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Program PHONON v.6.3 starts on 29Aug2018 at 11:16:46
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 1 processors
MPI processes distributed on 1 nodes
Reading data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 151 151 55 1139 1139 283
Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
( 3 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.500000000 -0.500000000 0.500000000
3 0.000000000 -1.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 10.0000 Ry
charge density cut-off = 40.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 10.26200 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 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 106.7000 ( 1139 G-vectors) FFT grid: ( 16, 16, 16)
number of k points= 16
PseudoPot. # 1 for Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Mode symmetry, O_h (m-3m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes -T_2g G_25' G_5+ To be done
Representation 2 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 0.4000
PHONON : 0.41s CPU 0.27s WALL
Electric Fields Calculation
iter # 1 total cpu time : 0.9 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.471E-06
iter # 2 total cpu time : 1.1 secs av.it.: 8.8
thresh= 1.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.826E-08
iter # 3 total cpu time : 1.2 secs av.it.: 8.6
thresh= 2.971E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.064E-09
iter # 4 total cpu time : 1.3 secs av.it.: 8.6
thresh= 7.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.919E-11
iter # 5 total cpu time : 1.5 secs av.it.: 8.9
thresh= 5.403E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.888E-14
iter # 6 total cpu time : 1.6 secs av.it.: 8.0
thresh= 1.972E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.589E-15
End of electric fields calculation
Dielectric constant in cartesian axis
( 13.983486370 -0.000000000 -0.000000000 )
( -0.000000000 13.983486370 -0.000000000 )
( 0.000000000 0.000000000 13.983486370 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( -0.23421 -0.00000 0.00000 )
Ey ( -0.00000 -0.23421 0.00000 )
Ez ( 0.00000 -0.00000 -0.23421 )
atom 2 Si
Ex ( -0.23421 -0.00000 0.00000 )
Ey ( -0.00000 -0.23421 0.00000 )
Ez ( 0.00000 0.00000 -0.23421 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 2.0 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-07
iter # 2 total cpu time : 2.1 secs av.it.: 8.9
thresh= 4.863E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.230E-09
iter # 3 total cpu time : 2.3 secs av.it.: 8.7
thresh= 7.232E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.538E-10
iter # 4 total cpu time : 2.4 secs av.it.: 8.5
thresh= 1.593E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.121E-13
iter # 5 total cpu time : 2.6 secs av.it.: 9.0
thresh= 8.439E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-14
iter # 6 total cpu time : 2.8 secs av.it.: 8.5
thresh= 1.050E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.908E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 2.9 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-07
iter # 2 total cpu time : 3.1 secs av.it.: 9.1
thresh= 4.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.568E-09
iter # 3 total cpu time : 3.2 secs av.it.: 9.1
thresh= 8.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.410E-10
iter # 4 total cpu time : 3.4 secs av.it.: 9.1
thresh= 1.847E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.127E-13
iter # 5 total cpu time : 3.6 secs av.it.: 9.1
thresh= 8.442E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.221E-15
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
Dielectric constant in cartesian axis
( 13.983486370 -0.000000000 -0.000000000 )
( -0.000000000 13.983486370 -0.000000000 )
( 0.000000000 0.000000000 13.983486370 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( -0.23421 -0.00000 0.00000 )
Ey ( -0.00000 -0.23421 0.00000 )
Ez ( 0.00000 -0.00000 -0.23421 )
atom 2 Si
Ex ( -0.23421 -0.00000 0.00000 )
Ey ( -0.00000 -0.23421 0.00000 )
Ez ( 0.00000 0.00000 -0.23421 )
Effective charges (d P / du) in cartesian axis
atom 1 Si
Px ( -0.23438 0.00000 0.00000 )
Py ( 0.00000 -0.23438 -0.00000 )
Pz ( 0.00000 -0.00000 -0.23438 )
atom 2 Si
Px ( -0.23438 0.00000 0.00000 )
Py ( 0.00000 -0.23438 -0.00000 )
Pz ( 0.00000 -0.00000 -0.23438 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.044981 [THz] = 1.500399 [cm-1]
freq ( 2) = 0.044981 [THz] = 1.500399 [cm-1]
freq ( 3) = 0.044981 [THz] = 1.500399 [cm-1]
freq ( 4) = 15.468744 [THz] = 515.981749 [cm-1]
freq ( 5) = 15.468744 [THz] = 515.981749 [cm-1]
freq ( 6) = 15.468744 [THz] = 515.981749 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = 1.5 [cm-1] --> T_1u G_15 G_4- I
freq ( 4 - 6) = 516.0 [cm-1] --> T_2g G_25' G_5+ R
Calculation of q = 0.5000000 -0.5000000 0.5000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 151 151 73 1139 1139 411
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (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 = 10.0000 Ry
charge density cutoff = 40.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 10.262000 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_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Si 4.00 28.08550 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= 64
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0185185
k( 4) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0000000
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0185185
k( 6) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0000000
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0092593
k( 8) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 10) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0000000
k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0555556
k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0000000
k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0555556
k( 14) = ( 1.1666667 -0.8333333 1.1666667), wk = 0.0000000
k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0555556
k( 16) = ( 1.0000000 -0.6666667 1.0000000), wk = 0.0000000
k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556
k( 18) = ( 0.8333333 -0.5000000 0.8333333), wk = 0.0000000
k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
k( 20) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000
k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0555556
k( 22) = ( 1.3333333 -0.6666667 1.3333333), wk = 0.0000000
k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0555556
k( 24) = ( 1.1666667 -0.5000000 1.1666667), wk = 0.0000000
k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
k( 26) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.1111111
k( 28) = ( 1.1666667 -0.8333333 1.5000000), wk = 0.0000000
k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0555556
k( 30) = ( 1.0000000 -0.6666667 1.3333333), wk = 0.0000000
k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
k( 32) = ( 0.1666667 -1.5000000 0.5000000), wk = 0.0000000
k( 33) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0555556
k( 34) = ( 0.3333333 -0.6666667 0.6666667), wk = 0.0000000
k( 35) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0555556
k( 36) = ( 0.1666667 -0.8333333 0.8333333), wk = 0.0000000
k( 37) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0277778
k( 38) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 39) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.1111111
k( 40) = ( 0.3333333 -1.0000000 0.6666667), wk = 0.0000000
k( 41) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0555556
k( 42) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0000000
k( 43) = ( 0.6666667 0.3333333 -0.6666667), wk = 0.1111111
k( 44) = ( 1.1666667 -0.1666667 -0.1666667), wk = 0.0000000
k( 45) = ( -0.6666667 -0.3333333 -0.6666667), wk = 0.0555556
k( 46) = ( -0.1666667 -0.8333333 -0.1666667), wk = 0.0000000
k( 47) = ( 0.5000000 0.1666667 -0.5000000), wk = 0.1111111
k( 48) = ( 1.0000000 -0.3333333 0.0000000), wk = 0.0000000
k( 49) = ( -0.5000000 -0.1666667 -0.5000000), wk = 0.0555556
k( 50) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0000000
k( 51) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0555556
k( 52) = ( 0.8333333 -0.5000000 0.1666667), wk = 0.0000000
k( 53) = ( 0.8333333 0.1666667 -0.8333333), wk = 0.1111111
k( 54) = ( 1.3333333 -0.3333333 -0.3333333), wk = 0.0000000
k( 55) = ( -0.8333333 -0.1666667 -0.8333333), wk = 0.0555556
k( 56) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.0000000
k( 57) = ( 0.6666667 0.0000000 -0.6666667), wk = 0.0555556
k( 58) = ( 1.1666667 -0.5000000 -0.1666667), wk = 0.0000000
k( 59) = ( -0.6666667 -0.3333333 -1.0000000), wk = 0.1111111
k( 60) = ( -0.1666667 -0.8333333 -0.5000000), wk = 0.0000000
k( 61) = ( 0.8333333 0.1666667 -0.5000000), wk = 0.1111111
k( 62) = ( 1.3333333 -0.3333333 0.0000000), wk = 0.0000000
k( 63) = ( 0.8333333 -0.1666667 -0.5000000), wk = 0.0555556
k( 64) = ( 1.3333333 -0.6666667 0.0000000), wk = 0.0000000
Dense grid: 1139 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 1.50 MB
The potential is recalculated from file :
./_ph0/si.q_2/si.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.7
total cpu time spent up to now is 0.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
-5.5374 6.2555 6.2555 6.2555
k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
-3.2109 -0.6179 5.0214 5.0214
k =-0.1667 0.1667-0.1667 ( 150 PWs) bands (ev):
-5.2191 3.9275 5.7877 5.7877
k = 0.3333-0.3333 0.3333 ( 144 PWs) bands (ev):
-4.1624 0.9880 5.2272 5.2272
k =-0.3333 0.3333-0.3333 ( 144 PWs) bands (ev):
-4.1624 0.9880 5.2272 5.2272
k = 0.1667-0.1667 0.1667 ( 150 PWs) bands (ev):
-5.2191 3.9275 5.7877 5.7877
k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
-3.2109 -0.6179 5.0214 5.0214
k = 1.0000-1.0000 1.0000 ( 137 PWs) bands (ev):
-5.5374 6.2555 6.2555 6.2555
k = 0.0000 0.3333 0.0000 ( 149 PWs) bands (ev):
-5.0859 4.3356 5.0403 5.0403
k = 0.5000-0.1667 0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k =-0.1667 0.5000-0.1667 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k = 0.3333 0.0000 0.3333 ( 143 PWs) bands (ev):
-4.5954 2.6523 3.8290 5.6690
k = 0.6667-0.3333 0.6667 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k = 1.1667-0.8333 1.1667 ( 150 PWs) bands (ev):
-5.2191 3.9275 5.7877 5.7877
k = 0.5000-0.1667 0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k = 1.0000-0.6667 1.0000 ( 149 PWs) bands (ev):
-5.0859 4.3356 5.0403 5.0403
k = 0.3333 0.0000 0.3333 ( 143 PWs) bands (ev):
-4.5954 2.6523 3.8290 5.6690
k = 0.8333-0.5000 0.8333 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k = 0.0000 0.6667 0.0000 ( 141 PWs) bands (ev):
-3.6069 1.4017 3.7993 3.7993
k = 0.5000 0.1667 0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k = 0.8333-0.1667 0.8333 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k = 1.3333-0.6667 1.3333 ( 144 PWs) bands (ev):
-4.1624 0.9880 5.2272 5.2272
k = 0.6667-0.0000 0.6667 ( 142 PWs) bands (ev):
-2.2382 -0.3741 1.8156 4.1033
k = 1.1667-0.5000 1.1667 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
-1.4161 -1.4161 3.3559 3.3559
k = 0.5000-1.5000 0.5000 ( 138 PWs) bands (ev):
-3.2109 -0.6179 5.0214 5.0214
k = 0.6667-0.3333 1.0000 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k = 1.1667-0.8333 1.5000 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k = 0.5000-0.1667 0.8333 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k = 1.0000-0.6667 1.3333 ( 143 PWs) bands (ev):
-4.5954 2.6523 3.8290 5.6690
k =-0.3333-1.0000 0.0000 ( 140 PWs) bands (ev):
-1.2506 -1.2506 2.5798 2.5798
k = 0.1667-1.5000 0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k =-0.1667-0.1667 0.1667 ( 150 PWs) bands (ev):
-5.2191 3.9275 5.7877 5.7877
k = 0.3333-0.6667 0.6667 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k =-0.3333-0.3333 0.3333 ( 144 PWs) bands (ev):
-4.1624 0.9880 5.2272 5.2272
k = 0.1667-0.8333 0.8333 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k = 0.5000 0.5000-0.5000 ( 138 PWs) bands (ev):
-3.2109 -0.6179 5.0214 5.0214
k = 1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
-1.4161 -1.4161 3.3559 3.3559
k =-0.1667-0.5000 0.1667 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k = 0.3333-1.0000 0.6667 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k = 0.1667 0.5000 0.1667 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k = 0.6667 0.0000 0.6667 ( 142 PWs) bands (ev):
-2.2382 -0.3741 1.8156 4.1033
k = 0.6667 0.3333-0.6667 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k = 1.1667-0.1667-0.1667 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k =-0.6667-0.3333-0.6667 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k =-0.1667-0.8333-0.1667 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k = 0.5000 0.1667-0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k = 1.0000-0.3333 0.0000 ( 140 PWs) bands (ev):
-1.2506 -1.2506 2.5798 2.5798
k =-0.5000-0.1667-0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k = 0.0000-0.6667 0.0000 ( 141 PWs) bands (ev):
-3.6069 1.4017 3.7993 3.7993
k = 0.3333 0.0000-0.3333 ( 143 PWs) bands (ev):
-4.5954 2.6523 3.8290 5.6690
k = 0.8333-0.5000 0.1667 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k = 0.8333 0.1667-0.8333 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k = 1.3333-0.3333-0.3333 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k =-0.8333-0.1667-0.8333 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k =-0.3333-0.6667-0.3333 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k = 0.6667 0.0000-0.6667 ( 142 PWs) bands (ev):
-2.2382 -0.3741 1.8156 4.1033
k = 1.1667-0.5000-0.1667 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k =-0.6667-0.3333-1.0000 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k =-0.1667-0.8333-0.5000 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k = 0.8333 0.1667-0.5000 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k = 1.3333-0.3333 0.0000 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k = 0.8333-0.1667-0.5000 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k = 1.3333-0.6667 0.0000 ( 142 PWs) bands (ev):
-2.2382 -0.3741 1.8156 4.1033
highest occupied level (ev): 6.2555
Writing output data file si.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 10.0000 Ry
charge density cut-off = 40.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 10.26200 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 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 106.7000 ( 1139 G-vectors) FFT grid: ( 16, 16, 16)
number of k points= 64
PseudoPot. # 1 for Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 2 modes - To be done
Representation 4 2 modes - To be done
Alpha used in Ewald sum = 0.4000
PHONON : 6.88s CPU 4.04s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 4.1 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.541E-05
iter # 2 total cpu time : 4.2 secs av.it.: 7.4
thresh= 6.739E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.709E-05
iter # 3 total cpu time : 4.3 secs av.it.: 6.8
thresh= 6.090E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.654E-09
iter # 4 total cpu time : 4.4 secs av.it.: 7.4
thresh= 8.749E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.288E-11
iter # 5 total cpu time : 4.5 secs av.it.: 7.3
thresh= 9.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.628E-12
iter # 6 total cpu time : 4.6 secs av.it.: 7.2
thresh= 1.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-14
iter # 7 total cpu time : 4.7 secs av.it.: 7.5
thresh= 1.589E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.165E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 4.8 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.847E-04
iter # 2 total cpu time : 4.9 secs av.it.: 7.5
thresh= 2.617E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.086E-03
iter # 3 total cpu time : 5.0 secs av.it.: 6.6
thresh= 4.567E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.115E-07
iter # 4 total cpu time : 5.1 secs av.it.: 7.5
thresh= 3.339E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.481E-09
iter # 5 total cpu time : 5.2 secs av.it.: 7.8
thresh= 5.900E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.978E-10
iter # 6 total cpu time : 5.3 secs av.it.: 7.5
thresh= 1.726E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.703E-13
iter # 7 total cpu time : 5.4 secs av.it.: 7.6
thresh= 7.552E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.294E-14
iter # 8 total cpu time : 5.5 secs av.it.: 7.4
thresh= 2.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.404E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 5.7 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.553E-06
iter # 2 total cpu time : 5.9 secs av.it.: 8.8
thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-07
iter # 3 total cpu time : 6.1 secs av.it.: 8.5
thresh= 3.430E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.081E-09
iter # 4 total cpu time : 6.2 secs av.it.: 8.4
thresh= 3.288E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.695E-12
iter # 5 total cpu time : 6.4 secs av.it.: 8.7
thresh= 1.302E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.461E-14
iter # 6 total cpu time : 6.6 secs av.it.: 8.4
thresh= 2.731E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.121E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 6.9 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.801E-07
iter # 2 total cpu time : 7.1 secs av.it.: 8.9
thresh= 4.244E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.278E-09
iter # 3 total cpu time : 7.5 secs av.it.: 8.8
thresh= 7.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.610E-10
iter # 4 total cpu time : 7.7 secs av.it.: 8.9
thresh= 1.900E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-12
iter # 5 total cpu time : 8.0 secs av.it.: 8.9
thresh= 1.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.805E-14
iter # 6 total cpu time : 8.3 secs av.it.: 8.9
thresh= 1.951E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.623E-16
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) = 3.306338 [THz] = 110.287553 [cm-1]
freq ( 2) = 3.306338 [THz] = 110.287553 [cm-1]
freq ( 3) = 11.285385 [THz] = 376.439934 [cm-1]
freq ( 4) = 12.553345 [THz] = 418.734531 [cm-1]
freq ( 5) = 14.803681 [THz] = 493.797657 [cm-1]
freq ( 6) = 14.803681 [THz] = 493.797657 [cm-1]
**************************************************************************
Calculation of q = 0.0000000 -1.0000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 151 151 73 1139 1139 387
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (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 = 10.0000 Ry
charge density cutoff = 40.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 10.262000 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_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Si 4.00 28.08550 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= 60
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
k( 4) = ( -0.1666667 -0.8333333 -0.1666667), wk = 0.0000000
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 6) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.0000000
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 8) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185
k( 10) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0000000
k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0740741
k( 12) = ( -0.1666667 -0.5000000 -0.1666667), wk = 0.0000000
k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0740741
k( 14) = ( 0.6666667 -1.3333333 0.6666667), wk = 0.0000000
k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0740741
k( 16) = ( 0.5000000 -1.1666667 0.5000000), wk = 0.0000000
k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
k( 18) = ( 0.3333333 -1.0000000 0.3333333), wk = 0.0000000
k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0185185
k( 20) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0740741
k( 22) = ( 0.8333333 -1.1666667 0.8333333), wk = 0.0000000
k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0370370
k( 24) = ( 0.6666667 -1.0000000 0.6666667), wk = 0.0000000
k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0092593
k( 26) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0740741
k( 28) = ( 0.6666667 -1.3333333 1.0000000), wk = 0.0000000
k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.1481481
k( 30) = ( 0.5000000 -1.1666667 0.8333333), wk = 0.0000000
k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0370370
k( 32) = ( -0.3333333 -2.0000000 0.0000000), wk = 0.0000000
k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370
k( 34) = ( 0.3333333 -1.0000000 0.0000000), wk = 0.0000000
k( 35) = ( 0.5000000 -0.1666667 -0.1666667), wk = 0.1481481
k( 36) = ( 0.5000000 -1.1666667 -0.1666667), wk = 0.0000000
k( 37) = ( -0.3333333 0.6666667 0.6666667), wk = 0.1481481
k( 38) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0000000
k( 39) = ( -0.1666667 0.5000000 0.5000000), wk = 0.1481481
k( 40) = ( -0.1666667 -0.5000000 0.5000000), wk = 0.0000000
k( 41) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741
k( 42) = ( 0.0000000 -0.6666667 0.3333333), wk = 0.0000000
k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0370370
k( 44) = ( 0.6666667 -1.0000000 0.0000000), wk = 0.0000000
k( 45) = ( -0.1666667 0.8333333 0.8333333), wk = 0.1481481
k( 46) = ( -0.1666667 -0.1666667 0.8333333), wk = 0.0000000
k( 47) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
k( 48) = ( 0.0000000 -0.3333333 0.6666667), wk = 0.0000000
k( 49) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0185185
k( 50) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 51) = ( -0.3333333 1.0000000 0.6666667), wk = 0.0740741
k( 52) = ( -0.3333333 0.0000000 0.6666667), wk = 0.0000000
k( 53) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0740741
k( 54) = ( 1.0000000 -0.3333333 -0.3333333), wk = 0.0000000
k( 55) = ( 0.8333333 0.5000000 -0.1666667), wk = 0.0740741
k( 56) = ( 0.8333333 -0.5000000 -0.1666667), wk = 0.0000000
k( 57) = ( -1.0000000 0.0000000 -0.3333333), wk = 0.0370370
k( 58) = ( -1.0000000 -1.0000000 -0.3333333), wk = 0.0000000
k( 59) = ( 0.0000000 -0.3333333 -1.0000000), wk = 0.0370370
k( 60) = ( 0.0000000 -1.3333333 -1.0000000), wk = 0.0000000
Dense grid: 1139 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 1.51 MB
The potential is recalculated from file :
./_ph0/si.q_3/si.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.6
total cpu time spent up to now is 0.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
-5.5374 6.2555 6.2555 6.2555
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
-1.4161 -1.4161 3.3559 3.3559
k =-0.1667 0.1667-0.1667 ( 150 PWs) bands (ev):
-5.2191 3.9275 5.7877 5.7877
k =-0.1667-0.8333-0.1667 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k =-0.3333 0.3333-0.3333 ( 144 PWs) bands (ev):
-4.1624 0.9880 5.2272 5.2272
k =-0.3333-0.6667-0.3333 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
-3.2109 -0.6179 5.0214 5.0214
k = 0.5000-1.5000 0.5000 ( 138 PWs) bands (ev):
-3.2109 -0.6179 5.0214 5.0214
k = 0.0000 0.3333 0.0000 ( 149 PWs) bands (ev):
-5.0859 4.3356 5.0403 5.0403
k = 0.0000-0.6667 0.0000 ( 141 PWs) bands (ev):
-3.6069 1.4017 3.7993 3.7993
k =-0.1667 0.5000-0.1667 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k =-0.1667-0.5000-0.1667 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k = 0.6667-0.3333 0.6667 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k = 0.6667-1.3333 0.6667 ( 144 PWs) bands (ev):
-4.1624 0.9880 5.2272 5.2272
k = 0.5000-0.1667 0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k = 0.5000-1.1667 0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k = 0.3333 0.0000 0.3333 ( 143 PWs) bands (ev):
-4.5954 2.6523 3.8290 5.6690
k = 0.3333-1.0000 0.3333 ( 142 PWs) bands (ev):
-2.2382 -0.3741 1.8156 4.1033
k = 0.0000 0.6667 0.0000 ( 141 PWs) bands (ev):
-3.6069 1.4017 3.7993 3.7993
k = 0.0000-0.3333 0.0000 ( 149 PWs) bands (ev):
-5.0859 4.3356 5.0403 5.0403
k = 0.8333-0.1667 0.8333 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k = 0.8333-1.1667 0.8333 ( 150 PWs) bands (ev):
-5.2191 3.9275 5.7877 5.7877
k = 0.6667-0.0000 0.6667 ( 142 PWs) bands (ev):
-2.2382 -0.3741 1.8156 4.1033
k = 0.6667-1.0000 0.6667 ( 143 PWs) bands (ev):
-4.5954 2.6523 3.8290 5.6690
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
-1.4161 -1.4161 3.3559 3.3559
k = 0.0000-2.0000 0.0000 ( 137 PWs) bands (ev):
-5.5374 6.2555 6.2555 6.2555
k = 0.6667-0.3333 1.0000 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k = 0.6667-1.3333 1.0000 ( 143 PWs) bands (ev):
-4.5954 2.6523 3.8290 5.6690
k = 0.5000-0.1667 0.8333 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k = 0.5000-1.1667 0.8333 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k =-0.3333-1.0000 0.0000 ( 140 PWs) bands (ev):
-1.2506 -1.2506 2.5798 2.5798
k =-0.3333-2.0000 0.0000 ( 149 PWs) bands (ev):
-5.0859 4.3356 5.0403 5.0403
k = 0.3333 0.0000 0.0000 ( 149 PWs) bands (ev):
-5.0859 4.3356 5.0403 5.0403
k = 0.3333-1.0000 0.0000 ( 140 PWs) bands (ev):
-1.2506 -1.2506 2.5798 2.5798
k = 0.5000-0.1667-0.1667 ( 143 PWs) bands (ev):
-4.2380 1.9278 4.2767 4.4768
k = 0.5000-1.1667-0.1667 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k =-0.3333 0.6667 0.6667 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k =-0.3333-0.3333 0.6667 ( 146 PWs) bands (ev):
-3.0552 -0.2587 3.5041 4.4406
k =-0.1667 0.5000 0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k =-0.1667-0.5000 0.5000 ( 145 PWs) bands (ev):
-3.4358 0.3442 3.2243 4.9228
k = 0.0000 0.3333 0.3333 ( 143 PWs) bands (ev):
-4.5954 2.6523 3.8290 5.6690
k = 0.0000-0.6667 0.3333 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k = 0.6667 0.0000 0.0000 ( 141 PWs) bands (ev):
-3.6069 1.4017 3.7993 3.7993
k = 0.6667-1.0000 0.0000 ( 140 PWs) bands (ev):
-1.2506 -1.2506 2.5798 2.5798
k =-0.1667 0.8333 0.8333 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k =-0.1667-0.1667 0.8333 ( 139 PWs) bands (ev):
-2.4544 -0.1222 2.5976 3.6587
k = 0.0000 0.6667 0.6667 ( 142 PWs) bands (ev):
-2.2382 -0.3741 1.8156 4.1033
k = 0.0000-0.3333 0.6667 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
-1.4161 -1.4161 3.3559 3.3559
k =-1.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
-1.4161 -1.4161 3.3559 3.3559
k =-0.3333 1.0000 0.6667 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k =-0.3333 0.0000 0.6667 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k = 1.0000 0.6667-0.3333 ( 143 PWs) bands (ev):
-3.2517 0.7693 2.6674 3.9342
k = 1.0000-0.3333-0.3333 ( 142 PWs) bands (ev):
-2.2382 -0.3741 1.8156 4.1033
k = 0.8333 0.5000-0.1667 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k = 0.8333-0.5000-0.1667 ( 142 PWs) bands (ev):
-2.2527 -0.4348 2.2406 3.4622
k =-1.0000 0.0000-0.3333 ( 140 PWs) bands (ev):
-1.2506 -1.2506 2.5798 2.5798
k =-1.0000-1.0000-0.3333 ( 141 PWs) bands (ev):
-3.6069 1.4017 3.7993 3.7993
k = 0.0000-0.3333-1.0000 ( 140 PWs) bands (ev):
-1.2506 -1.2506 2.5798 2.5798
k = 0.0000-1.3333-1.0000 ( 140 PWs) bands (ev):
-1.2506 -1.2506 2.5798 2.5798
highest occupied level (ev): 6.2555
Writing output data file si.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 10.0000 Ry
charge density cut-off = 40.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 10.26200 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 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 106.7000 ( 1139 G-vectors) FFT grid: ( 16, 16, 16)
number of k points= 60
PseudoPot. # 1 for Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
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 = 0.4000
PHONON : 15.41s CPU 8.73s WALL
Representation # 1 modes # 1 2
Self-consistent Calculation
iter # 1 total cpu time : 8.9 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.924E-06
iter # 2 total cpu time : 9.1 secs av.it.: 8.7
thresh= 2.434E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.498E-06
iter # 3 total cpu time : 9.3 secs av.it.: 8.3
thresh= 1.224E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.943E-09
iter # 4 total cpu time : 9.5 secs av.it.: 8.5
thresh= 4.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-12
iter # 5 total cpu time : 9.7 secs av.it.: 8.3
thresh= 1.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-13
iter # 6 total cpu time : 9.9 secs av.it.: 8.3
thresh= 4.724E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.057E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 10.0 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.254E-05
iter # 2 total cpu time : 10.2 secs av.it.: 8.5
thresh= 5.705E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.231E-05
iter # 3 total cpu time : 10.4 secs av.it.: 7.9
thresh= 6.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.264E-09
iter # 4 total cpu time : 10.6 secs av.it.: 8.5
thresh= 7.915E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.219E-10
iter # 5 total cpu time : 10.8 secs av.it.: 8.6
thresh= 2.054E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.520E-12
iter # 6 total cpu time : 11.0 secs av.it.: 8.2
thresh= 2.126E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-13
iter # 7 total cpu time : 11.1 secs av.it.: 8.2
thresh= 3.634E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 11.3 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.651E-08
iter # 2 total cpu time : 11.5 secs av.it.: 8.4
thresh= 2.579E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.085E-09
iter # 3 total cpu time : 11.7 secs av.it.: 8.4
thresh= 6.392E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-11
iter # 4 total cpu time : 11.8 secs av.it.: 8.6
thresh= 4.049E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.312E-13
iter # 5 total cpu time : 12.0 secs av.it.: 8.6
thresh= 4.808E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-15
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) = 4.374232 [THz] = 145.908666 [cm-1]
freq ( 2) = 4.374232 [THz] = 145.908666 [cm-1]
freq ( 3) = 12.401886 [THz] = 413.682399 [cm-1]
freq ( 4) = 12.401886 [THz] = 413.682399 [cm-1]
freq ( 5) = 13.975701 [THz] = 466.179191 [cm-1]
freq ( 6) = 13.975701 [THz] = 466.179191 [cm-1]
**************************************************************************
init_run : 0.12s CPU 0.06s WALL ( 2 calls)
electrons : 1.13s CPU 0.59s WALL ( 2 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
potinit : 0.01s CPU 0.00s WALL ( 2 calls)
hinit0 : 0.11s CPU 0.05s WALL ( 2 calls)
Called by electrons:
c_bands : 1.13s CPU 0.59s WALL ( 2 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 0.20s CPU 0.11s WALL ( 2254 calls)
cegterg : 0.94s CPU 0.49s WALL ( 124 calls)
Called by sum_band:
Called by *egterg:
h_psi : 11.88s CPU 6.45s WALL ( 32144 calls)
g_psi : 0.01s CPU 0.00s WALL ( 1316 calls)
cdiaghg : 0.33s CPU 0.18s WALL ( 1440 calls)
Called by h_psi:
h_psi:pot : 11.78s CPU 6.40s WALL ( 32144 calls)
h_psi:calbec : 0.82s CPU 0.45s WALL ( 32144 calls)
vloc_psi : 9.96s CPU 5.40s WALL ( 32144 calls)
add_vuspsi : 0.87s CPU 0.47s WALL ( 32144 calls)
General routines
calbec : 1.48s CPU 0.80s WALL ( 65424 calls)
fft : 0.17s CPU 0.09s WALL ( 2794 calls)
ffts : 0.04s CPU 0.02s WALL ( 618 calls)
fftw : 10.39s CPU 5.63s WALL ( 278510 calls)
davcio : 0.13s CPU 0.08s WALL ( 14156 calls)
Parallel routines
PHONON : 21.48s CPU 12.05s WALL
INITIALIZATION:
phq_setup : 0.03s CPU 0.02s WALL ( 3 calls)
phq_init : 0.48s CPU 0.31s WALL ( 3 calls)
phq_init : 0.48s CPU 0.31s WALL ( 3 calls)
set_drhoc : 0.26s CPU 0.18s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 3 calls)
init_us_1 : 0.04s CPU 0.03s WALL ( 3 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.22s CPU 0.18s WALL ( 3 calls)
phqscf : 16.94s CPU 9.35s WALL ( 3 calls)
dynmatrix : 0.01s CPU 0.00s WALL ( 3 calls)
phqscf : 16.94s CPU 9.35s WALL ( 3 calls)
solve_linter : 16.83s CPU 9.28s WALL ( 9 calls)
drhodv : 0.09s CPU 0.06s WALL ( 9 calls)
dynmat0 : 0.22s CPU 0.18s WALL ( 3 calls)
dynmat_us : 0.07s CPU 0.05s WALL ( 3 calls)
d2ionq : 0.01s CPU 0.00s WALL ( 3 calls)
dynmatcc : 0.15s CPU 0.12s WALL ( 3 calls)
dynmat_us : 0.07s CPU 0.05s WALL ( 3 calls)
phqscf : 16.94s CPU 9.35s WALL ( 3 calls)
solve_linter : 16.83s CPU 9.28s WALL ( 9 calls)
solve_linter : 16.83s CPU 9.28s WALL ( 9 calls)
dvqpsi_us : 1.26s CPU 0.68s WALL ( 564 calls)
ortho : 0.04s CPU 0.02s WALL ( 3192 calls)
cgsolve : 14.74s CPU 8.30s WALL ( 3192 calls)
incdrhoscf : 1.17s CPU 0.63s WALL ( 3144 calls)
vpsifft : 0.87s CPU 0.48s WALL ( 2388 calls)
dv_of_drho : 0.12s CPU 0.07s WALL ( 126 calls)
mix_pot : 0.04s CPU 0.02s WALL ( 62 calls)
psymdvscf : 0.48s CPU 0.24s WALL ( 56 calls)
dvqpsi_us : 1.26s CPU 0.68s WALL ( 564 calls)
dvqpsi_us_on : 0.91s CPU 0.49s WALL ( 564 calls)
cgsolve : 14.74s CPU 8.30s WALL ( 3192 calls)
ch_psi : 12.64s CPU 6.88s WALL ( 30580 calls)
ch_psi : 12.64s CPU 6.88s WALL ( 30580 calls)
h_psi : 11.88s CPU 6.45s WALL ( 32144 calls)
last : 1.13s CPU 0.61s WALL ( 30580 calls)
h_psi : 11.88s CPU 6.45s WALL ( 32144 calls)
add_vuspsi : 0.87s CPU 0.47s WALL ( 32144 calls)
incdrhoscf : 1.17s CPU 0.63s WALL ( 3144 calls)
General routines
calbec : 1.48s CPU 0.80s WALL ( 65424 calls)
fft : 0.17s CPU 0.09s WALL ( 2794 calls)
ffts : 0.04s CPU 0.02s WALL ( 618 calls)
fftw : 10.39s CPU 5.63s WALL ( 278510 calls)
davcio : 0.13s CPU 0.08s WALL ( 14156 calls)
write_rec : 0.09s CPU 0.06s WALL ( 71 calls)
PHONON : 21.48s CPU 12.05s WALL
This run was terminated on: 11:16:58 29Aug2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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