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Program PHONON v.6.5 starts on 9Apr2020 at 16:52:43
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading xml data from directory:
./diam.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 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 121 121 55 893 893 229
Reading collected, re-writing distributed wavefunctions
Dynamical matrices for ( 3, 3, 3) uniform grid of q-points
( 4 q-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
--
bravais-lattice index = 2
lattice parameter (alat) = 6.6400 a.u.
unit-cell volume = 73.1887 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 20.0000 Ry
charge density cut-off = 80.0000 Ry
convergence threshold = 1.0E-20
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 6.64000 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 = 89.3442 ( 893 G-vectors) FFT grid: ( 16, 16, 16)
number of k points= 6
PseudoPot. # 1 for C read from file:
../../pseudo/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, O_h (m-3m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes -T_2g G_25' G_5+ To be done
Representation 2 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 0.8000
PHONON : 0.15s CPU 0.15s WALL
Electric Fields Calculation
iter # 1 total cpu time : 0.4 secs av.it.: 4.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-07
iter # 2 total cpu time : 0.6 secs av.it.: 8.2
thresh= 3.402E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.785E-10
iter # 3 total cpu time : 0.7 secs av.it.: 8.1
thresh= 3.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.479E-11
iter # 4 total cpu time : 0.8 secs av.it.: 8.6
thresh= 7.402E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.615E-14
iter # 5 total cpu time : 1.0 secs av.it.: 7.8
thresh= 2.759E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.427E-17
iter # 6 total cpu time : 1.1 secs av.it.: 7.9
thresh= 3.777E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.980E-19
iter # 7 total cpu time : 1.2 secs av.it.: 7.3
thresh= 5.459E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-22
End of electric fields calculation
Dielectric constant in cartesian axis
( 6.083391411 0.000000000 -0.000000000 )
( 0.000000000 6.083391411 0.000000000 )
( -0.000000000 -0.000000000 6.083391411 )
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( -0.00227 0.00000 0.00000 )
Ey ( 0.00000 -0.00227 0.00000 )
Ez ( 0.00000 0.00000 -0.00227 )
atom 2 C
Ex ( -0.00227 0.00000 0.00000 )
Ey ( 0.00000 -0.00227 -0.00000 )
Ez ( 0.00000 0.00000 -0.00227 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 1.3 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-06
iter # 2 total cpu time : 1.4 secs av.it.: 8.2
thresh= 1.292E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.502E-09
iter # 3 total cpu time : 1.6 secs av.it.: 8.0
thresh= 6.710E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.317E-11
iter # 4 total cpu time : 1.7 secs av.it.: 7.6
thresh= 6.571E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.414E-14
iter # 5 total cpu time : 1.8 secs av.it.: 8.1
thresh= 2.901E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.138E-16
iter # 6 total cpu time : 1.9 secs av.it.: 8.1
thresh= 1.067E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.309E-18
iter # 7 total cpu time : 2.0 secs av.it.: 8.1
thresh= 2.076E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-21
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 2.1 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.148E-06
iter # 2 total cpu time : 2.2 secs av.it.: 8.5
thresh= 1.071E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-09
iter # 3 total cpu time : 2.4 secs av.it.: 7.9
thresh= 3.293E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.425E-11
iter # 4 total cpu time : 2.5 secs av.it.: 8.1
thresh= 9.179E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.390E-14
iter # 5 total cpu time : 2.6 secs av.it.: 8.4
thresh= 2.718E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.469E-17
iter # 6 total cpu time : 2.7 secs av.it.: 7.9
thresh= 4.969E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.536E-18
iter # 7 total cpu time : 2.8 secs av.it.: 7.3
thresh= 1.240E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.781E-23
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 6.083391411 0.000000000 -0.000000000 )
( 0.000000000 6.083391411 0.000000000 )
( -0.000000000 -0.000000000 6.083391411 )
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( -0.00227 0.00000 0.00000 )
Ey ( 0.00000 -0.00227 0.00000 )
Ez ( 0.00000 0.00000 -0.00227 )
atom 2 C
Ex ( -0.00227 0.00000 0.00000 )
Ey ( 0.00000 -0.00227 -0.00000 )
Ez ( 0.00000 0.00000 -0.00227 )
Effective charges (d P / du) in cartesian axis
atom 1 C
Px ( -0.00227 0.00000 -0.00000 )
Py ( 0.00000 -0.00227 0.00000 )
Pz ( -0.00000 0.00000 -0.00227 )
atom 2 C
Px ( -0.00227 -0.00000 -0.00000 )
Py ( 0.00000 -0.00227 0.00000 )
Pz ( -0.00000 0.00000 -0.00227 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.230145 [THz] = 7.676827 [cm-1]
freq ( 2) = 0.230145 [THz] = 7.676827 [cm-1]
freq ( 3) = 0.230145 [THz] = 7.676827 [cm-1]
freq ( 4) = 49.002410 [THz] = 1634.544441 [cm-1]
freq ( 5) = 49.002410 [THz] = 1634.544441 [cm-1]
freq ( 6) = 49.002410 [THz] = 1634.544441 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1- 3) = 7.7 [cm-1] --> T_1u G_15 G_4- I
freq ( 4- 6) = 1634.5 [cm-1] --> T_2g G_25' G_5+ R
Calculation of q = -0.3333333 0.3333333 -0.3333333
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 121 121 55 893 893 283
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 6.6400 a.u.
unit-cell volume = 73.1887 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 6.640000 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:
../../pseudo/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
C 4.00 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= 56
cart. coord. in units 2pi/alat
k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0555556
k( 2) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0000000
k( 3) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.0555556
k( 4) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0000000
k( 5) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0555556
k( 6) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0000000
k( 7) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.1111111
k( 8) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.0000000
k( 9) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.1111111
k( 10) = ( -0.8333333 -0.5000000 -0.5000000), wk = 0.0000000
k( 11) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0555556
k( 12) = ( 0.1666667 -0.1666667 -0.8333333), wk = 0.0000000
k( 13) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556
k( 14) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0000000
k( 15) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0185185
k( 16) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
k( 17) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185
k( 18) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0000000
k( 19) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.1111111
k( 20) = ( -0.8333333 -0.1666667 0.5000000), wk = 0.0000000
k( 21) = ( -0.8333333 -0.5000000 -0.5000000), wk = 0.1111111
k( 22) = ( -1.1666667 -0.1666667 -0.8333333), wk = 0.0000000
k( 23) = ( -0.8333333 0.5000000 -0.5000000), wk = 0.0555556
k( 24) = ( -1.1666667 0.8333333 -0.8333333), wk = 0.0000000
k( 25) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0555556
k( 26) = ( 0.1666667 1.1666667 0.1666667), wk = 0.0000000
k( 27) = ( -0.5000000 -0.8333333 -0.5000000), wk = 0.0555556
k( 28) = ( -0.8333333 -0.5000000 -0.8333333), wk = 0.0000000
k( 29) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.1111111
k( 30) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0000000
k( 31) = ( -0.5000000 -0.1666667 -0.1666667), wk = 0.1111111
k( 32) = ( -0.8333333 0.1666667 -0.5000000), wk = 0.0000000
k( 33) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0555556
k( 34) = ( -0.8333333 0.5000000 -0.5000000), wk = 0.0000000
k( 35) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0555556
k( 36) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0000000
k( 37) = ( -0.1666667 -0.5000000 -0.1666667), wk = 0.0555556
k( 38) = ( -0.5000000 -0.1666667 -0.5000000), wk = 0.0000000
k( 39) = ( 0.1666667 -1.1666667 0.1666667), wk = 0.0555556
k( 40) = ( -0.1666667 -0.8333333 -0.1666667), wk = 0.0000000
k( 41) = ( -0.1666667 1.1666667 0.1666667), wk = 0.1111111
k( 42) = ( -0.5000000 1.5000000 -0.1666667), wk = 0.0000000
k( 43) = ( -0.1666667 0.1666667 1.1666667), wk = 0.0555556
k( 44) = ( -0.5000000 0.5000000 0.8333333), wk = 0.0000000
k( 45) = ( -1.1666667 0.1666667 -0.1666667), wk = 0.0555556
k( 46) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
k( 47) = ( -1.1666667 -0.1666667 0.1666667), wk = 0.0555556
k( 48) = ( -1.5000000 0.1666667 -0.1666667), wk = 0.0000000
k( 49) = ( 0.1666667 -0.8333333 0.5000000), wk = 0.1111111
k( 50) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.0000000
k( 51) = ( 0.1666667 0.8333333 0.5000000), wk = 0.1111111
k( 52) = ( -0.1666667 1.1666667 0.1666667), wk = 0.0000000
k( 53) = ( -0.5000000 -0.1666667 0.8333333), wk = 0.1111111
k( 54) = ( -0.8333333 0.1666667 0.5000000), wk = 0.0000000
k( 55) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0185185
k( 56) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0000000
Dense grid: 893 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 0.54 MB
The potential is recalculated from file :
./_ph0/diam.q_2/diam.save/charge-density
Starting wfcs are 18 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 8.3
total cpu time spent up to now is 0.4 secs
End of band structure calculation
k =-0.1667 0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.5000 0.5000-0.1667 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.5000-0.5000 0.8333 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667-0.1667 0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.1667-0.1667 0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.1667 0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.1667-1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.5000-0.8333-0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.5000-0.8333-0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.8333-0.5000-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k = 0.1667-0.1667-0.8333 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.1667 0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.1667 0.5000-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.1667 0.1667-0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.5000 0.5000-0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k = 0.1667-0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.1667 0.1667-0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.5000-0.5000 0.8333 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.8333-0.1667 0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.8333-0.5000-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-1.1667-0.1667-0.8333 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.8333 0.5000-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-1.1667 0.8333-0.8333 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k = 0.5000 0.8333 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667 1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.5000-0.8333-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.8333-0.5000-0.8333 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.1667-0.1667 0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.5000 0.1667 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.5000-0.1667-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.8333 0.1667-0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.5000 0.1667-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.8333 0.5000-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667 0.5000 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.1667 0.8333-0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667-0.5000-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.5000-0.1667-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667-1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667-0.8333-0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667 1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.5000 1.5000-0.1667 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.1667 0.1667 1.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.5000 0.5000 0.8333 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-1.1667 0.1667-0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-1.5000 0.5000-0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k =-1.1667-0.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-1.5000 0.1667-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.1667-0.8333 0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.1667-0.5000 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.1667 0.8333 0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.1667 1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.5000-0.1667 0.8333 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.8333 0.1667 0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k = 0.1667-0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
highest occupied level (ev): 13.5786
Writing output data file ./_ph0/diam.q_2/diam.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 6.6400 a.u.
unit-cell volume = 73.1887 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 20.0000 Ry
charge density cut-off = 80.0000 Ry
convergence threshold = 1.0E-20
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 6.64000 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 = 89.3442 ( 893 G-vectors) FFT grid: ( 16, 16, 16)
number of k points= 56
PseudoPot. # 1 for C read from file:
../../pseudo/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 = 0.8000
PHONON : 3.16s CPU 3.30s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 3.4 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.449E-03
iter # 2 total cpu time : 3.6 secs av.it.: 6.6
thresh= 5.873E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.662E-03
iter # 3 total cpu time : 3.7 secs av.it.: 5.8
thresh= 8.753E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.435E-06
iter # 4 total cpu time : 3.8 secs av.it.: 7.1
thresh= 1.198E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.911E-08
iter # 5 total cpu time : 3.9 secs av.it.: 7.0
thresh= 2.216E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.398E-10
iter # 6 total cpu time : 4.1 secs av.it.: 7.1
thresh= 1.843E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.083E-11
iter # 7 total cpu time : 4.2 secs av.it.: 6.9
thresh= 4.564E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.160E-12
iter # 8 total cpu time : 4.4 secs av.it.: 6.1
thresh= 2.482E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.238E-12
iter # 9 total cpu time : 4.5 secs av.it.: 6.2
thresh= 1.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.019E-13
iter # 10 total cpu time : 4.6 secs av.it.: 6.4
thresh= 4.494E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.273E-14
iter # 11 total cpu time : 4.8 secs av.it.: 6.3
thresh= 1.508E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.348E-16
iter # 12 total cpu time : 4.9 secs av.it.: 6.9
thresh= 1.161E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-17
iter # 13 total cpu time : 5.0 secs av.it.: 6.8
thresh= 3.909E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.081E-18
iter # 14 total cpu time : 5.2 secs av.it.: 7.0
thresh= 1.040E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-19
iter # 15 total cpu time : 5.3 secs av.it.: 6.6
thresh= 3.509E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.796E-21
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 5.4 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.449E-03
iter # 2 total cpu time : 5.5 secs av.it.: 6.6
thresh= 5.873E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.662E-03
iter # 3 total cpu time : 5.7 secs av.it.: 5.8
thresh= 8.753E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.435E-06
iter # 4 total cpu time : 5.8 secs av.it.: 7.1
thresh= 1.198E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.911E-08
iter # 5 total cpu time : 5.9 secs av.it.: 7.0
thresh= 2.216E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.398E-10
iter # 6 total cpu time : 6.1 secs av.it.: 7.1
thresh= 1.843E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.083E-11
iter # 7 total cpu time : 6.2 secs av.it.: 6.9
thresh= 4.564E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.160E-12
iter # 8 total cpu time : 6.3 secs av.it.: 6.1
thresh= 2.482E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.238E-12
iter # 9 total cpu time : 6.5 secs av.it.: 6.2
thresh= 1.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.019E-13
iter # 10 total cpu time : 6.6 secs av.it.: 6.4
thresh= 4.494E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.273E-14
iter # 11 total cpu time : 6.7 secs av.it.: 6.3
thresh= 1.508E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.348E-16
iter # 12 total cpu time : 6.9 secs av.it.: 6.9
thresh= 1.161E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-17
iter # 13 total cpu time : 7.0 secs av.it.: 6.8
thresh= 3.909E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.081E-18
iter # 14 total cpu time : 7.2 secs av.it.: 7.0
thresh= 1.040E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-19
iter # 15 total cpu time : 7.3 secs av.it.: 6.6
thresh= 3.509E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.796E-21
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 7.5 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.385E-06
iter # 2 total cpu time : 7.8 secs av.it.: 8.1
thresh= 2.094E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.557E-09
iter # 3 total cpu time : 8.1 secs av.it.: 8.1
thresh= 8.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-10
iter # 4 total cpu time : 8.4 secs av.it.: 7.6
thresh= 1.419E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.750E-12
iter # 5 total cpu time : 8.7 secs av.it.: 7.5
thresh= 2.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.641E-14
iter # 6 total cpu time : 9.0 secs av.it.: 8.1
thresh= 1.625E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.960E-17
iter # 7 total cpu time : 9.3 secs av.it.: 8.1
thresh= 8.922E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.073E-18
iter # 8 total cpu time : 9.6 secs av.it.: 8.3
thresh= 2.018E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-20
iter # 9 total cpu time : 9.9 secs av.it.: 7.9
thresh= 1.134E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.859E-23
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 10.2 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.384E-06
iter # 2 total cpu time : 10.5 secs av.it.: 8.0
thresh= 2.094E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.550E-09
iter # 3 total cpu time : 10.8 secs av.it.: 8.0
thresh= 8.093E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-10
iter # 4 total cpu time : 11.0 secs av.it.: 7.5
thresh= 1.419E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.752E-12
iter # 5 total cpu time : 11.3 secs av.it.: 7.4
thresh= 2.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.639E-14
iter # 6 total cpu time : 11.6 secs av.it.: 7.9
thresh= 1.625E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.959E-17
iter # 7 total cpu time : 11.9 secs av.it.: 8.0
thresh= 8.921E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.074E-18
iter # 8 total cpu time : 12.2 secs av.it.: 8.1
thresh= 2.018E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.290E-20
iter # 9 total cpu time : 12.5 secs av.it.: 7.9
thresh= 1.136E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.247E-23
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) = 13.292854 [THz] = 443.401870 [cm-1]
freq ( 2) = 13.292854 [THz] = 443.401870 [cm-1]
freq ( 3) = 31.477603 [THz] = 1049.979810 [cm-1]
freq ( 4) = 46.026108 [THz] = 1535.265706 [cm-1]
freq ( 5) = 47.296311 [THz] = 1577.635111 [cm-1]
freq ( 6) = 47.296311 [THz] = 1577.635111 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1- 2) = 443.4 [cm-1] --> E L_3
freq ( 3- 3) = 1050.0 [cm-1] --> A_1 L_1
freq ( 4- 4) = 1535.3 [cm-1] --> A_1 L_1
freq ( 5- 6) = 1577.6 [cm-1] --> E L_3
Calculation of q = 0.0000000 0.6666667 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 121 121 61 893 893 307
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 6.6400 a.u.
unit-cell volume = 73.1887 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 6.640000 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:
../../pseudo/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
C 4.00 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= 36
cart. coord. in units 2pi/alat
k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0740741
k( 2) = ( -0.1666667 0.8333333 0.1666667), wk = 0.0000000
k( 3) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.1481481
k( 4) = ( 0.5000000 0.1666667 0.8333333), wk = 0.0000000
k( 5) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.1481481
k( 6) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0000000
k( 7) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.0740741
k( 8) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.0000000
k( 9) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.1481481
k( 10) = ( -0.5000000 -0.1666667 -0.1666667), wk = 0.0000000
k( 11) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
k( 12) = ( 0.5000000 0.1666667 -0.5000000), wk = 0.0000000
k( 13) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0740741
k( 14) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0000000
k( 15) = ( 0.5000000 -0.8333333 0.5000000), wk = 0.0740741
k( 16) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0000000
k( 17) = ( -0.8333333 0.5000000 -0.5000000), wk = 0.1481481
k( 18) = ( -0.8333333 1.1666667 -0.5000000), wk = 0.0000000
k( 19) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0740741
k( 20) = ( -0.5000000 1.5000000 -0.5000000), wk = 0.0000000
k( 21) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0740741
k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0000000
k( 23) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.1481481
k( 24) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0000000
k( 25) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0740741
k( 26) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0000000
k( 27) = ( 1.1666667 -0.1666667 -0.1666667), wk = 0.1481481
k( 28) = ( 1.1666667 0.5000000 -0.1666667), wk = 0.0000000
k( 29) = ( -0.1666667 1.1666667 0.1666667), wk = 0.0740741
k( 30) = ( -0.1666667 1.8333333 0.1666667), wk = 0.0000000
k( 31) = ( 0.1666667 0.1666667 -1.1666667), wk = 0.1481481
k( 32) = ( 0.1666667 0.8333333 -1.1666667), wk = 0.0000000
k( 33) = ( 0.1666667 0.8333333 0.5000000), wk = 0.1481481
k( 34) = ( 0.1666667 1.5000000 0.5000000), wk = 0.0000000
k( 35) = ( -0.1666667 -0.5000000 -0.8333333), wk = 0.1481481
k( 36) = ( -0.1666667 0.1666667 -0.8333333), wk = 0.0000000
Dense grid: 893 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 0.54 MB
The potential is recalculated from file :
./_ph0/diam.q_3/diam.save/charge-density
Starting wfcs are 18 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 8.2
total cpu time spent up to now is 0.7 secs
End of band structure calculation
k =-0.1667 0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.1667 0.8333 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.5000-0.5000 0.8333 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.5000 0.1667 0.8333 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.1667-0.1667 0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.1667 0.5000 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.1667-1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667-0.5000 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.5000-0.8333-0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.5000-0.1667-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k = 0.5000 0.1667-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.1667-0.1667-0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.1667 0.5000-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.5000-0.8333 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.5000-0.1667 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.8333 0.5000-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.8333 1.1667-0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.5000 0.8333-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.5000 1.5000-0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k = 0.1667-0.5000 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.1667 0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.5000 0.1667-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.5000 0.8333-0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.1667 0.5000-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.1667 1.1667-0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 1.1667-0.1667-0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 1.1667 0.5000-0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.1667 1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667 1.8333 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k = 0.1667 0.1667-1.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.1667 0.8333-1.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.1667 0.8333 0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.1667 1.5000 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.1667-0.5000-0.8333 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.1667 0.1667-0.8333 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
highest occupied level (ev): 13.5786
Writing output data file ./_ph0/diam.q_3/diam.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 6.6400 a.u.
unit-cell volume = 73.1887 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 20.0000 Ry
charge density cut-off = 80.0000 Ry
convergence threshold = 1.0E-20
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 6.64000 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 = 89.3442 ( 893 G-vectors) FFT grid: ( 16, 16, 16)
number of k points= 36
PseudoPot. # 1 for C read from file:
../../pseudo/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_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 = 0.8000
PHONON : 12.35s CPU 12.86s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 12.9 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.764E-03
iter # 2 total cpu time : 13.0 secs av.it.: 6.8
thresh= 6.135E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.920E-03
iter # 3 total cpu time : 13.1 secs av.it.: 6.0
thresh= 8.319E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.185E-07
iter # 4 total cpu time : 13.2 secs av.it.: 6.3
thresh= 9.047E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.710E-10
iter # 5 total cpu time : 13.3 secs av.it.: 7.1
thresh= 2.170E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.924E-11
iter # 6 total cpu time : 13.4 secs av.it.: 6.6
thresh= 8.902E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.961E-13
iter # 7 total cpu time : 13.5 secs av.it.: 7.3
thresh= 4.429E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.316E-15
iter # 8 total cpu time : 13.5 secs av.it.: 6.1
thresh= 5.759E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-17
iter # 9 total cpu time : 13.6 secs av.it.: 6.4
thresh= 5.423E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.046E-19
iter # 10 total cpu time : 13.7 secs av.it.: 6.9
thresh= 5.519E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.953E-21
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 13.8 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.804E-05
iter # 2 total cpu time : 13.9 secs av.it.: 7.4
thresh= 9.383E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-05
iter # 3 total cpu time : 14.0 secs av.it.: 7.1
thresh= 3.952E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.093E-07
iter # 4 total cpu time : 14.1 secs av.it.: 7.1
thresh= 4.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.517E-10
iter # 5 total cpu time : 14.2 secs av.it.: 7.1
thresh= 2.742E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.404E-12
iter # 6 total cpu time : 14.2 secs av.it.: 6.6
thresh= 2.531E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.414E-15
iter # 7 total cpu time : 14.3 secs av.it.: 7.2
thresh= 5.843E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.347E-16
iter # 8 total cpu time : 14.4 secs av.it.: 7.3
thresh= 1.160E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.335E-19
iter # 9 total cpu time : 14.5 secs av.it.: 7.0
thresh= 5.775E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.123E-20
iter # 10 total cpu time : 14.6 secs av.it.: 7.2
thresh= 1.457E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.257E-22
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 14.8 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E-05
iter # 2 total cpu time : 15.0 secs av.it.: 8.1
thresh= 3.334E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.704E-07
iter # 3 total cpu time : 15.1 secs av.it.: 8.1
thresh= 4.128E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.566E-10
iter # 4 total cpu time : 15.4 secs av.it.: 8.1
thresh= 1.888E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.264E-12
iter # 5 total cpu time : 15.6 secs av.it.: 7.7
thresh= 2.695E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.074E-15
iter # 6 total cpu time : 15.7 secs av.it.: 8.1
thresh= 9.526E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.524E-16
iter # 7 total cpu time : 15.9 secs av.it.: 8.2
thresh= 1.234E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-18
iter # 8 total cpu time : 16.1 secs av.it.: 8.0
thresh= 1.008E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.724E-20
iter # 9 total cpu time : 16.3 secs av.it.: 8.1
thresh= 1.930E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.639E-22
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 16.5 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.230E-06
iter # 2 total cpu time : 16.7 secs av.it.: 8.0
thresh= 2.689E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.107E-07
iter # 3 total cpu time : 16.9 secs av.it.: 8.0
thresh= 3.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.055E-10
iter # 4 total cpu time : 17.1 secs av.it.: 8.1
thresh= 2.014E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.392E-12
iter # 5 total cpu time : 17.3 secs av.it.: 7.6
thresh= 2.897E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.149E-15
iter # 6 total cpu time : 17.5 secs av.it.: 8.1
thresh= 8.455E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-16
iter # 7 total cpu time : 17.7 secs av.it.: 8.2
thresh= 1.086E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.127E-19
iter # 8 total cpu time : 17.9 secs av.it.: 8.0
thresh= 9.554E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.656E-20
iter # 9 total cpu time : 18.1 secs av.it.: 8.1
thresh= 1.912E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.268E-22
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) = 19.442530 [THz] = 648.532993 [cm-1]
freq ( 2) = 19.442530 [THz] = 648.532993 [cm-1]
freq ( 3) = 32.565392 [THz] = 1086.264557 [cm-1]
freq ( 4) = 45.121669 [THz] = 1505.096874 [cm-1]
freq ( 5) = 45.121669 [THz] = 1505.096874 [cm-1]
freq ( 6) = 46.902935 [THz] = 1564.513505 [cm-1]
**************************************************************************
Mode symmetry, C_4v (4mm) point group:
freq ( 1- 2) = 648.5 [cm-1] --> E G_5 D_5
freq ( 3- 3) = 1086.3 [cm-1] --> A_1 G_1 D_1
freq ( 4- 5) = 1505.1 [cm-1] --> E G_5 D_5
freq ( 6- 6) = 1564.5 [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 121 121 61 893 893 331
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 6.6400 a.u.
unit-cell volume = 73.1887 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 6.640000 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:
../../pseudo/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
C 4.00 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= 66
cart. coord. in units 2pi/alat
k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0740741
k( 2) = ( 0.5000000 0.1666667 0.8333333), wk = 0.0000000
k( 3) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.0740741
k( 4) = ( 1.1666667 -0.5000000 1.5000000), wk = 0.0000000
k( 5) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0740741
k( 6) = ( 0.8333333 -0.1666667 1.1666667), wk = 0.0000000
k( 7) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.0740741
k( 8) = ( 0.5000000 -1.1666667 0.8333333), wk = 0.0000000
k( 9) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.0740741
k( 10) = ( 0.1666667 -0.8333333 0.5000000), wk = 0.0000000
k( 11) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0370370
k( 12) = ( 1.1666667 -0.5000000 0.1666667), wk = 0.0000000
k( 13) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370
k( 14) = ( 0.8333333 0.1666667 0.8333333), wk = 0.0000000
k( 15) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370
k( 16) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000
k( 17) = ( 0.8333333 -0.5000000 -0.5000000), wk = 0.0740741
k( 18) = ( 1.5000000 -0.5000000 0.1666667), wk = 0.0000000
k( 19) = ( -0.5000000 -0.5000000 -0.8333333), wk = 0.0740741
k( 20) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0000000
k( 21) = ( 0.5000000 -0.5000000 -0.8333333), wk = 0.0740741
k( 22) = ( 1.1666667 -0.5000000 -0.1666667), wk = 0.0000000
k( 23) = ( 0.5000000 -0.8333333 0.5000000), wk = 0.0370370
k( 24) = ( 1.1666667 -0.8333333 1.1666667), wk = 0.0000000
k( 25) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0370370
k( 26) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0000000
k( 27) = ( -0.5000000 -0.8333333 0.5000000), wk = 0.0740741
k( 28) = ( 0.1666667 -0.8333333 1.1666667), wk = 0.0000000
k( 29) = ( 0.5000000 -0.1666667 -0.1666667), wk = 0.0740741
k( 30) = ( 1.1666667 -0.1666667 0.5000000), wk = 0.0000000
k( 31) = ( -0.1666667 -0.1666667 -0.5000000), wk = 0.0740741
k( 32) = ( 0.5000000 -0.1666667 0.1666667), wk = 0.0000000
k( 33) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0740741
k( 34) = ( 0.8333333 -0.1666667 0.1666667), wk = 0.0000000
k( 35) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370
k( 36) = ( 0.8333333 -0.5000000 0.8333333), wk = 0.0000000
k( 37) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0370370
k( 38) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 39) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.0740741
k( 40) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.0000000
k( 41) = ( 0.1666667 -1.1666667 0.1666667), wk = 0.0370370
k( 42) = ( 0.8333333 -1.1666667 0.8333333), wk = 0.0000000
k( 43) = ( -0.1666667 -1.1666667 -0.1666667), wk = 0.0370370
k( 44) = ( 0.5000000 -1.1666667 0.5000000), wk = 0.0000000
k( 45) = ( 1.1666667 -0.1666667 -0.1666667), wk = 0.0740741
k( 46) = ( 1.8333333 -0.1666667 0.5000000), wk = 0.0000000
k( 47) = ( 0.1666667 0.1666667 -1.1666667), wk = 0.0740741
k( 48) = ( 0.8333333 0.1666667 -0.5000000), wk = 0.0000000
k( 49) = ( 0.1666667 -0.1666667 1.1666667), wk = 0.0740741
k( 50) = ( 0.8333333 -0.1666667 1.8333333), wk = 0.0000000
k( 51) = ( -0.1666667 -0.1666667 -1.1666667), wk = 0.0740741
k( 52) = ( 0.5000000 -0.1666667 -0.5000000), wk = 0.0000000
k( 53) = ( -0.1666667 -0.8333333 0.5000000), wk = 0.0740741
k( 54) = ( 0.5000000 -0.8333333 1.1666667), wk = 0.0000000
k( 55) = ( 0.5000000 -0.8333333 0.1666667), wk = 0.0740741
k( 56) = ( 1.1666667 -0.8333333 0.8333333), wk = 0.0000000
k( 57) = ( -0.5000000 -0.8333333 0.1666667), wk = 0.0740741
k( 58) = ( 0.1666667 -0.8333333 0.8333333), wk = 0.0000000
k( 59) = ( -0.1666667 -0.5000000 -0.8333333), wk = 0.0740741
k( 60) = ( 0.5000000 -0.5000000 -0.1666667), wk = 0.0000000
k( 61) = ( 0.1666667 0.5000000 -0.8333333), wk = 0.0370370
k( 62) = ( 0.8333333 0.5000000 -0.1666667), wk = 0.0000000
k( 63) = ( -0.1666667 0.5000000 0.8333333), wk = 0.0370370
k( 64) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
k( 65) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0370370
k( 66) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0000000
Dense grid: 893 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 0.55 MB
The potential is recalculated from file :
./_ph0/diam.q_4/diam.save/charge-density
Starting wfcs are 18 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 8.2
total cpu time spent up to now is 1.3 secs
End of band structure calculation
k =-0.1667 0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k = 0.5000 0.1667 0.8333 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.5000-0.5000 0.8333 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 1.1667-0.5000 1.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667-0.1667 0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.8333-0.1667 1.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667-1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.5000-1.1667 0.8333 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.5000-0.8333-0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.1667-0.8333 0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k = 1.1667-0.5000 0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.1667 0.1667 0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k = 0.8333 0.1667 0.8333 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667 0.1667-0.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k = 0.5000 0.1667 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.8333-0.5000-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 1.5000-0.5000 0.1667 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.5000-0.5000-0.8333 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667-0.5000-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.5000-0.5000-0.8333 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 1.1667-0.5000-0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.5000-0.8333 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 1.1667-0.8333 1.1667 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.5000 0.8333-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667 0.8333 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.5000-0.8333 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667-0.8333 1.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.5000-0.1667-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 1.1667-0.1667 0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.1667-0.1667-0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.5000-0.1667 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.1667-0.1667-0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.8333-0.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.1667-0.5000 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.8333-0.5000 0.8333 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k =-0.1667 0.5000-0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k =-0.1667-0.5000 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.5000-0.5000 0.8333 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667-1.1667 0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.8333-1.1667 0.8333 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.1667-1.1667-0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.5000-1.1667 0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 1.1667-0.1667-0.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 1.8333-0.1667 0.5000 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.1667 0.1667-1.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.8333 0.1667-0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.1667-0.1667 1.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.8333-0.1667 1.8333 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667-0.1667-1.1667 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k = 0.5000-0.1667-0.5000 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k =-0.1667-0.8333 0.5000 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.5000-0.8333 1.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
k = 0.5000-0.8333 0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 1.1667-0.8333 0.8333 ( 116 PWs) bands (ev):
-7.2814 10.5378 13.5786 13.5786
k =-0.5000-0.8333 0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.1667-0.8333 0.8333 ( 108 PWs) bands (ev):
-1.1325 3.9183 6.5804 8.7220
k =-0.1667-0.5000-0.8333 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.5000-0.5000-0.1667 ( 108 PWs) bands (ev):
-3.1633 3.5404 8.6280 11.8334
k = 0.1667 0.5000-0.8333 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.8333 0.5000-0.1667 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k =-0.1667 0.5000 0.8333 ( 112 PWs) bands (ev):
-0.1244 2.1740 6.3546 8.2800
k = 0.5000 0.5000 1.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k =-0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
-1.9534 0.4090 12.1030 12.1030
k = 0.1667-0.5000 0.1667 ( 115 PWs) bands (ev):
-5.2078 7.0474 10.6555 11.0996
highest occupied level (ev): 13.5786
Writing output data file ./_ph0/diam.q_4/diam.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 6.6400 a.u.
unit-cell volume = 73.1887 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 20.0000 Ry
charge density cut-off = 80.0000 Ry
convergence threshold = 1.0E-20
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 6.64000 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 = 89.3442 ( 893 G-vectors) FFT grid: ( 16, 16, 16)
number of k points= 66
PseudoPot. # 1 for C read from file:
../../pseudo/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 -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 = 0.8000
PHONON : 17.86s CPU 18.63s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 18.8 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.065E-04
iter # 2 total cpu time : 18.9 secs av.it.: 7.2
thresh= 2.251E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.767E-04
iter # 3 total cpu time : 19.1 secs av.it.: 6.6
thresh= 1.664E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.235E-07
iter # 4 total cpu time : 19.2 secs av.it.: 6.9
thresh= 8.506E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.058E-09
iter # 5 total cpu time : 19.4 secs av.it.: 6.8
thresh= 8.401E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.244E-11
iter # 6 total cpu time : 19.6 secs av.it.: 6.8
thresh= 6.515E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.273E-13
iter # 7 total cpu time : 19.7 secs av.it.: 7.3
thresh= 7.920E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.658E-13
iter # 8 total cpu time : 19.9 secs av.it.: 6.8
thresh= 5.156E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.530E-15
iter # 9 total cpu time : 20.1 secs av.it.: 7.2
thresh= 5.941E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.302E-16
iter # 10 total cpu time : 20.2 secs av.it.: 7.0
thresh= 1.141E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.021E-18
iter # 11 total cpu time : 20.4 secs av.it.: 7.3
thresh= 2.005E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.427E-19
iter # 12 total cpu time : 20.5 secs av.it.: 6.9
thresh= 8.017E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.170E-20
iter # 13 total cpu time : 20.7 secs av.it.: 7.2
thresh= 1.082E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.277E-21
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 20.9 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.576E-04
iter # 2 total cpu time : 21.0 secs av.it.: 7.4
thresh= 1.891E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.214E-05
iter # 3 total cpu time : 21.2 secs av.it.: 7.0
thresh= 9.599E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.659E-06
iter # 4 total cpu time : 21.3 secs av.it.: 6.8
thresh= 1.288E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.029E-09
iter # 5 total cpu time : 21.5 secs av.it.: 7.2
thresh= 6.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.971E-11
iter # 6 total cpu time : 21.7 secs av.it.: 6.8
thresh= 5.451E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.921E-13
iter # 7 total cpu time : 21.8 secs av.it.: 6.9
thresh= 8.319E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.486E-15
iter # 8 total cpu time : 22.0 secs av.it.: 7.4
thresh= 9.740E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-15
iter # 9 total cpu time : 22.2 secs av.it.: 6.8
thresh= 5.824E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.457E-17
iter # 10 total cpu time : 22.3 secs av.it.: 7.2
thresh= 6.676E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.731E-18
iter # 11 total cpu time : 22.5 secs av.it.: 7.4
thresh= 1.932E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.418E-19
iter # 12 total cpu time : 22.7 secs av.it.: 7.0
thresh= 7.361E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.256E-20
iter # 13 total cpu time : 22.8 secs av.it.: 7.2
thresh= 2.063E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.172E-22
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 23.0 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.890E-05
iter # 2 total cpu time : 23.1 secs av.it.: 7.1
thresh= 7.675E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.657E-07
iter # 3 total cpu time : 23.3 secs av.it.: 7.1
thresh= 8.159E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.280E-09
iter # 4 total cpu time : 23.5 secs av.it.: 7.0
thresh= 3.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-11
iter # 5 total cpu time : 23.6 secs av.it.: 6.5
thresh= 3.842E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.441E-14
iter # 6 total cpu time : 23.8 secs av.it.: 6.9
thresh= 1.201E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.093E-16
iter # 7 total cpu time : 23.9 secs av.it.: 7.2
thresh= 2.257E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-18
iter # 8 total cpu time : 24.1 secs av.it.: 6.8
thresh= 1.214E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.801E-20
iter # 9 total cpu time : 24.2 secs av.it.: 7.0
thresh= 2.793E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-22
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 24.4 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.098E-06
iter # 2 total cpu time : 24.5 secs av.it.: 7.2
thresh= 1.449E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.648E-08
iter # 3 total cpu time : 24.7 secs av.it.: 7.2
thresh= 1.627E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.505E-10
iter # 4 total cpu time : 24.9 secs av.it.: 6.6
thresh= 1.872E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.663E-13
iter # 5 total cpu time : 25.0 secs av.it.: 7.2
thresh= 4.077E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.230E-15
iter # 6 total cpu time : 25.2 secs av.it.: 7.4
thresh= 4.722E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.363E-17
iter # 7 total cpu time : 25.3 secs av.it.: 7.1
thresh= 3.692E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.295E-20
iter # 8 total cpu time : 25.5 secs av.it.: 6.6
thresh= 1.815E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.437E-21
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 25.6 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.198E-04
iter # 2 total cpu time : 25.8 secs av.it.: 7.3
thresh= 1.482E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.931E-05
iter # 3 total cpu time : 26.0 secs av.it.: 6.8
thresh= 9.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.227E-07
iter # 4 total cpu time : 26.1 secs av.it.: 7.0
thresh= 5.681E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.942E-10
iter # 5 total cpu time : 26.3 secs av.it.: 7.1
thresh= 2.223E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-11
iter # 6 total cpu time : 26.4 secs av.it.: 6.8
thresh= 3.359E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.047E-14
iter # 7 total cpu time : 26.6 secs av.it.: 7.2
thresh= 1.746E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-15
iter # 8 total cpu time : 26.8 secs av.it.: 7.3
thresh= 4.707E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.887E-16
iter # 9 total cpu time : 26.9 secs av.it.: 7.1
thresh= 2.211E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.099E-18
iter # 10 total cpu time : 27.1 secs av.it.: 7.3
thresh= 1.761E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.630E-19
iter # 11 total cpu time : 27.3 secs av.it.: 7.2
thresh= 4.038E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.910E-21
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 27.4 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.944E-05
iter # 2 total cpu time : 27.6 secs av.it.: 7.4
thresh= 9.972E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.227E-05
iter # 3 total cpu time : 27.7 secs av.it.: 6.8
thresh= 6.502E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.221E-07
iter # 4 total cpu time : 27.9 secs av.it.: 7.2
thresh= 3.495E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.103E-10
iter # 5 total cpu time : 28.1 secs av.it.: 7.2
thresh= 1.762E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.434E-11
iter # 6 total cpu time : 28.2 secs av.it.: 6.9
thresh= 3.787E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-14
iter # 7 total cpu time : 28.4 secs av.it.: 7.4
thresh= 1.496E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.128E-15
iter # 8 total cpu time : 28.5 secs av.it.: 7.0
thresh= 6.425E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.126E-16
iter # 9 total cpu time : 28.7 secs av.it.: 7.2
thresh= 1.768E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.313E-18
iter # 10 total cpu time : 28.9 secs av.it.: 7.3
thresh= 1.521E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-19
iter # 11 total cpu time : 29.0 secs av.it.: 7.2
thresh= 3.222E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.560E-21
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) = 19.965063 [THz] = 665.962808 [cm-1]
freq ( 2) = 30.571431 [THz] = 1019.753182 [cm-1]
freq ( 3) = 34.829665 [THz] = 1161.792553 [cm-1]
freq ( 4) = 38.218774 [THz] = 1274.841063 [cm-1]
freq ( 5) = 44.741862 [THz] = 1492.427872 [cm-1]
freq ( 6) = 47.341152 [THz] = 1579.130863 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1- 1) = 666.0 [cm-1] --> B_1 D_3 S_3
freq ( 2- 2) = 1019.8 [cm-1] --> B_2 D_4 S_4
freq ( 3- 3) = 1161.8 [cm-1] --> A_1 D_1 S_1
freq ( 4- 4) = 1274.8 [cm-1] --> B_2 D_4 S_4
freq ( 5- 5) = 1492.4 [cm-1] --> A_2 D_2 S_2
freq ( 6- 6) = 1579.1 [cm-1] --> A_1 D_1 S_1
init_run : 0.05s CPU 0.06s WALL ( 3 calls)
electrons : 1.15s CPU 1.19s WALL ( 3 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
potinit : 0.00s CPU 0.00s WALL ( 3 calls)
hinit0 : 0.05s CPU 0.05s WALL ( 3 calls)
Called by electrons:
c_bands : 1.15s CPU 1.19s WALL ( 3 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.12s WALL ( 5039 calls)
cegterg : 0.78s CPU 0.81s WALL ( 158 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 0.10s CPU 0.11s WALL ( 1458 calls)
h_psi : 19.81s CPU 20.33s WALL ( 46200 calls)
g_psi : 0.01s CPU 0.01s WALL ( 1300 calls)
Called by h_psi:
h_psi:calbec : 0.34s CPU 0.45s WALL ( 46200 calls)
vloc_psi : 18.94s CPU 19.28s WALL ( 46200 calls)
add_vuspsi : 0.35s CPU 0.36s WALL ( 46200 calls)
General routines
calbec : 0.52s CPU 0.60s WALL ( 93692 calls)
fft : 0.05s CPU 0.05s WALL ( 766 calls)
ffts : 0.03s CPU 0.03s WALL ( 642 calls)
fftw : 21.32s CPU 21.51s WALL ( 428760 calls)
davcio : 0.11s CPU 0.26s WALL ( 26856 calls)
Parallel routines
PHONON : 27.79s CPU 29.04s WALL
INITIALIZATION:
phq_setup : 0.02s CPU 0.02s WALL ( 4 calls)
phq_init : 0.04s CPU 0.04s WALL ( 4 calls)
phq_init : 0.04s CPU 0.04s WALL ( 4 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 4 calls)
init_us_1 : 0.02s CPU 0.03s WALL ( 4 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.01s CPU 0.02s WALL ( 4 calls)
phqscf : 25.32s CPU 26.45s WALL ( 4 calls)
dynmatrix : 0.01s CPU 0.01s WALL ( 4 calls)
phqscf : 25.32s CPU 26.45s WALL ( 4 calls)
solve_linter : 25.26s CPU 26.36s WALL ( 16 calls)
drhodv : 0.03s CPU 0.04s WALL ( 16 calls)
dynmat0 : 0.01s CPU 0.02s WALL ( 4 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 4 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 4 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 4 calls)
phqscf : 25.32s CPU 26.45s WALL ( 4 calls)
solve_linter : 25.26s CPU 26.36s WALL ( 16 calls)
solve_linter : 25.26s CPU 26.36s WALL ( 16 calls)
dvqpsi_us : 0.29s CPU 0.30s WALL ( 546 calls)
ortho : 0.09s CPU 0.08s WALL ( 5397 calls)
cgsolve : 20.18s CPU 20.94s WALL ( 5397 calls)
incdrhoscf : 2.42s CPU 2.48s WALL ( 5379 calls)
vpsifft : 2.10s CPU 2.21s WALL ( 4743 calls)
dv_of_drho : 0.05s CPU 0.05s WALL ( 250 calls)
mix_pot : 0.07s CPU 0.10s WALL ( 172 calls)
psymdvscf : 0.48s CPU 0.49s WALL ( 165 calls)
dvqpsi_us : 0.29s CPU 0.30s WALL ( 546 calls)
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 546 calls)
cgsolve : 20.18s CPU 20.94s WALL ( 5397 calls)
ch_psi : 19.86s CPU 20.59s WALL ( 44584 calls)
ch_psi : 19.86s CPU 20.59s WALL ( 44584 calls)
h_psi : 19.81s CPU 20.33s WALL ( 46200 calls)
last : 0.71s CPU 0.81s WALL ( 44584 calls)
h_psi : 19.81s CPU 20.33s WALL ( 46200 calls)
add_vuspsi : 0.35s CPU 0.36s WALL ( 46200 calls)
incdrhoscf : 2.42s CPU 2.48s WALL ( 5379 calls)
General routines
calbec : 0.52s CPU 0.60s WALL ( 93692 calls)
fft : 0.05s CPU 0.05s WALL ( 766 calls)
ffts : 0.03s CPU 0.03s WALL ( 642 calls)
fftw : 21.32s CPU 21.51s WALL ( 428760 calls)
davcio : 0.11s CPU 0.26s WALL ( 26856 calls)
write_rec : 0.20s CPU 0.28s WALL ( 188 calls)
PHONON : 27.79s CPU 29.04s WALL
This run was terminated on: 16:53:12 9Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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