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Program PHONON v.5.4.0 (svn rev. 12464) starts on 7Jun2016 at 18:38:41
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:
./diam.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_3.98148.UPF: wavefunction(s) 3d renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 367 367 121 4645 4645 893
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 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) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
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)= 6.64245 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 C 12.0108 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 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200
PseudoPot. # 1 for C read from file:
./C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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, O_h (m-3m) point group:
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 = 2.5000
PHONON : 0.54s CPU 0.34s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -1.2432E-17 8.5713E-39
Pert. # 2: Fermi energy shift (Ry) = -9.8301E-18 -5.8775E-39
Pert. # 3: Fermi energy shift (Ry) = -4.9150E-18 -3.4285E-39
iter # 1 total cpu time : 0.9 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.953E-07
Pert. # 1: Fermi energy shift (Ry) = -6.1438E-18 -4.2091E-41
Pert. # 2: Fermi energy shift (Ry) = 1.2721E-17 -5.5101E-40
Pert. # 3: Fermi energy shift (Ry) = -1.1565E-18 -4.5918E-41
iter # 2 total cpu time : 1.7 secs av.it.: 8.9
thresh= 8.918E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.305E-10
Pert. # 1: Fermi energy shift (Ry) = -3.6140E-19 8.8368E-41
Pert. # 2: Fermi energy shift (Ry) = -5.7824E-19 1.1766E-40
Pert. # 3: Fermi energy shift (Ry) = 2.6021E-18 4.3048E-42
iter # 3 total cpu time : 2.4 secs av.it.: 7.8
thresh= 1.518E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.150E-11
Pert. # 1: Fermi energy shift (Ry) = -1.8070E-18 4.5918E-41
Pert. # 2: Fermi energy shift (Ry) = -1.7347E-18 1.4325E-40
Pert. # 3: Fermi energy shift (Ry) = -6.7943E-18 3.0612E-41
iter # 4 total cpu time : 3.1 secs av.it.: 7.8
thresh= 4.636E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.063E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 4.0124E-36
Pert. # 2: Fermi energy shift (Ry) = 1.3786E-25 -9.7801E-36
Pert. # 3: Fermi energy shift (Ry) = -2.2058E-24 5.0154E-36
iter # 1 total cpu time : 3.7 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.679E-07
Pert. # 1: Fermi energy shift (Ry) = 1.5854E-24 -6.8571E-39
Pert. # 2: Fermi energy shift (Ry) = 1.2408E-24 3.9183E-38
Pert. # 3: Fermi energy shift (Ry) = -1.3786E-25 1.9102E-38
iter # 2 total cpu time : 4.4 secs av.it.: 8.9
thresh= 6.066E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-10
Pert. # 1: Fermi energy shift (Ry) = 1.8612E-24 -7.3468E-40
Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 -7.3468E-40
Pert. # 3: Fermi energy shift (Ry) = -7.8582E-24 7.3468E-40
iter # 3 total cpu time : 5.2 secs av.it.: 8.2
thresh= 1.871E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.796E-11
Pert. # 1: Fermi energy shift (Ry) = 1.4476E-24 -3.3673E-40
Pert. # 2: Fermi energy shift (Ry) = -4.1359E-25 -4.8979E-40
Pert. # 3: Fermi energy shift (Ry) = 3.5844E-24 1.1939E-39
iter # 4 total cpu time : 5.9 secs av.it.: 8.3
thresh= 5.288E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-14
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) = 0.457567 [THz] = 15.262804 [cm-1]
freq ( 2) = 0.457567 [THz] = 15.262804 [cm-1]
freq ( 3) = 0.457567 [THz] = 15.262804 [cm-1]
freq ( 4) = 27.944233 [THz] = 932.119268 [cm-1]
freq ( 5) = 27.944233 [THz] = 932.119268 [cm-1]
freq ( 6) = 27.944233 [THz] = 932.119268 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = 15.3 [cm-1] --> T_1u G_15 G_4- I
freq ( 4 - 6) = 932.1 [cm-1] --> T_2g G_25' G_5+ R
Calculation of q = -0.3333333 0.3333333 -0.3333333
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 367 367 139 4645 4645 1037
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 7.96
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)= 6.642450 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 C read from file:
./C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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
C 3.98 12.01078 C ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C 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: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 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/diam.q_2/diam.save/charge-density.dat
Starting wfc are 18 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.26E-10, avg # of iterations = 8.5
total cpu time spent up to now is 2.4 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 12.9067 ev
Writing output data file diam.save
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 -0.50000
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 0.16667 -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 -0.66667
Possibly too few bands at point 41 0.33333 0.33333 0.33333
Possibly too few bands at point 42 0.00000 0.66667 0.00000
Possibly too few bands at point 43 0.33333 -0.33333 0.33333
Possibly too few bands at point 45 -0.50000 -0.50000 0.50000
Possibly too few bands at point 46 -0.83333 -0.16667 0.16667
Possibly too few bands at point 47 0.00000 -0.33333 0.00000
Possibly too few bands at point 48 -0.33333 0.00000 -0.33333
Possibly too few bands at point 49 0.16667 0.50000 -0.16667
Possibly too few bands at point 50 -0.16667 0.83333 -0.50000
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 -0.16667 -0.50000
Possibly too few bands at point 57 0.50000 -0.16667 -0.16667
Possibly too few bands at point 58 0.16667 0.16667 -0.50000
Possibly too few bands at point 59 -0.66667 -0.33333 0.66667
Possibly too few bands at point 60 -1.00000 -0.00000 0.33333
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 0.66667 0.33333
Possibly too few bands at point 67 -0.33333 0.66667 0.66667
Possibly too few bands at point 68 -0.66667 1.00000 0.33333
Possibly too few bands at point 69 -0.50000 -0.16667 0.50000
Possibly too few bands at point 70 -0.83333 0.16667 0.16667
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 0.50000 0.16667
Possibly too few bands at point 77 -0.16667 0.50000 0.50000
Possibly too few bands at point 78 -0.50000 0.83333 0.16667
Possibly too few bands at point 79 -0.33333 0.00000 0.33333
Possibly too few bands at point 80 -0.66667 0.33333 -0.00000
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 0.00000 -0.66667 0.00000
Possibly too few bands at point 84 -0.33333 -0.33333 -0.33333
Possibly too few bands at point 85 -0.83333 -0.16667 0.83333
Possibly too few bands at point 86 -1.16667 0.16667 0.50000
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 0.50000 0.50000
Possibly too few bands at point 93 -0.16667 0.83333 0.83333
Possibly too few bands at point 94 -0.50000 1.16667 0.50000
Possibly too few bands at point 95 -0.66667 0.00000 0.66667
Possibly too few bands at point 96 -1.00000 0.33333 0.33333
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 -0.66667 -0.33333 1.00000
Possibly too few bands at point 100 -1.00000 0.00000 0.66667
Possibly too few bands at point 101 -1.00000 0.33333 -0.66667
Possibly too few bands at point 102 -1.33333 0.66667 -1.00000
Possibly too few bands at point 103 1.00000 0.33333 0.66667
Possibly too few bands at point 104 0.66667 0.66667 0.33333
Possibly too few bands at point 105 -0.50000 -0.16667 0.83333
Possibly too few bands at point 106 -0.83333 0.16667 0.50000
Possibly too few bands at point 107 -0.83333 -0.16667 -0.50000
Possibly too few bands at point 108 -1.16667 0.16667 -0.83333
Possibly too few bands at point 109 0.83333 0.16667 0.50000
Possibly too few bands at point 110 0.50000 0.50000 0.16667
Possibly too few bands at point 111 0.33333 -1.00000 0.00000
Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
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)= 6.64245 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 C 12.0108 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 = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200
PseudoPot. # 1 for C read from file:
./C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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 : 16.88s CPU 8.56s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 9.3 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-03
iter # 2 total cpu time : 10.1 secs av.it.: 7.3
thresh= 3.493E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.729E-03
iter # 3 total cpu time : 10.8 secs av.it.: 6.3
thresh= 6.107E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.262E-06
iter # 4 total cpu time : 11.6 secs av.it.: 7.5
thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.814E-08
iter # 5 total cpu time : 12.4 secs av.it.: 7.7
thresh= 2.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.671E-10
iter # 6 total cpu time : 13.3 secs av.it.: 7.8
thresh= 2.583E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.772E-11
iter # 7 total cpu time : 14.0 secs av.it.: 7.2
thresh= 7.597E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.774E-11
iter # 8 total cpu time : 14.8 secs av.it.: 6.6
thresh= 7.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.457E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 15.5 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-03
iter # 2 total cpu time : 16.3 secs av.it.: 7.3
thresh= 3.493E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.729E-03
iter # 3 total cpu time : 17.0 secs av.it.: 6.3
thresh= 6.107E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.263E-06
iter # 4 total cpu time : 17.9 secs av.it.: 7.5
thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.806E-08
iter # 5 total cpu time : 18.7 secs av.it.: 7.7
thresh= 2.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.715E-10
iter # 6 total cpu time : 19.5 secs av.it.: 7.8
thresh= 2.591E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.247E-11
iter # 7 total cpu time : 20.3 secs av.it.: 7.1
thresh= 7.904E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-11
iter # 8 total cpu time : 21.0 secs av.it.: 6.6
thresh= 7.639E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.353E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 22.4 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-06
iter # 2 total cpu time : 24.2 secs av.it.: 8.9
thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.214E-09
iter # 3 total cpu time : 26.1 secs av.it.: 8.9
thresh= 5.670E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.513E-11
iter # 4 total cpu time : 27.8 secs av.it.: 8.4
thresh= 8.668E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.912E-12
iter # 5 total cpu time : 29.6 secs av.it.: 8.1
thresh= 1.706E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.967E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 30.9 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-06
iter # 2 total cpu time : 32.8 secs av.it.: 8.9
thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.203E-09
iter # 3 total cpu time : 34.6 secs av.it.: 8.8
thresh= 5.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.506E-11
iter # 4 total cpu time : 36.3 secs av.it.: 8.3
thresh= 8.664E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-12
iter # 5 total cpu time : 38.0 secs av.it.: 8.1
thresh= 1.705E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.932E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 8
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
5 0.333333333 -0.333333333 0.333333333
6 -0.333333333 -0.333333333 -0.333333333
7 0.333333333 -0.333333333 -0.333333333
8 -0.333333333 -0.333333333 0.333333333
Diagonalizing the dynamical matrix
q = ( -0.333333333 0.333333333 -0.333333333 )
**************************************************************************
freq ( 1) = 14.902102 [THz] = 497.080630 [cm-1]
freq ( 2) = 14.902102 [THz] = 497.080630 [cm-1]
freq ( 3) = 26.520058 [THz] = 884.613928 [cm-1]
freq ( 4) = 33.624925 [THz] = 1121.606777 [cm-1]
freq ( 5) = 33.624925 [THz] = 1121.606777 [cm-1]
freq ( 6) = 37.499230 [THz] = 1250.839681 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 497.1 [cm-1] --> E L_3
freq ( 3 - 3) = 884.6 [cm-1] --> A_1 L_1
freq ( 4 - 5) = 1121.6 [cm-1] --> E L_3
freq ( 6 - 6) = 1250.8 [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 367 367 127 4645 4645 965
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 7.96
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)= 6.642450 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 C read from file:
./C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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
C 3.98 12.01078 C ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 96 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370
k( 4) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0000000
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0000000
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 8) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
k( 10) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0370370
k( 12) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0000000
k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0370370
k( 14) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0000000
k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0370370
k( 16) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
k( 18) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0000000
k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593
k( 20) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0000000
k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0370370
k( 22) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0000000
k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0370370
k( 24) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0000000
k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0092593
k( 26) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0370370
k( 28) = ( 0.6666667 0.3333333 1.0000000), wk = 0.0000000
k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0740741
k( 30) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0000000
k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0370370
k( 32) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k( 33) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0370370
k( 34) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0000000
k( 35) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370
k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0000000
k( 37) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0370370
k( 38) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0000000
k( 39) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0092593
k( 40) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000
k( 41) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0740741
k( 42) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0000000
k( 43) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370
k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0000000
k( 45) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0740741
k( 46) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0000000
k( 47) = ( 0.3333333 -0.6666667 0.6666667), wk = 0.0740741
k( 48) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0000000
k( 49) = ( -0.6666667 0.3333333 -0.6666667), wk = 0.0370370
k( 50) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0000000
k( 51) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0740741
k( 52) = ( -0.6666667 1.3333333 -0.3333333), wk = 0.0000000
k( 53) = ( 0.1666667 -0.5000000 0.5000000), wk = 0.0740741
k( 54) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0000000
k( 55) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0370370
k( 56) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0000000
k( 57) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0740741
k( 58) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0000000
k( 59) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370
k( 60) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0000000
k( 61) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370
k( 62) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0000000
k( 63) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0370370
k( 64) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0000000
k( 65) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0092593
k( 66) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 67) = ( 0.1666667 -0.8333333 0.8333333), wk = 0.0740741
k( 68) = ( 0.1666667 -0.1666667 0.8333333), wk = 0.0000000
k( 69) = ( -0.8333333 0.1666667 -0.8333333), wk = 0.0370370
k( 70) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0000000
k( 71) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0740741
k( 72) = ( -0.8333333 1.5000000 -0.1666667), wk = 0.0000000
k( 73) = ( 0.0000000 -0.6666667 0.6666667), wk = 0.0370370
k( 74) = ( 0.0000000 -0.0000000 0.6666667), wk = 0.0000000
k( 75) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0370370
k( 76) = ( -0.6666667 1.3333333 0.0000000), wk = 0.0000000
k( 77) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0185185
k( 78) = ( 1.0000000 0.6666667 0.0000000), wk = 0.0000000
k( 79) = ( 0.3333333 -1.0000000 0.6666667), wk = 0.0740741
k( 80) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0000000
k( 81) = ( -1.0000000 0.3333333 -0.6666667), wk = 0.0370370
k( 82) = ( -1.0000000 1.0000000 -0.6666667), wk = 0.0000000
k( 83) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0370370
k( 84) = ( 1.0000000 1.3333333 -0.3333333), wk = 0.0000000
k( 85) = ( -1.0000000 -0.6666667 -0.3333333), wk = 0.0370370
k( 86) = ( -1.0000000 0.0000000 -0.3333333), wk = 0.0000000
k( 87) = ( 0.1666667 -0.8333333 0.5000000), wk = 0.0740741
k( 88) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0000000
k( 89) = ( 0.8333333 0.5000000 -0.1666667), wk = 0.0740741
k( 90) = ( 0.8333333 1.1666667 -0.1666667), wk = 0.0000000
k( 91) = ( 1.0000000 0.0000000 -0.3333333), wk = 0.0370370
k( 92) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0000000
k( 93) = ( 0.0000000 -0.3333333 -1.0000000), wk = 0.0185185
k( 94) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0000000
k( 95) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0185185
k( 96) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 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/diam.q_3/diam.save/charge-density.dat
Starting wfc are 18 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.26E-10, avg # of iterations = 8.4
total cpu time spent up to now is 4.5 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
-8.0055 13.7985 13.7985 13.7985
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
-3.8432 6.7389 8.2932 8.2932
k =-0.1667 0.1667-0.1667 ( 570 PWs) bands (ev):
-7.2109 10.0013 12.7371 12.7371
k =-0.1667 0.8333-0.1667 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev):
-4.8750 4.2948 11.4013 11.4013
k =-0.3333 1.0000-0.3333 ( 572 PWs) bands (ev):
-0.2386 2.8459 4.0666 8.9455
k = 0.5000-0.5000 0.5000 ( 580 PWs) bands (ev):
-1.8681 0.0421 10.9078 10.9078
k = 0.5000 0.1667 0.5000 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev):
-6.9471 11.1243 11.1243 11.6634
k = 0.0000 1.0000 0.0000 ( 588 PWs) bands (ev):
1.0060 1.0060 7.2737 7.2737
k =-0.1667 0.5000-0.1667 ( 579 PWs) bands (ev):
-5.1260 6.5063 9.8216 10.3647
k =-0.1667 1.1667-0.1667 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k = 0.6667-0.3333 0.6667 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k = 0.6667 0.3333 0.6667 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k = 0.5000-0.1667 0.5000 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k = 0.5000 0.5000 0.5000 ( 580 PWs) bands (ev):
-1.8681 0.0421 10.9078 10.9078
k = 0.3333 0.0000 0.3333 ( 572 PWs) bands (ev):
-5.9022 8.0966 8.8413 12.3799
k = 0.3333 0.6667 0.3333 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
-3.8432 6.7389 8.2932 8.2932
k = 0.0000 1.3333 0.0000 ( 576 PWs) bands (ev):
-3.8432 6.7389 8.2932 8.2932
k = 0.8333-0.1667 0.8333 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k = 0.8333 0.5000 0.8333 ( 579 PWs) bands (ev):
-5.1260 6.5063 9.8216 10.3647
k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev):
-0.2386 2.8459 4.0666 8.9455
k = 0.6667 0.6667 0.6667 ( 589 PWs) bands (ev):
-4.8750 4.2948 11.4013 11.4013
k = 0.0000-1.0000 0.0000 ( 588 PWs) bands (ev):
1.0060 1.0060 7.2737 7.2737
k = 0.0000-0.3333 0.0000 ( 572 PWs) bands (ev):
-6.9471 11.1243 11.1243 11.6634
k = 0.6667-0.3333 1.0000 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k = 0.6667 0.3333 1.0000 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k = 0.5000-0.1667 0.8333 ( 574 PWs) bands (ev):
-0.0613 1.8684 5.8454 7.6333
k = 0.5000 0.5000 0.8333 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k =-0.3333-1.0000 0.0000 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
k =-0.3333-0.3333 0.0000 ( 572 PWs) bands (ev):
-5.9022 8.0966 8.8413 12.3799
k = 0.1667-0.1667 0.1667 ( 570 PWs) bands (ev):
-7.2109 10.0013 12.7371 12.7371
k = 0.1667 0.5000 0.1667 ( 579 PWs) bands (ev):
-5.1260 6.5063 9.8216 10.3647
k = 0.3333-0.3333 0.3333 ( 589 PWs) bands (ev):
-4.8750 4.2948 11.4013 11.4013
k = 0.3333 0.3333 0.3333 ( 589 PWs) bands (ev):
-4.8750 4.2948 11.4013 11.4013
k =-0.3333 0.0000 0.0000 ( 572 PWs) bands (ev):
-6.9471 11.1243 11.1243 11.6634
k =-0.3333 0.6667 0.0000 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k = 0.0000-0.3333 0.0000 ( 572 PWs) bands (ev):
-6.9471 11.1243 11.1243 11.6634
k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev):
-6.9471 11.1243 11.1243 11.6634
k =-0.5000 0.1667-0.1667 ( 579 PWs) bands (ev):
-5.1260 6.5063 9.8216 10.3647
k =-0.5000 0.8333-0.1667 ( 574 PWs) bands (ev):
-0.0613 1.8684 5.8454 7.6333
k = 0.1667-0.5000 0.1667 ( 579 PWs) bands (ev):
-5.1260 6.5063 9.8216 10.3647
k = 0.1667 0.1667 0.1667 ( 570 PWs) bands (ev):
-7.2109 10.0013 12.7371 12.7371
k = 0.1667-0.1667 0.5000 ( 579 PWs) bands (ev):
-5.1260 6.5063 9.8216 10.3647
k = 0.1667 0.5000 0.5000 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k = 0.3333-0.6667 0.6667 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k = 0.3333 0.0000 0.6667 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k =-0.6667 0.3333-0.6667 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k =-0.6667 1.0000-0.6667 ( 572 PWs) bands (ev):
-5.9022 8.0966 8.8413 12.3799
k =-0.6667 0.6667-0.3333 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k =-0.6667 1.3333-0.3333 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k = 0.1667-0.5000 0.5000 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k = 0.1667 0.1667 0.5000 ( 579 PWs) bands (ev):
-5.1260 6.5063 9.8216 10.3647
k =-0.5000 0.1667-0.5000 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k =-0.5000 0.8333-0.5000 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k =-0.5000 0.5000-0.1667 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k =-0.5000 1.1667-0.1667 ( 574 PWs) bands (ev):
-0.0613 1.8684 5.8454 7.6333
k = 0.0000-0.3333 0.3333 ( 572 PWs) bands (ev):
-5.9022 8.0966 8.8413 12.3799
k = 0.0000 0.3333 0.3333 ( 572 PWs) bands (ev):
-5.9022 8.0966 8.8413 12.3799
k =-0.3333 0.3333 0.0000 ( 572 PWs) bands (ev):
-5.9022 8.0966 8.8413 12.3799
k =-0.3333 1.0000 0.0000 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
k =-0.6667 0.0000 0.0000 ( 576 PWs) bands (ev):
-3.8432 6.7389 8.2932 8.2932
k =-0.6667 0.6667 0.0000 ( 572 PWs) bands (ev):
-0.2386 2.8459 4.0666 8.9455
k = 0.0000-0.6667 0.0000 ( 576 PWs) bands (ev):
-3.8432 6.7389 8.2932 8.2932
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
-8.0055 13.7985 13.7985 13.7985
k = 0.1667-0.8333 0.8333 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k = 0.1667-0.1667 0.8333 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k =-0.8333 0.1667-0.8333 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k =-0.8333 0.8333-0.8333 ( 570 PWs) bands (ev):
-7.2109 10.0013 12.7371 12.7371
k =-0.8333 0.8333-0.1667 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k =-0.8333 1.5000-0.1667 ( 574 PWs) bands (ev):
-0.0613 1.8684 5.8454 7.6333
k = 0.0000-0.6667 0.6667 ( 572 PWs) bands (ev):
-0.2386 2.8459 4.0666 8.9455
k = 0.0000-0.0000 0.6667 ( 576 PWs) bands (ev):
-3.8432 6.7389 8.2932 8.2932
k =-0.6667 0.6667 0.0000 ( 572 PWs) bands (ev):
-0.2386 2.8459 4.0666 8.9455
k =-0.6667 1.3333 0.0000 ( 572 PWs) bands (ev):
-0.2386 2.8459 4.0666 8.9455
k = 1.0000 0.0000 0.0000 ( 588 PWs) bands (ev):
1.0060 1.0060 7.2737 7.2737
k = 1.0000 0.6667 0.0000 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
k = 0.3333-1.0000 0.6667 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k = 0.3333-0.3333 0.6667 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k =-1.0000 0.3333-0.6667 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k =-1.0000 1.0000-0.6667 ( 572 PWs) bands (ev):
-6.9471 11.1243 11.1243 11.6634
k = 1.0000 0.6667-0.3333 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k = 1.0000 1.3333-0.3333 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k =-1.0000-0.6667-0.3333 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k =-1.0000 0.0000-0.3333 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
k = 0.1667-0.8333 0.5000 ( 574 PWs) bands (ev):
-0.0613 1.8684 5.8454 7.6333
k = 0.1667-0.1667 0.5000 ( 579 PWs) bands (ev):
-5.1260 6.5063 9.8216 10.3647
k = 0.8333 0.5000-0.1667 ( 574 PWs) bands (ev):
-0.0613 1.8684 5.8454 7.6333
k = 0.8333 1.1667-0.1667 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k = 1.0000 0.0000-0.3333 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
k = 1.0000 0.6667-0.3333 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k = 0.0000-0.3333-1.0000 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
k = 0.0000 0.3333-1.0000 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
k = 0.0000 0.3333-1.0000 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
k = 0.0000 1.0000-1.0000 ( 588 PWs) bands (ev):
1.0060 1.0060 7.2737 7.2737
the Fermi energy is 12.9067 ev
Writing output data file diam.save
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 0.33333 -0.33333 0.33333
Possibly too few bands at point 36 0.33333 0.33333 0.33333
Possibly too few bands at point 37 -0.33333 0.00000 0.00000
Possibly too few bands at point 38 -0.33333 0.66667 0.00000
Possibly too few bands at point 39 0.00000 -0.33333 0.00000
Possibly too few bands at point 40 0.00000 0.33333 0.00000
Possibly too few bands at point 41 -0.50000 0.16667 -0.16667
Possibly too few bands at point 42 -0.50000 0.83333 -0.16667
Possibly too few bands at point 43 0.16667 -0.50000 0.16667
Possibly too few bands at point 44 0.16667 0.16667 0.16667
Possibly too few bands at point 45 0.16667 -0.16667 0.50000
Possibly too few bands at point 46 0.16667 0.50000 0.50000
Possibly too few bands at point 47 0.33333 -0.66667 0.66667
Possibly too few bands at point 48 0.33333 0.00000 0.66667
Possibly too few bands at point 49 -0.66667 0.33333 -0.66667
Possibly too few bands at point 50 -0.66667 1.00000 -0.66667
Possibly too few bands at point 51 -0.66667 0.66667 -0.33333
Possibly too few bands at point 52 -0.66667 1.33333 -0.33333
Possibly too few bands at point 53 0.16667 -0.50000 0.50000
Possibly too few bands at point 54 0.16667 0.16667 0.50000
Possibly too few bands at point 55 -0.50000 0.16667 -0.50000
Possibly too few bands at point 56 -0.50000 0.83333 -0.50000
Possibly too few bands at point 57 -0.50000 0.50000 -0.16667
Possibly too few bands at point 58 -0.50000 1.16667 -0.16667
Possibly too few bands at point 59 0.00000 -0.33333 0.33333
Possibly too few bands at point 60 0.00000 0.33333 0.33333
Possibly too few bands at point 61 -0.33333 0.33333 0.00000
Possibly too few bands at point 62 -0.33333 1.00000 0.00000
Possibly too few bands at point 63 -0.66667 0.00000 0.00000
Possibly too few bands at point 64 -0.66667 0.66667 0.00000
Possibly too few bands at point 65 0.00000 -0.66667 0.00000
Possibly too few bands at point 67 0.16667 -0.83333 0.83333
Possibly too few bands at point 68 0.16667 -0.16667 0.83333
Possibly too few bands at point 69 -0.83333 0.16667 -0.83333
Possibly too few bands at point 70 -0.83333 0.83333 -0.83333
Possibly too few bands at point 71 -0.83333 0.83333 -0.16667
Possibly too few bands at point 72 -0.83333 1.50000 -0.16667
Possibly too few bands at point 73 0.00000 -0.66667 0.66667
Possibly too few bands at point 74 0.00000 -0.00000 0.66667
Possibly too few bands at point 75 -0.66667 0.66667 0.00000
Possibly too few bands at point 76 -0.66667 1.33333 0.00000
Possibly too few bands at point 77 1.00000 0.00000 0.00000
Possibly too few bands at point 78 1.00000 0.66667 0.00000
Possibly too few bands at point 79 0.33333 -1.00000 0.66667
Possibly too few bands at point 80 0.33333 -0.33333 0.66667
Possibly too few bands at point 81 -1.00000 0.33333 -0.66667
Possibly too few bands at point 82 -1.00000 1.00000 -0.66667
Possibly too few bands at point 83 1.00000 0.66667 -0.33333
Possibly too few bands at point 84 1.00000 1.33333 -0.33333
Possibly too few bands at point 85 -1.00000 -0.66667 -0.33333
Possibly too few bands at point 86 -1.00000 0.00000 -0.33333
Possibly too few bands at point 87 0.16667 -0.83333 0.50000
Possibly too few bands at point 88 0.16667 -0.16667 0.50000
Possibly too few bands at point 89 0.83333 0.50000 -0.16667
Possibly too few bands at point 90 0.83333 1.16667 -0.16667
Possibly too few bands at point 91 1.00000 0.00000 -0.33333
Possibly too few bands at point 92 1.00000 0.66667 -0.33333
Possibly too few bands at point 93 0.00000 -0.33333 -1.00000
Possibly too few bands at point 94 0.00000 0.33333 -1.00000
Possibly too few bands at point 95 0.00000 0.33333 -1.00000
Possibly too few bands at point 96 0.00000 1.00000 -1.00000
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
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)= 6.64245 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 C 12.0108 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 )
8 Sym.Ops. (no q -> -q+G )
G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 96 Methfessel-Paxton smearing, width (Ry)= 0.0200
PseudoPot. # 1 for C read from file:
./C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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_4v (4mm) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes -A_1 G_1 D_1 To be done
Representation 2 1 modes -B_2 G_4 D_2' To be done
Representation 3 2 modes -E G_5 D_5 To be done
Representation 4 2 modes -E G_5 D_5 To be done
Alpha used in Ewald sum = 2.5000
PHONON : 1m19.68s CPU 0m40.15s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 40.7 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-03
iter # 2 total cpu time : 41.3 secs av.it.: 7.1
thresh= 3.425E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-03
iter # 3 total cpu time : 41.9 secs av.it.: 6.3
thresh= 4.851E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.968E-07
iter # 4 total cpu time : 42.5 secs av.it.: 6.8
thresh= 7.725E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.861E-10
iter # 5 total cpu time : 43.2 secs av.it.: 7.6
thresh= 1.364E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-11
iter # 6 total cpu time : 43.8 secs av.it.: 7.1
thresh= 5.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.120E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 44.4 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.047E-05
iter # 2 total cpu time : 45.0 secs av.it.: 7.7
thresh= 5.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.862E-06
iter # 3 total cpu time : 45.7 secs av.it.: 7.5
thresh= 2.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.510E-07
iter # 4 total cpu time : 46.3 secs av.it.: 7.4
thresh= 3.887E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.907E-10
iter # 5 total cpu time : 47.0 secs av.it.: 7.4
thresh= 1.977E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.891E-12
iter # 6 total cpu time : 47.6 secs av.it.: 6.9
thresh= 1.700E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.343E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 48.7 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.499E-06
iter # 2 total cpu time : 50.1 secs av.it.: 8.6
thresh= 1.871E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.364E-08
iter # 3 total cpu time : 51.5 secs av.it.: 8.4
thresh= 2.316E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.468E-10
iter # 4 total cpu time : 52.9 secs av.it.: 8.5
thresh= 1.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.369E-12
iter # 5 total cpu time : 54.3 secs av.it.: 8.0
thresh= 1.836E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 55.5 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.397E-06
iter # 2 total cpu time : 56.9 secs av.it.: 8.5
thresh= 1.548E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.608E-08
iter # 3 total cpu time : 58.3 secs av.it.: 8.4
thresh= 1.900E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.150E-10
iter # 4 total cpu time : 59.8 secs av.it.: 8.4
thresh= 1.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.717E-12
iter # 5 total cpu time : 61.1 secs av.it.: 8.0
thresh= 1.648E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.162E-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 -0.666666667 0.000000000 0.000000000
3 0.000000000 -0.666666667 0.000000000
4 0.000000000 0.000000000 0.666666667
5 0.000000000 0.000000000 -0.666666667
6 0.666666667 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.666666667 0.000000000 )
**************************************************************************
freq ( 1) = 20.208979 [THz] = 674.098989 [cm-1]
freq ( 2) = 20.208979 [THz] = 674.098989 [cm-1]
freq ( 3) = 28.588071 [THz] = 953.595397 [cm-1]
freq ( 4) = 34.750034 [THz] = 1159.136381 [cm-1]
freq ( 5) = 34.750034 [THz] = 1159.136381 [cm-1]
freq ( 6) = 39.481423 [THz] = 1316.958502 [cm-1]
**************************************************************************
Mode symmetry, C_4v (4mm) point group:
freq ( 1 - 2) = 674.1 [cm-1] --> E G_5 D_5
freq ( 3 - 3) = 953.6 [cm-1] --> A_1 G_1 D_1
freq ( 4 - 5) = 1159.1 [cm-1] --> E G_5 D_5
freq ( 6 - 6) = 1317.0 [cm-1] --> B_2 G_4 D_2'
Calculation of q = 0.6666667 -0.0000000 0.6666667
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 367 367 151 4645 4645 1211
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 7.96
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)= 6.642450 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 C read from file:
./C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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
C 3.98 12.01078 C ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C 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: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 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/diam.q_4/diam.save/charge-density.dat
Starting wfc are 18 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.26E-10, avg # of iterations = 8.5
total cpu time spent up to now is 7.9 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 12.9067 ev
Writing output data file diam.save
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 0.50000 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 0.83333
Possibly too few bands at point 37 -0.33333 0.33333 0.33333
Possibly too few bands at point 38 0.33333 0.33333 1.00000
Possibly too few bands at point 39 0.33333 0.33333 0.33333
Possibly too few bands at point 40 1.00000 0.33333 1.00000
Possibly too few bands at point 41 0.50000 -0.50000 -0.50000
Possibly too few bands at point 42 1.16667 -0.50000 0.16667
Possibly too few bands at point 43 -0.33333 0.00000 0.00000
Possibly too few bands at point 44 0.33333 -0.00000 0.66667
Possibly too few bands at point 45 0.00000 0.00000 0.33333
Possibly too few bands at point 46 0.66667 -0.00000 1.00000
Possibly too few bands at point 47 -0.16667 0.50000 0.16667
Possibly too few bands at point 48 0.50000 0.50000 0.83333
Possibly too few bands at point 49 0.16667 0.50000 0.16667
Possibly too few bands at point 50 0.83333 0.50000 0.83333
Possibly too few bands at point 51 -0.50000 0.16667 -0.16667
Possibly too few bands at point 52 0.16667 0.16667 0.50000
Possibly too few bands at point 53 0.16667 -0.16667 0.50000
Possibly too few bands at point 54 0.83333 -0.16667 1.16667
Possibly too few bands at point 55 0.16667 0.16667 -0.50000
Possibly too few bands at point 56 0.83333 0.16667 0.16667
Possibly too few bands at point 57 -0.16667 0.16667 0.50000
Possibly too few bands at point 58 0.50000 0.16667 1.16667
Possibly too few bands at point 59 0.66667 -0.33333 -0.66667
Possibly too few bands at point 60 1.33333 -0.33333 0.00000
Possibly too few bands at point 61 -0.66667 -0.33333 -0.66667
Possibly too few bands at point 62 0.00000 -0.33333 0.00000
Possibly too few bands at point 63 0.33333 -0.66667 0.66667
Possibly too few bands at point 64 1.00000 -0.66667 1.33333
Possibly too few bands at point 65 -0.66667 0.66667 -0.33333
Possibly too few bands at point 66 0.00000 0.66667 0.33333
Possibly too few bands at point 67 -0.66667 -0.66667 0.33333
Possibly too few bands at point 68 0.00000 -0.66667 1.00000
Possibly too few bands at point 69 0.66667 -0.66667 -0.33333
Possibly too few bands at point 70 1.33333 -0.66667 0.33333
Possibly too few bands at point 71 0.50000 -0.16667 -0.50000
Possibly too few bands at point 72 1.16667 -0.16667 0.16667
Possibly too few bands at point 73 -0.50000 -0.16667 -0.50000
Possibly too few bands at point 74 0.16667 -0.16667 0.16667
Possibly too few bands at point 75 0.16667 -0.50000 0.50000
Possibly too few bands at point 76 0.83333 -0.50000 1.16667
Possibly too few bands at point 77 -0.50000 0.50000 -0.16667
Possibly too few bands at point 78 0.16667 0.50000 0.50000
Possibly too few bands at point 79 -0.50000 -0.50000 0.16667
Possibly too few bands at point 80 0.16667 -0.50000 0.83333
Possibly too few bands at point 81 0.50000 -0.50000 -0.16667
Possibly too few bands at point 82 1.16667 -0.50000 0.50000
Possibly too few bands at point 83 0.33333 0.00000 -0.33333
Possibly too few bands at point 84 1.00000 -0.00000 0.33333
Possibly too few bands at point 85 -0.33333 0.00000 -0.33333
Possibly too few bands at point 86 0.33333 -0.00000 0.33333
Possibly too few bands at point 87 0.00000 -0.33333 0.33333
Possibly too few bands at point 88 0.66667 -0.33333 1.00000
Possibly too few bands at point 89 -0.33333 0.33333 0.00000
Possibly too few bands at point 90 0.33333 0.33333 0.66667
Possibly too few bands at point 91 -0.66667 0.00000 0.00000
Possibly too few bands at point 92 0.00000 -0.00000 0.66667
Possibly too few bands at point 93 0.00000 0.00000 0.66667
Possibly too few bands at point 94 0.66667 -0.00000 1.33333
Possibly too few bands at point 95 0.83333 -0.16667 -0.83333
Possibly too few bands at point 96 1.50000 -0.16667 -0.16667
Possibly too few bands at point 97 -0.83333 -0.16667 -0.83333
Possibly too few bands at point 98 -0.16667 -0.16667 -0.16667
Possibly too few bands at point 99 0.16667 -0.83333 0.83333
Possibly too few bands at point 100 0.83333 -0.83333 1.50000
Possibly too few bands at point 101 -0.83333 0.83333 -0.16667
Possibly too few bands at point 102 -0.16667 0.83333 0.50000
Possibly too few bands at point 103 -0.83333 -0.83333 0.16667
Possibly too few bands at point 104 -0.16667 -0.83333 0.83333
Possibly too few bands at point 105 0.83333 -0.83333 -0.16667
Possibly too few bands at point 106 1.50000 -0.83333 0.50000
Possibly too few bands at point 107 0.66667 0.00000 -0.66667
Possibly too few bands at point 108 1.33333 -0.00000 0.00000
Possibly too few bands at point 109 -0.66667 0.00000 -0.66667
Possibly too few bands at point 111 0.00000 -0.66667 0.66667
Possibly too few bands at point 112 0.66667 -0.66667 1.33333
Possibly too few bands at point 113 -0.66667 0.66667 0.00000
Possibly too few bands at point 114 0.00000 0.66667 0.66667
Possibly too few bands at point 115 1.00000 0.00000 0.00000
Possibly too few bands at point 116 1.66667 -0.00000 0.66667
Possibly too few bands at point 117 1.00000 -0.33333 -0.66667
Possibly too few bands at point 118 1.66667 -0.33333 0.00000
Possibly too few bands at point 119 0.33333 -1.00000 0.66667
Possibly too few bands at point 120 1.00000 -1.00000 1.33333
Possibly too few bands at point 121 -0.66667 1.00000 -0.33333
Possibly too few bands at point 122 0.00000 1.00000 0.33333
Possibly too few bands at point 123 -0.66667 -1.00000 0.33333
Possibly too few bands at point 124 0.00000 -1.00000 1.00000
Possibly too few bands at point 125 0.66667 -1.00000 -0.33333
Possibly too few bands at point 126 1.33333 -1.00000 0.33333
Possibly too few bands at point 127 1.00000 0.66667 -0.33333
Possibly too few bands at point 128 1.66667 0.66667 0.33333
Possibly too few bands at point 129 -1.00000 0.66667 0.33333
Possibly too few bands at point 130 -0.33333 0.66667 1.00000
Possibly too few bands at point 131 0.83333 -0.16667 -0.50000
Possibly too few bands at point 132 1.50000 -0.16667 0.16667
Possibly too few bands at point 133 -0.50000 -0.16667 -0.83333
Possibly too few bands at point 134 0.16667 -0.16667 -0.16667
Possibly too few bands at point 135 0.50000 -0.16667 -0.83333
Possibly too few bands at point 136 1.16667 -0.16667 -0.16667
Possibly too few bands at point 137 0.83333 0.50000 -0.16667
Possibly too few bands at point 138 1.50000 0.50000 0.50000
Possibly too few bands at point 139 -0.83333 -0.50000 -0.16667
Possibly too few bands at point 140 -0.16667 -0.50000 0.50000
Possibly too few bands at point 141 -0.83333 0.50000 0.16667
Possibly too few bands at point 142 -0.16667 0.50000 0.83333
Possibly too few bands at point 143 0.00000 -1.00000 0.33333
Possibly too few bands at point 144 0.66667 -1.00000 1.00000
Possibly too few bands at point 145 1.00000 0.00000 -0.33333
Possibly too few bands at point 146 1.66667 -0.00000 0.33333
Possibly too few bands at point 147 0.33333 0.00000 -1.00000
Possibly too few bands at point 148 1.00000 -0.00000 -0.33333
Possibly too few bands at point 149 0.00000 -0.33333 -1.00000
Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
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)= 6.64245 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 C 12.0108 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 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200
PseudoPot. # 1 for C read from file:
./C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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 -A_2 D_2 S_2 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 : 2m 8.34s CPU 1m 4.63s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 65.6 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-04
iter # 2 total cpu time : 66.7 secs av.it.: 7.8
thresh= 1.083E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.846E-05
iter # 3 total cpu time : 67.8 secs av.it.: 7.3
thresh= 8.274E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.027E-07
iter # 4 total cpu time : 68.9 secs av.it.: 7.4
thresh= 7.090E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.032E-09
iter # 5 total cpu time : 70.0 secs av.it.: 7.2
thresh= 7.093E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-11
iter # 6 total cpu time : 71.1 secs av.it.: 7.2
thresh= 4.056E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 72.1 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-04
iter # 2 total cpu time : 73.2 secs av.it.: 7.7
thresh= 1.231E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.751E-05
iter # 3 total cpu time : 74.3 secs av.it.: 7.3
thresh= 7.584E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-06
iter # 4 total cpu time : 75.4 secs av.it.: 7.4
thresh= 1.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.738E-10
iter # 5 total cpu time : 76.6 secs av.it.: 7.8
thresh= 2.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-11
iter # 6 total cpu time : 77.6 secs av.it.: 7.3
thresh= 3.658E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.126E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 78.6 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-05
iter # 2 total cpu time : 79.7 secs av.it.: 7.6
thresh= 4.371E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.209E-07
iter # 3 total cpu time : 80.8 secs av.it.: 7.5
thresh= 4.700E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.792E-10
iter # 4 total cpu time : 81.9 secs av.it.: 7.3
thresh= 2.189E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.350E-12
iter # 5 total cpu time : 83.0 secs av.it.: 7.0
thresh= 2.313E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.712E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 83.9 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.226E-07
iter # 2 total cpu time : 85.0 secs av.it.: 7.7
thresh= 8.501E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.521E-09
iter # 3 total cpu time : 86.1 secs av.it.: 7.7
thresh= 9.231E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-10
iter # 4 total cpu time : 87.2 secs av.it.: 6.9
thresh= 1.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.829E-14
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 88.1 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-05
iter # 2 total cpu time : 89.3 secs av.it.: 7.8
thresh= 4.905E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-05
iter # 3 total cpu time : 90.4 secs av.it.: 7.4
thresh= 3.592E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.578E-08
iter # 4 total cpu time : 91.5 secs av.it.: 7.6
thresh= 2.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-10
iter # 5 total cpu time : 92.6 secs av.it.: 7.7
thresh= 1.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.590E-12
iter # 6 total cpu time : 93.7 secs av.it.: 7.2
thresh= 2.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.973E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 94.7 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.701E-05
iter # 2 total cpu time : 95.8 secs av.it.: 7.7
thresh= 8.776E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.629E-05
iter # 3 total cpu time : 96.9 secs av.it.: 7.5
thresh= 6.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-07
iter # 4 total cpu time : 98.1 secs av.it.: 7.5
thresh= 4.977E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-10
iter # 5 total cpu time : 99.2 secs av.it.: 7.6
thresh= 1.539E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.045E-12
iter # 6 total cpu time : 100.2 secs av.it.: 7.0
thresh= 1.745E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.042E-14
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 0.000000000 -0.666666667
4 -0.666666667 0.000000000 0.666666667
5 0.000000000 -0.666666667 0.666666667
6 -0.666666667 0.666666667 0.000000000
7 -0.666666667 -0.666666667 0.000000000
8 0.666666667 0.666666667 0.000000000
9 0.666666667 -0.666666667 0.000000000
10 0.000000000 0.666666667 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) = 21.940070 [THz] = 731.841956 [cm-1]
freq ( 2) = 29.633500 [THz] = 988.467160 [cm-1]
freq ( 3) = 29.742972 [THz] = 992.118742 [cm-1]
freq ( 4) = 32.609362 [THz] = 1087.731233 [cm-1]
freq ( 5) = 33.680945 [THz] = 1123.475398 [cm-1]
freq ( 6) = 37.446068 [THz] = 1249.066364 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 731.8 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 988.5 [cm-1] --> A_1 D_1 S_1
freq ( 3 - 3) = 992.1 [cm-1] --> B_2 D_4 S_4
freq ( 4 - 4) = 1087.7 [cm-1] --> B_2 D_4 S_4
freq ( 5 - 5) = 1123.5 [cm-1] --> A_2 D_2 S_2
freq ( 6 - 6) = 1249.1 [cm-1] --> A_1 D_1 S_1
init_run : 0.34s CPU 0.17s WALL ( 3 calls)
electrons : 14.98s CPU 7.52s WALL ( 3 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
potinit : 0.01s CPU 0.01s WALL ( 3 calls)
Called by electrons:
c_bands : 14.98s CPU 7.52s WALL ( 3 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 1.31s CPU 0.64s WALL ( 6793 calls)
cegterg : 9.96s CPU 4.99s WALL ( 358 calls)
Called by sum_band:
Called by *egterg:
h_psi : 146.42s CPU 73.64s WALL ( 60820 calls)
g_psi : 0.07s CPU 0.05s WALL ( 3034 calls)
cdiaghg : 0.24s CPU 0.13s WALL ( 3392 calls)
Called by h_psi:
add_vuspsi : 2.13s CPU 1.28s WALL ( 60820 calls)
General routines
calbec : 5.63s CPU 2.76s WALL ( 124552 calls)
fft : 0.20s CPU 0.10s WALL ( 439 calls)
ffts : 0.60s CPU 0.30s WALL ( 1388 calls)
fftw : 164.14s CPU 80.22s WALL ( 532302 calls)
davcio : 0.38s CPU 0.27s WALL ( 31072 calls)
Parallel routines
fft_scatter : 5.85s CPU 4.25s WALL ( 534129 calls)
PHONON : 3m19.14s CPU 1m40.26s WALL
INITIALIZATION:
phq_setup : 0.03s CPU 0.02s WALL ( 4 calls)
phq_init : 0.63s CPU 0.32s WALL ( 4 calls)
phq_init : 0.63s CPU 0.32s WALL ( 4 calls)
init_vloc : 0.01s CPU 0.00s WALL ( 4 calls)
init_us_1 : 0.14s CPU 0.07s WALL ( 4 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.27s CPU 0.13s WALL ( 4 calls)
phqscf : 182.18s CPU 91.68s WALL ( 4 calls)
dynmatrix : 0.01s CPU 0.00s WALL ( 4 calls)
phqscf : 182.18s CPU 91.68s WALL ( 4 calls)
solve_linter : 181.64s CPU 91.40s WALL ( 16 calls)
drhodv : 0.50s CPU 0.26s WALL ( 16 calls)
dynmat0 : 0.27s CPU 0.13s WALL ( 4 calls)
dynmat_us : 0.24s CPU 0.12s WALL ( 4 calls)
d2ionq : 0.03s CPU 0.01s WALL ( 4 calls)
dynmat_us : 0.24s CPU 0.12s WALL ( 4 calls)
phqscf : 182.18s CPU 91.68s WALL ( 4 calls)
solve_linter : 181.64s CPU 91.40s WALL ( 16 calls)
solve_linter : 181.64s CPU 91.40s WALL ( 16 calls)
dvqpsi_us : 4.01s CPU 2.02s WALL ( 1170 calls)
ortho : 0.43s CPU 0.21s WALL ( 6411 calls)
cgsolve : 143.07s CPU 71.89s WALL ( 6411 calls)
incdrhoscf : 17.23s CPU 8.67s WALL ( 6411 calls)
vpsifft : 13.62s CPU 6.89s WALL ( 5241 calls)
dv_of_drho : 0.19s CPU 0.10s WALL ( 125 calls)
mix_pot : 0.15s CPU 0.09s WALL ( 89 calls)
ef_shift : 0.02s CPU 0.01s WALL ( 10 calls)
localdos : 0.07s CPU 0.04s WALL ( 2 calls)
psymdvscf : 1.13s CPU 0.57s WALL ( 89 calls)
dvqpsi_us : 4.01s CPU 2.02s WALL ( 1170 calls)
dvqpsi_us_on : 0.24s CPU 0.11s WALL ( 1170 calls)
cgsolve : 143.07s CPU 71.89s WALL ( 6411 calls)
ch_psi : 140.14s CPU 70.58s WALL ( 57070 calls)
ch_psi : 140.14s CPU 70.58s WALL ( 57070 calls)
last : 6.11s CPU 3.06s WALL ( 57070 calls)
add_vuspsi : 2.13s CPU 1.28s WALL ( 60820 calls)
incdrhoscf : 17.23s CPU 8.67s WALL ( 6411 calls)
General routines
calbec : 5.63s CPU 2.76s WALL ( 124552 calls)
fft : 0.20s CPU 0.10s WALL ( 439 calls)
ffts : 0.60s CPU 0.30s WALL ( 1388 calls)
fftw : 164.14s CPU 80.22s WALL ( 532302 calls)
davcio : 0.38s CPU 0.27s WALL ( 31072 calls)
write_rec : 0.13s CPU 0.08s WALL ( 105 calls)
PHONON : 3m19.14s CPU 1m40.26s WALL
This run was terminated on: 18:40:21 7Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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