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Program PHONON v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:27:46
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Reading data from directory:
./sic.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
file C.UPF: wavefunction(s) 3d renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 559 559 169 8801 8801 1471
Dynamical matrices for ( 3, 3, 3) uniform grid of q-points
( 4q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.333333333 0.333333333 -0.333333333
3 0.000000000 0.666666667 0.000000000
4 0.666666667 -0.000000000 0.666666667
Calculation of q = 0.0000000 0.0000000 0.0000000
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 -0.16667 0.16667 -0.16667
Possibly too few bands at point 3 -0.33333 0.33333 -0.33333
Possibly too few bands at point 4 0.50000 -0.50000 0.50000
Possibly too few bands at point 5 0.00000 0.33333 0.00000
Possibly too few bands at point 6 -0.16667 0.50000 -0.16667
Possibly too few bands at point 7 0.66667 -0.33333 0.66667
Possibly too few bands at point 8 0.50000 -0.16667 0.50000
Possibly too few bands at point 9 0.33333 0.00000 0.33333
Possibly too few bands at point 10 0.00000 0.66667 0.00000
Possibly too few bands at point 11 0.83333 -0.16667 0.83333
Possibly too few bands at point 12 0.66667 -0.00000 0.66667
Possibly too few bands at point 13 0.00000 -1.00000 0.00000
Possibly too few bands at point 14 0.66667 -0.33333 1.00000
Possibly too few bands at point 15 0.50000 -0.16667 0.83333
Possibly too few bands at point 16 -0.33333 -1.00000 0.00000
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30)
number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200
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
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, T_d (-43m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes -T_2 G_15 P_4 To be done
Representation 2 3 modes -T_2 G_15 P_4 To be done
Alpha used in Ewald sum = 2.5000
PHONON : 0.79s CPU 0.40s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -4.7615E-18 -9.6296E-35
Pert. # 2: Fermi energy shift (Ry) = 1.3155E-17 6.4198E-35
Pert. # 3: Fermi energy shift (Ry) = 5.4210E-18 -1.6049E-35
iter # 1 total cpu time : 3.8 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.177E-07
Pert. # 1: Fermi energy shift (Ry) = -3.3113E-18 -9.4040E-38
Pert. # 2: Fermi energy shift (Ry) = 4.3368E-19 5.0938E-38
Pert. # 3: Fermi energy shift (Ry) = -3.2526E-18 -4.7020E-38
iter # 2 total cpu time : 8.8 secs av.it.: 10.6
thresh= 6.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.085E-09
Pert. # 1: Fermi energy shift (Ry) = -2.9590E-18 -7.3468E-40
Pert. # 2: Fermi energy shift (Ry) = 1.3733E-18 1.1755E-38
Pert. # 3: Fermi energy shift (Ry) = 4.0115E-18 -1.9592E-39
iter # 3 total cpu time : 16.6 secs av.it.: 10.3
thresh= 7.131E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-11
Pert. # 1: Fermi energy shift (Ry) = -1.0259E-17 9.7958E-40
Pert. # 2: Fermi energy shift (Ry) = 5.7824E-19 3.9183E-39
Pert. # 3: Fermi energy shift (Ry) = -5.2042E-18 9.7958E-40
iter # 4 total cpu time : 24.4 secs av.it.: 10.1
thresh= 3.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.603E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -2.8912E-18 3.2099E-35
Pert. # 2: Fermi energy shift (Ry) = -1.2143E-17 5.6173E-35
Pert. # 3: Fermi energy shift (Ry) = 9.9747E-18 8.4259E-35
iter # 1 total cpu time : 29.4 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.904E-08
Pert. # 1: Fermi energy shift (Ry) = 7.5171E-18 -1.9592E-38
Pert. # 2: Fermi energy shift (Ry) = -3.4694E-18 -2.7428E-38
Pert. # 3: Fermi energy shift (Ry) = -4.8428E-18 3.9183E-39
iter # 2 total cpu time : 37.3 secs av.it.: 10.3
thresh= 1.380E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.003E-10
Pert. # 1: Fermi energy shift (Ry) = -2.3130E-18 -3.9183E-39
Pert. # 2: Fermi energy shift (Ry) = -5.7824E-19 3.9183E-39
Pert. # 3: Fermi energy shift (Ry) = -6.5052E-19 -3.9183E-38
iter # 3 total cpu time : 45.2 secs av.it.: 10.1
thresh= 1.415E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.555E-11
Pert. # 1: Fermi energy shift (Ry) = 2.3130E-18 1.7143E-39
Pert. # 2: Fermi energy shift (Ry) = -1.7347E-18 2.9387E-39
Pert. # 3: Fermi energy shift (Ry) = -1.1565E-18 -7.9591E-40
iter # 4 total cpu time : 52.9 secs av.it.: 9.9
thresh= 3.943E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.176E-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) = 0.311815 [THz] = 10.401028 [cm-1]
freq ( 2) = 0.311815 [THz] = 10.401028 [cm-1]
freq ( 3) = 0.311815 [THz] = 10.401028 [cm-1]
freq ( 4) = 22.805697 [THz] = 760.716170 [cm-1]
freq ( 5) = 22.805697 [THz] = 760.716170 [cm-1]
freq ( 6) = 22.805697 [THz] = 760.716170 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 3) = 10.4 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4 - 6) = 760.7 [cm-1] --> T_2 G_15 P_4 I+R
Calculation of q = -0.3333333 0.3333333 -0.3333333
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 559 559 199 8801 8801 1807
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.237000 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
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file :
./_ph0/sic.q_2/sic.save/charge-density.dat
Starting wfc are 13 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.4
total cpu time spent up to now is 21.0 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 9.3777 ev
Writing output data file sic.save
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 -0.33333 0.33333 -0.33333
Possibly too few bands at point 3 -0.16667 0.16667 -0.16667
Possibly too few bands at point 4 -0.50000 0.50000 -0.50000
Possibly too few bands at point 5 -0.33333 0.33333 -0.33333
Possibly too few bands at point 6 -0.66667 0.66667 -0.66667
Possibly too few bands at point 7 0.50000 -0.50000 0.50000
Possibly too few bands at point 8 0.16667 -0.16667 0.16667
Possibly too few bands at point 9 0.00000 0.33333 0.00000
Possibly too few bands at point 10 -0.33333 0.66667 -0.33333
Possibly too few bands at point 11 -0.16667 0.50000 -0.16667
Possibly too few bands at point 12 -0.50000 0.83333 -0.50000
Possibly too few bands at point 13 0.66667 -0.33333 0.66667
Possibly too few bands at point 14 0.33333 -0.00000 0.33333
Possibly too few bands at point 15 0.50000 -0.16667 0.50000
Possibly too few bands at point 16 0.16667 0.16667 0.16667
Possibly too few bands at point 17 0.33333 0.00000 0.33333
Possibly too few bands at point 18 -0.00000 0.33333 -0.00000
Possibly too few bands at point 19 0.00000 0.66667 0.00000
Possibly too few bands at point 20 -0.33333 1.00000 -0.33333
Possibly too few bands at point 21 0.83333 -0.16667 0.83333
Possibly too few bands at point 22 0.50000 0.16667 0.50000
Possibly too few bands at point 23 0.66667 -0.00000 0.66667
Possibly too few bands at point 24 0.33333 0.33333 0.33333
Possibly too few bands at point 25 0.00000 -1.00000 0.00000
Possibly too few bands at point 26 -0.33333 -0.66667 -0.33333
Possibly too few bands at point 27 0.66667 -0.33333 1.00000
Possibly too few bands at point 28 0.33333 -0.00000 0.66667
Possibly too few bands at point 29 0.50000 -0.16667 0.83333
Possibly too few bands at point 30 0.16667 0.16667 0.50000
Possibly too few bands at point 31 -0.33333 -1.00000 0.00000
Possibly too few bands at point 32 -0.66667 -0.66667 -0.33333
Possibly too few bands at point 33 0.16667 0.16667 0.16667
Possibly too few bands at point 34 -0.16667 0.50000 -0.16667
Possibly too few bands at point 35 0.16667 -0.16667 0.16667
Possibly too few bands at point 36 -0.16667 0.16667 -0.16667
Possibly too few bands at point 37 -0.16667 0.16667 0.16667
Possibly too few bands at point 38 -0.50000 0.50000 -0.16667
Possibly too few bands at point 39 0.33333 0.33333 0.33333
Possibly too few bands at point 40 0.00000 0.66667 0.00000
Possibly too few bands at point 41 0.33333 -0.33333 0.33333
Possibly too few bands at point 42 0.00000 0.00000 0.00000
Possibly too few bands at point 43 -0.33333 0.33333 0.33333
Possibly too few bands at point 44 -0.66667 0.66667 0.00000
Possibly too few bands at point 45 -0.50000 -0.50000 -0.50000
Possibly too few bands at point 46 -0.83333 -0.16667 -0.83333
Possibly too few bands at point 47 0.33333 0.00000 0.00000
Possibly too few bands at point 48 0.00000 0.33333 -0.33333
Possibly too few bands at point 49 0.50000 0.16667 0.16667
Possibly too few bands at point 50 0.16667 0.50000 -0.16667
Possibly too few bands at point 51 0.16667 0.50000 0.16667
Possibly too few bands at point 52 -0.16667 0.83333 -0.16667
Possibly too few bands at point 53 0.16667 -0.50000 0.16667
Possibly too few bands at point 54 -0.16667 -0.16667 -0.16667
Possibly too few bands at point 55 -0.16667 0.50000 0.16667
Possibly too few bands at point 56 -0.50000 0.83333 -0.16667
Possibly too few bands at point 57 -0.16667 -0.50000 -0.16667
Possibly too few bands at point 58 -0.50000 -0.16667 -0.50000
Possibly too few bands at point 59 -0.33333 -0.66667 -0.66667
Possibly too few bands at point 60 -0.66667 -0.33333 -1.00000
Possibly too few bands at point 61 -0.66667 -0.33333 -0.66667
Possibly too few bands at point 62 -1.00000 -0.00000 -1.00000
Possibly too few bands at point 63 -0.66667 0.33333 -0.66667
Possibly too few bands at point 64 -1.00000 0.66667 -1.00000
Possibly too few bands at point 65 0.66667 -0.33333 -0.66667
Possibly too few bands at point 66 0.33333 -0.00000 -1.00000
Possibly too few bands at point 67 0.66667 0.33333 0.66667
Possibly too few bands at point 68 0.33333 0.66667 0.33333
Possibly too few bands at point 69 -0.16667 -0.50000 -0.50000
Possibly too few bands at point 70 -0.50000 -0.16667 -0.83333
Possibly too few bands at point 71 -0.50000 -0.16667 -0.50000
Possibly too few bands at point 72 -0.83333 0.16667 -0.83333
Possibly too few bands at point 73 -0.50000 0.16667 -0.50000
Possibly too few bands at point 74 -0.83333 0.50000 -0.83333
Possibly too few bands at point 75 0.50000 -0.16667 -0.50000
Possibly too few bands at point 76 0.16667 0.16667 -0.83333
Possibly too few bands at point 77 0.50000 0.16667 0.50000
Possibly too few bands at point 78 0.16667 0.50000 0.16667
Possibly too few bands at point 79 0.00000 -0.33333 -0.33333
Possibly too few bands at point 80 -0.33333 0.00000 -0.66667
Possibly too few bands at point 81 -0.33333 0.00000 -0.33333
Possibly too few bands at point 82 -0.66667 0.33333 -0.66667
Possibly too few bands at point 83 0.66667 0.00000 0.00000
Possibly too few bands at point 84 0.33333 0.33333 -0.33333
Possibly too few bands at point 85 -0.16667 -0.83333 -0.83333
Possibly too few bands at point 86 -0.50000 -0.50000 -1.16667
Possibly too few bands at point 87 -0.83333 -0.16667 -0.83333
Possibly too few bands at point 88 -1.16667 0.16667 -1.16667
Possibly too few bands at point 89 -0.83333 0.16667 -0.83333
Possibly too few bands at point 90 -1.16667 0.50000 -1.16667
Possibly too few bands at point 91 0.83333 -0.16667 -0.83333
Possibly too few bands at point 92 0.50000 0.16667 -1.16667
Possibly too few bands at point 93 0.83333 0.16667 0.83333
Possibly too few bands at point 94 0.50000 0.50000 0.50000
Possibly too few bands at point 95 0.00000 -0.66667 -0.66667
Possibly too few bands at point 96 -0.33333 -0.33333 -1.00000
Possibly too few bands at point 97 -0.66667 0.00000 -0.66667
Possibly too few bands at point 98 -1.00000 0.33333 -1.00000
Possibly too few bands at point 99 -0.33333 -1.00000 -0.66667
Possibly too few bands at point 100 -0.66667 -0.66667 -1.00000
Possibly too few bands at point 101 -0.66667 -0.33333 -1.00000
Possibly too few bands at point 102 -1.00000 -0.00000 -1.33333
Possibly too few bands at point 103 -1.00000 -0.66667 -0.33333
Possibly too few bands at point 104 -1.33333 -0.33333 -0.66667
Possibly too few bands at point 105 -0.16667 -0.83333 -0.50000
Possibly too few bands at point 106 -0.50000 -0.50000 -0.83333
Possibly too few bands at point 107 -0.50000 -0.16667 -0.83333
Possibly too few bands at point 108 -0.83333 0.16667 -1.16667
Possibly too few bands at point 109 -0.83333 -0.50000 -0.16667
Possibly too few bands at point 110 -1.16667 -0.16667 -0.50000
Possibly too few bands at point 111 -1.00000 0.00000 0.33333
Possibly too few bands at point 112 -1.33333 0.33333 -0.00000
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( -0.3333333 0.3333333 -0.3333333 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30)
number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200
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
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, C_3v (3m) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes -A_1 L_1 To be done
Representation 2 1 modes -A_1 L_1 To be done
Representation 3 2 modes -E L_3 To be done
Representation 4 2 modes -E L_3 To be done
Alpha used in Ewald sum = 2.5000
PHONON : 2m28.93s CPU 1m14.55s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 81.2 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.390E-04
iter # 2 total cpu time : 89.0 secs av.it.: 8.2
thresh= 2.095E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-03
iter # 3 total cpu time : 96.0 secs av.it.: 7.1
thresh= 3.928E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.695E-07
iter # 4 total cpu time : 104.2 secs av.it.: 8.5
thresh= 9.846E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.808E-08
iter # 5 total cpu time : 111.8 secs av.it.: 8.0
thresh= 2.968E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.804E-10
iter # 6 total cpu time : 119.5 secs av.it.: 8.0
thresh= 2.192E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-11
iter # 7 total cpu time : 127.2 secs av.it.: 7.8
thresh= 5.438E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-11
iter # 8 total cpu time : 134.6 secs av.it.: 7.4
thresh= 3.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.463E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 141.0 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.004E-04
iter # 2 total cpu time : 149.0 secs av.it.: 8.2
thresh= 1.416E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.964E-04
iter # 3 total cpu time : 156.1 secs av.it.: 7.2
thresh= 2.639E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-07
iter # 4 total cpu time : 164.3 secs av.it.: 8.6
thresh= 4.033E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-08
iter # 5 total cpu time : 172.4 secs av.it.: 8.3
thresh= 1.255E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.949E-11
iter # 6 total cpu time : 180.5 secs av.it.: 8.4
thresh= 7.713E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.911E-12
iter # 7 total cpu time : 188.8 secs av.it.: 8.6
thresh= 2.629E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.808E-11
iter # 8 total cpu time : 196.0 secs av.it.: 7.2
thresh= 4.252E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.607E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 207.0 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-06
iter # 2 total cpu time : 218.3 secs av.it.: 10.0
thresh= 1.076E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.519E-08
iter # 3 total cpu time : 229.1 secs av.it.: 9.7
thresh= 1.587E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.582E-11
iter # 4 total cpu time : 239.7 secs av.it.: 9.4
thresh= 5.985E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.451E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 246.6 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.942E-08
iter # 2 total cpu time : 257.2 secs av.it.: 9.8
thresh= 2.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.387E-09
iter # 3 total cpu time : 268.0 secs av.it.: 9.8
thresh= 3.724E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.586E-11
iter # 4 total cpu time : 278.4 secs av.it.: 9.3
thresh= 7.474E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.890E-12
iter # 5 total cpu time : 288.6 secs av.it.: 9.1
thresh= 1.375E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.411E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 -0.333333333 0.333333333 -0.333333333
2 0.333333333 0.333333333 0.333333333
3 0.333333333 -0.333333333 -0.333333333
4 -0.333333333 -0.333333333 0.333333333
In addition there is the -q list:
1 0.333333333 -0.333333333 0.333333333
2 -0.333333333 -0.333333333 -0.333333333
3 -0.333333333 0.333333333 0.333333333
4 0.333333333 0.333333333 -0.333333333
Diagonalizing the dynamical matrix
q = ( -0.333333333 0.333333333 -0.333333333 )
**************************************************************************
freq ( 1) = 6.988321 [THz] = 233.105301 [cm-1]
freq ( 2) = 6.988321 [THz] = 233.105301 [cm-1]
freq ( 3) = 14.966066 [THz] = 499.214226 [cm-1]
freq ( 4) = 22.462434 [THz] = 749.266154 [cm-1]
freq ( 5) = 22.462434 [THz] = 749.266154 [cm-1]
freq ( 6) = 26.041260 [THz] = 868.642926 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 233.1 [cm-1] --> E L_3
freq ( 3 - 3) = 499.2 [cm-1] --> A_1 L_1
freq ( 4 - 5) = 749.3 [cm-1] --> E L_3
freq ( 6 - 6) = 868.6 [cm-1] --> A_1 L_1
Calculation of q = 0.0000000 0.6666667 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 559 559 199 8801 8801 1807
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.237000 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
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file :
./_ph0/sic.q_3/sic.save/charge-density.dat
Starting wfc are 13 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.4
total cpu time spent up to now is 38.5 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 9.3777 ev
Writing output data file sic.save
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 0.00000 0.66667 0.00000
Possibly too few bands at point 3 -0.16667 0.16667 -0.16667
Possibly too few bands at point 4 -0.16667 0.83333 -0.16667
Possibly too few bands at point 5 -0.33333 0.33333 -0.33333
Possibly too few bands at point 6 -0.33333 1.00000 -0.33333
Possibly too few bands at point 7 0.50000 -0.50000 0.50000
Possibly too few bands at point 8 0.50000 0.16667 0.50000
Possibly too few bands at point 9 0.00000 0.33333 0.00000
Possibly too few bands at point 10 0.00000 1.00000 0.00000
Possibly too few bands at point 11 -0.16667 0.50000 -0.16667
Possibly too few bands at point 12 -0.16667 1.16667 -0.16667
Possibly too few bands at point 13 0.66667 -0.33333 0.66667
Possibly too few bands at point 14 0.66667 0.33333 0.66667
Possibly too few bands at point 15 0.50000 -0.16667 0.50000
Possibly too few bands at point 16 0.50000 0.50000 0.50000
Possibly too few bands at point 17 0.33333 0.00000 0.33333
Possibly too few bands at point 18 0.33333 0.66667 0.33333
Possibly too few bands at point 19 0.00000 0.66667 0.00000
Possibly too few bands at point 20 0.00000 1.33333 0.00000
Possibly too few bands at point 21 0.83333 -0.16667 0.83333
Possibly too few bands at point 22 0.83333 0.50000 0.83333
Possibly too few bands at point 23 0.66667 -0.00000 0.66667
Possibly too few bands at point 24 0.66667 0.66667 0.66667
Possibly too few bands at point 25 0.00000 -1.00000 0.00000
Possibly too few bands at point 26 0.00000 -0.33333 0.00000
Possibly too few bands at point 27 0.66667 -0.33333 1.00000
Possibly too few bands at point 28 0.66667 0.33333 1.00000
Possibly too few bands at point 29 0.50000 -0.16667 0.83333
Possibly too few bands at point 30 0.50000 0.50000 0.83333
Possibly too few bands at point 31 -0.33333 -1.00000 0.00000
Possibly too few bands at point 32 -0.33333 -0.33333 0.00000
Possibly too few bands at point 33 0.16667 -0.16667 -0.16667
Possibly too few bands at point 34 0.16667 0.50000 -0.16667
Possibly too few bands at point 35 0.16667 -0.16667 0.16667
Possibly too few bands at point 36 0.16667 0.50000 0.16667
Possibly too few bands at point 37 -0.16667 0.16667 0.16667
Possibly too few bands at point 38 -0.16667 0.83333 0.16667
Possibly too few bands at point 39 0.33333 -0.33333 -0.33333
Possibly too few bands at point 40 0.33333 0.33333 -0.33333
Possibly too few bands at point 41 0.33333 -0.33333 0.33333
Possibly too few bands at point 42 0.33333 0.33333 0.33333
Possibly too few bands at point 43 -0.33333 0.33333 0.33333
Possibly too few bands at point 44 -0.33333 1.00000 0.33333
Possibly too few bands at point 45 -0.50000 0.50000 0.50000
Possibly too few bands at point 46 -0.50000 1.16667 0.50000
Possibly too few bands at point 47 0.00000 0.00000 -0.33333
Possibly too few bands at point 48 0.00000 0.66667 -0.33333
Possibly too few bands at point 49 0.00000 -0.33333 0.00000
Possibly too few bands at point 50 0.00000 0.33333 0.00000
Possibly too few bands at point 51 -0.16667 0.16667 -0.50000
Possibly too few bands at point 52 -0.16667 0.83333 -0.50000
Possibly too few bands at point 53 0.16667 -0.50000 -0.16667
Possibly too few bands at point 54 0.16667 0.16667 -0.16667
Possibly too few bands at point 55 -0.16667 -0.16667 0.50000
Possibly too few bands at point 56 -0.16667 0.50000 0.50000
Possibly too few bands at point 57 0.16667 -0.50000 0.16667
Possibly too few bands at point 58 0.16667 0.16667 0.16667
Possibly too few bands at point 59 -0.16667 0.50000 0.16667
Possibly too few bands at point 60 -0.16667 1.16667 0.16667
Possibly too few bands at point 61 0.16667 -0.16667 0.50000
Possibly too few bands at point 62 0.16667 0.50000 0.50000
Possibly too few bands at point 63 0.16667 0.16667 -0.50000
Possibly too few bands at point 64 0.16667 0.83333 -0.50000
Possibly too few bands at point 65 0.66667 -0.66667 0.33333
Possibly too few bands at point 66 0.66667 0.00000 0.33333
Possibly too few bands at point 67 -0.66667 0.33333 0.66667
Possibly too few bands at point 68 -0.66667 1.00000 0.66667
Possibly too few bands at point 69 0.66667 0.66667 -0.33333
Possibly too few bands at point 70 0.66667 1.33333 -0.33333
Possibly too few bands at point 71 -0.66667 0.33333 -0.66667
Possibly too few bands at point 72 -0.66667 1.00000 -0.66667
Possibly too few bands at point 73 0.66667 -0.33333 -0.66667
Possibly too few bands at point 74 0.66667 0.33333 -0.66667
Possibly too few bands at point 75 -0.66667 0.66667 -0.33333
Possibly too few bands at point 76 -0.66667 1.33333 -0.33333
Possibly too few bands at point 77 -0.66667 -0.66667 0.33333
Possibly too few bands at point 78 -0.66667 0.00000 0.33333
Possibly too few bands at point 79 0.50000 -0.50000 0.16667
Possibly too few bands at point 80 0.50000 0.16667 0.16667
Possibly too few bands at point 81 -0.50000 0.16667 0.50000
Possibly too few bands at point 82 -0.50000 0.83333 0.50000
Possibly too few bands at point 83 0.50000 0.50000 -0.16667
Possibly too few bands at point 84 0.50000 1.16667 -0.16667
Possibly too few bands at point 85 -0.50000 0.16667 -0.50000
Possibly too few bands at point 86 -0.50000 0.83333 -0.50000
Possibly too few bands at point 87 0.50000 -0.16667 -0.50000
Possibly too few bands at point 88 0.50000 0.50000 -0.50000
Possibly too few bands at point 89 -0.50000 0.50000 -0.16667
Possibly too few bands at point 90 -0.50000 1.16667 -0.16667
Possibly too few bands at point 91 -0.50000 -0.50000 0.16667
Possibly too few bands at point 92 -0.50000 0.16667 0.16667
Possibly too few bands at point 93 0.33333 -0.33333 0.00000
Possibly too few bands at point 94 0.33333 0.33333 0.00000
Possibly too few bands at point 95 -0.33333 0.00000 0.33333
Possibly too few bands at point 96 -0.33333 0.66667 0.33333
Possibly too few bands at point 97 0.33333 0.33333 0.00000
Possibly too few bands at point 98 0.33333 1.00000 0.00000
Possibly too few bands at point 99 0.00000 0.00000 -0.66667
Possibly too few bands at point 100 0.00000 0.66667 -0.66667
Possibly too few bands at point 101 0.00000 -0.66667 0.00000
Possibly too few bands at point 102 0.00000 0.00000 0.00000
Possibly too few bands at point 103 0.83333 -0.83333 0.16667
Possibly too few bands at point 104 0.83333 -0.16667 0.16667
Possibly too few bands at point 105 -0.83333 0.16667 0.83333
Possibly too few bands at point 106 -0.83333 0.83333 0.83333
Possibly too few bands at point 107 0.83333 0.83333 -0.16667
Possibly too few bands at point 108 0.83333 1.50000 -0.16667
Possibly too few bands at point 109 -0.83333 0.16667 -0.83333
Possibly too few bands at point 110 -0.83333 0.83333 -0.83333
Possibly too few bands at point 111 0.83333 -0.16667 -0.83333
Possibly too few bands at point 112 0.83333 0.50000 -0.83333
Possibly too few bands at point 113 -0.83333 0.83333 -0.16667
Possibly too few bands at point 114 -0.83333 1.50000 -0.16667
Possibly too few bands at point 115 -0.83333 -0.83333 0.16667
Possibly too few bands at point 116 -0.83333 -0.16667 0.16667
Possibly too few bands at point 117 0.66667 -0.66667 0.00000
Possibly too few bands at point 118 0.66667 -0.00000 0.00000
Possibly too few bands at point 119 -0.66667 0.00000 0.66667
Possibly too few bands at point 120 -0.66667 0.66667 0.66667
Possibly too few bands at point 121 0.66667 0.66667 0.00000
Possibly too few bands at point 122 0.66667 1.33333 0.00000
Possibly too few bands at point 123 0.00000 0.00000 1.00000
Possibly too few bands at point 124 0.00000 0.66667 1.00000
Possibly too few bands at point 125 1.00000 -0.66667 0.33333
Possibly too few bands at point 126 1.00000 0.00000 0.33333
Possibly too few bands at point 127 -0.33333 -1.00000 -0.66667
Possibly too few bands at point 128 -0.33333 -0.33333 -0.66667
Possibly too few bands at point 129 -0.66667 0.33333 1.00000
Possibly too few bands at point 130 -0.66667 1.00000 1.00000
Possibly too few bands at point 131 1.00000 0.66667 -0.33333
Possibly too few bands at point 132 1.00000 1.33333 -0.33333
Possibly too few bands at point 133 -0.33333 1.00000 0.66667
Possibly too few bands at point 134 -0.33333 1.66667 0.66667
Possibly too few bands at point 135 0.83333 -0.50000 0.16667
Possibly too few bands at point 136 0.83333 0.16667 0.16667
Possibly too few bands at point 137 -0.16667 -0.83333 -0.50000
Possibly too few bands at point 138 -0.16667 -0.16667 -0.50000
Possibly too few bands at point 139 -0.50000 0.16667 0.83333
Possibly too few bands at point 140 -0.50000 0.83333 0.83333
Possibly too few bands at point 141 0.83333 0.50000 -0.16667
Possibly too few bands at point 142 0.83333 1.16667 -0.16667
Possibly too few bands at point 143 -0.16667 0.83333 0.50000
Possibly too few bands at point 144 -0.16667 1.50000 0.50000
Possibly too few bands at point 145 0.00000 0.33333 1.00000
Possibly too few bands at point 146 0.00000 1.00000 1.00000
Possibly too few bands at point 147 -1.00000 0.00000 0.33333
Possibly too few bands at point 148 -1.00000 0.66667 0.33333
Possibly too few bands at point 149 0.00000 -0.33333 -1.00000
Possibly too few bands at point 150 0.00000 0.33333 -1.00000
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.6666667 0.0000000 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30)
number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200
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
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, C_2v (mm2) point group:
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A_1 D_1 S_1 To be done
Representation 2 1 modes -A_1 D_1 S_1 To be done
Representation 3 1 modes -B_1 D_3 S_3 To be done
Representation 4 1 modes -B_1 D_3 S_3 To be done
Representation 5 1 modes -B_2 D_4 S_4 To be done
Representation 6 1 modes -B_2 D_4 S_4 To be done
Alpha used in Ewald sum = 2.5000
PHONON : 10m12.18s CPU 5m 6.46s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 311.8 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-04
iter # 2 total cpu time : 318.1 secs av.it.: 8.3
thresh= 1.577E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.865E-04
iter # 3 total cpu time : 323.9 secs av.it.: 7.3
thresh= 2.620E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-06
iter # 4 total cpu time : 330.6 secs av.it.: 8.5
thresh= 1.043E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.227E-08
iter # 5 total cpu time : 336.6 secs av.it.: 7.9
thresh= 2.688E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-11
iter # 6 total cpu time : 342.9 secs av.it.: 8.5
thresh= 5.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-12
iter # 7 total cpu time : 349.1 secs av.it.: 8.2
thresh= 1.101E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.615E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 354.0 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-04
iter # 2 total cpu time : 360.2 secs av.it.: 8.4
thresh= 1.039E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.209E-04
iter # 3 total cpu time : 365.9 secs av.it.: 7.4
thresh= 1.791E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E-07
iter # 4 total cpu time : 371.7 secs av.it.: 7.7
thresh= 3.193E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-09
iter # 5 total cpu time : 378.0 secs av.it.: 8.5
thresh= 4.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.377E-11
iter # 6 total cpu time : 384.3 secs av.it.: 8.5
thresh= 9.153E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.491E-12
iter # 7 total cpu time : 390.4 secs av.it.: 8.3
thresh= 1.578E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 394.9 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-06
iter # 2 total cpu time : 401.2 secs av.it.: 8.7
thresh= 1.000E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.460E-08
iter # 3 total cpu time : 407.6 secs av.it.: 8.6
thresh= 2.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.119E-10
iter # 4 total cpu time : 413.8 secs av.it.: 8.3
thresh= 1.766E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-12
iter # 5 total cpu time : 420.0 secs av.it.: 8.4
thresh= 1.732E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.681E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 424.9 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.807E-06
iter # 2 total cpu time : 431.4 secs av.it.: 8.8
thresh= 2.794E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.847E-07
iter # 3 total cpu time : 437.7 secs av.it.: 8.5
thresh= 6.962E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-10
iter # 4 total cpu time : 444.0 secs av.it.: 8.6
thresh= 1.437E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.703E-12
iter # 5 total cpu time : 450.1 secs av.it.: 8.1
thresh= 2.775E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.319E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 455.1 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.807E-06
iter # 2 total cpu time : 461.5 secs av.it.: 8.8
thresh= 2.794E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.847E-07
iter # 3 total cpu time : 467.8 secs av.it.: 8.5
thresh= 6.962E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.068E-10
iter # 4 total cpu time : 474.2 secs av.it.: 8.6
thresh= 1.438E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.716E-12
iter # 5 total cpu time : 480.2 secs av.it.: 8.1
thresh= 2.778E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.311E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 484.8 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-06
iter # 2 total cpu time : 491.1 secs av.it.: 8.7
thresh= 1.000E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.460E-08
iter # 3 total cpu time : 497.5 secs av.it.: 8.6
thresh= 2.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.120E-10
iter # 4 total cpu time : 503.7 secs av.it.: 8.3
thresh= 1.766E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.000E-12
iter # 5 total cpu time : 509.9 secs av.it.: 8.4
thresh= 1.732E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.667E-15
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 0.666666667 0.000000000
2 0.000000000 0.000000000 -0.666666667
3 -0.666666667 0.000000000 0.000000000
4 0.666666667 0.000000000 0.000000000
5 0.000000000 -0.666666667 0.000000000
6 0.000000000 0.000000000 0.666666667
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.666666667 0.000000000 )
**************************************************************************
freq ( 1) = 9.744077 [THz] = 325.027411 [cm-1]
freq ( 2) = 9.744077 [THz] = 325.027411 [cm-1]
freq ( 3) = 15.077902 [THz] = 502.944676 [cm-1]
freq ( 4) = 22.339301 [THz] = 745.158880 [cm-1]
freq ( 5) = 22.339301 [THz] = 745.158880 [cm-1]
freq ( 6) = 26.067326 [THz] = 869.512407 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 325.0 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 325.0 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 502.9 [cm-1] --> A_1 D_1 S_1
freq ( 4 - 4) = 745.2 [cm-1] --> B_1 D_3 S_3
freq ( 5 - 5) = 745.2 [cm-1] --> B_2 D_4 S_4
freq ( 6 - 6) = 869.5 [cm-1] --> A_1 D_1 S_1
Calculation of q = 0.6666667 -0.0000000 0.6666667
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 559 559 199 8801 8801 1917
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.237000 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
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file :
./_ph0/sic.q_4/sic.save/charge-density.dat
Starting wfc are 13 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.4
total cpu time spent up to now is 66.0 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 9.3777 ev
Writing output data file sic.save
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 0.66667 -0.00000 0.66667
Possibly too few bands at point 3 -0.16667 0.16667 -0.16667
Possibly too few bands at point 4 0.50000 0.16667 0.50000
Possibly too few bands at point 5 -0.33333 0.33333 -0.33333
Possibly too few bands at point 6 0.33333 0.33333 0.33333
Possibly too few bands at point 7 0.50000 -0.50000 0.50000
Possibly too few bands at point 8 1.16667 -0.50000 1.16667
Possibly too few bands at point 9 0.00000 0.33333 0.00000
Possibly too few bands at point 10 0.66667 0.33333 0.66667
Possibly too few bands at point 11 -0.16667 0.50000 -0.16667
Possibly too few bands at point 12 0.50000 0.50000 0.50000
Possibly too few bands at point 13 0.66667 -0.33333 0.66667
Possibly too few bands at point 14 1.33333 -0.33333 1.33333
Possibly too few bands at point 15 0.50000 -0.16667 0.50000
Possibly too few bands at point 16 1.16667 -0.16667 1.16667
Possibly too few bands at point 17 0.33333 0.00000 0.33333
Possibly too few bands at point 18 1.00000 -0.00000 1.00000
Possibly too few bands at point 19 0.00000 0.66667 0.00000
Possibly too few bands at point 20 0.66667 0.66667 0.66667
Possibly too few bands at point 21 0.83333 -0.16667 0.83333
Possibly too few bands at point 22 1.50000 -0.16667 1.50000
Possibly too few bands at point 23 0.66667 -0.00000 0.66667
Possibly too few bands at point 24 1.33333 -0.00000 1.33333
Possibly too few bands at point 25 0.00000 -1.00000 0.00000
Possibly too few bands at point 26 0.66667 -1.00000 0.66667
Possibly too few bands at point 27 0.66667 -0.33333 1.00000
Possibly too few bands at point 28 1.33333 -0.33333 1.66667
Possibly too few bands at point 29 0.50000 -0.16667 0.83333
Possibly too few bands at point 30 1.16667 -0.16667 1.50000
Possibly too few bands at point 31 -0.33333 -1.00000 0.00000
Possibly too few bands at point 32 0.33333 -1.00000 0.66667
Possibly too few bands at point 33 0.16667 0.16667 0.16667
Possibly too few bands at point 34 0.83333 0.16667 0.83333
Possibly too few bands at point 35 0.16667 -0.16667 -0.16667
Possibly too few bands at point 36 0.83333 -0.16667 0.50000
Possibly too few bands at point 37 0.16667 -0.16667 0.16667
Possibly too few bands at point 38 0.83333 -0.16667 0.83333
Possibly too few bands at point 39 -0.16667 0.16667 0.16667
Possibly too few bands at point 40 0.50000 0.16667 0.83333
Possibly too few bands at point 41 -0.16667 -0.16667 -0.16667
Possibly too few bands at point 42 0.50000 -0.16667 0.50000
Possibly too few bands at point 43 0.33333 0.33333 0.33333
Possibly too few bands at point 44 1.00000 0.33333 1.00000
Possibly too few bands at point 45 0.33333 -0.33333 -0.33333
Possibly too few bands at point 46 1.00000 -0.33333 0.33333
Possibly too few bands at point 47 0.33333 -0.33333 0.33333
Possibly too few bands at point 48 1.00000 -0.33333 1.00000
Possibly too few bands at point 49 -0.33333 0.33333 0.33333
Possibly too few bands at point 50 0.33333 0.33333 1.00000
Possibly too few bands at point 51 -0.33333 -0.33333 -0.33333
Possibly too few bands at point 52 0.33333 -0.33333 0.33333
Possibly too few bands at point 53 -0.50000 -0.50000 -0.50000
Possibly too few bands at point 54 0.16667 -0.50000 0.16667
Possibly too few bands at point 55 -0.50000 0.50000 0.50000
Possibly too few bands at point 56 0.16667 0.50000 1.16667
Possibly too few bands at point 57 0.00000 0.00000 -0.33333
Possibly too few bands at point 58 0.66667 -0.00000 0.33333
Possibly too few bands at point 59 0.33333 0.00000 0.00000
Possibly too few bands at point 60 1.00000 -0.00000 0.66667
Possibly too few bands at point 61 0.00000 -0.33333 0.00000
Possibly too few bands at point 62 0.66667 -0.33333 0.66667
Possibly too few bands at point 63 0.16667 0.50000 0.16667
Possibly too few bands at point 64 0.83333 0.50000 0.83333
Possibly too few bands at point 65 -0.16667 0.16667 -0.50000
Possibly too few bands at point 66 0.50000 0.16667 0.16667
Possibly too few bands at point 67 0.50000 0.16667 0.16667
Possibly too few bands at point 68 1.16667 0.16667 0.83333
Possibly too few bands at point 69 0.16667 -0.50000 -0.16667
Possibly too few bands at point 70 0.83333 -0.50000 0.50000
Possibly too few bands at point 71 -0.16667 -0.16667 0.50000
Possibly too few bands at point 72 0.50000 -0.16667 1.16667
Possibly too few bands at point 73 0.16667 -0.16667 -0.50000
Possibly too few bands at point 74 0.83333 -0.16667 0.16667
Possibly too few bands at point 75 0.16667 -0.50000 0.16667
Possibly too few bands at point 76 0.83333 -0.50000 0.83333
Possibly too few bands at point 77 -0.16667 0.50000 0.16667
Possibly too few bands at point 78 0.50000 0.50000 0.83333
Possibly too few bands at point 79 -0.16667 -0.50000 -0.16667
Possibly too few bands at point 80 0.50000 -0.50000 0.50000
Possibly too few bands at point 81 0.16667 -0.16667 0.50000
Possibly too few bands at point 82 0.83333 -0.16667 1.16667
Possibly too few bands at point 83 0.16667 0.16667 -0.50000
Possibly too few bands at point 84 0.83333 0.16667 0.16667
Possibly too few bands at point 85 -0.16667 -0.16667 -0.50000
Possibly too few bands at point 86 0.50000 -0.16667 0.16667
Possibly too few bands at point 87 -0.16667 0.16667 0.50000
Possibly too few bands at point 88 0.50000 0.16667 1.16667
Possibly too few bands at point 89 -0.66667 -0.33333 -0.66667
Possibly too few bands at point 90 0.00000 -0.33333 0.00000
Possibly too few bands at point 91 0.66667 -0.66667 0.33333
Possibly too few bands at point 92 1.33333 -0.66667 1.00000
Possibly too few bands at point 93 -0.33333 -0.66667 -0.66667
Possibly too few bands at point 94 0.33333 -0.66667 0.00000
Possibly too few bands at point 95 -0.66667 0.33333 0.66667
Possibly too few bands at point 96 0.00000 0.33333 1.33333
Possibly too few bands at point 97 0.66667 0.66667 -0.33333
Possibly too few bands at point 98 1.33333 0.66667 0.33333
Possibly too few bands at point 99 -0.66667 0.66667 0.33333
Possibly too few bands at point 100 0.00000 0.66667 1.00000
Possibly too few bands at point 101 -0.66667 0.33333 -0.66667
Possibly too few bands at point 102 0.00000 0.33333 0.00000
Possibly too few bands at point 103 0.66667 -0.33333 -0.66667
Possibly too few bands at point 104 1.33333 -0.33333 0.00000
Possibly too few bands at point 105 0.66667 0.33333 0.66667
Possibly too few bands at point 106 1.33333 0.33333 1.33333
Possibly too few bands at point 107 -0.66667 0.66667 -0.33333
Possibly too few bands at point 108 0.00000 0.66667 0.33333
Possibly too few bands at point 109 -0.66667 -0.66667 0.33333
Possibly too few bands at point 110 0.00000 -0.66667 1.00000
Possibly too few bands at point 111 0.66667 0.66667 0.33333
Possibly too few bands at point 112 1.33333 0.66667 1.00000
Possibly too few bands at point 113 0.66667 -0.66667 -0.33333
Possibly too few bands at point 114 1.33333 -0.66667 0.33333
Possibly too few bands at point 115 -0.50000 -0.16667 -0.50000
Possibly too few bands at point 116 0.16667 -0.16667 0.16667
Possibly too few bands at point 117 0.50000 -0.50000 0.16667
Possibly too few bands at point 118 1.16667 -0.50000 0.83333
Possibly too few bands at point 119 -0.16667 -0.50000 -0.50000
Possibly too few bands at point 120 0.50000 -0.50000 0.16667
Possibly too few bands at point 121 -0.50000 0.16667 0.50000
Possibly too few bands at point 122 0.16667 0.16667 1.16667
Possibly too few bands at point 123 0.50000 0.50000 -0.16667
Possibly too few bands at point 124 1.16667 0.50000 0.50000
Possibly too few bands at point 125 -0.50000 0.50000 0.16667
Possibly too few bands at point 126 0.16667 0.50000 0.83333
Possibly too few bands at point 127 -0.50000 0.16667 -0.50000
Possibly too few bands at point 128 0.16667 0.16667 0.16667
Possibly too few bands at point 129 0.50000 -0.16667 -0.50000
Possibly too few bands at point 130 1.16667 -0.16667 0.16667
Possibly too few bands at point 131 0.50000 0.16667 0.50000
Possibly too few bands at point 132 1.16667 0.16667 1.16667
Possibly too few bands at point 133 -0.50000 0.50000 -0.16667
Possibly too few bands at point 134 0.16667 0.50000 0.50000
Possibly too few bands at point 135 -0.50000 -0.50000 0.16667
Possibly too few bands at point 136 0.16667 -0.50000 0.83333
Possibly too few bands at point 137 0.50000 0.50000 0.16667
Possibly too few bands at point 138 1.16667 0.50000 0.83333
Possibly too few bands at point 139 0.50000 -0.50000 -0.16667
Possibly too few bands at point 140 1.16667 -0.50000 0.50000
Possibly too few bands at point 141 -0.33333 0.00000 -0.33333
Possibly too few bands at point 142 0.33333 -0.00000 0.33333
Possibly too few bands at point 143 0.33333 -0.33333 0.00000
Possibly too few bands at point 144 1.00000 -0.33333 0.66667
Possibly too few bands at point 145 0.00000 -0.33333 -0.33333
Possibly too few bands at point 146 0.66667 -0.33333 0.33333
Possibly too few bands at point 147 -0.33333 0.00000 0.33333
Possibly too few bands at point 148 0.33333 -0.00000 1.00000
Possibly too few bands at point 149 0.33333 0.33333 0.00000
Possibly too few bands at point 150 1.00000 0.33333 0.66667
Possibly too few bands at point 151 -0.33333 0.33333 0.00000
Possibly too few bands at point 152 0.33333 0.33333 0.66667
Possibly too few bands at point 153 0.00000 0.00000 -0.66667
Possibly too few bands at point 154 0.66667 -0.00000 0.00000
Possibly too few bands at point 155 0.66667 0.00000 0.00000
Possibly too few bands at point 156 1.33333 -0.00000 0.66667
Possibly too few bands at point 157 0.00000 -0.66667 0.00000
Possibly too few bands at point 158 0.66667 -0.66667 0.66667
Possibly too few bands at point 159 -0.83333 -0.16667 -0.83333
Possibly too few bands at point 160 -0.16667 -0.16667 -0.16667
Possibly too few bands at point 161 0.83333 -0.83333 0.16667
Possibly too few bands at point 162 1.50000 -0.83333 0.83333
Possibly too few bands at point 163 -0.16667 -0.83333 -0.83333
Possibly too few bands at point 164 0.50000 -0.83333 -0.16667
Possibly too few bands at point 165 -0.83333 0.16667 0.83333
Possibly too few bands at point 166 -0.16667 0.16667 1.50000
Possibly too few bands at point 167 0.83333 0.83333 -0.16667
Possibly too few bands at point 168 1.50000 0.83333 0.50000
Possibly too few bands at point 169 -0.83333 0.83333 0.16667
Possibly too few bands at point 170 -0.16667 0.83333 0.83333
Possibly too few bands at point 171 -0.83333 0.16667 -0.83333
Possibly too few bands at point 172 -0.16667 0.16667 -0.16667
Possibly too few bands at point 173 0.83333 -0.16667 -0.83333
Possibly too few bands at point 174 1.50000 -0.16667 -0.16667
Possibly too few bands at point 175 0.83333 0.16667 0.83333
Possibly too few bands at point 176 1.50000 0.16667 1.50000
Possibly too few bands at point 177 -0.83333 0.83333 -0.16667
Possibly too few bands at point 178 -0.16667 0.83333 0.50000
Possibly too few bands at point 179 -0.83333 -0.83333 0.16667
Possibly too few bands at point 180 -0.16667 -0.83333 0.83333
Possibly too few bands at point 181 0.83333 0.83333 0.16667
Possibly too few bands at point 182 1.50000 0.83333 0.83333
Possibly too few bands at point 183 0.83333 -0.83333 -0.16667
Possibly too few bands at point 184 1.50000 -0.83333 0.50000
Possibly too few bands at point 185 -0.66667 0.00000 -0.66667
Possibly too few bands at point 186 0.00000 -0.00000 0.00000
Possibly too few bands at point 187 0.66667 -0.66667 0.00000
Possibly too few bands at point 188 1.33333 -0.66667 0.66667
Possibly too few bands at point 189 0.00000 -0.66667 -0.66667
Possibly too few bands at point 190 0.66667 -0.66667 0.00000
Possibly too few bands at point 191 -0.66667 0.00000 0.66667
Possibly too few bands at point 192 0.00000 -0.00000 1.33333
Possibly too few bands at point 193 0.66667 0.66667 0.00000
Possibly too few bands at point 194 1.33333 0.66667 0.66667
Possibly too few bands at point 195 -0.66667 0.66667 0.00000
Possibly too few bands at point 196 0.00000 0.66667 0.66667
Possibly too few bands at point 197 0.00000 0.00000 1.00000
Possibly too few bands at point 198 0.66667 -0.00000 1.66667
Possibly too few bands at point 199 -0.66667 -0.33333 -1.00000
Possibly too few bands at point 200 0.00000 -0.33333 -0.33333
Possibly too few bands at point 201 1.00000 -0.66667 0.33333
Possibly too few bands at point 202 1.66667 -0.66667 1.00000
Possibly too few bands at point 203 -0.33333 -1.00000 -0.66667
Possibly too few bands at point 204 0.33333 -1.00000 0.00000
Possibly too few bands at point 205 -0.66667 0.33333 1.00000
Possibly too few bands at point 206 0.00000 0.33333 1.66667
Possibly too few bands at point 207 1.00000 0.66667 -0.33333
Possibly too few bands at point 208 1.66667 0.66667 0.33333
Possibly too few bands at point 209 0.33333 -1.00000 0.66667
Possibly too few bands at point 210 1.00000 -1.00000 1.33333
Possibly too few bands at point 211 -1.00000 -0.66667 -0.33333
Possibly too few bands at point 212 -0.33333 -0.66667 0.33333
Possibly too few bands at point 213 -1.00000 0.66667 0.33333
Possibly too few bands at point 214 -0.33333 0.66667 1.00000
Possibly too few bands at point 215 0.66667 0.33333 -1.00000
Possibly too few bands at point 216 1.33333 0.33333 -0.33333
Possibly too few bands at point 217 -0.33333 1.00000 0.66667
Possibly too few bands at point 218 0.33333 1.00000 1.33333
Possibly too few bands at point 219 0.33333 1.00000 -0.66667
Possibly too few bands at point 220 1.00000 1.00000 0.00000
Possibly too few bands at point 221 -0.50000 -0.16667 -0.83333
Possibly too few bands at point 222 0.16667 -0.16667 -0.16667
Possibly too few bands at point 223 0.83333 -0.50000 0.16667
Possibly too few bands at point 224 1.50000 -0.50000 0.83333
Possibly too few bands at point 225 -0.16667 -0.83333 -0.50000
Possibly too few bands at point 226 0.50000 -0.83333 0.16667
Possibly too few bands at point 227 -0.50000 0.16667 0.83333
Possibly too few bands at point 228 0.16667 0.16667 1.50000
Possibly too few bands at point 229 0.83333 0.50000 -0.16667
Possibly too few bands at point 230 1.50000 0.50000 0.50000
Possibly too few bands at point 231 0.16667 -0.83333 0.50000
Possibly too few bands at point 232 0.83333 -0.83333 1.16667
Possibly too few bands at point 233 -0.83333 -0.50000 -0.16667
Possibly too few bands at point 234 -0.16667 -0.50000 0.50000
Possibly too few bands at point 235 -0.83333 0.50000 0.16667
Possibly too few bands at point 236 -0.16667 0.50000 0.83333
Possibly too few bands at point 237 0.50000 0.16667 -0.83333
Possibly too few bands at point 238 1.16667 0.16667 -0.16667
Possibly too few bands at point 239 -0.16667 0.83333 0.50000
Possibly too few bands at point 240 0.50000 0.83333 1.16667
Possibly too few bands at point 241 0.16667 0.83333 -0.50000
Possibly too few bands at point 242 0.83333 0.83333 0.16667
Possibly too few bands at point 243 0.33333 -1.00000 0.00000
Possibly too few bands at point 244 1.00000 -1.00000 0.66667
Possibly too few bands at point 245 0.00000 0.33333 1.00000
Possibly too few bands at point 246 0.66667 0.33333 1.66667
Possibly too few bands at point 247 -1.00000 0.00000 0.33333
Possibly too few bands at point 248 -0.33333 -0.00000 1.00000
Possibly too few bands at point 249 0.00000 -0.33333 -1.00000
Possibly too few bands at point 250 0.66667 -0.33333 -0.33333
Possibly too few bands at point 251 1.00000 0.00000 -0.33333
Possibly too few bands at point 252 1.66667 -0.00000 0.33333
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.6666667 -0.0000000 0.6666667 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30)
number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200
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
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, C_s (m) point group:
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A' To be done
Representation 2 1 modes -A' To be done
Representation 3 1 modes -A' To be done
Representation 4 1 modes -A' To be done
Representation 5 1 modes -A'' To be done
Representation 6 1 modes -A'' To be done
Alpha used in Ewald sum = 2.5000
PHONON : 17m54.52s CPU 8m57.92s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 546.4 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.386E-05
iter # 2 total cpu time : 557.3 secs av.it.: 8.8
thresh= 6.622E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-05
iter # 3 total cpu time : 567.5 secs av.it.: 8.2
thresh= 5.264E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.013E-07
iter # 4 total cpu time : 578.0 secs av.it.: 8.4
thresh= 4.487E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-08
iter # 5 total cpu time : 588.6 secs av.it.: 8.5
thresh= 1.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.109E-10
iter # 6 total cpu time : 599.1 secs av.it.: 8.5
thresh= 2.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.538E-12
iter # 7 total cpu time : 609.7 secs av.it.: 8.6
thresh= 2.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.552E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 617.6 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.575E-06
iter # 2 total cpu time : 628.6 secs av.it.: 9.0
thresh= 3.094E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.953E-06
iter # 3 total cpu time : 639.2 secs av.it.: 8.5
thresh= 2.440E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.596E-07
iter # 4 total cpu time : 649.4 secs av.it.: 8.1
thresh= 5.095E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.602E-09
iter # 5 total cpu time : 660.0 secs av.it.: 8.5
thresh= 5.101E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.418E-10
iter # 6 total cpu time : 670.5 secs av.it.: 8.4
thresh= 1.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-11
iter # 7 total cpu time : 681.2 secs av.it.: 8.6
thresh= 3.505E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.775E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 689.7 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.230E-05
iter # 2 total cpu time : 700.5 secs av.it.: 8.8
thresh= 6.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.528E-05
iter # 3 total cpu time : 710.8 secs av.it.: 8.2
thresh= 5.028E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.556E-07
iter # 4 total cpu time : 721.3 secs av.it.: 8.3
thresh= 7.454E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-08
iter # 5 total cpu time : 731.9 secs av.it.: 8.5
thresh= 1.053E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.132E-10
iter # 6 total cpu time : 742.4 secs av.it.: 8.5
thresh= 2.671E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.567E-12
iter # 7 total cpu time : 753.1 secs av.it.: 8.6
thresh= 2.563E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.365E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 761.1 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.009E-05
iter # 2 total cpu time : 772.0 secs av.it.: 9.0
thresh= 4.482E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.591E-05
iter # 3 total cpu time : 782.4 secs av.it.: 8.2
thresh= 5.090E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.854E-07
iter # 4 total cpu time : 792.8 secs av.it.: 8.3
thresh= 4.306E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.949E-09
iter # 5 total cpu time : 803.1 secs av.it.: 8.2
thresh= 5.431E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.730E-10
iter # 6 total cpu time : 813.8 secs av.it.: 8.6
thresh= 1.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-11
iter # 7 total cpu time : 824.5 secs av.it.: 8.6
thresh= 3.840E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 832.0 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.614E-07
iter # 2 total cpu time : 842.8 secs av.it.: 8.8
thresh= 8.726E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.358E-08
iter # 3 total cpu time : 853.5 secs av.it.: 8.6
thresh= 1.833E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-10
iter # 4 total cpu time : 863.8 secs av.it.: 8.2
thresh= 1.710E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.375E-12
iter # 5 total cpu time : 874.1 secs av.it.: 8.2
thresh= 1.837E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.479E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 882.3 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.798E-06
iter # 2 total cpu time : 893.2 secs av.it.: 8.8
thresh= 2.607E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.450E-07
iter # 3 total cpu time : 903.8 secs av.it.: 8.6
thresh= 5.873E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-10
iter # 4 total cpu time : 914.3 secs av.it.: 8.5
thresh= 1.420E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.188E-12
iter # 5 total cpu time : 924.6 secs av.it.: 8.1
thresh= 2.681E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.613E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 12
List of q in the star:
1 0.666666667 0.000000000 0.666666667
2 -0.666666667 0.000000000 -0.666666667
3 0.666666667 -0.666666667 0.000000000
4 0.000000000 -0.666666667 0.666666667
5 0.000000000 -0.666666667 -0.666666667
6 -0.666666667 0.000000000 0.666666667
7 0.666666667 0.666666667 0.000000000
8 -0.666666667 -0.666666667 0.000000000
9 -0.666666667 0.666666667 0.000000000
10 0.666666667 0.000000000 -0.666666667
11 0.000000000 0.666666667 0.666666667
12 0.000000000 0.666666667 -0.666666667
Diagonalizing the dynamical matrix
q = ( 0.666666667 -0.000000000 0.666666667 )
**************************************************************************
freq ( 1) = 10.086387 [THz] = 336.445641 [cm-1]
freq ( 2) = 13.796464 [THz] = 460.200509 [cm-1]
freq ( 3) = 15.873857 [THz] = 529.494876 [cm-1]
freq ( 4) = 21.902462 [THz] = 730.587478 [cm-1]
freq ( 5) = 22.151414 [THz] = 738.891628 [cm-1]
freq ( 6) = 25.021527 [THz] = 834.628290 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 336.4 [cm-1] --> A''
freq ( 2 - 2) = 460.2 [cm-1] --> A'
freq ( 3 - 3) = 529.5 [cm-1] --> A'
freq ( 4 - 4) = 730.6 [cm-1] --> A''
freq ( 5 - 5) = 738.9 [cm-1] --> A'
freq ( 6 - 6) = 834.6 [cm-1] --> A'
init_run : 1.10s CPU 0.55s WALL ( 3 calls)
electrons : 130.18s CPU 65.15s WALL ( 3 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
potinit : 0.05s CPU 0.02s WALL ( 3 calls)
Called by electrons:
c_bands : 130.17s CPU 65.15s WALL ( 3 calls)
v_of_rho : 0.04s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 9.40s CPU 4.72s WALL ( 11420 calls)
cegterg : 98.79s CPU 49.44s WALL ( 514 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1445.72s CPU 723.51s WALL ( 100923 calls)
g_psi : 1.02s CPU 0.51s WALL ( 5352 calls)
cdiaghg : 0.54s CPU 0.26s WALL ( 5866 calls)
Called by h_psi:
add_vuspsi : 9.03s CPU 4.46s WALL ( 100923 calls)
General routines
calbec : 19.25s CPU 9.54s WALL ( 204780 calls)
fft : 1.42s CPU 0.71s WALL ( 454 calls)
ffts : 5.32s CPU 2.68s WALL ( 1874 calls)
fftw : 1606.94s CPU 804.29s WALL ( 860368 calls)
davcio : 1.60s CPU 0.79s WALL ( 48733 calls)
Parallel routines
fft_scatter : 62.31s CPU 31.22s WALL ( 862696 calls)
PHONON : 30m47.21s CPU 15m24.70s WALL
INITIALIZATION:
phq_setup : 0.06s CPU 0.03s WALL ( 4 calls)
phq_init : 2.64s CPU 1.32s WALL ( 4 calls)
phq_init : 2.64s CPU 1.32s WALL ( 4 calls)
init_vloc : 0.02s CPU 0.01s WALL ( 4 calls)
init_us_1 : 0.43s CPU 0.22s WALL ( 4 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.98s CPU 0.49s WALL ( 4 calls)
phqscf : 1711.93s CPU 856.98s WALL ( 4 calls)
dynmatrix : 0.01s CPU 0.00s WALL ( 4 calls)
phqscf : 1711.93s CPU 856.98s WALL ( 4 calls)
solve_linter : 1709.25s CPU 855.61s WALL ( 18 calls)
drhodv : 2.63s CPU 1.33s WALL ( 18 calls)
dynmat0 : 0.98s CPU 0.49s WALL ( 4 calls)
dynmat_us : 0.88s CPU 0.44s WALL ( 4 calls)
d2ionq : 0.10s CPU 0.05s WALL ( 4 calls)
dynmat_us : 0.88s CPU 0.44s WALL ( 4 calls)
phqscf : 1711.93s CPU 856.98s WALL ( 4 calls)
solve_linter : 1709.25s CPU 855.61s WALL ( 18 calls)
solve_linter : 1709.25s CPU 855.61s WALL ( 18 calls)
dvqpsi_us : 32.71s CPU 16.39s WALL ( 1638 calls)
ortho : 1.42s CPU 0.70s WALL ( 9626 calls)
cgsolve : 1367.14s CPU 684.17s WALL ( 9626 calls)
incdrhoscf : 160.91s CPU 80.60s WALL ( 9626 calls)
vpsifft : 130.72s CPU 65.49s WALL ( 7988 calls)
dv_of_drho : 1.32s CPU 0.66s WALL ( 130 calls)
mix_pot : 0.48s CPU 0.27s WALL ( 105 calls)
ef_shift : 0.20s CPU 0.10s WALL ( 10 calls)
localdos : 0.53s CPU 0.27s WALL ( 2 calls)
psymdvscf : 3.96s CPU 1.98s WALL ( 105 calls)
dvqpsi_us : 32.71s CPU 16.39s WALL ( 1638 calls)
dvqpsi_us_on : 0.63s CPU 0.31s WALL ( 1638 calls)
cgsolve : 1367.14s CPU 684.17s WALL ( 9626 calls)
ch_psi : 1355.24s CPU 678.27s WALL ( 94543 calls)
ch_psi : 1355.24s CPU 678.27s WALL ( 94543 calls)
last : 28.81s CPU 14.37s WALL ( 94543 calls)
add_vuspsi : 9.03s CPU 4.46s WALL ( 100923 calls)
incdrhoscf : 160.91s CPU 80.60s WALL ( 9626 calls)
General routines
calbec : 19.25s CPU 9.54s WALL ( 204780 calls)
fft : 1.42s CPU 0.71s WALL ( 454 calls)
ffts : 5.32s CPU 2.68s WALL ( 1874 calls)
fftw : 1606.94s CPU 804.29s WALL ( 860368 calls)
davcio : 1.60s CPU 0.79s WALL ( 48733 calls)
write_rec : 0.22s CPU 0.13s WALL ( 123 calls)
PHONON : 30m47.21s CPU 15m24.70s WALL
This run was terminated on: 12:43:11 21Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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