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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:23
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, single mode
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= 256
Number of k-points >= 100: set verbosity='high' to print them.
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 1.3 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
highest occupied level (ev): 5.9568
Writing output data file silicon.save
phonons of si at X, single mode
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 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 189.7462 ( 683 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 256
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 6 irreducible representations
Representation 1 1 modes - Not done in this run
Representation 2 1 modes - Not done in this run
Representation 3 1 modes - To be done
Representation 4 1 modes - Not done in this run
Representation 5 1 modes - Not done in this run
Representation 6 1 modes - Not done in this run
Compute atoms: 1,
Alpha used in Ewald sum = 0.7000
PHONON : 1.61s CPU 1.73s WALL
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 2.0 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.813E-06
iter # 2 total cpu time : 2.4 secs av.it.: 8.6
thresh= 2.795E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-06
iter # 3 total cpu time : 2.8 secs av.it.: 8.2
thresh= 1.463E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.103E-10
iter # 4 total cpu time : 3.2 secs av.it.: 8.2
thresh= 2.665E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-11
iter # 5 total cpu time : 3.6 secs av.it.: 8.0
thresh= 3.435E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-14
iter # 6 total cpu time : 4.0 secs av.it.: 8.5
thresh= 1.447E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.134E-16
End of self-consistent calculation
Convergence has been achieved
Dynamical matrix:
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 0.244348 0.000000
3 4 0.000000 0.000000
3 5 -0.202438 -0.000000
3 6 -0.000000 -0.000000
PHONON : 3.62s CPU 4.01s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.05s CPU 0.05s WALL ( 1 calls)
phq_init : 0.05s CPU 0.05s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.00s CPU 0.01s WALL ( 2 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls)
phqscf : 2.00s CPU 2.28s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 2.00s CPU 2.28s WALL ( 1 calls)
solve_linter : 1.99s CPU 2.27s WALL ( 1 calls)
drhodv : 0.01s CPU 0.01s WALL ( 1 calls)
dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls)
dynmat_us : 0.02s CPU 0.03s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.02s CPU 0.03s WALL ( 1 calls)
phqscf : 2.00s CPU 2.28s WALL ( 1 calls)
solve_linter : 1.99s CPU 2.27s WALL ( 1 calls)
solve_linter : 1.99s CPU 2.27s WALL ( 1 calls)
dvqpsi_us : 0.04s CPU 0.04s WALL ( 128 calls)
ortho : 0.02s CPU 0.01s WALL ( 768 calls)
cgsolve : 1.61s CPU 1.85s WALL ( 768 calls)
incdrhoscf : 0.19s CPU 0.15s WALL ( 768 calls)
vpsifft : 0.10s CPU 0.13s WALL ( 640 calls)
dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_pot : 0.00s CPU 0.00s WALL ( 6 calls)
psymdvscf : 0.00s CPU 0.01s WALL ( 6 calls)
dvqpsi_us : 0.04s CPU 0.04s WALL ( 128 calls)
dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 128 calls)
cgsolve : 1.61s CPU 1.85s WALL ( 768 calls)
ch_psi : 1.49s CPU 1.73s WALL ( 6778 calls)
ch_psi : 1.49s CPU 1.73s WALL ( 6778 calls)
h_psi : 1.91s CPU 2.21s WALL ( 10250 calls)
last : 0.22s CPU 0.23s WALL ( 6778 calls)
h_psi : 1.91s CPU 2.21s WALL ( 10250 calls)
add_vuspsi : 0.10s CPU 0.10s WALL ( 10250 calls)
incdrhoscf : 0.19s CPU 0.15s WALL ( 768 calls)
General routines
calbec : 0.28s CPU 0.27s WALL ( 18820 calls)
fft : 0.00s CPU 0.00s WALL ( 25 calls)
ffts : 0.01s CPU 0.00s WALL ( 134 calls)
fftw : 1.52s CPU 1.85s WALL ( 88300 calls)
davcio : 0.02s CPU 0.03s WALL ( 4518 calls)
write_rec : 0.01s CPU 0.01s WALL ( 7 calls)
PHONON : 3.62s CPU 4.02s WALL
This run was terminated on: 0: 1:27 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
