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quantum-espresso/PHonon/examples/Image_example/reference_1/al.ph.disp.collect.out

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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:36:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Reading data from directory:
/home/pietro/espresso-svn/tempdir/_ph0/al.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 30 434 434 168
Max 61 61 31 435 435 171
Sum 121 121 61 869 869 339
8 / 8 q-points for this run, from 1 to 8:
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.250000000 0.250000000 -0.250000000
3 0.500000000 -0.500000000 0.500000000
4 0.000000000 0.500000000 0.000000000
5 0.750000000 -0.250000000 0.750000000
6 0.500000000 0.000000000 0.500000000
7 0.000000000 -1.000000000 0.000000000
8 -0.500000000 -1.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, O_h (m-3m) point group:
Atomic displacements:
There are 1 irreducible representations
Representation 1 3 modes -T_1u G_15 G_4- Done
PHONON : 0.81s CPU 0.85s WALL
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) = 0.171792 [THz] = 5.730349 [cm-1]
freq ( 2) = 0.171792 [THz] = 5.730349 [cm-1]
freq ( 3) = 0.171792 [THz] = 5.730349 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = 5.7 [cm-1] --> T_1u G_15 G_4- I
Calculation of q = -0.2500000 0.2500000 -0.2500000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 27 434 434 129
Max 61 61 28 435 435 130
Sum 121 121 55 869 869 259
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.22MB
Estimated total allocated dynamical RAM > 0.43MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 -0.25000 0.25000 -0.25000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 -0.37500 0.37500 -0.37500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 -0.50000 0.50000 -0.50000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 -0.62500 0.62500 -0.62500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.25000 -0.25000 0.25000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 -0.25000 0.50000 -0.25000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 -0.37500 0.62500 -0.37500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 -0.50000 0.75000 -0.50000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 0.37500 -0.12500 0.37500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.25000 0.00000 0.25000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.12500 0.12500 0.12500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.00000 0.25000 0.00000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 -0.25000 0.75000 -0.25000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 -0.37500 0.87500 -0.37500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 0.50000 0.00000 0.50000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 0.37500 0.12500 0.37500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.25000 0.25000 0.25000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 -0.25000 1.00000 -0.25000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 0.62500 0.12500 0.62500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 0.50000 0.25000 0.50000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 -0.25000 -0.75000 -0.25000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 -0.50000 0.75000 -0.25000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 0.37500 -0.12500 0.62500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.25000 0.00000 0.50000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 0.50000 0.00000 0.75000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 0.37500 0.12500 0.62500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.25000 0.25000 0.50000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 -0.50000 -0.75000 -0.25000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -0.75000 -0.75000 -0.25000
Possibly too few bands at point 59 -0.12500 0.12500 0.12500
Possibly too few bands at point 60 -0.37500 0.37500 -0.12500
Possibly too few bands at point 61 0.12500 -0.12500 0.12500
Possibly too few bands at point 62 -0.12500 0.12500 -0.12500
Possibly too few bands at point 63 0.12500 -0.12500 -0.12500
Possibly too few bands at point 64 -0.12500 0.12500 -0.37500
Possibly too few bands at point 65 -0.25000 0.25000 0.25000
Possibly too few bands at point 66 -0.50000 0.50000 0.00000
Possibly too few bands at point 67 0.25000 -0.25000 0.25000
Possibly too few bands at point 68 0.00000 0.00000 0.00000
Possibly too few bands at point 69 0.25000 -0.25000 -0.25000
Possibly too few bands at point 70 0.00000 0.00000 -0.50000
Possibly too few bands at point 71 -0.37500 0.37500 0.37500
Possibly too few bands at point 72 -0.62500 0.62500 0.12500
Possibly too few bands at point 73 0.37500 -0.37500 0.37500
Possibly too few bands at point 74 0.12500 -0.12500 0.12500
Possibly too few bands at point 75 0.37500 -0.37500 -0.37500
Possibly too few bands at point 76 0.12500 -0.12500 -0.62500
Possibly too few bands at point 77 0.50000 -0.50000 -0.50000
Possibly too few bands at point 78 0.25000 -0.25000 -0.75000
Possibly too few bands at point 79 0.00000 -0.25000 0.00000
Possibly too few bands at point 80 -0.25000 0.00000 -0.25000
Possibly too few bands at point 81 -0.12500 0.37500 0.12500
Possibly too few bands at point 82 -0.37500 0.62500 -0.12500
Possibly too few bands at point 83 0.12500 -0.37500 0.12500
Possibly too few bands at point 84 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 85 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 86 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 87 0.12500 -0.37500 -0.12500
Possibly too few bands at point 88 -0.12500 -0.12500 -0.37500
Possibly too few bands at point 89 0.12500 -0.12500 -0.37500
Possibly too few bands at point 90 -0.12500 0.12500 -0.62500
Possibly too few bands at point 91 -0.25000 0.50000 0.25000
Possibly too few bands at point 92 -0.50000 0.75000 0.00000
Possibly too few bands at point 93 0.25000 -0.50000 0.25000
Possibly too few bands at point 94 0.00000 -0.25000 0.00000
Possibly too few bands at point 95 -0.25000 -0.50000 -0.25000
Possibly too few bands at point 96 -0.50000 -0.25000 -0.50000
Possibly too few bands at point 97 0.25000 -0.50000 -0.25000
Possibly too few bands at point 98 0.00000 -0.25000 -0.50000
Possibly too few bands at point 99 0.25000 -0.25000 -0.50000
Possibly too few bands at point 100 0.00000 0.00000 -0.75000
Possibly too few bands at point 101 0.62500 -0.37500 -0.62500
Possibly too few bands at point 102 0.37500 -0.12500 -0.87500
Possibly too few bands at point 103 -0.62500 0.37500 -0.62500
Possibly too few bands at point 104 -0.87500 0.62500 -0.87500
Possibly too few bands at point 105 0.62500 0.37500 0.62500
Possibly too few bands at point 106 0.37500 0.62500 0.37500
Possibly too few bands at point 107 -0.62500 0.37500 0.62500
Possibly too few bands at point 108 -0.87500 0.62500 0.37500
Possibly too few bands at point 109 -0.62500 0.62500 0.37500
Possibly too few bands at point 110 -0.87500 0.87500 0.12500
Possibly too few bands at point 111 0.50000 -0.25000 -0.50000
Possibly too few bands at point 112 0.25000 0.00000 -0.75000
Possibly too few bands at point 113 -0.50000 0.25000 -0.50000
Possibly too few bands at point 114 -0.75000 0.50000 -0.75000
Possibly too few bands at point 115 0.50000 0.25000 0.50000
Possibly too few bands at point 116 0.25000 0.50000 0.25000
Possibly too few bands at point 117 -0.50000 0.25000 0.50000
Possibly too few bands at point 118 -0.75000 0.50000 0.25000
Possibly too few bands at point 119 -0.50000 0.50000 0.25000
Possibly too few bands at point 120 -0.75000 0.75000 0.00000
Possibly too few bands at point 121 0.37500 -0.12500 -0.37500
Possibly too few bands at point 122 0.12500 0.12500 -0.62500
Possibly too few bands at point 123 -0.37500 0.12500 -0.37500
Possibly too few bands at point 124 -0.62500 0.37500 -0.62500
Possibly too few bands at point 125 0.37500 0.12500 0.37500
Possibly too few bands at point 126 0.12500 0.37500 0.12500
Possibly too few bands at point 127 -0.37500 0.12500 0.37500
Possibly too few bands at point 128 -0.62500 0.37500 0.12500
Possibly too few bands at point 129 -0.37500 0.37500 0.12500
Possibly too few bands at point 130 -0.62500 0.62500 -0.12500
Possibly too few bands at point 131 0.25000 0.00000 -0.25000
Possibly too few bands at point 132 0.00000 0.25000 -0.50000
Possibly too few bands at point 133 -0.25000 0.00000 -0.25000
Possibly too few bands at point 134 -0.50000 0.25000 -0.50000
Possibly too few bands at point 135 0.00000 -0.50000 0.00000
Possibly too few bands at point 136 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 137 -0.12500 0.62500 0.12500
Possibly too few bands at point 138 -0.37500 0.87500 -0.12500
Possibly too few bands at point 139 0.12500 -0.62500 0.12500
Possibly too few bands at point 140 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 141 -0.12500 -0.62500 -0.12500
Possibly too few bands at point 142 -0.37500 -0.37500 -0.37500
Possibly too few bands at point 143 0.12500 -0.62500 -0.12500
Possibly too few bands at point 144 -0.12500 -0.37500 -0.37500
Possibly too few bands at point 145 0.12500 -0.12500 -0.62500
Possibly too few bands at point 146 -0.12500 0.12500 -0.87500
Possibly too few bands at point 147 0.75000 -0.25000 -0.75000
Possibly too few bands at point 148 0.50000 0.00000 -1.00000
Possibly too few bands at point 149 -0.75000 0.25000 -0.75000
Possibly too few bands at point 150 -1.00000 0.50000 -1.00000
Possibly too few bands at point 151 0.75000 0.25000 0.75000
Possibly too few bands at point 152 0.50000 0.50000 0.50000
Possibly too few bands at point 153 -0.75000 0.25000 0.75000
Possibly too few bands at point 154 -1.00000 0.50000 0.50000
Possibly too few bands at point 155 -0.75000 0.75000 0.25000
Possibly too few bands at point 156 -1.00000 1.00000 0.00000
Possibly too few bands at point 157 0.62500 -0.12500 -0.62500
Possibly too few bands at point 158 0.37500 0.12500 -0.87500
Possibly too few bands at point 159 -0.62500 0.12500 -0.62500
Possibly too few bands at point 160 -0.87500 0.37500 -0.87500
Possibly too few bands at point 161 0.62500 0.12500 0.62500
Possibly too few bands at point 162 0.37500 0.37500 0.37500
Possibly too few bands at point 163 -0.62500 0.12500 0.62500
Possibly too few bands at point 164 -0.87500 0.37500 0.37500
Possibly too few bands at point 165 -0.62500 0.62500 0.12500
Possibly too few bands at point 166 -0.87500 0.87500 -0.12500
Possibly too few bands at point 167 0.50000 0.00000 -0.50000
Possibly too few bands at point 168 0.25000 0.25000 -0.75000
Possibly too few bands at point 169 -0.50000 0.00000 -0.50000
Possibly too few bands at point 170 -0.75000 0.25000 -0.75000
Possibly too few bands at point 171 0.00000 -0.75000 0.00000
Possibly too few bands at point 172 -0.25000 -0.50000 -0.25000
Possibly too few bands at point 173 0.87500 -0.12500 -0.87500
Possibly too few bands at point 174 0.62500 0.12500 -1.12500
Possibly too few bands at point 175 -0.87500 0.12500 -0.87500
Possibly too few bands at point 176 -1.12500 0.37500 -1.12500
Possibly too few bands at point 177 0.87500 0.12500 0.87500
Possibly too few bands at point 178 0.62500 0.37500 0.62500
Possibly too few bands at point 179 -0.87500 0.12500 0.87500
Possibly too few bands at point 180 -1.12500 0.37500 0.62500
Possibly too few bands at point 181 -0.87500 0.87500 0.12500
Possibly too few bands at point 182 -1.12500 1.12500 -0.12500
Possibly too few bands at point 183 0.75000 0.00000 -0.75000
Possibly too few bands at point 184 0.50000 0.25000 -1.00000
Possibly too few bands at point 185 -0.75000 0.00000 -0.75000
Possibly too few bands at point 186 -1.00000 0.25000 -1.00000
Possibly too few bands at point 187 0.00000 0.50000 0.25000
Possibly too few bands at point 188 -0.25000 0.75000 0.00000
Possibly too few bands at point 189 0.00000 -0.50000 0.25000
Possibly too few bands at point 190 -0.25000 -0.25000 0.00000
Possibly too few bands at point 191 -0.25000 -0.50000 0.00000
Possibly too few bands at point 192 -0.50000 -0.25000 -0.25000
Possibly too few bands at point 193 0.87500 -0.37500 -0.62500
Possibly too few bands at point 194 0.62500 -0.12500 -0.87500
Possibly too few bands at point 195 -0.87500 -0.37500 0.62500
Possibly too few bands at point 196 -1.12500 -0.12500 0.37500
Possibly too few bands at point 197 -0.87500 0.37500 -0.62500
Possibly too few bands at point 198 -1.12500 0.62500 -0.87500
Possibly too few bands at point 199 0.62500 0.37500 0.87500
Possibly too few bands at point 200 0.37500 0.62500 0.62500
Possibly too few bands at point 201 -0.87500 0.37500 0.62500
Possibly too few bands at point 202 -1.12500 0.62500 0.37500
Possibly too few bands at point 203 0.87500 0.37500 -0.62500
Possibly too few bands at point 204 0.62500 0.62500 -0.87500
Possibly too few bands at point 205 -0.62500 0.87500 0.37500
Possibly too few bands at point 206 -0.87500 1.12500 0.12500
Possibly too few bands at point 207 0.75000 -0.25000 -0.50000
Possibly too few bands at point 208 0.50000 0.00000 -0.75000
Possibly too few bands at point 209 -0.75000 -0.25000 0.50000
Possibly too few bands at point 210 -1.00000 0.00000 0.25000
Possibly too few bands at point 211 0.50000 0.25000 0.75000
Possibly too few bands at point 212 0.25000 0.50000 0.50000
Possibly too few bands at point 213 1.00000 -0.25000 -0.75000
Possibly too few bands at point 214 0.75000 0.00000 -1.00000
Possibly too few bands at point 215 -1.00000 0.25000 -0.75000
Possibly too few bands at point 216 -1.25000 0.50000 -1.00000
Possibly too few bands at point 217 0.75000 0.25000 1.00000
Possibly too few bands at point 218 0.50000 0.50000 0.75000
Possibly too few bands at point 219 0.87500 -0.12500 -0.62500
Possibly too few bands at point 220 0.62500 0.12500 -0.87500
Possibly too few bands at point 221 -0.87500 -0.12500 0.62500
Possibly too few bands at point 222 -1.12500 0.12500 0.37500
Possibly too few bands at point 223 -0.87500 0.12500 -0.62500
Possibly too few bands at point 224 -1.12500 0.37500 -0.87500
Possibly too few bands at point 225 0.62500 0.12500 0.87500
Possibly too few bands at point 226 0.37500 0.37500 0.62500
Possibly too few bands at point 227 -0.87500 0.12500 0.62500
Possibly too few bands at point 228 -1.12500 0.37500 0.37500
Possibly too few bands at point 229 0.87500 0.12500 -0.62500
Possibly too few bands at point 230 0.62500 0.37500 -0.87500
Possibly too few bands at point 231 -0.62500 0.87500 0.12500
Possibly too few bands at point 232 -0.87500 1.12500 -0.12500
Possibly too few bands at point 233 0.75000 0.00000 -0.50000
Possibly too few bands at point 234 0.50000 0.25000 -0.75000
Possibly too few bands at point 235 -0.75000 0.00000 0.50000
Possibly too few bands at point 236 -1.00000 0.25000 0.25000
Possibly too few bands at point 237 -0.75000 0.00000 -0.50000
Possibly too few bands at point 238 -1.00000 0.25000 -0.75000
Possibly too few bands at point 239 0.00000 -1.00000 0.25000
Possibly too few bands at point 240 -0.25000 -0.75000 0.00000
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( -0.2500000 0.2500000 -0.2500000 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, C_3v (3m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_1 L_1 Done
Representation 2 2 modes -E L_3 Done
PHONON : 0.82s CPU 0.86s WALL
Number of q in the star = 8
List of q in the star:
1 -0.250000000 0.250000000 -0.250000000
2 -0.250000000 0.250000000 0.250000000
3 0.250000000 0.250000000 -0.250000000
4 0.250000000 -0.250000000 0.250000000
5 -0.250000000 -0.250000000 -0.250000000
6 0.250000000 -0.250000000 -0.250000000
7 -0.250000000 -0.250000000 0.250000000
8 0.250000000 0.250000000 0.250000000
Diagonalizing the dynamical matrix
q = ( -0.250000000 0.250000000 -0.250000000 )
**************************************************************************
freq ( 1) = 3.512797 [THz] = 117.174310 [cm-1]
freq ( 2) = 3.512797 [THz] = 117.174310 [cm-1]
freq ( 3) = 6.337296 [THz] = 211.389428 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 117.2 [cm-1] --> E L_3
freq ( 3 - 3) = 211.4 [cm-1] --> A_1 L_1
Calculation of q = 0.5000000 -0.5000000 0.5000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 30 434 434 165
Max 61 61 31 435 435 166
Sum 121 121 61 869 869 331
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.22MB
Estimated total allocated dynamical RAM > 0.43MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 0.50000 -0.50000 0.50000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.37500 -0.37500 0.37500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.25000 -0.25000 0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.12500 -0.12500 0.12500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.00000 -1.00000 1.00000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.50000 -0.25000 0.50000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.37500 -0.12500 0.37500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.25000 0.00000 0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.12500 -0.87500 1.12500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.00000 -0.75000 1.00000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.87500 -0.62500 0.87500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.75000 -0.50000 0.75000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.50000 0.00000 0.50000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.37500 0.12500 0.37500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.25000 -0.75000 1.25000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.12500 -0.62500 1.12500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.00000 -0.50000 1.00000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.50000 0.25000 0.50000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.37500 -0.62500 1.37500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.25000 -0.50000 1.25000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.50000 -1.50000 0.50000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.25000 0.00000 0.50000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.12500 -0.87500 1.37500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.00000 -0.75000 1.25000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.25000 -0.75000 1.50000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.12500 -0.62500 1.37500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.00000 -0.50000 1.25000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.25000 -1.50000 0.50000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.00000 -1.50000 0.50000
Possibly too few bands at point 59 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 60 0.37500 -0.62500 0.37500
Possibly too few bands at point 61 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 62 0.25000 -0.75000 0.25000
Possibly too few bands at point 63 -0.37500 -0.37500 -0.37500
Possibly too few bands at point 64 0.12500 -0.87500 0.12500
Possibly too few bands at point 65 0.50000 0.50000 0.50000
Possibly too few bands at point 66 1.00000 0.00000 1.00000
Possibly too few bands at point 67 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 68 0.37500 -0.87500 0.37500
Possibly too few bands at point 69 0.12500 -0.37500 -0.12500
Possibly too few bands at point 70 0.62500 -0.87500 0.37500
Possibly too few bands at point 71 -0.25000 -0.50000 -0.25000
Possibly too few bands at point 72 0.25000 -1.00000 0.25000
Possibly too few bands at point 73 0.25000 -0.50000 -0.25000
Possibly too few bands at point 74 0.75000 -1.00000 0.25000
Possibly too few bands at point 75 0.62500 0.37500 0.62500
Possibly too few bands at point 76 1.12500 -0.12500 1.12500
Possibly too few bands at point 77 -0.62500 0.37500 0.62500
Possibly too few bands at point 78 -0.12500 -0.12500 1.12500
Possibly too few bands at point 79 0.50000 0.25000 0.50000
Possibly too few bands at point 80 1.00000 -0.25000 1.00000
Possibly too few bands at point 81 -0.50000 0.25000 0.50000
Possibly too few bands at point 82 0.00000 -0.25000 1.00000
Possibly too few bands at point 83 0.37500 0.12500 0.37500
Possibly too few bands at point 84 0.87500 -0.37500 0.87500
Possibly too few bands at point 85 -0.37500 0.12500 0.37500
Possibly too few bands at point 86 0.12500 -0.37500 0.87500
Possibly too few bands at point 87 -0.25000 0.00000 0.25000
Possibly too few bands at point 88 0.25000 -0.50000 0.75000
Possibly too few bands at point 89 -0.12500 -0.62500 -0.12500
Possibly too few bands at point 90 0.37500 -1.12500 0.37500
Possibly too few bands at point 91 0.12500 -0.62500 -0.12500
Possibly too few bands at point 92 0.62500 -1.12500 0.37500
Possibly too few bands at point 93 0.75000 0.25000 0.75000
Possibly too few bands at point 94 1.25000 -0.25000 1.25000
Possibly too few bands at point 95 -0.75000 0.25000 0.75000
Possibly too few bands at point 96 -0.25000 -0.25000 1.25000
Possibly too few bands at point 97 0.62500 0.12500 0.62500
Possibly too few bands at point 98 1.12500 -0.37500 1.12500
Possibly too few bands at point 99 -0.62500 0.12500 0.62500
Possibly too few bands at point 100 -0.12500 -0.37500 1.12500
Possibly too few bands at point 101 -0.50000 0.00000 0.50000
Possibly too few bands at point 102 0.00000 -0.50000 1.00000
Possibly too few bands at point 103 0.87500 0.12500 0.87500
Possibly too few bands at point 104 1.37500 -0.37500 1.37500
Possibly too few bands at point 105 -0.87500 0.12500 0.87500
Possibly too few bands at point 106 -0.37500 -0.37500 1.37500
Possibly too few bands at point 107 -0.75000 0.00000 0.75000
Possibly too few bands at point 108 -0.25000 -0.50000 1.25000
Possibly too few bands at point 109 -0.25000 -0.50000 0.00000
Possibly too few bands at point 110 0.25000 -1.00000 0.50000
Possibly too few bands at point 111 0.62500 0.37500 0.87500
Possibly too few bands at point 112 1.12500 -0.12500 1.37500
Possibly too few bands at point 113 -0.87500 0.37500 0.62500
Possibly too few bands at point 114 -0.37500 -0.12500 1.12500
Possibly too few bands at point 115 0.87500 0.37500 -0.62500
Possibly too few bands at point 116 1.37500 -0.12500 -0.12500
Possibly too few bands at point 117 0.50000 0.25000 0.75000
Possibly too few bands at point 118 1.00000 -0.25000 1.25000
Possibly too few bands at point 119 -0.75000 0.25000 0.50000
Possibly too few bands at point 120 -0.25000 -0.25000 1.00000
Possibly too few bands at point 121 0.75000 0.25000 1.00000
Possibly too few bands at point 122 1.25000 -0.25000 1.50000
Possibly too few bands at point 123 0.62500 0.12500 0.87500
Possibly too few bands at point 124 1.12500 -0.37500 1.37500
Possibly too few bands at point 125 -0.87500 0.12500 0.62500
Possibly too few bands at point 126 -0.37500 -0.37500 1.12500
Possibly too few bands at point 127 0.87500 0.12500 -0.62500
Possibly too few bands at point 128 1.37500 -0.37500 -0.12500
Possibly too few bands at point 129 -0.75000 0.00000 0.50000
Possibly too few bands at point 130 -0.25000 -0.50000 1.00000
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, D_3d (-3m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_2u L_2' Done
Representation 2 2 modes -E_u L_3' Done
PHONON : 0.83s CPU 0.87s WALL
Number of q in the star = 4
List of q in the star:
1 0.500000000 -0.500000000 0.500000000
2 0.500000000 0.500000000 0.500000000
3 -0.500000000 0.500000000 0.500000000
4 0.500000000 0.500000000 -0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 -0.500000000 0.500000000 )
**************************************************************************
freq ( 1) = 4.438899 [THz] = 148.065741 [cm-1]
freq ( 2) = 4.438899 [THz] = 148.065741 [cm-1]
freq ( 3) = 9.422584 [THz] = 314.303586 [cm-1]
**************************************************************************
Mode symmetry, D_3d (-3m) point group:
freq ( 1 - 2) = 148.1 [cm-1] --> E_u L_3'
freq ( 3 - 3) = 314.3 [cm-1] --> A_2u L_2'
Calculation of q = 0.0000000 0.5000000 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 27 434 434 129
Max 61 61 28 435 435 130
Sum 121 121 55 869 869 259
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.22MB
Estimated total allocated dynamical RAM > 0.43MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 0.00000 0.50000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 -0.12500 0.62500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 -0.25000 0.75000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 -0.37500 0.87500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.50000 0.00000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.00000 0.75000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 -0.12500 0.87500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 -0.25000 1.00000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 0.62500 0.12500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.50000 0.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.37500 0.37500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.25000 0.50000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.00000 1.00000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 -0.12500 1.12500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 0.75000 0.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 0.62500 0.37500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.50000 0.50000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.00000 1.25000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 0.87500 0.37500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 0.75000 0.50000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.00000 -0.50000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 -0.25000 1.00000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 0.62500 0.12500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.50000 0.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 0.75000 0.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 0.62500 0.37500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.50000 0.50000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 -0.25000 -0.50000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -0.50000 -0.50000 0.00000
Possibly too few bands at point 59 0.12500 -0.12500 0.12500
Possibly too few bands at point 60 0.12500 0.37500 0.12500
Possibly too few bands at point 61 0.25000 -0.25000 0.25000
Possibly too few bands at point 62 0.25000 0.25000 0.25000
Possibly too few bands at point 63 0.37500 -0.37500 0.37500
Possibly too few bands at point 64 0.37500 0.12500 0.37500
Possibly too few bands at point 65 0.25000 0.00000 0.00000
Possibly too few bands at point 66 0.25000 0.50000 0.00000
Possibly too few bands at point 67 0.00000 -0.25000 0.00000
Possibly too few bands at point 68 0.00000 0.25000 0.00000
Possibly too few bands at point 69 0.37500 -0.12500 0.12500
Possibly too few bands at point 70 0.37500 0.37500 0.12500
Possibly too few bands at point 71 0.12500 -0.37500 0.12500
Possibly too few bands at point 72 0.12500 0.12500 0.12500
Possibly too few bands at point 73 0.37500 0.12500 0.12500
Possibly too few bands at point 74 0.37500 0.62500 0.12500
Possibly too few bands at point 75 0.50000 -0.25000 0.25000
Possibly too few bands at point 76 0.50000 0.25000 0.25000
Possibly too few bands at point 77 0.25000 -0.50000 0.25000
Possibly too few bands at point 78 0.25000 0.00000 0.25000
Possibly too few bands at point 79 0.50000 0.25000 0.25000
Possibly too few bands at point 80 0.50000 0.75000 0.25000
Possibly too few bands at point 81 -0.37500 0.62500 -0.62500
Possibly too few bands at point 82 -0.37500 1.12500 -0.62500
Possibly too few bands at point 83 -0.62500 0.37500 -0.62500
Possibly too few bands at point 84 -0.62500 0.87500 -0.62500
Possibly too few bands at point 85 -0.37500 -0.62500 -0.62500
Possibly too few bands at point 86 -0.37500 -0.12500 -0.62500
Possibly too few bands at point 87 -0.25000 0.50000 -0.50000
Possibly too few bands at point 88 -0.25000 1.00000 -0.50000
Possibly too few bands at point 89 -0.50000 0.25000 -0.50000
Possibly too few bands at point 90 -0.50000 0.75000 -0.50000
Possibly too few bands at point 91 -0.25000 -0.50000 -0.50000
Possibly too few bands at point 92 -0.25000 0.00000 -0.50000
Possibly too few bands at point 93 -0.12500 0.37500 -0.37500
Possibly too few bands at point 94 -0.12500 0.87500 -0.37500
Possibly too few bands at point 95 -0.37500 0.12500 -0.37500
Possibly too few bands at point 96 -0.37500 0.62500 -0.37500
Possibly too few bands at point 97 -0.12500 -0.37500 -0.37500
Possibly too few bands at point 98 -0.12500 0.12500 -0.37500
Possibly too few bands at point 99 0.00000 0.25000 -0.25000
Possibly too few bands at point 100 0.00000 0.75000 -0.25000
Possibly too few bands at point 101 0.00000 -0.25000 -0.25000
Possibly too few bands at point 102 0.00000 0.25000 -0.25000
Possibly too few bands at point 103 0.50000 0.00000 0.00000
Possibly too few bands at point 104 0.50000 0.50000 0.00000
Possibly too few bands at point 105 0.00000 -0.50000 0.00000
Possibly too few bands at point 106 0.00000 0.00000 0.00000
Possibly too few bands at point 107 0.62500 -0.12500 0.12500
Possibly too few bands at point 108 0.62500 0.37500 0.12500
Possibly too few bands at point 109 0.12500 -0.62500 0.12500
Possibly too few bands at point 110 0.12500 -0.12500 0.12500
Possibly too few bands at point 111 0.62500 0.12500 0.12500
Possibly too few bands at point 112 0.62500 0.62500 0.12500
Possibly too few bands at point 113 -0.25000 0.75000 -0.75000
Possibly too few bands at point 114 -0.25000 1.25000 -0.75000
Possibly too few bands at point 115 -0.75000 0.25000 -0.75000
Possibly too few bands at point 116 -0.75000 0.75000 -0.75000
Possibly too few bands at point 117 -0.25000 -0.75000 -0.75000
Possibly too few bands at point 118 -0.25000 -0.25000 -0.75000
Possibly too few bands at point 119 -0.12500 0.62500 -0.62500
Possibly too few bands at point 120 -0.12500 1.12500 -0.62500
Possibly too few bands at point 121 -0.62500 0.12500 -0.62500
Possibly too few bands at point 122 -0.62500 0.62500 -0.62500
Possibly too few bands at point 123 -0.12500 -0.62500 -0.62500
Possibly too few bands at point 124 -0.12500 -0.12500 -0.62500
Possibly too few bands at point 125 0.00000 0.50000 -0.50000
Possibly too few bands at point 126 0.00000 1.00000 -0.50000
Possibly too few bands at point 127 0.00000 -0.50000 -0.50000
Possibly too few bands at point 128 0.00000 0.00000 -0.50000
Possibly too few bands at point 129 0.75000 0.00000 0.00000
Possibly too few bands at point 130 0.75000 0.50000 0.00000
Possibly too few bands at point 131 0.00000 -0.75000 0.00000
Possibly too few bands at point 132 0.00000 -0.25000 0.00000
Possibly too few bands at point 133 -0.12500 0.87500 -0.87500
Possibly too few bands at point 134 -0.12500 1.37500 -0.87500
Possibly too few bands at point 135 -0.87500 0.12500 -0.87500
Possibly too few bands at point 136 -0.87500 0.62500 -0.87500
Possibly too few bands at point 137 -0.12500 -0.87500 -0.87500
Possibly too few bands at point 138 -0.12500 -0.37500 -0.87500
Possibly too few bands at point 139 0.00000 0.75000 -0.75000
Possibly too few bands at point 140 0.00000 1.25000 -0.75000
Possibly too few bands at point 141 0.00000 -0.75000 -0.75000
Possibly too few bands at point 142 0.00000 -0.25000 -0.75000
Possibly too few bands at point 143 -1.00000 0.00000 0.00000
Possibly too few bands at point 144 -1.00000 0.50000 0.00000
Possibly too few bands at point 145 0.50000 0.00000 0.25000
Possibly too few bands at point 146 0.50000 0.50000 0.25000
Possibly too few bands at point 147 0.00000 -0.25000 0.50000
Possibly too few bands at point 148 0.00000 0.25000 0.50000
Possibly too few bands at point 149 0.25000 -0.50000 0.00000
Possibly too few bands at point 150 0.25000 0.00000 0.00000
Possibly too few bands at point 151 0.00000 0.25000 -0.50000
Possibly too few bands at point 152 0.00000 0.75000 -0.50000
Possibly too few bands at point 153 -0.37500 0.87500 -0.62500
Possibly too few bands at point 154 -0.37500 1.37500 -0.62500
Possibly too few bands at point 155 -0.87500 0.62500 -0.37500
Possibly too few bands at point 156 -0.87500 1.12500 -0.37500
Possibly too few bands at point 157 -0.62500 0.37500 -0.87500
Possibly too few bands at point 158 -0.62500 0.87500 -0.87500
Possibly too few bands at point 159 -0.37500 -0.87500 -0.62500
Possibly too few bands at point 160 -0.37500 -0.37500 -0.62500
Possibly too few bands at point 161 0.87500 -0.62500 0.37500
Possibly too few bands at point 162 0.87500 -0.12500 0.37500
Possibly too few bands at point 163 -0.75000 0.50000 -0.25000
Possibly too few bands at point 164 -0.75000 1.00000 -0.25000
Possibly too few bands at point 165 -0.50000 0.25000 -0.75000
Possibly too few bands at point 166 -0.50000 0.75000 -0.75000
Possibly too few bands at point 167 -0.25000 1.00000 -0.75000
Possibly too few bands at point 168 -0.25000 1.50000 -0.75000
Possibly too few bands at point 169 -1.00000 0.75000 -0.25000
Possibly too few bands at point 170 -1.00000 1.25000 -0.25000
Possibly too few bands at point 171 -0.75000 0.25000 -1.00000
Possibly too few bands at point 172 -0.75000 0.75000 -1.00000
Possibly too few bands at point 173 1.00000 -0.75000 0.25000
Possibly too few bands at point 174 1.00000 -0.25000 0.25000
Possibly too few bands at point 175 -0.12500 0.87500 -0.62500
Possibly too few bands at point 176 -0.12500 1.37500 -0.62500
Possibly too few bands at point 177 -0.87500 0.62500 -0.12500
Possibly too few bands at point 178 -0.87500 1.12500 -0.12500
Possibly too few bands at point 179 -0.62500 0.12500 -0.87500
Possibly too few bands at point 180 -0.62500 0.62500 -0.87500
Possibly too few bands at point 181 -0.12500 -0.87500 -0.62500
Possibly too few bands at point 182 -0.12500 -0.37500 -0.62500
Possibly too few bands at point 183 0.87500 -0.62500 0.12500
Possibly too few bands at point 184 0.87500 -0.12500 0.12500
Possibly too few bands at point 185 0.00000 0.75000 -0.50000
Possibly too few bands at point 186 0.00000 1.25000 -0.50000
Possibly too few bands at point 187 -0.75000 0.50000 0.00000
Possibly too few bands at point 188 -0.75000 1.00000 0.00000
Possibly too few bands at point 189 0.00000 -0.75000 -0.50000
Possibly too few bands at point 190 0.00000 -0.25000 -0.50000
Possibly too few bands at point 191 0.75000 -0.50000 0.00000
Possibly too few bands at point 192 0.75000 0.00000 0.00000
Possibly too few bands at point 193 -1.00000 0.00000 0.25000
Possibly too few bands at point 194 -1.00000 0.50000 0.25000
Possibly too few bands at point 195 0.00000 -0.25000 -1.00000
Possibly too few bands at point 196 0.00000 0.25000 -1.00000
Possibly too few bands at point 197 0.00000 0.25000 1.00000
Possibly too few bands at point 198 0.00000 0.75000 1.00000
Possibly too few bands at point 199 0.00000 -0.50000 -1.00000
Possibly too few bands at point 200 0.00000 0.00000 -1.00000
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.5000000 0.0000000 )
8 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, C_4v (4mm) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_1 G_1 D_1 Done
Representation 2 2 modes -E G_5 D_5 Done
PHONON : 0.84s CPU 0.89s WALL
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.500000000 0.000000000
2 0.500000000 0.000000000 0.000000000
3 0.000000000 0.000000000 0.500000000
4 0.000000000 -0.500000000 0.000000000
5 0.000000000 0.000000000 -0.500000000
6 -0.500000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.500000000 0.000000000 )
**************************************************************************
freq ( 1) = 4.200462 [THz] = 140.112341 [cm-1]
freq ( 2) = 4.200462 [THz] = 140.112341 [cm-1]
freq ( 3) = 6.478673 [THz] = 216.105255 [cm-1]
**************************************************************************
Mode symmetry, C_4v (4mm) point group:
freq ( 1 - 2) = 140.1 [cm-1] --> E G_5 D_5
freq ( 3 - 3) = 216.1 [cm-1] --> A_1 G_1 D_1
Calculation of q = 0.7500000 -0.2500000 0.7500000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 30 434 434 168
Max 61 61 31 435 435 171
Sum 121 121 61 869 869 339
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.22MB
Estimated total allocated dynamical RAM > 0.43MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 0.75000 -0.25000 0.75000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.62500 -0.12500 0.62500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.50000 0.00000 0.50000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.37500 0.12500 0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.25000 -0.75000 1.25000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.75000 0.00000 0.75000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.62500 0.12500 0.62500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.50000 0.25000 0.50000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.37500 -0.62500 1.37500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.25000 -0.50000 1.25000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 1.12500 -0.37500 1.12500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 1.00000 -0.25000 1.00000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.75000 0.25000 0.75000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.62500 0.37500 0.62500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.50000 -0.50000 1.50000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.37500 -0.37500 1.37500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.25000 -0.25000 1.25000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.75000 0.50000 0.75000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.62500 -0.37500 1.62500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.50000 -0.25000 1.50000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.75000 -1.25000 0.75000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.50000 0.25000 0.75000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.37500 -0.62500 1.62500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.25000 -0.50000 1.50000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.50000 -0.50000 1.75000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.37500 -0.37500 1.62500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.25000 -0.25000 1.50000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.50000 -1.25000 0.75000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.25000 -1.25000 0.75000
Possibly too few bands at point 59 -0.12500 0.12500 0.12500
Possibly too few bands at point 60 0.62500 -0.12500 0.87500
Possibly too few bands at point 61 0.12500 0.12500 0.12500
Possibly too few bands at point 62 0.87500 -0.12500 0.87500
Possibly too few bands at point 63 0.12500 -0.12500 0.12500
Possibly too few bands at point 64 0.87500 -0.37500 0.87500
Possibly too few bands at point 65 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 66 0.62500 -0.37500 0.62500
Possibly too few bands at point 67 0.12500 -0.12500 -0.12500
Possibly too few bands at point 68 0.87500 -0.37500 0.62500
Possibly too few bands at point 69 -0.25000 0.25000 0.25000
Possibly too few bands at point 70 0.50000 0.00000 1.00000
Possibly too few bands at point 71 0.25000 0.25000 0.25000
Possibly too few bands at point 72 1.00000 0.00000 1.00000
Possibly too few bands at point 73 0.25000 -0.25000 0.25000
Possibly too few bands at point 74 1.00000 -0.50000 1.00000
Possibly too few bands at point 75 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 76 0.50000 -0.50000 0.50000
Possibly too few bands at point 77 0.25000 -0.25000 -0.25000
Possibly too few bands at point 78 1.00000 -0.50000 0.50000
Possibly too few bands at point 79 -0.37500 0.37500 0.37500
Possibly too few bands at point 80 0.37500 0.12500 1.12500
Possibly too few bands at point 81 0.37500 0.37500 0.37500
Possibly too few bands at point 82 1.12500 0.12500 1.12500
Possibly too few bands at point 83 0.37500 -0.37500 0.37500
Possibly too few bands at point 84 1.12500 -0.62500 1.12500
Possibly too few bands at point 85 -0.37500 -0.37500 -0.37500
Possibly too few bands at point 86 0.37500 -0.62500 0.37500
Possibly too few bands at point 87 0.37500 -0.37500 -0.37500
Possibly too few bands at point 88 1.12500 -0.62500 0.37500
Possibly too few bands at point 89 0.50000 -0.50000 -0.50000
Possibly too few bands at point 90 1.25000 -0.75000 0.25000
Possibly too few bands at point 91 -0.50000 -0.50000 -0.50000
Possibly too few bands at point 92 0.25000 -0.75000 0.25000
Possibly too few bands at point 93 0.25000 0.00000 0.00000
Possibly too few bands at point 94 1.00000 -0.25000 0.75000
Possibly too few bands at point 95 0.00000 -0.25000 0.00000
Possibly too few bands at point 96 0.75000 -0.50000 0.75000
Possibly too few bands at point 97 0.00000 0.00000 -0.25000
Possibly too few bands at point 98 0.75000 -0.25000 0.50000
Possibly too few bands at point 99 -0.12500 0.37500 0.12500
Possibly too few bands at point 100 0.62500 0.12500 0.87500
Possibly too few bands at point 101 0.12500 0.37500 0.12500
Possibly too few bands at point 102 0.87500 0.12500 0.87500
Possibly too few bands at point 103 0.37500 -0.12500 0.12500
Possibly too few bands at point 104 1.12500 -0.37500 0.87500
Possibly too few bands at point 105 0.12500 -0.37500 0.12500
Possibly too few bands at point 106 0.87500 -0.62500 0.87500
Possibly too few bands at point 107 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 108 0.62500 -0.62500 0.62500
Possibly too few bands at point 109 0.12500 -0.37500 -0.12500
Possibly too few bands at point 110 0.87500 -0.62500 0.62500
Possibly too few bands at point 111 0.12500 -0.12500 -0.37500
Possibly too few bands at point 112 0.87500 -0.37500 0.37500
Possibly too few bands at point 113 0.37500 -0.12500 -0.12500
Possibly too few bands at point 114 1.12500 -0.37500 0.62500
Possibly too few bands at point 115 0.37500 0.12500 0.12500
Possibly too few bands at point 116 1.12500 -0.12500 0.87500
Possibly too few bands at point 117 -0.12500 0.12500 -0.37500
Possibly too few bands at point 118 0.62500 -0.12500 0.37500
Possibly too few bands at point 119 0.12500 0.12500 -0.37500
Possibly too few bands at point 120 0.87500 -0.12500 0.37500
Possibly too few bands at point 121 -0.37500 -0.12500 -0.12500
Possibly too few bands at point 122 0.37500 -0.37500 0.62500
Possibly too few bands at point 123 0.37500 0.12500 -0.12500
Possibly too few bands at point 124 1.12500 -0.12500 0.62500
Possibly too few bands at point 125 -0.25000 0.50000 0.25000
Possibly too few bands at point 126 0.50000 0.25000 1.00000
Possibly too few bands at point 127 0.25000 0.50000 0.25000
Possibly too few bands at point 128 1.00000 0.25000 1.00000
Possibly too few bands at point 129 0.50000 -0.25000 0.25000
Possibly too few bands at point 130 1.25000 -0.50000 1.00000
Possibly too few bands at point 131 0.25000 -0.50000 0.25000
Possibly too few bands at point 132 1.00000 -0.75000 1.00000
Possibly too few bands at point 133 -0.25000 -0.50000 -0.25000
Possibly too few bands at point 134 0.50000 -0.75000 0.50000
Possibly too few bands at point 135 0.25000 -0.50000 -0.25000
Possibly too few bands at point 136 1.00000 -0.75000 0.50000
Possibly too few bands at point 137 0.25000 -0.25000 -0.50000
Possibly too few bands at point 138 1.00000 -0.50000 0.25000
Possibly too few bands at point 139 0.50000 -0.25000 -0.25000
Possibly too few bands at point 140 1.25000 -0.50000 0.50000
Possibly too few bands at point 141 0.50000 0.25000 0.25000
Possibly too few bands at point 142 1.25000 0.00000 1.00000
Possibly too few bands at point 143 -0.25000 0.25000 -0.50000
Possibly too few bands at point 144 0.50000 0.00000 0.25000
Possibly too few bands at point 145 0.25000 0.25000 -0.50000
Possibly too few bands at point 146 1.00000 0.00000 0.25000
Possibly too few bands at point 147 -0.50000 -0.25000 -0.25000
Possibly too few bands at point 148 0.25000 -0.50000 0.50000
Possibly too few bands at point 149 0.50000 0.25000 -0.25000
Possibly too few bands at point 150 1.25000 0.00000 0.50000
Possibly too few bands at point 151 0.62500 -0.37500 -0.62500
Possibly too few bands at point 152 1.37500 -0.62500 0.12500
Possibly too few bands at point 153 -0.62500 -0.37500 -0.62500
Possibly too few bands at point 154 0.12500 -0.62500 0.12500
Possibly too few bands at point 155 -0.37500 0.62500 -0.62500
Possibly too few bands at point 156 0.37500 0.37500 0.12500
Possibly too few bands at point 157 -0.62500 0.37500 -0.62500
Possibly too few bands at point 158 0.12500 0.12500 0.12500
Possibly too few bands at point 159 0.62500 0.37500 0.62500
Possibly too few bands at point 160 1.37500 0.12500 1.37500
Possibly too few bands at point 161 -0.62500 0.37500 0.62500
Possibly too few bands at point 162 0.12500 0.12500 1.37500
Possibly too few bands at point 163 -0.62500 0.62500 0.37500
Possibly too few bands at point 164 0.12500 0.37500 1.12500
Possibly too few bands at point 165 -0.37500 0.62500 0.62500
Possibly too few bands at point 166 0.37500 0.37500 1.37500
Possibly too few bands at point 167 -0.37500 -0.62500 -0.62500
Possibly too few bands at point 168 0.37500 -0.87500 0.12500
Possibly too few bands at point 169 0.62500 -0.62500 0.37500
Possibly too few bands at point 170 1.37500 -0.87500 1.12500
Possibly too few bands at point 171 -0.62500 -0.62500 0.37500
Possibly too few bands at point 172 0.12500 -0.87500 1.12500
Possibly too few bands at point 173 0.37500 0.62500 0.62500
Possibly too few bands at point 174 1.12500 0.37500 1.37500
Possibly too few bands at point 175 -0.37500 -0.62500 0.62500
Possibly too few bands at point 176 0.37500 -0.87500 1.37500
Possibly too few bands at point 177 0.50000 -0.25000 -0.50000
Possibly too few bands at point 178 1.25000 -0.50000 0.25000
Possibly too few bands at point 179 -0.50000 -0.25000 -0.50000
Possibly too few bands at point 180 0.25000 -0.50000 0.25000
Possibly too few bands at point 181 -0.25000 0.50000 -0.50000
Possibly too few bands at point 182 0.50000 0.25000 0.25000
Possibly too few bands at point 183 -0.50000 0.25000 -0.50000
Possibly too few bands at point 184 0.25000 0.00000 0.25000
Possibly too few bands at point 185 0.50000 0.25000 0.50000
Possibly too few bands at point 186 1.25000 0.00000 1.25000
Possibly too few bands at point 187 -0.50000 0.25000 0.50000
Possibly too few bands at point 188 0.25000 0.00000 1.25000
Possibly too few bands at point 189 -0.50000 0.50000 0.25000
Possibly too few bands at point 190 0.25000 0.25000 1.00000
Possibly too few bands at point 191 -0.25000 0.50000 0.50000
Possibly too few bands at point 192 0.50000 0.25000 1.25000
Possibly too few bands at point 193 -0.25000 -0.50000 -0.50000
Possibly too few bands at point 194 0.50000 -0.75000 0.25000
Possibly too few bands at point 195 0.50000 -0.50000 0.25000
Possibly too few bands at point 196 1.25000 -0.75000 1.00000
Possibly too few bands at point 197 -0.50000 -0.50000 0.25000
Possibly too few bands at point 198 0.25000 -0.75000 1.00000
Possibly too few bands at point 199 0.25000 0.50000 0.50000
Possibly too few bands at point 200 1.00000 0.25000 1.25000
Possibly too few bands at point 201 -0.25000 -0.50000 0.50000
Possibly too few bands at point 202 0.50000 -0.75000 1.25000
Possibly too few bands at point 203 0.37500 -0.12500 -0.37500
Possibly too few bands at point 204 1.12500 -0.37500 0.37500
Possibly too few bands at point 205 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 206 0.37500 -0.37500 0.37500
Possibly too few bands at point 207 -0.12500 0.37500 -0.37500
Possibly too few bands at point 208 0.62500 0.12500 0.37500
Possibly too few bands at point 209 -0.37500 0.12500 -0.37500
Possibly too few bands at point 210 0.37500 -0.12500 0.37500
Possibly too few bands at point 211 0.37500 0.12500 0.37500
Possibly too few bands at point 212 1.12500 -0.12500 1.12500
Possibly too few bands at point 213 -0.37500 0.12500 0.37500
Possibly too few bands at point 214 0.37500 -0.12500 1.12500
Possibly too few bands at point 215 -0.37500 0.37500 0.12500
Possibly too few bands at point 216 0.37500 0.12500 0.87500
Possibly too few bands at point 217 -0.12500 0.37500 0.37500
Possibly too few bands at point 218 0.62500 0.12500 1.12500
Possibly too few bands at point 219 -0.12500 -0.37500 -0.37500
Possibly too few bands at point 220 0.62500 -0.62500 0.37500
Possibly too few bands at point 221 0.37500 -0.37500 0.12500
Possibly too few bands at point 222 1.12500 -0.62500 0.87500
Possibly too few bands at point 223 -0.37500 -0.37500 0.12500
Possibly too few bands at point 224 0.37500 -0.62500 0.87500
Possibly too few bands at point 225 0.12500 0.37500 0.37500
Possibly too few bands at point 226 0.87500 0.12500 1.12500
Possibly too few bands at point 227 -0.12500 -0.37500 0.37500
Possibly too few bands at point 228 0.62500 -0.62500 1.12500
Possibly too few bands at point 229 0.25000 0.00000 -0.25000
Possibly too few bands at point 230 1.00000 -0.25000 0.50000
Possibly too few bands at point 231 -0.25000 0.00000 -0.25000
Possibly too few bands at point 232 0.50000 -0.25000 0.50000
Possibly too few bands at point 233 0.00000 0.25000 -0.25000
Possibly too few bands at point 234 0.75000 0.00000 0.50000
Possibly too few bands at point 235 0.00000 0.25000 0.25000
Possibly too few bands at point 236 0.75000 0.00000 1.00000
Possibly too few bands at point 237 0.00000 -0.25000 -0.25000
Possibly too few bands at point 238 0.75000 -0.50000 0.50000
Possibly too few bands at point 239 0.25000 -0.25000 0.00000
Possibly too few bands at point 240 1.00000 -0.50000 0.75000
Possibly too few bands at point 241 0.50000 0.00000 0.00000
Possibly too few bands at point 242 1.25000 -0.25000 0.75000
Possibly too few bands at point 243 0.00000 -0.50000 0.00000
Possibly too few bands at point 244 0.75000 -0.75000 0.75000
Possibly too few bands at point 245 0.00000 0.00000 -0.50000
Possibly too few bands at point 246 0.75000 -0.25000 0.25000
Possibly too few bands at point 247 -0.12500 0.62500 0.12500
Possibly too few bands at point 248 0.62500 0.37500 0.87500
Possibly too few bands at point 249 0.12500 0.62500 0.12500
Possibly too few bands at point 250 0.87500 0.37500 0.87500
Possibly too few bands at point 251 0.62500 -0.12500 0.12500
Possibly too few bands at point 252 1.37500 -0.37500 0.87500
Possibly too few bands at point 253 0.12500 -0.62500 0.12500
Possibly too few bands at point 254 0.87500 -0.87500 0.87500
Possibly too few bands at point 255 -0.12500 -0.62500 -0.12500
Possibly too few bands at point 256 0.62500 -0.87500 0.62500
Possibly too few bands at point 257 0.12500 -0.62500 -0.12500
Possibly too few bands at point 258 0.87500 -0.87500 0.62500
Possibly too few bands at point 259 0.12500 -0.12500 -0.62500
Possibly too few bands at point 260 0.87500 -0.37500 0.12500
Possibly too few bands at point 261 0.62500 -0.12500 -0.12500
Possibly too few bands at point 262 1.37500 -0.37500 0.62500
Possibly too few bands at point 263 0.62500 0.12500 0.12500
Possibly too few bands at point 264 1.37500 -0.12500 0.87500
Possibly too few bands at point 265 -0.12500 0.12500 -0.62500
Possibly too few bands at point 266 0.62500 -0.12500 0.12500
Possibly too few bands at point 267 0.12500 0.12500 -0.62500
Possibly too few bands at point 268 0.87500 -0.12500 0.12500
Possibly too few bands at point 269 -0.62500 -0.12500 -0.12500
Possibly too few bands at point 270 0.12500 -0.37500 0.62500
Possibly too few bands at point 271 0.62500 0.12500 -0.12500
Possibly too few bands at point 272 1.37500 -0.12500 0.62500
Possibly too few bands at point 273 0.75000 -0.25000 -0.75000
Possibly too few bands at point 274 1.50000 -0.50000 0.00000
Possibly too few bands at point 275 -0.75000 -0.25000 -0.75000
Possibly too few bands at point 276 0.00000 -0.50000 0.00000
Possibly too few bands at point 277 -0.25000 0.75000 -0.75000
Possibly too few bands at point 278 0.50000 0.50000 0.00000
Possibly too few bands at point 279 -0.75000 0.25000 -0.75000
Possibly too few bands at point 280 0.00000 0.00000 0.00000
Possibly too few bands at point 281 0.75000 0.25000 0.75000
Possibly too few bands at point 282 1.50000 0.00000 1.50000
Possibly too few bands at point 283 -0.75000 0.25000 0.75000
Possibly too few bands at point 284 0.00000 0.00000 1.50000
Possibly too few bands at point 285 -0.75000 0.75000 0.25000
Possibly too few bands at point 286 0.00000 0.50000 1.00000
Possibly too few bands at point 287 -0.25000 0.75000 0.75000
Possibly too few bands at point 288 0.50000 0.50000 1.50000
Possibly too few bands at point 289 -0.25000 -0.75000 -0.75000
Possibly too few bands at point 290 0.50000 -1.00000 0.00000
Possibly too few bands at point 291 0.75000 -0.75000 0.25000
Possibly too few bands at point 292 1.50000 -1.00000 1.00000
Possibly too few bands at point 293 -0.75000 -0.75000 0.25000
Possibly too few bands at point 294 0.00000 -1.00000 1.00000
Possibly too few bands at point 295 0.25000 0.75000 0.75000
Possibly too few bands at point 296 1.00000 0.50000 1.50000
Possibly too few bands at point 297 -0.25000 -0.75000 0.75000
Possibly too few bands at point 298 0.50000 -1.00000 1.50000
Possibly too few bands at point 299 0.62500 -0.12500 -0.62500
Possibly too few bands at point 300 1.37500 -0.37500 0.12500
Possibly too few bands at point 301 -0.62500 -0.12500 -0.62500
Possibly too few bands at point 302 0.12500 -0.37500 0.12500
Possibly too few bands at point 303 -0.12500 0.62500 -0.62500
Possibly too few bands at point 304 0.62500 0.37500 0.12500
Possibly too few bands at point 305 -0.62500 0.12500 -0.62500
Possibly too few bands at point 306 0.12500 -0.12500 0.12500
Possibly too few bands at point 307 0.62500 0.12500 0.62500
Possibly too few bands at point 308 1.37500 -0.12500 1.37500
Possibly too few bands at point 309 -0.62500 0.12500 0.62500
Possibly too few bands at point 310 0.12500 -0.12500 1.37500
Possibly too few bands at point 311 -0.62500 0.62500 0.12500
Possibly too few bands at point 312 0.12500 0.37500 0.87500
Possibly too few bands at point 313 -0.12500 0.62500 0.62500
Possibly too few bands at point 314 0.62500 0.37500 1.37500
Possibly too few bands at point 315 -0.12500 -0.62500 -0.62500
Possibly too few bands at point 316 0.62500 -0.87500 0.12500
Possibly too few bands at point 317 0.62500 -0.62500 0.12500
Possibly too few bands at point 318 1.37500 -0.87500 0.87500
Possibly too few bands at point 319 -0.62500 -0.62500 0.12500
Possibly too few bands at point 320 0.12500 -0.87500 0.87500
Possibly too few bands at point 321 0.12500 0.62500 0.62500
Possibly too few bands at point 322 0.87500 0.37500 1.37500
Possibly too few bands at point 323 -0.12500 -0.62500 0.62500
Possibly too few bands at point 324 0.62500 -0.87500 1.37500
Possibly too few bands at point 325 0.50000 0.00000 -0.50000
Possibly too few bands at point 326 1.25000 -0.25000 0.25000
Possibly too few bands at point 327 -0.50000 0.00000 -0.50000
Possibly too few bands at point 328 0.25000 -0.25000 0.25000
Possibly too few bands at point 329 0.00000 0.50000 -0.50000
Possibly too few bands at point 330 0.75000 0.25000 0.25000
Possibly too few bands at point 331 0.00000 0.50000 0.50000
Possibly too few bands at point 332 0.75000 0.25000 1.25000
Possibly too few bands at point 333 0.00000 -0.50000 -0.50000
Possibly too few bands at point 334 0.75000 -0.75000 0.25000
Possibly too few bands at point 335 0.50000 -0.50000 0.00000
Possibly too few bands at point 336 1.25000 -0.75000 0.75000
Possibly too few bands at point 337 0.75000 0.00000 0.00000
Possibly too few bands at point 338 1.50000 -0.25000 0.75000
Possibly too few bands at point 339 0.00000 -0.75000 0.00000
Possibly too few bands at point 340 0.75000 -1.00000 0.75000
Possibly too few bands at point 341 0.00000 0.00000 -0.75000
Possibly too few bands at point 342 0.75000 -0.25000 0.00000
Possibly too few bands at point 343 0.87500 -0.12500 -0.87500
Possibly too few bands at point 344 1.62500 -0.37500 -0.12500
Possibly too few bands at point 345 -0.87500 -0.12500 -0.87500
Possibly too few bands at point 346 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 347 -0.12500 0.87500 -0.87500
Possibly too few bands at point 348 0.62500 0.62500 -0.12500
Possibly too few bands at point 349 -0.87500 0.12500 -0.87500
Possibly too few bands at point 350 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 351 0.87500 0.12500 0.87500
Possibly too few bands at point 352 1.62500 -0.12500 1.62500
Possibly too few bands at point 353 -0.87500 0.12500 0.87500
Possibly too few bands at point 354 -0.12500 -0.12500 1.62500
Possibly too few bands at point 355 -0.87500 0.87500 0.12500
Possibly too few bands at point 356 -0.12500 0.62500 0.87500
Possibly too few bands at point 357 -0.12500 0.87500 0.87500
Possibly too few bands at point 358 0.62500 0.62500 1.62500
Possibly too few bands at point 359 -0.12500 -0.87500 -0.87500
Possibly too few bands at point 360 0.62500 -1.12500 -0.12500
Possibly too few bands at point 361 0.87500 -0.87500 0.12500
Possibly too few bands at point 362 1.62500 -1.12500 0.87500
Possibly too few bands at point 363 -0.87500 -0.87500 0.12500
Possibly too few bands at point 364 -0.12500 -1.12500 0.87500
Possibly too few bands at point 365 0.12500 0.87500 0.87500
Possibly too few bands at point 366 0.87500 0.62500 1.62500
Possibly too few bands at point 367 -0.12500 -0.87500 0.87500
Possibly too few bands at point 368 0.62500 -1.12500 1.62500
Possibly too few bands at point 369 0.75000 0.00000 -0.75000
Possibly too few bands at point 370 1.50000 -0.25000 0.00000
Possibly too few bands at point 371 -0.75000 0.00000 -0.75000
Possibly too few bands at point 372 0.00000 -0.25000 0.00000
Possibly too few bands at point 373 0.00000 0.75000 -0.75000
Possibly too few bands at point 374 0.75000 0.50000 0.00000
Possibly too few bands at point 375 0.00000 0.75000 0.75000
Possibly too few bands at point 376 0.75000 0.50000 1.50000
Possibly too few bands at point 377 0.00000 -0.75000 -0.75000
Possibly too few bands at point 378 0.75000 -1.00000 0.00000
Possibly too few bands at point 379 0.75000 -0.75000 0.00000
Possibly too few bands at point 380 1.50000 -1.00000 0.75000
Possibly too few bands at point 381 -1.00000 0.00000 0.00000
Possibly too few bands at point 382 -0.25000 -0.25000 0.75000
Possibly too few bands at point 383 0.25000 0.50000 0.00000
Possibly too few bands at point 384 1.00000 0.25000 0.75000
Possibly too few bands at point 385 0.50000 0.00000 0.25000
Possibly too few bands at point 386 1.25000 -0.25000 1.00000
Possibly too few bands at point 387 0.00000 -0.25000 0.50000
Possibly too few bands at point 388 0.75000 -0.50000 1.25000
Possibly too few bands at point 389 0.25000 -0.50000 0.00000
Possibly too few bands at point 390 1.00000 -0.75000 0.75000
Possibly too few bands at point 391 -0.25000 -0.50000 0.00000
Possibly too few bands at point 392 0.50000 -0.75000 0.75000
Possibly too few bands at point 393 0.25000 0.00000 -0.50000
Possibly too few bands at point 394 1.00000 -0.25000 0.25000
Possibly too few bands at point 395 0.50000 0.00000 -0.25000
Possibly too few bands at point 396 1.25000 -0.25000 0.50000
Possibly too few bands at point 397 0.00000 0.25000 -0.50000
Possibly too few bands at point 398 0.75000 0.00000 0.25000
Possibly too few bands at point 399 0.00000 0.25000 0.50000
Possibly too few bands at point 400 0.75000 0.00000 1.25000
Possibly too few bands at point 401 0.00000 -0.25000 -0.50000
Possibly too few bands at point 402 0.75000 -0.50000 0.25000
Possibly too few bands at point 403 -0.50000 0.00000 -0.25000
Possibly too few bands at point 404 0.25000 -0.25000 0.50000
Possibly too few bands at point 405 0.62500 -0.37500 -0.87500
Possibly too few bands at point 406 1.37500 -0.62500 -0.12500
Possibly too few bands at point 407 -0.62500 -0.37500 -0.87500
Possibly too few bands at point 408 0.12500 -0.62500 -0.12500
Possibly too few bands at point 409 -0.62500 -0.37500 0.87500
Possibly too few bands at point 410 0.12500 -0.62500 1.62500
Possibly too few bands at point 411 -0.37500 0.87500 -0.62500
Possibly too few bands at point 412 0.37500 0.62500 0.12500
Possibly too few bands at point 413 -0.87500 0.62500 -0.37500
Possibly too few bands at point 414 -0.12500 0.37500 0.37500
Possibly too few bands at point 415 -0.62500 0.37500 -0.87500
Possibly too few bands at point 416 0.12500 0.12500 -0.12500
Possibly too few bands at point 417 0.62500 0.37500 0.87500
Possibly too few bands at point 418 1.37500 0.12500 1.62500
Possibly too few bands at point 419 -0.87500 0.37500 0.62500
Possibly too few bands at point 420 -0.12500 0.12500 1.37500
Possibly too few bands at point 421 0.87500 0.37500 -0.62500
Possibly too few bands at point 422 1.62500 0.12500 0.12500
Possibly too few bands at point 423 -0.62500 0.87500 0.37500
Possibly too few bands at point 424 0.12500 0.62500 1.12500
Possibly too few bands at point 425 -0.37500 0.87500 0.62500
Possibly too few bands at point 426 0.37500 0.62500 1.37500
Possibly too few bands at point 427 -0.37500 -0.87500 -0.62500
Possibly too few bands at point 428 0.37500 -1.12500 0.12500
Possibly too few bands at point 429 0.87500 0.62500 -0.37500
Possibly too few bands at point 430 1.62500 0.37500 0.37500
Possibly too few bands at point 431 0.87500 -0.62500 0.37500
Possibly too few bands at point 432 1.62500 -0.87500 1.12500
Possibly too few bands at point 433 -0.87500 -0.62500 -0.37500
Possibly too few bands at point 434 -0.12500 -0.87500 0.37500
Possibly too few bands at point 435 -0.87500 0.62500 0.37500
Possibly too few bands at point 436 -0.12500 0.37500 1.12500
Possibly too few bands at point 437 -0.62500 -0.87500 0.37500
Possibly too few bands at point 438 0.12500 -1.12500 1.12500
Possibly too few bands at point 439 0.37500 0.62500 0.87500
Possibly too few bands at point 440 1.12500 0.37500 1.62500
Possibly too few bands at point 441 -0.37500 -0.62500 0.87500
Possibly too few bands at point 442 0.37500 -0.87500 1.62500
Possibly too few bands at point 443 0.37500 -0.87500 0.62500
Possibly too few bands at point 444 1.12500 -1.12500 1.37500
Possibly too few bands at point 445 0.62500 0.87500 0.37500
Possibly too few bands at point 446 1.37500 0.62500 1.12500
Possibly too few bands at point 447 0.37500 -0.62500 -0.87500
Possibly too few bands at point 448 1.12500 -0.87500 -0.12500
Possibly too few bands at point 449 -0.37500 -0.87500 0.62500
Possibly too few bands at point 450 0.37500 -1.12500 1.37500
Possibly too few bands at point 451 0.50000 -0.25000 -0.75000
Possibly too few bands at point 452 1.25000 -0.50000 0.00000
Possibly too few bands at point 453 -0.50000 -0.25000 -0.75000
Possibly too few bands at point 454 0.25000 -0.50000 0.00000
Possibly too few bands at point 455 -0.50000 -0.25000 0.75000
Possibly too few bands at point 456 0.25000 -0.50000 1.50000
Possibly too few bands at point 457 -0.75000 0.50000 -0.25000
Possibly too few bands at point 458 0.00000 0.25000 0.50000
Possibly too few bands at point 459 -0.50000 0.25000 -0.75000
Possibly too few bands at point 460 0.25000 0.00000 0.00000
Possibly too few bands at point 461 0.50000 0.25000 0.75000
Possibly too few bands at point 462 1.25000 0.00000 1.50000
Possibly too few bands at point 463 -0.75000 0.25000 0.50000
Possibly too few bands at point 464 0.00000 0.00000 1.25000
Possibly too few bands at point 465 0.75000 0.25000 -0.50000
Possibly too few bands at point 466 1.50000 0.00000 0.25000
Possibly too few bands at point 467 0.75000 0.50000 -0.25000
Possibly too few bands at point 468 1.50000 0.25000 0.50000
Possibly too few bands at point 469 -0.75000 -0.50000 -0.25000
Possibly too few bands at point 470 0.00000 -0.75000 0.50000
Possibly too few bands at point 471 -0.75000 0.50000 0.25000
Possibly too few bands at point 472 0.00000 0.25000 1.00000
Possibly too few bands at point 473 -0.75000 -0.25000 -1.00000
Possibly too few bands at point 474 0.00000 -0.50000 -0.25000
Possibly too few bands at point 475 -0.25000 1.00000 -0.75000
Possibly too few bands at point 476 0.50000 0.75000 0.00000
Possibly too few bands at point 477 -1.00000 0.75000 -0.25000
Possibly too few bands at point 478 -0.25000 0.50000 0.50000
Possibly too few bands at point 479 -0.75000 0.25000 -1.00000
Possibly too few bands at point 480 0.00000 0.00000 -0.25000
Possibly too few bands at point 481 0.75000 0.25000 1.00000
Possibly too few bands at point 482 1.50000 0.00000 1.75000
Possibly too few bands at point 483 -0.75000 1.00000 0.25000
Possibly too few bands at point 484 0.00000 0.75000 1.00000
Possibly too few bands at point 485 -0.25000 1.00000 0.75000
Possibly too few bands at point 486 0.50000 0.75000 1.50000
Possibly too few bands at point 487 1.00000 -0.75000 0.25000
Possibly too few bands at point 488 1.75000 -1.00000 1.00000
Possibly too few bands at point 489 -1.00000 -0.75000 -0.25000
Possibly too few bands at point 490 -0.25000 -1.00000 0.50000
Possibly too few bands at point 491 -1.00000 0.75000 0.25000
Possibly too few bands at point 492 -0.25000 0.50000 1.00000
Possibly too few bands at point 493 0.25000 -1.00000 0.75000
Possibly too few bands at point 494 1.00000 -1.25000 1.50000
Possibly too few bands at point 495 0.62500 -0.12500 -0.87500
Possibly too few bands at point 496 1.37500 -0.37500 -0.12500
Possibly too few bands at point 497 -0.62500 -0.12500 -0.87500
Possibly too few bands at point 498 0.12500 -0.37500 -0.12500
Possibly too few bands at point 499 -0.62500 -0.12500 0.87500
Possibly too few bands at point 500 0.12500 -0.37500 1.62500
Possibly too few bands at point 501 -0.12500 0.87500 -0.62500
Possibly too few bands at point 502 0.62500 0.62500 0.12500
Possibly too few bands at point 503 -0.87500 0.62500 -0.12500
Possibly too few bands at point 504 -0.12500 0.37500 0.62500
Possibly too few bands at point 505 -0.62500 0.12500 -0.87500
Possibly too few bands at point 506 0.12500 -0.12500 -0.12500
Possibly too few bands at point 507 0.62500 0.12500 0.87500
Possibly too few bands at point 508 1.37500 -0.12500 1.62500
Possibly too few bands at point 509 -0.87500 0.12500 0.62500
Possibly too few bands at point 510 -0.12500 -0.12500 1.37500
Possibly too few bands at point 511 0.87500 0.12500 -0.62500
Possibly too few bands at point 512 1.62500 -0.12500 0.12500
Possibly too few bands at point 513 -0.62500 0.87500 0.12500
Possibly too few bands at point 514 0.12500 0.62500 0.87500
Possibly too few bands at point 515 -0.12500 0.87500 0.62500
Possibly too few bands at point 516 0.62500 0.62500 1.37500
Possibly too few bands at point 517 -0.12500 -0.87500 -0.62500
Possibly too few bands at point 518 0.62500 -1.12500 0.12500
Possibly too few bands at point 519 0.87500 0.62500 -0.12500
Possibly too few bands at point 520 1.62500 0.37500 0.62500
Possibly too few bands at point 521 0.87500 -0.62500 0.12500
Possibly too few bands at point 522 1.62500 -0.87500 0.87500
Possibly too few bands at point 523 -0.87500 -0.62500 -0.12500
Possibly too few bands at point 524 -0.12500 -0.87500 0.62500
Possibly too few bands at point 525 -0.87500 0.62500 0.12500
Possibly too few bands at point 526 -0.12500 0.37500 0.87500
Possibly too few bands at point 527 -0.62500 -0.87500 0.12500
Possibly too few bands at point 528 0.12500 -1.12500 0.87500
Possibly too few bands at point 529 0.12500 0.62500 0.87500
Possibly too few bands at point 530 0.87500 0.37500 1.62500
Possibly too few bands at point 531 -0.12500 -0.62500 0.87500
Possibly too few bands at point 532 0.62500 -0.87500 1.62500
Possibly too few bands at point 533 0.12500 -0.87500 0.62500
Possibly too few bands at point 534 0.87500 -1.12500 1.37500
Possibly too few bands at point 535 0.62500 0.87500 0.12500
Possibly too few bands at point 536 1.37500 0.62500 0.87500
Possibly too few bands at point 537 0.12500 -0.62500 -0.87500
Possibly too few bands at point 538 0.87500 -0.87500 -0.12500
Possibly too few bands at point 539 -0.12500 -0.87500 0.62500
Possibly too few bands at point 540 0.62500 -1.12500 1.37500
Possibly too few bands at point 541 0.50000 0.00000 -0.75000
Possibly too few bands at point 542 1.25000 -0.25000 0.00000
Possibly too few bands at point 543 -0.50000 0.00000 -0.75000
Possibly too few bands at point 544 0.25000 -0.25000 0.00000
Possibly too few bands at point 545 -0.50000 0.00000 0.75000
Possibly too few bands at point 546 0.25000 -0.25000 1.50000
Possibly too few bands at point 547 0.00000 0.75000 -0.50000
Possibly too few bands at point 548 0.75000 0.50000 0.25000
Possibly too few bands at point 549 -0.75000 0.50000 0.00000
Possibly too few bands at point 550 0.00000 0.25000 0.75000
Possibly too few bands at point 551 0.00000 0.75000 0.50000
Possibly too few bands at point 552 0.75000 0.50000 1.25000
Possibly too few bands at point 553 0.00000 -0.75000 -0.50000
Possibly too few bands at point 554 0.75000 -1.00000 0.25000
Possibly too few bands at point 555 0.75000 0.50000 0.00000
Possibly too few bands at point 556 1.50000 0.25000 0.75000
Possibly too few bands at point 557 0.75000 -0.50000 0.00000
Possibly too few bands at point 558 1.50000 -0.75000 0.75000
Possibly too few bands at point 559 -0.75000 -0.50000 0.00000
Possibly too few bands at point 560 0.00000 -0.75000 0.75000
Possibly too few bands at point 561 0.00000 -0.75000 0.50000
Possibly too few bands at point 562 0.75000 -1.00000 1.25000
Possibly too few bands at point 563 0.25000 -1.00000 0.00000
Possibly too few bands at point 564 1.00000 -1.25000 0.75000
Possibly too few bands at point 565 -1.00000 0.00000 0.25000
Possibly too few bands at point 566 -0.25000 -0.25000 1.00000
Possibly too few bands at point 567 0.00000 -0.25000 -1.00000
Possibly too few bands at point 568 0.75000 -0.50000 -0.25000
Possibly too few bands at point 569 -1.00000 0.00000 -0.25000
Possibly too few bands at point 570 -0.25000 -0.25000 0.50000
Possibly too few bands at point 571 0.00000 0.25000 1.00000
Possibly too few bands at point 572 0.75000 0.00000 1.75000
Possibly too few bands at point 573 0.50000 -1.00000 0.00000
Possibly too few bands at point 574 1.25000 -1.25000 0.75000
Possibly too few bands at point 575 0.00000 -0.50000 -1.00000
Possibly too few bands at point 576 0.75000 -0.75000 -0.25000
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.7500000 -0.2500000 0.7500000 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, C_s (m) point group:
Atomic displacements:
There are 3 irreducible representations
Representation 1 1 modes -A' Done
Representation 2 1 modes -A' Done
Representation 3 1 modes -A'' Done
PHONON : 0.86s CPU 0.90s WALL
Number of q in the star = 24
List of q in the star:
1 0.750000000 -0.250000000 0.750000000
2 0.750000000 -0.250000000 -0.750000000
3 -0.750000000 -0.250000000 -0.750000000
4 -0.750000000 -0.250000000 0.750000000
5 -0.250000000 0.750000000 -0.750000000
6 -0.750000000 0.750000000 -0.250000000
7 -0.750000000 0.250000000 -0.750000000
8 0.750000000 0.250000000 0.750000000
9 -0.750000000 0.250000000 0.750000000
10 0.750000000 0.250000000 -0.750000000
11 -0.750000000 0.750000000 0.250000000
12 -0.250000000 0.750000000 0.750000000
13 0.250000000 0.750000000 -0.750000000
14 -0.250000000 -0.750000000 -0.750000000
15 0.750000000 0.750000000 -0.250000000
16 0.750000000 -0.750000000 0.250000000
17 -0.750000000 -0.750000000 -0.250000000
18 0.250000000 -0.750000000 0.750000000
19 -0.750000000 -0.750000000 0.250000000
20 0.250000000 0.750000000 0.750000000
21 -0.250000000 -0.750000000 0.750000000
22 0.750000000 0.750000000 0.250000000
23 0.250000000 -0.750000000 -0.750000000
24 0.750000000 -0.750000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 -0.250000000 0.750000000 )
**************************************************************************
freq ( 1) = 5.392355 [THz] = 179.869603 [cm-1]
freq ( 2) = 6.727205 [THz] = 224.395398 [cm-1]
freq ( 3) = 8.791281 [THz] = 293.245569 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 179.9 [cm-1] --> A''
freq ( 2 - 2) = 224.4 [cm-1] --> A'
freq ( 3 - 3) = 293.2 [cm-1] --> A'
Calculation of q = 0.5000000 0.0000000 0.5000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 30 434 434 153
Max 61 61 31 435 435 154
Sum 121 121 61 869 869 307
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.22MB
Estimated total allocated dynamical RAM > 0.43MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 0.50000 0.00000 0.50000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.37500 0.12500 0.37500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.25000 0.25000 0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.12500 0.37500 0.12500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.00000 -0.50000 1.00000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.50000 0.25000 0.50000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.37500 0.37500 0.37500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.25000 0.50000 0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.12500 -0.37500 1.12500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.00000 -0.25000 1.00000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.87500 -0.12500 0.87500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.75000 0.00000 0.75000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.50000 0.50000 0.50000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.37500 0.62500 0.37500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.25000 -0.25000 1.25000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.12500 -0.12500 1.12500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.00000 0.00000 1.00000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.50000 0.75000 0.50000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.37500 -0.12500 1.37500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.25000 0.00000 1.25000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.50000 -1.00000 0.50000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.25000 0.50000 0.50000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.12500 -0.37500 1.37500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.00000 -0.25000 1.25000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.25000 -0.25000 1.50000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.12500 -0.12500 1.37500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.00000 0.00000 1.25000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.25000 -1.00000 0.50000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.00000 -1.00000 0.50000
Possibly too few bands at point 59 0.12500 0.12500 -0.12500
Possibly too few bands at point 60 0.62500 0.12500 0.37500
Possibly too few bands at point 61 0.12500 0.12500 0.12500
Possibly too few bands at point 62 0.62500 0.12500 0.62500
Possibly too few bands at point 63 0.25000 0.25000 -0.25000
Possibly too few bands at point 64 0.75000 0.25000 0.25000
Possibly too few bands at point 65 0.25000 0.25000 0.25000
Possibly too few bands at point 66 0.75000 0.25000 0.75000
Possibly too few bands at point 67 0.37500 0.37500 -0.37500
Possibly too few bands at point 68 0.87500 0.37500 0.12500
Possibly too few bands at point 69 0.37500 0.37500 0.37500
Possibly too few bands at point 70 0.87500 0.37500 0.87500
Possibly too few bands at point 71 -0.50000 -0.50000 0.50000
Possibly too few bands at point 72 0.00000 -0.50000 1.00000
Possibly too few bands at point 73 0.25000 0.00000 0.00000
Possibly too few bands at point 74 0.75000 0.00000 0.50000
Possibly too few bands at point 75 0.00000 0.00000 -0.25000
Possibly too few bands at point 76 0.50000 0.00000 0.25000
Possibly too few bands at point 77 0.12500 0.37500 -0.12500
Possibly too few bands at point 78 0.62500 0.37500 0.37500
Possibly too few bands at point 79 0.12500 0.37500 0.12500
Possibly too few bands at point 80 0.62500 0.37500 0.62500
Possibly too few bands at point 81 0.37500 -0.12500 0.12500
Possibly too few bands at point 82 0.87500 -0.12500 0.62500
Possibly too few bands at point 83 0.12500 -0.12500 -0.37500
Possibly too few bands at point 84 0.62500 -0.12500 0.12500
Possibly too few bands at point 85 0.37500 -0.12500 -0.12500
Possibly too few bands at point 86 0.87500 -0.12500 0.37500
Possibly too few bands at point 87 -0.12500 0.12500 -0.37500
Possibly too few bands at point 88 0.37500 0.12500 0.12500
Possibly too few bands at point 89 0.25000 0.50000 -0.25000
Possibly too few bands at point 90 0.75000 0.50000 0.25000
Possibly too few bands at point 91 0.25000 0.50000 0.25000
Possibly too few bands at point 92 0.75000 0.50000 0.75000
Possibly too few bands at point 93 0.50000 -0.25000 0.25000
Possibly too few bands at point 94 1.00000 -0.25000 0.75000
Possibly too few bands at point 95 0.25000 -0.25000 -0.50000
Possibly too few bands at point 96 0.75000 -0.25000 0.00000
Possibly too few bands at point 97 0.50000 -0.25000 -0.25000
Possibly too few bands at point 98 1.00000 -0.25000 0.25000
Possibly too few bands at point 99 -0.25000 0.25000 -0.50000
Possibly too few bands at point 100 0.25000 0.25000 0.00000
Possibly too few bands at point 101 -0.62500 -0.37500 0.62500
Possibly too few bands at point 102 -0.12500 -0.37500 1.12500
Possibly too few bands at point 103 -0.62500 -0.37500 -0.62500
Possibly too few bands at point 104 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 105 -0.37500 0.62500 -0.62500
Possibly too few bands at point 106 0.12500 0.62500 -0.12500
Possibly too few bands at point 107 -0.62500 0.62500 0.37500
Possibly too few bands at point 108 -0.12500 0.62500 0.87500
Possibly too few bands at point 109 -0.37500 0.62500 0.62500
Possibly too few bands at point 110 0.12500 0.62500 1.12500
Possibly too few bands at point 111 0.62500 -0.62500 0.37500
Possibly too few bands at point 112 1.12500 -0.62500 0.87500
Possibly too few bands at point 113 -0.50000 -0.25000 0.50000
Possibly too few bands at point 114 0.00000 -0.25000 1.00000
Possibly too few bands at point 115 -0.50000 -0.25000 -0.50000
Possibly too few bands at point 116 0.00000 -0.25000 0.00000
Possibly too few bands at point 117 -0.25000 0.50000 -0.50000
Possibly too few bands at point 118 0.25000 0.50000 0.00000
Possibly too few bands at point 119 -0.50000 0.50000 0.25000
Possibly too few bands at point 120 0.00000 0.50000 0.75000
Possibly too few bands at point 121 -0.25000 0.50000 0.50000
Possibly too few bands at point 122 0.25000 0.50000 1.00000
Possibly too few bands at point 123 0.50000 -0.50000 0.25000
Possibly too few bands at point 124 1.00000 -0.50000 0.75000
Possibly too few bands at point 125 -0.37500 -0.12500 0.37500
Possibly too few bands at point 126 0.12500 -0.12500 0.87500
Possibly too few bands at point 127 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 128 0.12500 -0.12500 0.12500
Possibly too few bands at point 129 -0.12500 0.37500 -0.37500
Possibly too few bands at point 130 0.37500 0.37500 0.12500
Possibly too few bands at point 131 -0.37500 0.37500 0.12500
Possibly too few bands at point 132 0.12500 0.37500 0.62500
Possibly too few bands at point 133 -0.12500 0.37500 0.37500
Possibly too few bands at point 134 0.37500 0.37500 0.87500
Possibly too few bands at point 135 0.37500 -0.37500 0.12500
Possibly too few bands at point 136 0.87500 -0.37500 0.62500
Possibly too few bands at point 137 -0.25000 0.00000 0.25000
Possibly too few bands at point 138 0.25000 0.00000 0.75000
Possibly too few bands at point 139 -0.25000 0.00000 -0.25000
Possibly too few bands at point 140 0.25000 0.00000 0.25000
Possibly too few bands at point 141 0.00000 0.25000 -0.25000
Possibly too few bands at point 142 0.50000 0.25000 0.25000
Possibly too few bands at point 143 0.00000 0.25000 0.25000
Possibly too few bands at point 144 0.50000 0.25000 0.75000
Possibly too few bands at point 145 0.50000 0.00000 0.00000
Possibly too few bands at point 146 1.00000 0.00000 0.50000
Possibly too few bands at point 147 0.00000 0.00000 -0.50000
Possibly too few bands at point 148 0.50000 0.00000 0.00000
Possibly too few bands at point 149 0.12500 0.62500 -0.12500
Possibly too few bands at point 150 0.62500 0.62500 0.37500
Possibly too few bands at point 151 0.12500 0.62500 0.12500
Possibly too few bands at point 152 0.62500 0.62500 0.62500
Possibly too few bands at point 153 0.62500 -0.12500 0.12500
Possibly too few bands at point 154 1.12500 -0.12500 0.62500
Possibly too few bands at point 155 0.12500 -0.12500 -0.62500
Possibly too few bands at point 156 0.62500 -0.12500 -0.12500
Possibly too few bands at point 157 0.62500 -0.12500 -0.12500
Possibly too few bands at point 158 1.12500 -0.12500 0.37500
Possibly too few bands at point 159 -0.12500 0.12500 -0.62500
Possibly too few bands at point 160 0.37500 0.12500 -0.12500
Possibly too few bands at point 161 -0.75000 -0.25000 0.75000
Possibly too few bands at point 162 -0.25000 -0.25000 1.25000
Possibly too few bands at point 163 -0.75000 -0.25000 -0.75000
Possibly too few bands at point 164 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 165 -0.25000 0.75000 -0.75000
Possibly too few bands at point 166 0.25000 0.75000 -0.25000
Possibly too few bands at point 167 -0.75000 0.75000 0.25000
Possibly too few bands at point 168 -0.25000 0.75000 0.75000
Possibly too few bands at point 169 -0.25000 0.75000 0.75000
Possibly too few bands at point 170 0.25000 0.75000 1.25000
Possibly too few bands at point 171 0.75000 -0.75000 0.25000
Possibly too few bands at point 172 1.25000 -0.75000 0.75000
Possibly too few bands at point 173 -0.62500 -0.12500 0.62500
Possibly too few bands at point 174 -0.12500 -0.12500 1.12500
Possibly too few bands at point 175 -0.62500 -0.12500 -0.62500
Possibly too few bands at point 176 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 177 -0.12500 0.62500 -0.62500
Possibly too few bands at point 178 0.37500 0.62500 -0.12500
Possibly too few bands at point 179 -0.62500 0.62500 0.12500
Possibly too few bands at point 180 -0.12500 0.62500 0.62500
Possibly too few bands at point 181 -0.12500 0.62500 0.62500
Possibly too few bands at point 182 0.37500 0.62500 1.12500
Possibly too few bands at point 183 0.62500 -0.62500 0.12500
Possibly too few bands at point 184 1.12500 -0.62500 0.62500
Possibly too few bands at point 185 -0.50000 0.00000 0.50000
Possibly too few bands at point 186 0.00000 0.00000 1.00000
Possibly too few bands at point 187 -0.50000 0.00000 -0.50000
Possibly too few bands at point 188 0.00000 0.00000 0.00000
Possibly too few bands at point 189 0.00000 0.50000 -0.50000
Possibly too few bands at point 190 0.50000 0.50000 0.00000
Possibly too few bands at point 191 0.00000 0.50000 0.50000
Possibly too few bands at point 192 0.50000 0.50000 1.00000
Possibly too few bands at point 193 0.75000 0.00000 0.00000
Possibly too few bands at point 194 1.25000 0.00000 0.50000
Possibly too few bands at point 195 0.00000 0.00000 -0.75000
Possibly too few bands at point 196 0.50000 0.00000 -0.25000
Possibly too few bands at point 197 -0.87500 -0.12500 0.87500
Possibly too few bands at point 198 -0.37500 -0.12500 1.37500
Possibly too few bands at point 199 -0.87500 -0.12500 -0.87500
Possibly too few bands at point 200 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 201 -0.12500 0.87500 -0.87500
Possibly too few bands at point 202 0.37500 0.87500 -0.37500
Possibly too few bands at point 203 -0.87500 0.87500 0.12500
Possibly too few bands at point 204 -0.37500 0.87500 0.62500
Possibly too few bands at point 205 -0.12500 0.87500 0.87500
Possibly too few bands at point 206 0.37500 0.87500 1.37500
Possibly too few bands at point 207 0.87500 -0.87500 0.12500
Possibly too few bands at point 208 1.37500 -0.87500 0.62500
Possibly too few bands at point 209 -0.75000 0.00000 0.75000
Possibly too few bands at point 210 -0.25000 0.00000 1.25000
Possibly too few bands at point 211 -0.75000 0.00000 -0.75000
Possibly too few bands at point 212 -0.25000 0.00000 -0.25000
Possibly too few bands at point 213 0.00000 0.75000 -0.75000
Possibly too few bands at point 214 0.50000 0.75000 -0.25000
Possibly too few bands at point 215 0.00000 0.75000 0.75000
Possibly too few bands at point 216 0.50000 0.75000 1.25000
Possibly too few bands at point 217 -1.00000 0.00000 0.00000
Possibly too few bands at point 218 -0.50000 0.00000 0.50000
Possibly too few bands at point 219 0.25000 0.50000 0.00000
Possibly too few bands at point 220 0.75000 0.50000 0.50000
Possibly too few bands at point 221 0.50000 0.00000 0.25000
Possibly too few bands at point 222 1.00000 0.00000 0.75000
Possibly too few bands at point 223 0.00000 -0.25000 0.50000
Possibly too few bands at point 224 0.50000 -0.25000 1.00000
Possibly too few bands at point 225 0.25000 0.00000 -0.50000
Possibly too few bands at point 226 0.75000 0.00000 0.00000
Possibly too few bands at point 227 0.50000 0.00000 -0.25000
Possibly too few bands at point 228 1.00000 0.00000 0.25000
Possibly too few bands at point 229 0.00000 0.25000 -0.50000
Possibly too few bands at point 230 0.50000 0.25000 0.00000
Possibly too few bands at point 231 -0.50000 0.00000 -0.25000
Possibly too few bands at point 232 0.00000 0.00000 0.25000
Possibly too few bands at point 233 -0.62500 -0.37500 0.87500
Possibly too few bands at point 234 -0.12500 -0.37500 1.37500
Possibly too few bands at point 235 -0.87500 -0.37500 -0.62500
Possibly too few bands at point 236 -0.37500 -0.37500 -0.12500
Possibly too few bands at point 237 -0.87500 -0.37500 0.62500
Possibly too few bands at point 238 -0.37500 -0.37500 1.12500
Possibly too few bands at point 239 -0.37500 0.87500 -0.62500
Possibly too few bands at point 240 0.12500 0.87500 -0.12500
Possibly too few bands at point 241 -0.87500 0.62500 -0.37500
Possibly too few bands at point 242 -0.37500 0.62500 0.12500
Possibly too few bands at point 243 -0.62500 0.87500 0.37500
Possibly too few bands at point 244 -0.12500 0.87500 0.87500
Possibly too few bands at point 245 -0.37500 0.87500 0.62500
Possibly too few bands at point 246 0.12500 0.87500 1.12500
Possibly too few bands at point 247 0.87500 0.62500 -0.37500
Possibly too few bands at point 248 1.37500 0.62500 0.12500
Possibly too few bands at point 249 0.87500 -0.62500 0.37500
Possibly too few bands at point 250 1.37500 -0.62500 0.87500
Possibly too few bands at point 251 -0.87500 0.62500 0.37500
Possibly too few bands at point 252 -0.37500 0.62500 0.87500
Possibly too few bands at point 253 0.37500 -0.87500 0.62500
Possibly too few bands at point 254 0.87500 -0.87500 1.12500
Possibly too few bands at point 255 -0.50000 -0.25000 0.75000
Possibly too few bands at point 256 0.00000 -0.25000 1.25000
Possibly too few bands at point 257 -0.75000 -0.25000 -0.50000
Possibly too few bands at point 258 -0.25000 -0.25000 0.00000
Possibly too few bands at point 259 -0.75000 -0.25000 0.50000
Possibly too few bands at point 260 -0.25000 -0.25000 1.00000
Possibly too few bands at point 261 -0.75000 0.50000 -0.25000
Possibly too few bands at point 262 -0.25000 0.50000 0.25000
Possibly too few bands at point 263 0.75000 0.50000 -0.25000
Possibly too few bands at point 264 1.25000 0.50000 0.25000
Possibly too few bands at point 265 -0.75000 0.50000 0.25000
Possibly too few bands at point 266 -0.25000 0.50000 0.75000
Possibly too few bands at point 267 -0.75000 -0.25000 1.00000
Possibly too few bands at point 268 -0.25000 -0.25000 1.50000
Possibly too few bands at point 269 -0.25000 1.00000 -0.75000
Possibly too few bands at point 270 0.25000 1.00000 -0.25000
Possibly too few bands at point 271 -1.00000 0.75000 -0.25000
Possibly too few bands at point 272 -0.50000 0.75000 0.25000
Possibly too few bands at point 273 -0.75000 1.00000 0.25000
Possibly too few bands at point 274 -0.25000 1.00000 0.75000
Possibly too few bands at point 275 -0.25000 1.00000 0.75000
Possibly too few bands at point 276 0.25000 1.00000 1.25000
Possibly too few bands at point 277 1.00000 -0.75000 0.25000
Possibly too few bands at point 278 1.50000 -0.75000 0.75000
Possibly too few bands at point 279 0.25000 -1.00000 0.75000
Possibly too few bands at point 280 0.75000 -1.00000 1.25000
Possibly too few bands at point 281 -0.62500 -0.12500 0.87500
Possibly too few bands at point 282 -0.12500 -0.12500 1.37500
Possibly too few bands at point 283 -0.87500 -0.12500 -0.62500
Possibly too few bands at point 284 -0.37500 -0.12500 -0.12500
Possibly too few bands at point 285 -0.87500 -0.12500 0.62500
Possibly too few bands at point 286 -0.37500 -0.12500 1.12500
Possibly too few bands at point 287 -0.12500 0.87500 -0.62500
Possibly too few bands at point 288 0.37500 0.87500 -0.12500
Possibly too few bands at point 289 -0.87500 0.62500 -0.12500
Possibly too few bands at point 290 -0.37500 0.62500 0.37500
Possibly too few bands at point 291 -0.62500 0.87500 0.12500
Possibly too few bands at point 292 -0.12500 0.87500 0.62500
Possibly too few bands at point 293 -0.12500 0.87500 0.62500
Possibly too few bands at point 294 0.37500 0.87500 1.12500
Possibly too few bands at point 295 0.87500 0.62500 -0.12500
Possibly too few bands at point 296 1.37500 0.62500 0.37500
Possibly too few bands at point 297 0.87500 -0.62500 0.12500
Possibly too few bands at point 298 1.37500 -0.62500 0.62500
Possibly too few bands at point 299 -0.87500 0.62500 0.12500
Possibly too few bands at point 300 -0.37500 0.62500 0.62500
Possibly too few bands at point 301 0.12500 -0.87500 0.62500
Possibly too few bands at point 302 0.62500 -0.87500 1.12500
Possibly too few bands at point 303 -0.50000 0.00000 0.75000
Possibly too few bands at point 304 0.00000 0.00000 1.25000
Possibly too few bands at point 305 -0.75000 0.00000 -0.50000
Possibly too few bands at point 306 -0.25000 0.00000 0.00000
Possibly too few bands at point 307 -0.75000 0.00000 0.50000
Possibly too few bands at point 308 -0.25000 0.00000 1.00000
Possibly too few bands at point 309 0.00000 0.75000 -0.50000
Possibly too few bands at point 310 0.50000 0.75000 0.00000
Possibly too few bands at point 311 -0.75000 0.50000 0.00000
Possibly too few bands at point 312 -0.25000 0.50000 0.50000
Possibly too few bands at point 313 0.00000 0.75000 0.50000
Possibly too few bands at point 314 0.50000 0.75000 1.00000
Possibly too few bands at point 315 0.75000 0.50000 0.00000
Possibly too few bands at point 316 1.25000 0.50000 0.50000
Possibly too few bands at point 317 0.25000 -1.00000 0.00000
Possibly too few bands at point 318 0.75000 -1.00000 0.50000
Possibly too few bands at point 319 -1.00000 0.00000 0.25000
Possibly too few bands at point 320 -0.50000 0.00000 0.75000
Possibly too few bands at point 321 0.00000 -0.25000 -1.00000
Possibly too few bands at point 322 0.50000 -0.25000 -0.50000
Possibly too few bands at point 323 -1.00000 0.00000 -0.25000
Possibly too few bands at point 324 -0.50000 0.00000 0.25000
Possibly too few bands at point 325 0.50000 -1.00000 0.00000
Possibly too few bands at point 326 1.00000 -1.00000 0.50000
Possibly too few bands at point 327 0.00000 -0.50000 -1.00000
Possibly too few bands at point 328 0.50000 -0.50000 -0.50000
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.5000000 0.0000000 0.5000000 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, C_2v (mm2) point group:
Atomic displacements:
There are 3 irreducible representations
Representation 1 1 modes -A_1 D_1 S_1 Done
Representation 2 1 modes -B_1 D_3 S_3 Done
Representation 3 1 modes -B_2 D_4 S_4 Done
PHONON : 0.88s CPU 0.92s WALL
Number of q in the star = 12
List of q in the star:
1 0.500000000 0.000000000 0.500000000
2 -0.500000000 0.000000000 0.500000000
3 -0.500000000 0.000000000 -0.500000000
4 0.500000000 0.000000000 -0.500000000
5 0.000000000 0.500000000 -0.500000000
6 -0.500000000 0.500000000 0.000000000
7 0.000000000 0.500000000 0.500000000
8 0.000000000 -0.500000000 -0.500000000
9 0.500000000 0.500000000 0.000000000
10 0.500000000 -0.500000000 0.000000000
11 -0.500000000 -0.500000000 0.000000000
12 0.000000000 -0.500000000 0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.500000000 )
**************************************************************************
freq ( 1) = 4.864101 [THz] = 162.248928 [cm-1]
freq ( 2) = 6.528772 [THz] = 217.776403 [cm-1]
freq ( 3) = 8.467327 [THz] = 282.439631 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 162.2 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 217.8 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 282.4 [cm-1] --> A_1 D_1 S_1
Calculation of q = 0.0000000 -1.0000000 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 30 434 434 165
Max 61 61 31 435 435 166
Sum 121 121 61 869 869 331
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.22MB
Estimated total allocated dynamical RAM > 0.43MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 0.00000 -1.00000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 -0.12500 -0.87500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 -0.25000 -0.75000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 -0.37500 -0.62500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.50000 -1.50000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.00000 -0.75000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 -0.12500 -0.62500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 -0.25000 -0.50000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 0.62500 -1.37500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.50000 -1.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.37500 -1.12500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.25000 -1.00000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.00000 -0.50000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 0.75000 -1.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 0.62500 -1.12500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.50000 -1.00000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.00000 -0.25000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 0.87500 -1.12500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 0.75000 -1.00000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.00000 -2.00000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 -0.25000 -0.50000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 0.62500 -1.37500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.50000 -1.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 0.75000 -1.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 0.62500 -1.12500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.50000 -1.00000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 -0.25000 -2.00000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -0.50000 -2.00000 0.00000
Possibly too few bands at point 59 0.25000 0.00000 0.00000
Possibly too few bands at point 60 0.25000 -1.00000 0.00000
Possibly too few bands at point 61 0.37500 -0.12500 -0.12500
Possibly too few bands at point 62 0.37500 -1.12500 -0.12500
Possibly too few bands at point 63 0.50000 -0.25000 -0.25000
Possibly too few bands at point 64 0.50000 -1.25000 -0.25000
Possibly too few bands at point 65 -0.37500 0.62500 0.62500
Possibly too few bands at point 66 -0.37500 -0.37500 0.62500
Possibly too few bands at point 67 -0.25000 0.50000 0.50000
Possibly too few bands at point 68 -0.25000 -0.50000 0.50000
Possibly too few bands at point 69 -0.12500 0.37500 0.37500
Possibly too few bands at point 70 -0.12500 -0.62500 0.37500
Possibly too few bands at point 71 0.00000 0.25000 0.25000
Possibly too few bands at point 72 0.00000 -0.75000 0.25000
Possibly too few bands at point 73 0.50000 0.00000 0.00000
Possibly too few bands at point 74 0.50000 -1.00000 0.00000
Possibly too few bands at point 75 0.62500 -0.12500 -0.12500
Possibly too few bands at point 76 0.62500 -1.12500 -0.12500
Possibly too few bands at point 77 -0.25000 0.75000 0.75000
Possibly too few bands at point 78 -0.25000 -0.25000 0.75000
Possibly too few bands at point 79 -0.12500 0.62500 0.62500
Possibly too few bands at point 80 -0.12500 -0.37500 0.62500
Possibly too few bands at point 81 0.00000 0.50000 0.50000
Possibly too few bands at point 82 0.00000 -0.50000 0.50000
Possibly too few bands at point 83 0.75000 0.00000 0.00000
Possibly too few bands at point 84 0.75000 -1.00000 0.00000
Possibly too few bands at point 85 -0.12500 0.87500 0.87500
Possibly too few bands at point 86 -0.12500 -0.12500 0.87500
Possibly too few bands at point 87 0.00000 0.75000 0.75000
Possibly too few bands at point 88 0.00000 -0.25000 0.75000
Possibly too few bands at point 89 -1.00000 0.00000 0.00000
Possibly too few bands at point 90 -1.00000 -1.00000 0.00000
Possibly too few bands at point 91 0.50000 0.00000 -0.25000
Possibly too few bands at point 92 0.50000 -1.00000 -0.25000
Possibly too few bands at point 93 0.00000 -0.25000 0.50000
Possibly too few bands at point 94 0.00000 -1.25000 0.50000
Possibly too few bands at point 95 -0.37500 0.87500 0.62500
Possibly too few bands at point 96 -0.37500 -0.12500 0.62500
Possibly too few bands at point 97 -0.87500 0.62500 -0.37500
Possibly too few bands at point 98 -0.87500 -0.37500 -0.37500
Possibly too few bands at point 99 -0.75000 0.50000 -0.25000
Possibly too few bands at point 100 -0.75000 -0.50000 -0.25000
Possibly too few bands at point 101 -0.25000 1.00000 0.75000
Possibly too few bands at point 102 -0.25000 0.00000 0.75000
Possibly too few bands at point 103 -1.00000 0.75000 -0.25000
Possibly too few bands at point 104 -1.00000 -0.25000 -0.25000
Possibly too few bands at point 105 -0.12500 0.87500 0.62500
Possibly too few bands at point 106 -0.12500 -0.12500 0.62500
Possibly too few bands at point 107 -0.87500 0.62500 -0.12500
Possibly too few bands at point 108 -0.87500 -0.37500 -0.12500
Possibly too few bands at point 109 0.00000 0.75000 0.50000
Possibly too few bands at point 110 0.00000 -0.25000 0.50000
Possibly too few bands at point 111 -0.75000 0.50000 0.00000
Possibly too few bands at point 112 -0.75000 -0.50000 0.00000
Possibly too few bands at point 113 -1.00000 0.00000 -0.25000
Possibly too few bands at point 114 -1.00000 -1.00000 -0.25000
Possibly too few bands at point 115 0.00000 -0.25000 -1.00000
Possibly too few bands at point 116 0.00000 -1.25000 -1.00000
Possibly too few bands at point 117 0.00000 -0.50000 -1.00000
Possibly too few bands at point 118 0.00000 -1.50000 -1.00000
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, D_4h(4/mmm) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_2u X_4' M_4' Done
Representation 2 2 modes -E_u X_5' M_5' Done
PHONON : 0.89s CPU 0.93s WALL
Number of q in the star = 3
List of q in the star:
1 0.000000000 -1.000000000 0.000000000
2 -1.000000000 0.000000000 0.000000000
3 0.000000000 0.000000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.062713 [THz] = 202.230347 [cm-1]
freq ( 2) = 6.062713 [THz] = 202.230347 [cm-1]
freq ( 3) = 9.881047 [THz] = 329.596244 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 202.2 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 329.6 [cm-1] --> A_2u X_4' M_4'
Calculation of q = -0.5000000 -1.0000000 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 30 434 434 165
Max 61 61 31 435 435 166
Sum 121 121 61 869 869 331
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.22MB
Estimated total allocated dynamical RAM > 0.43MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/al.save/charge-density.dat
Starting wfc are 4 atomic + 2 random wfc
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 -0.50000 -1.00000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 -0.62500 -0.87500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 -0.75000 -0.75000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 -0.87500 -0.62500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.00000 -1.50000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 -0.50000 -0.75000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 -0.62500 -0.62500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 -0.75000 -0.50000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 0.12500 -1.37500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.00000 -1.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 -0.12500 -1.12500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 -0.25000 -1.00000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 -0.50000 -0.50000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 -0.62500 -0.37500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 0.25000 -1.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 0.12500 -1.12500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.00000 -1.00000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 -0.50000 -0.25000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 0.37500 -1.12500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 0.25000 -1.00000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 -0.50000 -2.00000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 -0.75000 -0.50000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 0.12500 -1.37500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.00000 -1.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 0.25000 -1.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 0.12500 -1.12500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.00000 -1.00000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 -0.75000 -2.00000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -1.00000 -2.00000 0.00000
Possibly too few bands at point 59 0.25000 0.00000 0.00000
Possibly too few bands at point 60 -0.25000 -1.00000 0.00000
Possibly too few bands at point 61 0.12500 -0.37500 0.12500
Possibly too few bands at point 62 -0.37500 -1.37500 0.12500
Possibly too few bands at point 63 0.37500 -0.12500 -0.12500
Possibly too few bands at point 64 -0.12500 -1.12500 -0.12500
Possibly too few bands at point 65 0.25000 -0.50000 0.25000
Possibly too few bands at point 66 -0.25000 -1.50000 0.25000
Possibly too few bands at point 67 0.50000 -0.25000 -0.25000
Possibly too few bands at point 68 0.00000 -1.25000 -0.25000
Possibly too few bands at point 69 -0.62500 0.37500 -0.62500
Possibly too few bands at point 70 -1.12500 -0.62500 -0.62500
Possibly too few bands at point 71 -0.37500 0.62500 0.62500
Possibly too few bands at point 72 -0.87500 -0.37500 0.62500
Possibly too few bands at point 73 -0.50000 0.25000 -0.50000
Possibly too few bands at point 74 -1.00000 -0.75000 -0.50000
Possibly too few bands at point 75 -0.25000 0.50000 0.50000
Possibly too few bands at point 76 -0.75000 -0.50000 0.50000
Possibly too few bands at point 77 -0.37500 0.12500 -0.37500
Possibly too few bands at point 78 -0.87500 -0.87500 -0.37500
Possibly too few bands at point 79 -0.12500 0.37500 0.37500
Possibly too few bands at point 80 -0.62500 -0.62500 0.37500
Possibly too few bands at point 81 -0.25000 0.00000 -0.25000
Possibly too few bands at point 82 -0.75000 -1.00000 -0.25000
Possibly too few bands at point 83 0.00000 0.25000 0.25000
Possibly too few bands at point 84 -0.50000 -0.75000 0.25000
Possibly too few bands at point 85 0.50000 0.00000 0.00000
Possibly too few bands at point 86 0.00000 -1.00000 0.00000
Possibly too few bands at point 87 0.12500 -0.62500 0.12500
Possibly too few bands at point 88 -0.37500 -1.62500 0.12500
Possibly too few bands at point 89 0.62500 -0.12500 -0.12500
Possibly too few bands at point 90 0.12500 -1.12500 -0.12500
Possibly too few bands at point 91 -0.75000 0.25000 -0.75000
Possibly too few bands at point 92 -1.25000 -0.75000 -0.75000
Possibly too few bands at point 93 -0.25000 0.75000 0.75000
Possibly too few bands at point 94 -0.75000 -0.25000 0.75000
Possibly too few bands at point 95 -0.62500 0.12500 -0.62500
Possibly too few bands at point 96 -1.12500 -0.87500 -0.62500
Possibly too few bands at point 97 -0.12500 0.62500 0.62500
Possibly too few bands at point 98 -0.62500 -0.37500 0.62500
Possibly too few bands at point 99 -0.50000 0.00000 -0.50000
Possibly too few bands at point 100 -1.00000 -1.00000 -0.50000
Possibly too few bands at point 101 0.00000 0.50000 0.50000
Possibly too few bands at point 102 -0.50000 -0.50000 0.50000
Possibly too few bands at point 103 0.75000 0.00000 0.00000
Possibly too few bands at point 104 0.25000 -1.00000 0.00000
Possibly too few bands at point 105 -0.87500 0.12500 -0.87500
Possibly too few bands at point 106 -1.37500 -0.87500 -0.87500
Possibly too few bands at point 107 -0.12500 0.87500 0.87500
Possibly too few bands at point 108 -0.62500 -0.12500 0.87500
Possibly too few bands at point 109 -0.75000 0.00000 -0.75000
Possibly too few bands at point 110 -1.25000 -1.00000 -0.75000
Possibly too few bands at point 111 0.00000 0.75000 0.75000
Possibly too few bands at point 112 -0.50000 -0.25000 0.75000
Possibly too few bands at point 113 -1.00000 0.00000 0.00000
Possibly too few bands at point 114 -1.50000 -1.00000 0.00000
Possibly too few bands at point 115 0.25000 -0.50000 0.00000
Possibly too few bands at point 116 -0.25000 -1.50000 0.00000
Possibly too few bands at point 117 0.00000 0.50000 -0.25000
Possibly too few bands at point 118 -0.50000 -0.50000 -0.25000
Possibly too few bands at point 119 0.50000 0.00000 -0.25000
Possibly too few bands at point 120 0.00000 -1.00000 -0.25000
Possibly too few bands at point 121 -0.50000 0.00000 0.25000
Possibly too few bands at point 122 -1.00000 -1.00000 0.25000
Possibly too few bands at point 123 -0.62500 0.37500 -0.87500
Possibly too few bands at point 124 -1.12500 -0.62500 -0.87500
Possibly too few bands at point 125 0.87500 -0.37500 0.62500
Possibly too few bands at point 126 0.37500 -1.37500 0.62500
Possibly too few bands at point 127 -0.87500 0.37500 0.62500
Possibly too few bands at point 128 -1.37500 -0.62500 0.62500
Possibly too few bands at point 129 -0.37500 0.87500 0.62500
Possibly too few bands at point 130 -0.87500 -0.12500 0.62500
Possibly too few bands at point 131 0.37500 0.87500 -0.62500
Possibly too few bands at point 132 -0.12500 -0.12500 -0.62500
Possibly too few bands at point 133 -0.50000 0.25000 -0.75000
Possibly too few bands at point 134 -1.00000 -0.75000 -0.75000
Possibly too few bands at point 135 0.75000 -0.25000 0.50000
Possibly too few bands at point 136 0.25000 -1.25000 0.50000
Possibly too few bands at point 137 -0.75000 0.25000 0.50000
Possibly too few bands at point 138 -1.25000 -0.75000 0.50000
Possibly too few bands at point 139 -0.75000 0.25000 -1.00000
Possibly too few bands at point 140 -1.25000 -0.75000 -1.00000
Possibly too few bands at point 141 1.00000 -0.25000 0.75000
Possibly too few bands at point 142 0.50000 -1.25000 0.75000
Possibly too few bands at point 143 -0.25000 1.00000 0.75000
Possibly too few bands at point 144 -0.75000 0.00000 0.75000
Possibly too few bands at point 145 0.25000 1.00000 -0.75000
Possibly too few bands at point 146 -0.25000 0.00000 -0.75000
Possibly too few bands at point 147 -0.62500 0.12500 -0.87500
Possibly too few bands at point 148 -1.12500 -0.87500 -0.87500
Possibly too few bands at point 149 0.87500 -0.12500 0.62500
Possibly too few bands at point 150 0.37500 -1.12500 0.62500
Possibly too few bands at point 151 -0.87500 0.12500 0.62500
Possibly too few bands at point 152 -1.37500 -0.87500 0.62500
Possibly too few bands at point 153 -0.12500 0.87500 0.62500
Possibly too few bands at point 154 -0.62500 -0.12500 0.62500
Possibly too few bands at point 155 0.12500 0.87500 -0.62500
Possibly too few bands at point 156 -0.37500 -0.12500 -0.62500
Possibly too few bands at point 157 -0.50000 0.00000 -0.75000
Possibly too few bands at point 158 -1.00000 -1.00000 -0.75000
Possibly too few bands at point 159 0.75000 0.00000 0.50000
Possibly too few bands at point 160 0.25000 -1.00000 0.50000
Possibly too few bands at point 161 -0.75000 0.00000 0.50000
Possibly too few bands at point 162 -1.25000 -1.00000 0.50000
Possibly too few bands at point 163 0.00000 0.75000 0.50000
Possibly too few bands at point 164 -0.50000 -0.25000 0.50000
Possibly too few bands at point 165 0.25000 1.00000 0.00000
Possibly too few bands at point 166 -0.25000 0.00000 0.00000
Possibly too few bands at point 167 0.00000 -1.00000 -0.25000
Possibly too few bands at point 168 -0.50000 -2.00000 -0.25000
Possibly too few bands at point 169 -1.00000 0.00000 -0.25000
Possibly too few bands at point 170 -1.50000 -1.00000 -0.25000
Possibly too few bands at point 171 0.50000 1.00000 0.00000
Possibly too few bands at point 172 0.00000 0.00000 0.00000
Possibly too few bands at point 173 0.00000 -1.00000 -0.50000
Possibly too few bands at point 174 -0.50000 -2.00000 -0.50000
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-10
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( -0.5000000 -1.0000000 0.0000000 )
8 Sym.Ops. (no q -> -q+G )
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, D_2d (-42m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -B_2 X_3 W_2 Done
Representation 2 2 modes -E X_5 W_3 Done
PHONON : 0.90s CPU 0.94s WALL
Number of q in the star = 6
List of q in the star:
1 -0.500000000 -1.000000000 0.000000000
2 0.500000000 1.000000000 0.000000000
3 0.000000000 -1.000000000 -0.500000000
4 0.000000000 1.000000000 0.500000000
5 0.000000000 -0.500000000 -1.000000000
6 0.000000000 0.500000000 1.000000000
Diagonalizing the dynamical matrix
q = ( -0.500000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.453898 [THz] = 215.278859 [cm-1]
freq ( 2) = 7.605748 [THz] = 253.700434 [cm-1]
freq ( 3) = 7.605748 [THz] = 253.700434 [cm-1]
**************************************************************************
Mode symmetry, D_2d (-42m) point group:
freq ( 1 - 1) = 215.3 [cm-1] --> B_2 X_3 W_2
freq ( 2 - 3) = 253.7 [cm-1] --> E X_5 W_3
init_run : 0.04s CPU 0.04s WALL ( 7 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
potinit : 0.01s CPU 0.00s WALL ( 7 calls)
Called by electrons:
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
Called by sum_band:
Called by *egterg:
Called by h_psi:
General routines
fft : 0.00s CPU 0.00s WALL ( 24 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.00s WALL ( 24 calls)
PHONON : 0.90s CPU 0.94s WALL
INITIALIZATION:
phq_setup : 0.02s CPU 0.03s WALL ( 8 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 8 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 8 calls)
DYNAMICAL MATRIX:
phqscf : 0.00s CPU 0.00s WALL ( 8 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 8 calls)
phqscf : 0.00s CPU 0.00s WALL ( 8 calls)
phqscf : 0.00s CPU 0.00s WALL ( 8 calls)
General routines
fft : 0.00s CPU 0.00s WALL ( 24 calls)
PHONON : 0.90s CPU 0.94s WALL
This run was terminated on: 14:36:30 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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