.000000000
11 -0.500000000 -0.500000000 0.000000000
12 0.000000000 -0.500000000 0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.500000000 )
**************************************************************************
freq ( 1) = 4.864075 [THz] = 162.248094 [cm-1]
freq ( 2) = 6.528731 [THz] = 217.775011 [cm-1]
freq ( 3) = 8.467305 [THz] = 282.438904 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 162.2 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 217.8 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 282.4 [cm-1] --> A_1 D_1 S_1
electron-phonon interaction ...
Gaussian Broadening: 0.005 Ry, ngauss= 0
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
lambda( 1)= 0.0231 gamma= 0.70 GHz
lambda( 2)= 0.0561 gamma= 3.06 GHz
lambda( 3)= 1.3275 gamma= 121.72 GHz
Gaussian Broadening: 0.010 Ry, ngauss= 0
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
lambda( 1)= 0.0651 gamma= 2.77 GHz
lambda( 2)= 0.0805 gamma= 6.17 GHz
lambda( 3)= 0.8798 gamma= 113.35 GHz
Gaussian Broadening: 0.015 Ry, ngauss= 0
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
lambda( 1)= 0.0533 gamma= 2.56 GHz
lambda( 2)= 0.1119 gamma= 9.67 GHz
lambda( 3)= 0.5477 gamma= 79.62 GHz
Gaussian Broadening: 0.020 Ry, ngauss= 0
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
lambda( 1)= 0.0426 gamma= 2.16 GHz
lambda( 2)= 0.1260 gamma= 11.53 GHz
lambda( 3)= 0.3883 gamma= 59.81 GHz
Gaussian Broadening: 0.025 Ry, ngauss= 0
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
lambda( 1)= 0.0363 gamma= 1.91 GHz
lambda( 2)= 0.1256 gamma= 11.91 GHz
lambda( 3)= 0.3073 gamma= 49.02 GHz
Gaussian Broadening: 0.030 Ry, ngauss= 0
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
lambda( 1)= 0.0334 gamma= 1.81 GHz
lambda( 2)= 0.1249 gamma= 12.18 GHz
lambda( 3)= 0.2655 gamma= 43.55 GHz
Gaussian Broadening: 0.035 Ry, ngauss= 0
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
lambda( 1)= 0.0324 gamma= 1.80 GHz
lambda( 2)= 0.1264 gamma= 12.63 GHz
lambda( 3)= 0.2437 gamma= 40.96 GHz
Gaussian Broadening: 0.040 Ry, ngauss= 0
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV
lambda( 1)= 0.0323 gamma= 1.83 GHz
lambda( 2)= 0.1290 gamma= 13.16 GHz
lambda( 3)= 0.2317 gamma= 39.79 GHz
Gaussian Broadening: 0.045 Ry, ngauss= 0
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
lambda( 1)= 0.0325 gamma= 1.87 GHz
lambda( 2)= 0.1316 gamma= 13.68 GHz
lambda( 3)= 0.2246 gamma= 39.25 GHz
Gaussian Broadening: 0.050 Ry, ngauss= 0
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
lambda( 1)= 0.0329 gamma= 1.92 GHz
lambda( 2)= 0.1338 gamma= 14.10 GHz
lambda( 3)= 0.2196 gamma= 38.94 GHz
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 -0.500000000 0.000000000 -0.500000000
4 0.500000000 0.000000000 -0.500000000
5 0.000000000 0.500000000 -0.500000000
6 -0.500000000 0.500000000 0.000000000
7 0.000000000 0.500000000 0.500000000
8 0.000000000 -0.500000000 -0.500000000
9 0.500000000 0.500000000 0.000000000
10 0.500000000 -0.500000000 0.000000000
11 -0.500000000 -0.500000000 0.000000000
12 0.000000000 -0.500000000 0.500000000
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 30 30 15 216 216 82
Max 31 31 16 218 218 83
Sum 121 121 61 869 869 331
Title:
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.12Mb
Estimated total allocated dynamical RAM > 0.47Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_7/aluminum.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 13.3
total cpu time spent up to now is 9.9 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 8.1776 ev
Writing output data file aluminum.save
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 )
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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
Mode symmetry, D_4h(4/mmm) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_2u X_4' M_4' To be done
Representation 2 2 modes -E_u X_5' M_5' To be done
Alpha used in Ewald sum = 0.7000
PHONON : 26.92s CPU 29.93s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 30.0 secs av.it.: 3.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05
iter # 2 total cpu time : 30.0 secs av.it.: 5.1
thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05
iter # 3 total cpu time : 30.1 secs av.it.: 4.9
thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-09
iter # 4 total cpu time : 30.1 secs av.it.: 5.1
thresh= 6.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-11
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 30.3 secs av.it.: 3.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07
iter # 2 total cpu time : 30.4 secs av.it.: 5.9
thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-09
iter # 3 total cpu time : 30.5 secs av.it.: 5.5
thresh= 6.266E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10
iter # 4 total cpu time : 30.6 secs av.it.: 5.4
thresh= 1.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-14
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 -1.000000000 0.000000000 0.000000000
3 0.000000000 0.000000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.062697 [THz] = 202.229809 [cm-1]
freq ( 2) = 6.062697 [THz] = 202.229809 [cm-1]
freq ( 3) = 9.881070 [THz] = 329.597010 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 202.2 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 329.6 [cm-1] --> A_2u X_4' M_4'
electron-phonon interaction ...
Gaussian Broadening: 0.005 Ry, ngauss= 0
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
lambda( 1)= 0.0244 gamma= 1.15 GHz
lambda( 2)= 0.0244 gamma= 1.15 GHz
lambda( 3)= 0.0002 gamma= 0.02 GHz
Gaussian Broadening: 0.010 Ry, ngauss= 0
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
lambda( 1)= 0.1849 gamma= 12.21 GHz
lambda( 2)= 0.1833 gamma= 12.11 GHz
lambda( 3)= 0.0909 gamma= 15.95 GHz
Gaussian Broadening: 0.015 Ry, ngauss= 0
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
lambda( 1)= 0.1777 gamma= 13.24 GHz
lambda( 2)= 0.1681 gamma= 12.53 GHz
lambda( 3)= 0.1880 gamma= 37.21 GHz
Gaussian Broadening: 0.020 Ry, ngauss= 0
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
lambda( 1)= 0.1597 gamma= 12.61 GHz
lambda( 2)= 0.1445 gamma= 11.41 GHz
lambda( 3)= 0.2032 gamma= 42.62 GHz
Gaussian Broadening: 0.025 Ry, ngauss= 0
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
lambda( 1)= 0.1482 gamma= 12.12 GHz
lambda( 2)= 0.1312 gamma= 10.73 GHz
lambda( 3)= 0.1871 gamma= 40.65 GHz
Gaussian Broadening: 0.030 Ry, ngauss= 0
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
lambda( 1)= 0.1396 gamma= 11.74 GHz
lambda( 2)= 0.1229 gamma= 10.34 GHz
lambda( 3)= 0.1681 gamma= 37.55 GHz
Gaussian Broadening: 0.035 Ry, ngauss= 0
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
lambda( 1)= 0.1327 gamma= 11.44 GHz
lambda( 2)= 0.1169 gamma= 10.07 GHz
lambda( 3)= 0.1551 gamma= 35.49 GHz
Gaussian Broadening: 0.040 Ry, ngauss= 0
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV
lambda( 1)= 0.1273 gamma= 11.21 GHz
lambda( 2)= 0.1124 gamma= 9.89 GHz
lambda( 3)= 0.1484 gamma= 34.70 GHz
Gaussian Broadening: 0.045 Ry, ngauss= 0
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
lambda( 1)= 0.1234 gamma= 11.06 GHz
lambda( 2)= 0.1092 gamma= 9.78 GHz
lambda( 3)= 0.1458 gamma= 34.72 GHz
Gaussian Broadening: 0.050 Ry, ngauss= 0
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
lambda( 1)= 0.1207 gamma= 10.97 GHz
lambda( 2)= 0.1071 gamma= 9.73 GHz
lambda( 3)= 0.1455 gamma= 35.12 GHz
Number of q in the star = 3
List of q in the star:
1 0.000000000 -1.000000000 0.000000000
2 -1.000000000 0.000000000 0.000000000
3 0.000000000 0.000000000 -1.000000000
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 30 30 15 216 216 82
Max 31 31 16 218 218 83
Sum 121 121 61 869 869 331
Title:
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.12Mb
Estimated total allocated dynamical RAM > 0.47Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/aluminum.q_8/aluminum.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 13.3
total cpu time spent up to now is 11.0 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 8.1776 ev
Writing output data file aluminum.save
Electron-phonon coefficients for Al
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 )
Computing dynamical matrix for
q = ( -0.5000000 -1.0000000 0.0000000 )
8 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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
Mode symmetry, D_2d (-42m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -B_2 X_3 W_2 To be done
Representation 2 2 modes -E X_5 W_3 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 30.07s CPU 33.35s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 33.4 secs av.it.: 3.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.363E-06
iter # 2 total cpu time : 33.5 secs av.it.: 5.5
thresh= 2.892E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-06
iter # 3 total cpu time : 33.6 secs av.it.: 5.4
thresh= 1.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-09
iter # 4 total cpu time : 33.6 secs av.it.: 5.3
thresh= 5.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.815E-12
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 33.9 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.840E-06
iter # 2 total cpu time : 34.0 secs av.it.: 5.9
thresh= 2.200E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-06
iter # 3 total cpu time : 34.1 secs av.it.: 5.8
thresh= 1.015E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.253E-10
iter # 4 total cpu time : 34.3 secs av.it.: 5.8
thresh= 3.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.860E-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 -1.000000000 -0.500000000 0.000000000
6 0.000000000 -0.500000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( -0.500000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.453881 [THz] = 215.278296 [cm-1]
freq ( 2) = 7.605739 [THz] = 253.700152 [cm-1]
freq ( 3) = 7.605739 [THz] = 253.700152 [cm-1]
**************************************************************************
Mode symmetry, D_2d (-42m) point group:
freq ( 1 - 1) = 215.3 [cm-1] --> B_2 X_3 W_2
freq ( 2 - 3) = 253.7 [cm-1] --> E X_5 W_3
electron-phonon interaction ...
Gaussian Broadening: 0.005 Ry, ngauss= 0
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
lambda( 1)= 0.0002 gamma= 0.01 GHz
lambda( 2)= 0.0004 gamma= 0.03 GHz
lambda( 3)= 0.0004 gamma= 0.03 GHz
Gaussian Broadening: 0.010 Ry, ngauss= 0
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
lambda( 1)= 0.0330 gamma= 2.47 GHz
lambda( 2)= 0.0635 gamma= 6.60 GHz
lambda( 3)= 0.0631 gamma= 6.55 GHz
Gaussian Broadening: 0.015 Ry, ngauss= 0
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
lambda( 1)= 0.0685 gamma= 5.79 GHz
lambda( 2)= 0.1081 gamma= 12.68 GHz
lambda( 3)= 0.1074 gamma= 12.60 GHz
Gaussian Broadening: 0.020 Ry, ngauss= 0
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
lambda( 1)= 0.0740 gamma= 6.62 GHz
lambda( 2)= 0.1144 gamma= 14.21 GHz
lambda( 3)= 0.1141 gamma= 14.17 GHz
Gaussian Broadening: 0.025 Ry, ngauss= 0
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
lambda( 1)= 0.0718 gamma= 6.65 GHz
lambda( 2)= 0.1157 gamma= 14.89 GHz
lambda( 3)= 0.1158 gamma= 14.91 GHz
Gaussian Broadening: 0.030 Ry, ngauss= 0
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
lambda( 1)= 0.0695 gamma= 6.63 GHz
lambda( 2)= 0.1197 gamma= 15.85 GHz
lambda( 3)= 0.1201 gamma= 15.90 GHz
Gaussian Broadening: 0.035 Ry, ngauss= 0
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
lambda( 1)= 0.0687 gamma= 6.71 GHz
lambda( 2)= 0.1268 gamma= 17.20 GHz
lambda( 3)= 0.1273 gamma= 17.27 GHz
Gaussian Broadening: 0.040 Ry, ngauss= 0
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299955 eV
lambda( 1)= 0.0694 gamma= 6.92 GHz
lambda( 2)= 0.1358 gamma= 18.82 GHz
lambda( 3)= 0.1364 gamma= 18.89 GHz
Gaussian Broadening: 0.045 Ry, ngauss= 0
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
lambda( 1)= 0.0712 gamma= 7.23 GHz
lambda( 2)= 0.1453 gamma= 20.49 GHz
lambda( 3)= 0.1458 gamma= 20.56 GHz
Gaussian Broadening: 0.050 Ry, ngauss= 0
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
lambda( 1)= 0.0735 gamma= 7.57 GHz
lambda( 2)= 0.1539 gamma= 22.02 GHz
lambda( 3)= 0.1544 gamma= 22.09 GHz
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 -1.000000000 -0.500000000 0.000000000
6 0.000000000 -0.500000000 -1.000000000
init_run : 0.03s CPU 0.05s WALL ( 7 calls)
electrons : 8.11s CPU 9.06s WALL ( 7 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
potinit : 0.00s CPU 0.01s WALL ( 7 calls)
Called by electrons:
c_bands : 8.10s CPU 9.04s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.17s CPU 0.19s WALL ( 18420 calls)
cegterg : 7.62s CPU 8.44s WALL ( 1847 calls)
Called by sum_band:
Called by *egterg:
h_psi : 7.18s CPU 8.43s WALL ( 96516 calls)
g_psi : 0.06s CPU 0.04s WALL ( 23871 calls)
cdiaghg : 3.09s CPU 3.42s WALL ( 25637 calls)
Called by h_psi:
h_psi:pot : 7.02s CPU 8.25s WALL ( 96516 calls)
h_psi:calbec : 0.55s CPU 0.69s WALL ( 96516 calls)
vloc_psi : 6.00s CPU 7.03s WALL ( 96516 calls)
add_vuspsi : 0.18s CPU 0.23s WALL ( 96516 calls)
General routines
calbec : 0.80s CPU 1.00s WALL ( 185641 calls)
fft : 0.02s CPU 0.02s WALL ( 344 calls)
ffts : 0.04s CPU 0.04s WALL ( 2839 calls)
fftw : 6.50s CPU 7.80s WALL ( 605934 calls)
davcio : 0.18s CPU 0.26s WALL ( 68861 calls)
Parallel routines
fft_scatter : 2.67s CPU 3.17s WALL ( 609117 calls)
PHONON : 32.49s CPU 35.98s WALL
INITIALIZATION:
phq_setup : 0.02s CPU 0.03s WALL ( 8 calls)
phq_init : 0.10s CPU 0.14s WALL ( 8 calls)
phq_init : 0.10s CPU 0.14s WALL ( 8 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 8 calls)
init_us_1 : 0.02s CPU 0.01s WALL ( 8 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.04s CPU 0.08s WALL ( 8 calls)
phqscf : 9.42s CPU 11.47s WALL ( 8 calls)
dynmatrix : 0.02s CPU 0.02s WALL ( 8 calls)
phqscf : 9.42s CPU 11.47s WALL ( 8 calls)
solve_linter : 9.26s CPU 11.28s WALL ( 17 calls)
drhodv : 0.12s CPU 0.15s WALL ( 17 calls)
dynmat0 : 0.04s CPU 0.08s WALL ( 8 calls)
dynmat_us : 0.04s CPU 0.07s WALL ( 8 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 8 calls)
dynmat_us : 0.04s CPU 0.07s WALL ( 8 calls)
phqscf : 9.42s CPU 11.47s WALL ( 8 calls)
solve_linter : 9.26s CPU 11.28s WALL ( 17 calls)
solve_linter : 9.26s CPU 11.28s WALL ( 17 calls)
dvqpsi_us : 0.52s CPU 0.64s WALL ( 2736 calls)
ortho : 0.15s CPU 0.16s WALL ( 12020 calls)
cgsolve : 5.24s CPU 6.47s WALL ( 12020 calls)
incdrhoscf : 0.49s CPU 0.68s WALL ( 12020 calls)
vpsifft : 0.34s CPU 0.56s WALL ( 9284 calls)
dv_of_drho : 0.02s CPU 0.02s WALL ( 98 calls)
mix_pot : 0.01s CPU 0.01s WALL ( 74 calls)
ef_shift : 0.00s CPU 0.00s WALL ( 4 calls)
localdos : 0.00s CPU 0.00s WALL ( 1 calls)
psymdvscf : 0.18s CPU 0.20s WALL ( 74 calls)
dvqpsi_us : 0.52s CPU 0.64s WALL ( 2736 calls)
dvqpsi_us_on : 0.07s CPU 0.07s WALL ( 2736 calls)
cgsolve : 5.24s CPU 6.47s WALL ( 12020 calls)
ch_psi : 4.61s CPU 5.72s WALL ( 69032 calls)
ch_psi : 4.61s CPU 5.72s WALL ( 69032 calls)
h_psi : 7.18s CPU 8.43s WALL ( 96516 calls)
last : 0.75s CPU 0.89s WALL ( 69032 calls)
h_psi : 7.18s CPU 8.43s WALL ( 96516 calls)
add_vuspsi : 0.18s CPU 0.23s WALL ( 96516 calls)
incdrhoscf : 0.49s CPU 0.68s WALL ( 12020 calls)
General routines
calbec : 0.80s CPU 1.00s WALL ( 185641 calls)
fft : 0.02s CPU 0.02s WALL ( 344 calls)
ffts : 0.04s CPU 0.04s WALL ( 2839 calls)
fftw : 6.50s CPU 7.80s WALL ( 605934 calls)
davcio : 0.18s CPU 0.26s WALL ( 68861 calls)
write_rec : 0.10s CPU 0.14s WALL ( 91 calls)
PHONON : 32.49s CPU 35.98s WALL
This run was terminated on: 10:43:43 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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