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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:20
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/silicon.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 63 63 21 682 682 132
Max 64 64 22 686 686 135
Sum 253 253 85 2733 2733 531
Calculation of q = 1.0000000 0.0000000 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 63 63 27 682 682 181
Max 64 64 28 686 686 182
Sum 253 253 109 2733 2733 725
Title:
phonons of si at X
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.200000 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 Si read from file:
./Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08000 Si( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000
k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000
k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000
k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000
k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000
k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000
k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000
k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000
k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000
k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000
k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000
k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000
k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000
k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000
k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000
k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000
k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000
k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000
k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000
k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000
k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000
k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000
k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.26Mb
Estimated total allocated dynamical RAM > 1.05Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/silicon.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 0.2 secs
End of band structure calculation
k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev):
-5.6039 4.6467 5.9568 5.9568
k = 1.1250 0.1250 0.1250 ( 343 PWs) bands (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
-5.0584 3.0175 4.9012 4.9910
k = 1.1250 0.1250 0.3750 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
-3.9883 1.3106 3.5165 3.9919
k = 1.1250 0.1250 0.6250 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 1.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
-4.5395 1.5909 3.8905 5.4637
k = 1.1250 0.3750 0.3750 ( 344 PWs) bands (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.1250 0.3750 0.8750 ( 337 PWs) bands (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 1.1250 0.6250 0.6250 ( 341 PWs) bands (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
-4.0849 0.2304 5.1432 5.1432
k = 1.3750 0.3750 0.3750 ( 343 PWs) bands (ev):
-3.3346 -0.5842 3.9340 4.6556
k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
-3.3346 -0.5842 3.9340 4.6556
k = 1.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
-3.3346 -0.5842 3.9340 4.6556
k = 0.3750 0.1250 0.1250 ( 338 PWs) bands (ev):
-5.0584 3.0175 4.9012 4.9910
k = 1.3750 0.1250 0.1250 ( 337 PWs) bands (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.6250 0.1250 0.1250 ( 337 PWs) bands (ev):
-3.9883 1.3106 3.5165 3.9919
k = 1.6250 0.1250 0.1250 ( 338 PWs) bands (ev):
-5.0584 3.0175 4.9012 4.9910
k = 0.8750 0.1250 0.1250 ( 343 PWs) bands (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 1.8750 0.1250 0.1250 ( 335 PWs) bands (ev):
-5.6039 4.6467 5.9568 5.9568
k = 0.3750 0.3750 0.1250 ( 341 PWs) bands (ev):
-4.5395 1.5909 3.8905 5.4637
k = 1.3750 0.3750 0.1250 ( 340 PWs) bands (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.3750 0.6250 0.1250 ( 340 PWs) bands (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.3750 0.6250 0.1250 ( 344 PWs) bands (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.6250 0.1250 0.3750 ( 340 PWs) bands (ev):
-3.5490 0.3751 2.8565 4.2745
k = 1.6250 0.1250 0.3750 ( 341 PWs) bands (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.3750 0.8750 0.1250 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.3750 0.8750 0.1250 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.8750 0.1250 0.3750 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 1.8750 0.1250 0.3750 ( 338 PWs) bands (ev):
-5.0584 3.0175 4.9012 4.9910
k = 0.6250 0.6250 0.1250 ( 344 PWs) bands (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 1.6250 0.6250 0.1250 ( 340 PWs) bands (ev):
-3.5490 0.3751 2.8565 4.2745
k = 0.6250 0.3750 0.3750 ( 343 PWs) bands (ev):
-3.3346 -0.5842 3.9340 4.6556
k = 1.6250 0.3750 0.3750 ( 350 PWs) bands (ev):
-4.0849 0.2304 5.1432 5.1432
highest occupied level (ev): 5.9568
Writing output data file silicon.save
phonons of si at X
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 18.0000 Ry
charge density cut-off = 72.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.20000 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 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 1.0000000 0.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 189.7462 ( 683 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000
k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000
k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000
k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000
k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000
k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000
k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000
k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000
k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000
k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000
k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000
k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000
k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000
k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000
k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000
k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000
k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000
k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000
k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000
k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000
k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000
k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000
k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000
k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000
k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000
k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000
k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000
k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000
k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000
k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000
k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000
k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000
k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000
PseudoPot. # 1 for Si read from file:
./Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Atomic displacements:
There are 3 irreducible representations
Representation 1 2 modes - To be done
Representation 2 2 modes - To be done
Representation 3 2 modes - To be done
Alpha used in Ewald sum = 0.7000
PHONON : 0.41s CPU 0.46s WALL
Representation # 1 modes # 1 2
Self-consistent Calculation
iter # 1 total cpu time : 0.6 secs av.it.: 4.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-08
iter # 2 total cpu time : 0.7 secs av.it.: 9.3
thresh= 1.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.484E-10
iter # 3 total cpu time : 0.8 secs av.it.: 8.7
thresh= 2.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.019E-11
iter # 4 total cpu time : 1.0 secs av.it.: 8.7
thresh= 4.494E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.443E-14
iter # 5 total cpu time : 1.1 secs av.it.: 9.4
thresh= 1.563E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.737E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 1.3 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.903E-06
iter # 2 total cpu time : 1.4 secs av.it.: 9.2
thresh= 1.975E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E-06
iter # 3 total cpu time : 1.5 secs av.it.: 8.7
thresh= 1.037E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-10
iter # 4 total cpu time : 1.7 secs av.it.: 8.6
thresh= 1.329E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.722E-12
iter # 5 total cpu time : 1.8 secs av.it.: 8.7
thresh= 1.312E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.435E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 1.9 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-05
iter # 2 total cpu time : 2.1 secs av.it.: 8.9
thresh= 4.315E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.536E-05
iter # 3 total cpu time : 2.2 secs av.it.: 8.2
thresh= 5.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.221E-09
iter # 4 total cpu time : 2.4 secs av.it.: 8.7
thresh= 7.226E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.485E-11
iter # 5 total cpu time : 2.5 secs av.it.: 8.5
thresh= 8.652E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.241E-12
iter # 6 total cpu time : 2.6 secs av.it.: 8.4
thresh= 1.497E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.112E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 1.000000000 0.000000000 0.000000000
2 0.000000000 0.000000000 1.000000000
3 0.000000000 1.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 4.209787 [THz] = 140.423393 [cm-1]
freq ( 2) = 4.209787 [THz] = 140.423393 [cm-1]
freq ( 3) = 12.237957 [THz] = 408.214304 [cm-1]
freq ( 4) = 12.237957 [THz] = 408.214304 [cm-1]
freq ( 5) = 13.745706 [THz] = 458.507388 [cm-1]
freq ( 6) = 13.745706 [THz] = 458.507388 [cm-1]
**************************************************************************
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.17s CPU 0.20s 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 : 0.17s CPU 0.20s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 460 calls)
cegterg : 0.14s CPU 0.17s WALL ( 40 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.25s CPU 1.37s WALL ( 6460 calls)
g_psi : 0.00s CPU 0.00s WALL ( 464 calls)
cdiaghg : 0.02s CPU 0.03s WALL ( 504 calls)
Called by h_psi:
h_psi:pot : 1.22s CPU 1.36s WALL ( 6460 calls)
h_psi:calbec : 0.09s CPU 0.10s WALL ( 6460 calls)
vloc_psi : 1.08s CPU 1.18s WALL ( 6460 calls)
add_vuspsi : 0.03s CPU 0.06s WALL ( 6460 calls)
General routines
calbec : 0.18s CPU 0.19s WALL ( 13056 calls)
fft : 0.00s CPU 0.01s WALL ( 103 calls)
ffts : 0.00s CPU 0.00s WALL ( 138 calls)
fftw : 1.06s CPU 1.21s WALL ( 57664 calls)
davcio : 0.00s CPU 0.02s WALL ( 2750 calls)
Parallel routines
fft_scatter : 0.33s CPU 0.47s WALL ( 57905 calls)
PHONON : 2.41s CPU 2.66s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.00s WALL ( 1 calls)
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 1.99s CPU 2.19s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 1.99s CPU 2.19s WALL ( 1 calls)
solve_linter : 1.98s CPU 2.17s WALL ( 3 calls)
drhodv : 0.01s CPU 0.01s WALL ( 3 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 : 1.99s CPU 2.19s WALL ( 1 calls)
solve_linter : 1.98s CPU 2.17s WALL ( 3 calls)
solve_linter : 1.98s CPU 2.17s WALL ( 3 calls)
dvqpsi_us : 0.04s CPU 0.04s WALL ( 120 calls)
ortho : 0.02s CPU 0.01s WALL ( 640 calls)
cgsolve : 1.44s CPU 1.61s WALL ( 640 calls)
incdrhoscf : 0.13s CPU 0.13s WALL ( 640 calls)
vpsifft : 0.10s CPU 0.11s WALL ( 520 calls)
dv_of_drho : 0.00s CPU 0.01s WALL ( 32 calls)
mix_pot : 0.01s CPU 0.01s WALL ( 16 calls)
psymdvscf : 0.20s CPU 0.20s WALL ( 16 calls)
dvqpsi_us : 0.04s CPU 0.04s WALL ( 120 calls)
dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 120 calls)
cgsolve : 1.44s CPU 1.61s WALL ( 640 calls)
ch_psi : 1.36s CPU 1.50s WALL ( 5916 calls)
ch_psi : 1.36s CPU 1.50s WALL ( 5916 calls)
h_psi : 1.25s CPU 1.37s WALL ( 6460 calls)
last : 0.18s CPU 0.21s WALL ( 5916 calls)
h_psi : 1.25s CPU 1.37s WALL ( 6460 calls)
add_vuspsi : 0.03s CPU 0.06s WALL ( 6460 calls)
incdrhoscf : 0.13s CPU 0.13s WALL ( 640 calls)
General routines
calbec : 0.18s CPU 0.19s WALL ( 13056 calls)
fft : 0.00s CPU 0.01s WALL ( 103 calls)
ffts : 0.00s CPU 0.00s WALL ( 138 calls)
fftw : 1.06s CPU 1.21s WALL ( 57664 calls)
davcio : 0.00s CPU 0.02s WALL ( 2750 calls)
write_rec : 0.02s CPU 0.03s WALL ( 19 calls)
PHONON : 2.41s CPU 2.66s WALL
This run was terminated on: 0: 1:22 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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