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

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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:36:58
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 30 434 434 165
Max 61 61 31 435 435 166
Sum 121 121 61 869 869 331
17 / 17 q-points for this run, from 1 to 17:
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.250000000 0.000000000 0.000000000
3 0.500000000 0.000000000 0.000000000
4 0.750000000 0.000000000 0.000000000
5 1.000000000 0.000000000 0.000000000
6 1.000000000 0.250000000 0.000000000
7 1.000000000 0.500000000 0.000000000
8 1.000000000 0.750000000 0.000000000
9 1.000000000 1.000000000 0.000000000
10 0.750000000 0.750000000 0.000000000
11 0.500000000 0.500000000 0.000000000
12 0.250000000 0.250000000 0.000000000
13 0.000000000 0.000000000 0.000000000
14 0.125000000 0.125000000 0.125000000
15 0.250000000 0.250000000 0.250000000
16 0.375000000 0.375000000 0.375000000
17 0.500000000 0.500000000 0.500000000
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= 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, 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 : 0.55s CPU 0.58s 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 0.0000000 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 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 0.25000 0.00000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.12500 0.12500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.00000 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 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.75000 -0.50000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.25000 0.25000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.12500 0.37500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.00000 0.50000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 0.87500 -0.37500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.75000 -0.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.62500 -0.12500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.50000 0.00000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.25000 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 0.62500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.00000 -0.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 0.87500 -0.12500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.75000 0.00000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.25000 0.75000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.12500 -0.12500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.00000 0.00000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.25000 -1.00000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.00000 0.50000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 0.87500 -0.37500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.75000 -0.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.00000 -0.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 0.87500 -0.12500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.75000 0.00000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.00000 -1.00000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -0.25000 -1.00000 0.00000
Possibly too few bands at point 59 0.12500 -0.12500 -0.12500
Possibly too few bands at point 60 0.37500 -0.12500 -0.12500
Possibly too few bands at point 61 0.25000 -0.25000 -0.25000
Possibly too few bands at point 62 0.50000 -0.25000 -0.25000
Possibly too few bands at point 63 0.37500 -0.37500 -0.37500
Possibly too few bands at point 64 0.62500 -0.37500 -0.37500
Possibly too few bands at point 65 0.25000 0.00000 0.00000
Possibly too few bands at point 66 0.50000 0.00000 0.00000
Possibly too few bands at point 67 -0.25000 0.00000 0.00000
Possibly too few bands at point 68 0.00000 0.00000 0.00000
Possibly too few bands at point 69 0.37500 -0.12500 -0.12500
Possibly too few bands at point 70 0.62500 -0.12500 -0.12500
Possibly too few bands at point 71 0.12500 0.37500 -0.12500
Possibly too few bands at point 72 0.37500 0.37500 -0.12500
Possibly too few bands at point 73 -0.37500 0.12500 0.12500
Possibly too few bands at point 74 -0.12500 0.12500 0.12500
Possibly too few bands at point 75 0.50000 -0.25000 -0.25000
Possibly too few bands at point 76 0.75000 -0.25000 -0.25000
Possibly too few bands at point 77 0.25000 0.50000 -0.25000
Possibly too few bands at point 78 0.50000 0.50000 -0.25000
Possibly too few bands at point 79 -0.50000 0.25000 0.25000
Possibly too few bands at point 80 -0.25000 0.25000 0.25000
Possibly too few bands at point 81 -0.37500 0.62500 0.62500
Possibly too few bands at point 82 -0.12500 0.62500 0.62500
Possibly too few bands at point 83 -0.62500 -0.37500 0.62500
Possibly too few bands at point 84 -0.37500 -0.37500 0.62500
Possibly too few bands at point 85 0.37500 -0.62500 -0.62500
Possibly too few bands at point 86 0.62500 -0.62500 -0.62500
Possibly too few bands at point 87 -0.25000 0.50000 0.50000
Possibly too few bands at point 88 0.00000 0.50000 0.50000
Possibly too few bands at point 89 -0.50000 -0.25000 0.50000
Possibly too few bands at point 90 -0.25000 -0.25000 0.50000
Possibly too few bands at point 91 0.25000 -0.50000 -0.50000
Possibly too few bands at point 92 0.50000 -0.50000 -0.50000
Possibly too few bands at point 93 -0.12500 0.37500 0.37500
Possibly too few bands at point 94 0.12500 0.37500 0.37500
Possibly too few bands at point 95 -0.37500 -0.12500 0.37500
Possibly too few bands at point 96 -0.12500 -0.12500 0.37500
Possibly too few bands at point 97 0.12500 -0.37500 -0.37500
Possibly too few bands at point 98 0.37500 -0.37500 -0.37500
Possibly too few bands at point 99 0.00000 0.25000 0.25000
Possibly too few bands at point 100 0.25000 0.25000 0.25000
Possibly too few bands at point 101 -0.25000 0.00000 0.25000
Possibly too few bands at point 102 0.00000 0.00000 0.25000
Possibly too few bands at point 103 0.50000 0.00000 0.00000
Possibly too few bands at point 104 0.75000 0.00000 0.00000
Possibly too few bands at point 105 -0.50000 0.00000 0.00000
Possibly too few bands at point 106 -0.25000 0.00000 0.00000
Possibly too few bands at point 107 0.62500 -0.12500 -0.12500
Possibly too few bands at point 108 0.87500 -0.12500 -0.12500
Possibly too few bands at point 109 0.12500 0.62500 -0.12500
Possibly too few bands at point 110 0.37500 0.62500 -0.12500
Possibly too few bands at point 111 -0.62500 0.12500 0.12500
Possibly too few bands at point 112 -0.37500 0.12500 0.12500
Possibly too few bands at point 113 -0.25000 0.75000 0.75000
Possibly too few bands at point 114 0.00000 0.75000 0.75000
Possibly too few bands at point 115 -0.75000 -0.25000 0.75000
Possibly too few bands at point 116 -0.50000 -0.25000 0.75000
Possibly too few bands at point 117 0.25000 -0.75000 -0.75000
Possibly too few bands at point 118 0.50000 -0.75000 -0.75000
Possibly too few bands at point 119 -0.12500 0.62500 0.62500
Possibly too few bands at point 120 0.12500 0.62500 0.62500
Possibly too few bands at point 121 -0.62500 -0.12500 0.62500
Possibly too few bands at point 122 -0.37500 -0.12500 0.62500
Possibly too few bands at point 123 0.12500 -0.62500 -0.62500
Possibly too few bands at point 124 0.37500 -0.62500 -0.62500
Possibly too few bands at point 125 0.00000 0.50000 0.50000
Possibly too few bands at point 126 0.25000 0.50000 0.50000
Possibly too few bands at point 127 -0.50000 0.00000 0.50000
Possibly too few bands at point 128 -0.25000 0.00000 0.50000
Possibly too few bands at point 129 0.75000 0.00000 0.00000
Possibly too few bands at point 130 1.00000 0.00000 0.00000
Possibly too few bands at point 131 -0.75000 0.00000 0.00000
Possibly too few bands at point 132 -0.50000 0.00000 0.00000
Possibly too few bands at point 133 -0.12500 0.87500 0.87500
Possibly too few bands at point 134 0.12500 0.87500 0.87500
Possibly too few bands at point 135 -0.87500 -0.12500 0.87500
Possibly too few bands at point 136 -0.62500 -0.12500 0.87500
Possibly too few bands at point 137 0.12500 -0.87500 -0.87500
Possibly too few bands at point 138 0.37500 -0.87500 -0.87500
Possibly too few bands at point 139 0.00000 0.75000 0.75000
Possibly too few bands at point 140 0.25000 0.75000 0.75000
Possibly too few bands at point 141 -0.75000 0.00000 0.75000
Possibly too few bands at point 142 -0.50000 0.00000 0.75000
Possibly too few bands at point 143 -1.00000 0.00000 0.00000
Possibly too few bands at point 144 -0.75000 0.00000 0.00000
Possibly too few bands at point 145 0.50000 -0.25000 0.00000
Possibly too few bands at point 146 0.75000 -0.25000 0.00000
Possibly too few bands at point 147 0.25000 0.50000 0.00000
Possibly too few bands at point 148 0.50000 0.50000 0.00000
Possibly too few bands at point 149 -0.50000 0.25000 0.00000
Possibly too few bands at point 150 -0.25000 0.25000 0.00000
Possibly too few bands at point 151 0.00000 -0.50000 0.25000
Possibly too few bands at point 152 0.25000 -0.50000 0.25000
Possibly too few bands at point 153 -0.37500 0.62500 0.87500
Possibly too few bands at point 154 -0.12500 0.62500 0.87500
Possibly too few bands at point 155 -0.62500 -0.37500 0.87500
Possibly too few bands at point 156 -0.37500 -0.37500 0.87500
Possibly too few bands at point 157 0.37500 -0.62500 -0.87500
Possibly too few bands at point 158 0.62500 -0.62500 -0.87500
Possibly too few bands at point 159 -0.87500 0.37500 -0.62500
Possibly too few bands at point 160 -0.62500 0.37500 -0.62500
Possibly too few bands at point 161 0.87500 -0.62500 0.37500
Possibly too few bands at point 162 1.12500 -0.62500 0.37500
Possibly too few bands at point 163 -0.25000 0.50000 0.75000
Possibly too few bands at point 164 0.00000 0.50000 0.75000
Possibly too few bands at point 165 0.25000 -0.50000 -0.75000
Possibly too few bands at point 166 0.50000 -0.50000 -0.75000
Possibly too few bands at point 167 -0.25000 0.75000 1.00000
Possibly too few bands at point 168 0.00000 0.75000 1.00000
Possibly too few bands at point 169 -0.75000 -0.25000 1.00000
Possibly too few bands at point 170 -0.50000 -0.25000 1.00000
Possibly too few bands at point 171 0.25000 -0.75000 -1.00000
Possibly too few bands at point 172 0.50000 -0.75000 -1.00000
Possibly too few bands at point 173 -1.00000 0.25000 -0.75000
Possibly too few bands at point 174 -0.75000 0.25000 -0.75000
Possibly too few bands at point 175 -0.12500 0.62500 0.87500
Possibly too few bands at point 176 0.12500 0.62500 0.87500
Possibly too few bands at point 177 -0.62500 -0.12500 0.87500
Possibly too few bands at point 178 -0.37500 -0.12500 0.87500
Possibly too few bands at point 179 0.12500 -0.62500 -0.87500
Possibly too few bands at point 180 0.37500 -0.62500 -0.87500
Possibly too few bands at point 181 -0.87500 0.12500 -0.62500
Possibly too few bands at point 182 -0.62500 0.12500 -0.62500
Possibly too few bands at point 183 0.87500 -0.62500 0.12500
Possibly too few bands at point 184 1.12500 -0.62500 0.12500
Possibly too few bands at point 185 0.00000 0.50000 0.75000
Possibly too few bands at point 186 0.25000 0.50000 0.75000
Possibly too few bands at point 187 -0.50000 0.00000 0.75000
Possibly too few bands at point 188 -0.25000 0.00000 0.75000
Possibly too few bands at point 189 -0.75000 0.00000 -0.50000
Possibly too few bands at point 190 -0.50000 0.00000 -0.50000
Possibly too few bands at point 191 0.75000 -0.50000 0.00000
Possibly too few bands at point 192 1.00000 -0.50000 0.00000
Possibly too few bands at point 193 -1.00000 -0.25000 0.00000
Possibly too few bands at point 194 -0.75000 -0.25000 0.00000
Possibly too few bands at point 195 0.25000 -1.00000 0.00000
Possibly too few bands at point 196 0.50000 -1.00000 0.00000
Possibly too few bands at point 197 0.00000 1.00000 0.25000
Possibly too few bands at point 198 0.25000 1.00000 0.25000
Possibly too few bands at point 199 -1.00000 -0.50000 0.00000
Possibly too few bands at point 200 -0.75000 -0.50000 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 0.0000000 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= 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 : 0.56s CPU 0.59s WALL
Number of q in the star = 6
List of q in the star:
1 0.250000000 0.000000000 0.000000000
2 0.000000000 0.250000000 0.000000000
3 -0.250000000 0.000000000 0.000000000
4 0.000000000 -0.250000000 0.000000000
5 0.000000000 0.000000000 -0.250000000
6 0.000000000 0.000000000 0.250000000
Diagonalizing the dynamical matrix
q = ( 0.250000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 2.295395 [THz] = 76.566129 [cm-1]
freq ( 2) = 2.295395 [THz] = 76.566129 [cm-1]
freq ( 3) = 4.004705 [THz] = 133.582571 [cm-1]
**************************************************************************
Mode symmetry, C_4v (4mm) point group:
freq ( 1 - 2) = 76.6 [cm-1] --> E G_5 D_5
freq ( 3 - 3) = 133.6 [cm-1] --> A_1 G_1 D_1
Calculation of q = 0.5000000 0.0000000 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 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 0.50000 0.00000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.37500 0.12500 -0.12500
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 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.00000 -0.50000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.50000 0.25000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.37500 0.37500 -0.12500
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 1.12500 -0.37500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.00000 -0.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.87500 -0.12500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.75000 0.00000 0.25000
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 0.37500 0.62500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.25000 -0.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.12500 -0.12500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.00000 0.00000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.50000 0.75000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.37500 -0.12500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.25000 0.00000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.50000 -1.00000 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 1.12500 -0.37500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.00000 -0.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.25000 -0.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.12500 -0.12500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.00000 0.00000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.25000 -1.00000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.00000 -1.00000 0.00000
Possibly too few bands at point 59 0.12500 -0.12500 -0.12500
Possibly too few bands at point 60 0.62500 -0.12500 -0.12500
Possibly too few bands at point 61 0.25000 -0.25000 -0.25000
Possibly too few bands at point 62 0.75000 -0.25000 -0.25000
Possibly too few bands at point 63 0.37500 -0.37500 -0.37500
Possibly too few bands at point 64 0.87500 -0.37500 -0.37500
Possibly too few bands at point 65 0.25000 0.00000 0.00000
Possibly too few bands at point 66 0.75000 0.00000 0.00000
Possibly too few bands at point 67 -0.25000 0.00000 0.00000
Possibly too few bands at point 68 0.25000 0.00000 0.00000
Possibly too few bands at point 69 0.37500 -0.12500 -0.12500
Possibly too few bands at point 70 0.87500 -0.12500 -0.12500
Possibly too few bands at point 71 0.12500 0.37500 -0.12500
Possibly too few bands at point 72 0.62500 0.37500 -0.12500
Possibly too few bands at point 73 -0.37500 0.12500 0.12500
Possibly too few bands at point 74 0.12500 0.12500 0.12500
Possibly too few bands at point 75 0.50000 -0.25000 -0.25000
Possibly too few bands at point 76 1.00000 -0.25000 -0.25000
Possibly too few bands at point 77 0.25000 0.50000 -0.25000
Possibly too few bands at point 78 0.75000 0.50000 -0.25000
Possibly too few bands at point 79 -0.50000 0.25000 0.25000
Possibly too few bands at point 80 0.00000 0.25000 0.25000
Possibly too few bands at point 81 -0.37500 0.62500 0.62500
Possibly too few bands at point 82 0.12500 0.62500 0.62500
Possibly too few bands at point 83 -0.62500 -0.37500 0.62500
Possibly too few bands at point 84 -0.12500 -0.37500 0.62500
Possibly too few bands at point 85 0.37500 -0.62500 -0.62500
Possibly too few bands at point 86 0.87500 -0.62500 -0.62500
Possibly too few bands at point 87 -0.25000 0.50000 0.50000
Possibly too few bands at point 88 0.25000 0.50000 0.50000
Possibly too few bands at point 89 -0.50000 -0.25000 0.50000
Possibly too few bands at point 90 0.00000 -0.25000 0.50000
Possibly too few bands at point 91 0.25000 -0.50000 -0.50000
Possibly too few bands at point 92 0.75000 -0.50000 -0.50000
Possibly too few bands at point 93 -0.12500 0.37500 0.37500
Possibly too few bands at point 94 0.37500 0.37500 0.37500
Possibly too few bands at point 95 -0.37500 -0.12500 0.37500
Possibly too few bands at point 96 0.12500 -0.12500 0.37500
Possibly too few bands at point 97 0.12500 -0.37500 -0.37500
Possibly too few bands at point 98 0.62500 -0.37500 -0.37500
Possibly too few bands at point 99 0.00000 0.25000 0.25000
Possibly too few bands at point 100 0.50000 0.25000 0.25000
Possibly too few bands at point 101 -0.25000 0.00000 0.25000
Possibly too few bands at point 102 0.25000 0.00000 0.25000
Possibly too few bands at point 103 0.50000 0.00000 0.00000
Possibly too few bands at point 104 1.00000 0.00000 0.00000
Possibly too few bands at point 105 -0.50000 0.00000 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 1.12500 -0.12500 -0.12500
Possibly too few bands at point 109 0.12500 0.62500 -0.12500
Possibly too few bands at point 110 0.62500 0.62500 -0.12500
Possibly too few bands at point 111 -0.62500 0.12500 0.12500
Possibly too few bands at point 112 -0.12500 0.12500 0.12500
Possibly too few bands at point 113 -0.25000 0.75000 0.75000
Possibly too few bands at point 114 0.25000 0.75000 0.75000
Possibly too few bands at point 115 -0.75000 -0.25000 0.75000
Possibly too few bands at point 116 -0.25000 -0.25000 0.75000
Possibly too few bands at point 117 0.25000 -0.75000 -0.75000
Possibly too few bands at point 118 0.75000 -0.75000 -0.75000
Possibly too few bands at point 119 -0.12500 0.62500 0.62500
Possibly too few bands at point 120 0.37500 0.62500 0.62500
Possibly too few bands at point 121 -0.62500 -0.12500 0.62500
Possibly too few bands at point 122 -0.12500 -0.12500 0.62500
Possibly too few bands at point 123 0.12500 -0.62500 -0.62500
Possibly too few bands at point 124 0.62500 -0.62500 -0.62500
Possibly too few bands at point 125 0.00000 0.50000 0.50000
Possibly too few bands at point 126 0.50000 0.50000 0.50000
Possibly too few bands at point 127 -0.50000 0.00000 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 1.25000 0.00000 0.00000
Possibly too few bands at point 131 -0.75000 0.00000 0.00000
Possibly too few bands at point 132 -0.25000 0.00000 0.00000
Possibly too few bands at point 133 -0.12500 0.87500 0.87500
Possibly too few bands at point 134 0.37500 0.87500 0.87500
Possibly too few bands at point 135 -0.87500 -0.12500 0.87500
Possibly too few bands at point 136 -0.37500 -0.12500 0.87500
Possibly too few bands at point 137 0.12500 -0.87500 -0.87500
Possibly too few bands at point 138 0.62500 -0.87500 -0.87500
Possibly too few bands at point 139 0.00000 0.75000 0.75000
Possibly too few bands at point 140 0.50000 0.75000 0.75000
Possibly too few bands at point 141 -0.75000 0.00000 0.75000
Possibly too few bands at point 142 -0.25000 0.00000 0.75000
Possibly too few bands at point 143 -1.00000 0.00000 0.00000
Possibly too few bands at point 144 -0.50000 0.00000 0.00000
Possibly too few bands at point 145 0.50000 -0.25000 0.00000
Possibly too few bands at point 146 1.00000 -0.25000 0.00000
Possibly too few bands at point 147 0.25000 0.50000 0.00000
Possibly too few bands at point 148 0.75000 0.50000 0.00000
Possibly too few bands at point 149 -0.50000 0.25000 0.00000
Possibly too few bands at point 150 0.00000 0.25000 0.00000
Possibly too few bands at point 151 0.00000 -0.50000 0.25000
Possibly too few bands at point 152 0.50000 -0.50000 0.25000
Possibly too few bands at point 153 -0.37500 0.62500 0.87500
Possibly too few bands at point 154 0.12500 0.62500 0.87500
Possibly too few bands at point 155 -0.62500 -0.37500 0.87500
Possibly too few bands at point 156 -0.12500 -0.37500 0.87500
Possibly too few bands at point 157 0.37500 -0.62500 -0.87500
Possibly too few bands at point 158 0.87500 -0.62500 -0.87500
Possibly too few bands at point 159 -0.87500 0.37500 -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 1.37500 -0.62500 0.37500
Possibly too few bands at point 163 -0.25000 0.50000 0.75000
Possibly too few bands at point 164 0.25000 0.50000 0.75000
Possibly too few bands at point 165 0.25000 -0.50000 -0.75000
Possibly too few bands at point 166 0.75000 -0.50000 -0.75000
Possibly too few bands at point 167 -0.25000 0.75000 1.00000
Possibly too few bands at point 168 0.25000 0.75000 1.00000
Possibly too few bands at point 169 -0.75000 -0.25000 1.00000
Possibly too few bands at point 170 -0.25000 -0.25000 1.00000
Possibly too few bands at point 171 0.25000 -0.75000 -1.00000
Possibly too few bands at point 172 0.75000 -0.75000 -1.00000
Possibly too few bands at point 173 -1.00000 0.25000 -0.75000
Possibly too few bands at point 174 -0.50000 0.25000 -0.75000
Possibly too few bands at point 175 -0.12500 0.62500 0.87500
Possibly too few bands at point 176 0.37500 0.62500 0.87500
Possibly too few bands at point 177 -0.62500 -0.12500 0.87500
Possibly too few bands at point 178 -0.12500 -0.12500 0.87500
Possibly too few bands at point 179 0.12500 -0.62500 -0.87500
Possibly too few bands at point 180 0.62500 -0.62500 -0.87500
Possibly too few bands at point 181 -0.87500 0.12500 -0.62500
Possibly too few bands at point 182 -0.37500 0.12500 -0.62500
Possibly too few bands at point 183 0.87500 -0.62500 0.12500
Possibly too few bands at point 184 1.37500 -0.62500 0.12500
Possibly too few bands at point 185 0.00000 0.50000 0.75000
Possibly too few bands at point 186 0.50000 0.50000 0.75000
Possibly too few bands at point 187 -0.50000 0.00000 0.75000
Possibly too few bands at point 188 0.00000 0.00000 0.75000
Possibly too few bands at point 189 -0.75000 0.00000 -0.50000
Possibly too few bands at point 190 -0.25000 0.00000 -0.50000
Possibly too few bands at point 191 0.75000 -0.50000 0.00000
Possibly too few bands at point 192 1.25000 -0.50000 0.00000
Possibly too few bands at point 193 -1.00000 -0.25000 0.00000
Possibly too few bands at point 194 -0.50000 -0.25000 0.00000
Possibly too few bands at point 195 0.25000 -1.00000 0.00000
Possibly too few bands at point 196 0.75000 -1.00000 0.00000
Possibly too few bands at point 197 0.00000 1.00000 0.25000
Possibly too few bands at point 198 0.50000 1.00000 0.25000
Possibly too few bands at point 199 -1.00000 -0.50000 0.00000
Possibly too few bands at point 200 -0.50000 -0.50000 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 = ( 0.5000000 0.0000000 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= 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 : 0.58s CPU 0.61s WALL
Number of q in the star = 6
List of q in the star:
1 0.500000000 0.000000000 0.000000000
2 0.000000000 0.500000000 0.000000000
3 -0.500000000 0.000000000 0.000000000
4 0.000000000 -0.500000000 0.000000000
5 0.000000000 0.000000000 -0.500000000
6 0.000000000 0.000000000 0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 4.200425 [THz] = 140.111088 [cm-1]
freq ( 2) = 4.200425 [THz] = 140.111088 [cm-1]
freq ( 3) = 6.478473 [THz] = 216.098606 [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 0.0000000 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 27 434 434 141
Max 61 61 28 435 435 142
Sum 121 121 55 869 869 283
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 0.75000 0.00000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.62500 0.12500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.50000 0.25000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.37500 0.37500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.25000 -0.50000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.75000 0.25000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.62500 0.37500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.50000 0.50000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.37500 -0.37500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.25000 -0.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 1.12500 -0.12500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 1.00000 0.00000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.75000 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 0.62500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.50000 -0.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.37500 -0.12500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.25000 0.00000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.75000 0.75000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.62500 -0.12500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.50000 0.00000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.75000 -1.00000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.50000 0.50000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.37500 -0.37500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.25000 -0.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.50000 -0.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.37500 -0.12500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.25000 0.00000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.50000 -1.00000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.25000 -1.00000 0.00000
Possibly too few bands at point 59 0.12500 -0.12500 -0.12500
Possibly too few bands at point 60 0.87500 -0.12500 -0.12500
Possibly too few bands at point 61 0.25000 -0.25000 -0.25000
Possibly too few bands at point 62 1.00000 -0.25000 -0.25000
Possibly too few bands at point 63 0.37500 -0.37500 -0.37500
Possibly too few bands at point 64 1.12500 -0.37500 -0.37500
Possibly too few bands at point 65 0.25000 0.00000 0.00000
Possibly too few bands at point 66 1.00000 0.00000 0.00000
Possibly too few bands at point 67 -0.25000 0.00000 0.00000
Possibly too few bands at point 68 0.50000 0.00000 0.00000
Possibly too few bands at point 69 0.37500 -0.12500 -0.12500
Possibly too few bands at point 70 1.12500 -0.12500 -0.12500
Possibly too few bands at point 71 0.12500 0.37500 -0.12500
Possibly too few bands at point 72 0.87500 0.37500 -0.12500
Possibly too few bands at point 73 -0.37500 0.12500 0.12500
Possibly too few bands at point 74 0.37500 0.12500 0.12500
Possibly too few bands at point 75 0.50000 -0.25000 -0.25000
Possibly too few bands at point 76 1.25000 -0.25000 -0.25000
Possibly too few bands at point 77 0.25000 0.50000 -0.25000
Possibly too few bands at point 78 1.00000 0.50000 -0.25000
Possibly too few bands at point 79 -0.50000 0.25000 0.25000
Possibly too few bands at point 80 0.25000 0.25000 0.25000
Possibly too few bands at point 81 -0.37500 0.62500 0.62500
Possibly too few bands at point 82 0.37500 0.62500 0.62500
Possibly too few bands at point 83 -0.62500 -0.37500 0.62500
Possibly too few bands at point 84 0.12500 -0.37500 0.62500
Possibly too few bands at point 85 0.37500 -0.62500 -0.62500
Possibly too few bands at point 86 1.12500 -0.62500 -0.62500
Possibly too few bands at point 87 -0.25000 0.50000 0.50000
Possibly too few bands at point 88 0.50000 0.50000 0.50000
Possibly too few bands at point 89 -0.50000 -0.25000 0.50000
Possibly too few bands at point 90 0.25000 -0.25000 0.50000
Possibly too few bands at point 91 0.25000 -0.50000 -0.50000
Possibly too few bands at point 92 1.00000 -0.50000 -0.50000
Possibly too few bands at point 93 -0.12500 0.37500 0.37500
Possibly too few bands at point 94 0.62500 0.37500 0.37500
Possibly too few bands at point 95 -0.37500 -0.12500 0.37500
Possibly too few bands at point 96 0.37500 -0.12500 0.37500
Possibly too few bands at point 97 0.12500 -0.37500 -0.37500
Possibly too few bands at point 98 0.87500 -0.37500 -0.37500
Possibly too few bands at point 99 0.00000 0.25000 0.25000
Possibly too few bands at point 100 0.75000 0.25000 0.25000
Possibly too few bands at point 101 -0.25000 0.00000 0.25000
Possibly too few bands at point 102 0.50000 0.00000 0.25000
Possibly too few bands at point 103 0.50000 0.00000 0.00000
Possibly too few bands at point 104 1.25000 0.00000 0.00000
Possibly too few bands at point 105 -0.50000 0.00000 0.00000
Possibly too few bands at point 106 0.25000 0.00000 0.00000
Possibly too few bands at point 107 0.62500 -0.12500 -0.12500
Possibly too few bands at point 108 1.37500 -0.12500 -0.12500
Possibly too few bands at point 109 0.12500 0.62500 -0.12500
Possibly too few bands at point 110 0.87500 0.62500 -0.12500
Possibly too few bands at point 111 -0.62500 0.12500 0.12500
Possibly too few bands at point 112 0.12500 0.12500 0.12500
Possibly too few bands at point 113 -0.25000 0.75000 0.75000
Possibly too few bands at point 114 0.50000 0.75000 0.75000
Possibly too few bands at point 115 -0.75000 -0.25000 0.75000
Possibly too few bands at point 116 0.00000 -0.25000 0.75000
Possibly too few bands at point 117 0.25000 -0.75000 -0.75000
Possibly too few bands at point 118 1.00000 -0.75000 -0.75000
Possibly too few bands at point 119 -0.12500 0.62500 0.62500
Possibly too few bands at point 120 0.62500 0.62500 0.62500
Possibly too few bands at point 121 -0.62500 -0.12500 0.62500
Possibly too few bands at point 122 0.12500 -0.12500 0.62500
Possibly too few bands at point 123 0.12500 -0.62500 -0.62500
Possibly too few bands at point 124 0.87500 -0.62500 -0.62500
Possibly too few bands at point 125 0.00000 0.50000 0.50000
Possibly too few bands at point 126 0.75000 0.50000 0.50000
Possibly too few bands at point 127 -0.50000 0.00000 0.50000
Possibly too few bands at point 128 0.25000 0.00000 0.50000
Possibly too few bands at point 129 0.75000 0.00000 0.00000
Possibly too few bands at point 130 1.50000 0.00000 0.00000
Possibly too few bands at point 131 -0.75000 0.00000 0.00000
Possibly too few bands at point 132 0.00000 0.00000 0.00000
Possibly too few bands at point 133 -0.12500 0.87500 0.87500
Possibly too few bands at point 134 0.62500 0.87500 0.87500
Possibly too few bands at point 135 -0.87500 -0.12500 0.87500
Possibly too few bands at point 136 -0.12500 -0.12500 0.87500
Possibly too few bands at point 137 0.12500 -0.87500 -0.87500
Possibly too few bands at point 138 0.87500 -0.87500 -0.87500
Possibly too few bands at point 139 0.00000 0.75000 0.75000
Possibly too few bands at point 140 0.75000 0.75000 0.75000
Possibly too few bands at point 141 -0.75000 0.00000 0.75000
Possibly too few bands at point 142 0.00000 0.00000 0.75000
Possibly too few bands at point 143 -1.00000 0.00000 0.00000
Possibly too few bands at point 144 -0.25000 0.00000 0.00000
Possibly too few bands at point 145 0.50000 -0.25000 0.00000
Possibly too few bands at point 146 1.25000 -0.25000 0.00000
Possibly too few bands at point 147 0.25000 0.50000 0.00000
Possibly too few bands at point 148 1.00000 0.50000 0.00000
Possibly too few bands at point 149 -0.50000 0.25000 0.00000
Possibly too few bands at point 150 0.25000 0.25000 0.00000
Possibly too few bands at point 151 0.00000 -0.50000 0.25000
Possibly too few bands at point 152 0.75000 -0.50000 0.25000
Possibly too few bands at point 153 -0.37500 0.62500 0.87500
Possibly too few bands at point 154 0.37500 0.62500 0.87500
Possibly too few bands at point 155 -0.62500 -0.37500 0.87500
Possibly too few bands at point 156 0.12500 -0.37500 0.87500
Possibly too few bands at point 157 0.37500 -0.62500 -0.87500
Possibly too few bands at point 158 1.12500 -0.62500 -0.87500
Possibly too few bands at point 159 -0.87500 0.37500 -0.62500
Possibly too few bands at point 160 -0.12500 0.37500 -0.62500
Possibly too few bands at point 161 0.87500 -0.62500 0.37500
Possibly too few bands at point 162 1.62500 -0.62500 0.37500
Possibly too few bands at point 163 -0.25000 0.50000 0.75000
Possibly too few bands at point 164 0.50000 0.50000 0.75000
Possibly too few bands at point 165 0.25000 -0.50000 -0.75000
Possibly too few bands at point 166 1.00000 -0.50000 -0.75000
Possibly too few bands at point 167 -0.25000 0.75000 1.00000
Possibly too few bands at point 168 0.50000 0.75000 1.00000
Possibly too few bands at point 169 -0.75000 -0.25000 1.00000
Possibly too few bands at point 170 0.00000 -0.25000 1.00000
Possibly too few bands at point 171 0.25000 -0.75000 -1.00000
Possibly too few bands at point 172 1.00000 -0.75000 -1.00000
Possibly too few bands at point 173 -1.00000 0.25000 -0.75000
Possibly too few bands at point 174 -0.25000 0.25000 -0.75000
Possibly too few bands at point 175 -0.12500 0.62500 0.87500
Possibly too few bands at point 176 0.62500 0.62500 0.87500
Possibly too few bands at point 177 -0.62500 -0.12500 0.87500
Possibly too few bands at point 178 0.12500 -0.12500 0.87500
Possibly too few bands at point 179 0.12500 -0.62500 -0.87500
Possibly too few bands at point 180 0.87500 -0.62500 -0.87500
Possibly too few bands at point 181 -0.87500 0.12500 -0.62500
Possibly too few bands at point 182 -0.12500 0.12500 -0.62500
Possibly too few bands at point 183 0.87500 -0.62500 0.12500
Possibly too few bands at point 184 1.62500 -0.62500 0.12500
Possibly too few bands at point 185 0.00000 0.50000 0.75000
Possibly too few bands at point 186 0.75000 0.50000 0.75000
Possibly too few bands at point 187 -0.50000 0.00000 0.75000
Possibly too few bands at point 188 0.25000 0.00000 0.75000
Possibly too few bands at point 189 -0.75000 0.00000 -0.50000
Possibly too few bands at point 190 0.00000 0.00000 -0.50000
Possibly too few bands at point 191 0.75000 -0.50000 0.00000
Possibly too few bands at point 192 1.50000 -0.50000 0.00000
Possibly too few bands at point 193 -1.00000 -0.25000 0.00000
Possibly too few bands at point 194 -0.25000 -0.25000 0.00000
Possibly too few bands at point 195 0.25000 -1.00000 0.00000
Possibly too few bands at point 196 1.00000 -1.00000 0.00000
Possibly too few bands at point 197 0.00000 1.00000 0.25000
Possibly too few bands at point 198 0.75000 1.00000 0.25000
Possibly too few bands at point 199 -1.00000 -0.50000 0.00000
Possibly too few bands at point 200 -0.25000 -0.50000 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 = ( 0.7500000 0.0000000 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= 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 : 0.58s CPU 0.62s WALL
Number of q in the star = 6
List of q in the star:
1 0.750000000 0.000000000 0.000000000
2 0.000000000 0.750000000 0.000000000
3 -0.750000000 0.000000000 0.000000000
4 0.000000000 -0.750000000 0.000000000
5 0.000000000 0.000000000 -0.750000000
6 0.000000000 0.000000000 0.750000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 5.476312 [THz] = 182.670089 [cm-1]
freq ( 2) = 5.476312 [THz] = 182.670089 [cm-1]
freq ( 3) = 8.602178 [THz] = 286.937782 [cm-1]
**************************************************************************
Mode symmetry, C_4v (4mm) point group:
freq ( 1 - 2) = 182.7 [cm-1] --> E G_5 D_5
freq ( 3 - 3) = 286.9 [cm-1] --> A_1 G_1 D_1
Calculation of q = 1.0000000 0.0000000 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 1.00000 0.00000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.87500 0.12500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.75000 0.25000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.62500 0.37500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.50000 -0.50000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 1.00000 0.25000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.87500 0.37500 -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 1.62500 -0.37500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.50000 -0.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 1.37500 -0.12500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 1.25000 0.00000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 1.00000 0.50000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.87500 0.62500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.75000 -0.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.62500 -0.12500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.50000 0.00000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 1.00000 0.75000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.87500 -0.12500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.75000 0.00000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 1.00000 -1.00000 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 1.62500 -0.37500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.50000 -0.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.75000 -0.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.62500 -0.12500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.50000 0.00000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.75000 -1.00000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.50000 -1.00000 0.00000
Possibly too few bands at point 59 -0.25000 0.00000 0.00000
Possibly too few bands at point 60 0.75000 0.00000 0.00000
Possibly too few bands at point 61 -0.37500 -0.12500 0.12500
Possibly too few bands at point 62 0.62500 -0.12500 0.12500
Possibly too few bands at point 63 -0.50000 -0.25000 0.25000
Possibly too few bands at point 64 0.50000 -0.25000 0.25000
Possibly too few bands at point 65 0.37500 0.62500 -0.62500
Possibly too few bands at point 66 1.37500 0.62500 -0.62500
Possibly too few bands at point 67 0.25000 0.50000 -0.50000
Possibly too few bands at point 68 1.25000 0.50000 -0.50000
Possibly too few bands at point 69 0.12500 0.37500 -0.37500
Possibly too few bands at point 70 1.12500 0.37500 -0.37500
Possibly too few bands at point 71 0.00000 0.25000 -0.25000
Possibly too few bands at point 72 1.00000 0.25000 -0.25000
Possibly too few bands at point 73 -0.50000 0.00000 0.00000
Possibly too few bands at point 74 0.50000 0.00000 0.00000
Possibly too few bands at point 75 -0.62500 -0.12500 0.12500
Possibly too few bands at point 76 0.37500 -0.12500 0.12500
Possibly too few bands at point 77 0.25000 0.75000 -0.75000
Possibly too few bands at point 78 1.25000 0.75000 -0.75000
Possibly too few bands at point 79 0.12500 0.62500 -0.62500
Possibly too few bands at point 80 1.12500 0.62500 -0.62500
Possibly too few bands at point 81 0.00000 0.50000 -0.50000
Possibly too few bands at point 82 1.00000 0.50000 -0.50000
Possibly too few bands at point 83 -0.75000 0.00000 0.00000
Possibly too few bands at point 84 0.25000 0.00000 0.00000
Possibly too few bands at point 85 0.12500 0.87500 -0.87500
Possibly too few bands at point 86 1.12500 0.87500 -0.87500
Possibly too few bands at point 87 0.00000 0.75000 -0.75000
Possibly too few bands at point 88 1.00000 0.75000 -0.75000
Possibly too few bands at point 89 1.00000 0.00000 0.00000
Possibly too few bands at point 90 2.00000 0.00000 0.00000
Possibly too few bands at point 91 0.00000 -0.50000 0.25000
Possibly too few bands at point 92 1.00000 -0.50000 0.25000
Possibly too few bands at point 93 -0.50000 0.00000 0.25000
Possibly too few bands at point 94 0.50000 0.00000 0.25000
Possibly too few bands at point 95 -0.87500 0.37500 -0.62500
Possibly too few bands at point 96 0.12500 0.37500 -0.62500
Possibly too few bands at point 97 0.37500 0.87500 -0.62500
Possibly too few bands at point 98 1.37500 0.87500 -0.62500
Possibly too few bands at point 99 -0.75000 0.25000 -0.50000
Possibly too few bands at point 100 0.25000 0.25000 -0.50000
Possibly too few bands at point 101 -1.00000 0.25000 -0.75000
Possibly too few bands at point 102 0.00000 0.25000 -0.75000
Possibly too few bands at point 103 0.25000 1.00000 -0.75000
Possibly too few bands at point 104 1.25000 1.00000 -0.75000
Possibly too few bands at point 105 -0.87500 0.12500 -0.62500
Possibly too few bands at point 106 0.12500 0.12500 -0.62500
Possibly too few bands at point 107 0.12500 0.87500 -0.62500
Possibly too few bands at point 108 1.12500 0.87500 -0.62500
Possibly too few bands at point 109 -0.75000 0.00000 -0.50000
Possibly too few bands at point 110 0.25000 0.00000 -0.50000
Possibly too few bands at point 111 0.00000 0.75000 -0.50000
Possibly too few bands at point 112 1.00000 0.75000 -0.50000
Possibly too few bands at point 113 0.00000 1.00000 0.25000
Possibly too few bands at point 114 1.00000 1.00000 0.25000
Possibly too few bands at point 115 1.00000 0.00000 0.25000
Possibly too few bands at point 116 2.00000 0.00000 0.25000
Possibly too few bands at point 117 0.00000 1.00000 0.50000
Possibly too few bands at point 118 1.00000 1.00000 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 = ( 1.0000000 0.0000000 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 : 0.60s CPU 0.63s WALL
Number of q in the star = 3
List of q in the star:
1 1.000000000 0.000000000 0.000000000
2 0.000000000 0.000000000 -1.000000000
3 0.000000000 -1.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.062755 [THz] = 202.231743 [cm-1]
freq ( 2) = 6.062755 [THz] = 202.231743 [cm-1]
freq ( 3) = 9.881079 [THz] = 329.597334 [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 = 1.0000000 0.2500000 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= 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 1.00000 0.25000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.87500 0.37500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.75000 0.50000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.62500 0.62500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.50000 -0.25000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 1.00000 0.50000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.87500 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 0.75000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.62500 -0.12500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.50000 0.00000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 1.37500 0.12500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 1.25000 0.25000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 1.00000 0.75000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.87500 0.87500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.75000 0.00000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.62500 0.12500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.50000 0.25000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 1.00000 1.00000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.87500 0.12500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.75000 0.25000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 1.00000 -0.75000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.75000 0.75000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.62500 -0.12500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.50000 0.00000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.75000 0.00000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.62500 0.12500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.50000 0.25000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.75000 -0.75000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.50000 -0.75000 0.00000
Possibly too few bands at point 59 -0.12500 -0.12500 0.12500
Possibly too few bands at point 60 0.87500 0.12500 0.12500
Possibly too few bands at point 61 -0.25000 -0.25000 0.25000
Possibly too few bands at point 62 0.75000 0.00000 0.25000
Possibly too few bands at point 63 -0.37500 -0.37500 0.37500
Possibly too few bands at point 64 0.62500 -0.12500 0.37500
Possibly too few bands at point 65 0.00000 0.00000 0.25000
Possibly too few bands at point 66 1.00000 0.25000 0.25000
Possibly too few bands at point 67 0.00000 -0.25000 0.00000
Possibly too few bands at point 68 1.00000 0.00000 0.00000
Possibly too few bands at point 69 -0.25000 0.00000 0.00000
Possibly too few bands at point 70 0.75000 0.25000 0.00000
Possibly too few bands at point 71 -0.12500 0.12500 0.37500
Possibly too few bands at point 72 0.87500 0.37500 0.37500
Possibly too few bands at point 73 -0.12500 -0.12500 0.37500
Possibly too few bands at point 74 0.87500 0.12500 0.37500
Possibly too few bands at point 75 -0.12500 -0.37500 0.12500
Possibly too few bands at point 76 0.87500 -0.12500 0.12500
Possibly too few bands at point 77 -0.37500 -0.12500 0.12500
Possibly too few bands at point 78 0.62500 0.12500 0.12500
Possibly too few bands at point 79 0.37500 0.12500 0.12500
Possibly too few bands at point 80 1.37500 0.37500 0.12500
Possibly too few bands at point 81 -0.25000 0.25000 0.50000
Possibly too few bands at point 82 0.75000 0.50000 0.50000
Possibly too few bands at point 83 -0.25000 -0.25000 0.50000
Possibly too few bands at point 84 0.75000 0.00000 0.50000
Possibly too few bands at point 85 -0.25000 -0.50000 0.25000
Possibly too few bands at point 86 0.75000 -0.25000 0.25000
Possibly too few bands at point 87 -0.50000 -0.25000 0.25000
Possibly too few bands at point 88 0.50000 0.00000 0.25000
Possibly too few bands at point 89 0.50000 0.25000 0.25000
Possibly too few bands at point 90 1.50000 0.50000 0.25000
Possibly too few bands at point 91 0.62500 -0.62500 -0.37500
Possibly too few bands at point 92 1.62500 -0.37500 -0.37500
Possibly too few bands at point 93 0.62500 0.62500 -0.37500
Possibly too few bands at point 94 1.62500 0.87500 -0.37500
Possibly too few bands at point 95 0.62500 0.37500 -0.62500
Possibly too few bands at point 96 1.62500 0.62500 -0.62500
Possibly too few bands at point 97 0.37500 0.62500 -0.62500
Possibly too few bands at point 98 1.37500 0.87500 -0.62500
Possibly too few bands at point 99 -0.37500 -0.62500 -0.62500
Possibly too few bands at point 100 0.62500 -0.37500 -0.62500
Possibly too few bands at point 101 0.50000 -0.50000 -0.25000
Possibly too few bands at point 102 1.50000 -0.25000 -0.25000
Possibly too few bands at point 103 0.50000 0.50000 -0.25000
Possibly too few bands at point 104 1.50000 0.75000 -0.25000
Possibly too few bands at point 105 0.50000 0.25000 -0.50000
Possibly too few bands at point 106 1.50000 0.50000 -0.50000
Possibly too few bands at point 107 0.25000 0.50000 -0.50000
Possibly too few bands at point 108 1.25000 0.75000 -0.50000
Possibly too few bands at point 109 -0.25000 -0.50000 -0.50000
Possibly too few bands at point 110 0.75000 -0.25000 -0.50000
Possibly too few bands at point 111 0.37500 -0.37500 -0.12500
Possibly too few bands at point 112 1.37500 -0.12500 -0.12500
Possibly too few bands at point 113 0.37500 0.37500 -0.12500
Possibly too few bands at point 114 1.37500 0.62500 -0.12500
Possibly too few bands at point 115 0.37500 0.12500 -0.37500
Possibly too few bands at point 116 1.37500 0.37500 -0.37500
Possibly too few bands at point 117 0.12500 0.37500 -0.37500
Possibly too few bands at point 118 1.12500 0.62500 -0.37500
Possibly too few bands at point 119 -0.12500 -0.37500 -0.37500
Possibly too few bands at point 120 0.87500 -0.12500 -0.37500
Possibly too few bands at point 121 0.25000 -0.25000 0.00000
Possibly too few bands at point 122 1.25000 0.00000 0.00000
Possibly too few bands at point 123 0.25000 0.25000 0.00000
Possibly too few bands at point 124 1.25000 0.50000 0.00000
Possibly too few bands at point 125 0.00000 0.25000 -0.25000
Possibly too few bands at point 126 1.00000 0.50000 -0.25000
Possibly too few bands at point 127 0.00000 -0.25000 -0.25000
Possibly too few bands at point 128 1.00000 0.00000 -0.25000
Possibly too few bands at point 129 0.00000 0.00000 0.50000
Possibly too few bands at point 130 1.00000 0.25000 0.50000
Possibly too few bands at point 131 0.00000 -0.50000 0.00000
Possibly too few bands at point 132 1.00000 -0.25000 0.00000
Possibly too few bands at point 133 -0.50000 0.00000 0.00000
Possibly too few bands at point 134 0.50000 0.25000 0.00000
Possibly too few bands at point 135 -0.12500 0.12500 0.62500
Possibly too few bands at point 136 0.87500 0.37500 0.62500
Possibly too few bands at point 137 -0.12500 -0.12500 0.62500
Possibly too few bands at point 138 0.87500 0.12500 0.62500
Possibly too few bands at point 139 -0.12500 -0.62500 0.12500
Possibly too few bands at point 140 0.87500 -0.37500 0.12500
Possibly too few bands at point 141 -0.62500 -0.12500 0.12500
Possibly too few bands at point 142 0.37500 0.12500 0.12500
Possibly too few bands at point 143 0.62500 0.12500 0.12500
Possibly too few bands at point 144 1.62500 0.37500 0.12500
Possibly too few bands at point 145 0.75000 -0.75000 -0.25000
Possibly too few bands at point 146 1.75000 -0.50000 -0.25000
Possibly too few bands at point 147 0.75000 0.75000 -0.25000
Possibly too few bands at point 148 1.75000 1.00000 -0.25000
Possibly too few bands at point 149 0.75000 0.25000 -0.75000
Possibly too few bands at point 150 1.75000 0.50000 -0.75000
Possibly too few bands at point 151 0.25000 0.75000 -0.75000
Possibly too few bands at point 152 1.25000 1.00000 -0.75000
Possibly too few bands at point 153 -0.25000 -0.75000 -0.75000
Possibly too few bands at point 154 0.75000 -0.50000 -0.75000
Possibly too few bands at point 155 0.62500 -0.62500 -0.12500
Possibly too few bands at point 156 1.62500 -0.37500 -0.12500
Possibly too few bands at point 157 0.62500 0.62500 -0.12500
Possibly too few bands at point 158 1.62500 0.87500 -0.12500
Possibly too few bands at point 159 0.62500 0.12500 -0.62500
Possibly too few bands at point 160 1.62500 0.37500 -0.62500
Possibly too few bands at point 161 0.12500 0.62500 -0.62500
Possibly too few bands at point 162 1.12500 0.87500 -0.62500
Possibly too few bands at point 163 -0.12500 -0.62500 -0.62500
Possibly too few bands at point 164 0.87500 -0.37500 -0.62500
Possibly too few bands at point 165 0.50000 -0.50000 0.00000
Possibly too few bands at point 166 1.50000 -0.25000 0.00000
Possibly too few bands at point 167 0.50000 0.50000 0.00000
Possibly too few bands at point 168 1.50000 0.75000 0.00000
Possibly too few bands at point 169 0.00000 0.50000 -0.50000
Possibly too few bands at point 170 1.00000 0.75000 -0.50000
Possibly too few bands at point 171 0.00000 -0.50000 -0.50000
Possibly too few bands at point 172 1.00000 -0.25000 -0.50000
Possibly too few bands at point 173 0.00000 0.00000 0.75000
Possibly too few bands at point 174 1.00000 0.25000 0.75000
Possibly too few bands at point 175 0.00000 -0.75000 0.00000
Possibly too few bands at point 176 1.00000 -0.50000 0.00000
Possibly too few bands at point 177 -0.75000 0.00000 0.00000
Possibly too few bands at point 178 0.25000 0.25000 0.00000
Possibly too few bands at point 179 0.87500 -0.87500 -0.12500
Possibly too few bands at point 180 1.87500 -0.62500 -0.12500
Possibly too few bands at point 181 0.87500 0.87500 -0.12500
Possibly too few bands at point 182 1.87500 1.12500 -0.12500
Possibly too few bands at point 183 0.87500 0.12500 -0.87500
Possibly too few bands at point 184 1.87500 0.37500 -0.87500
Possibly too few bands at point 185 0.12500 0.87500 -0.87500
Possibly too few bands at point 186 1.12500 1.12500 -0.87500
Possibly too few bands at point 187 -0.12500 -0.87500 -0.87500
Possibly too few bands at point 188 0.87500 -0.62500 -0.87500
Possibly too few bands at point 189 0.75000 -0.75000 0.00000
Possibly too few bands at point 190 1.75000 -0.50000 0.00000
Possibly too few bands at point 191 0.75000 0.75000 0.00000
Possibly too few bands at point 192 1.75000 1.00000 0.00000
Possibly too few bands at point 193 0.00000 0.75000 -0.75000
Possibly too few bands at point 194 1.00000 1.00000 -0.75000
Possibly too few bands at point 195 0.00000 -0.75000 -0.75000
Possibly too few bands at point 196 1.00000 -0.50000 -0.75000
Possibly too few bands at point 197 0.00000 0.00000 -1.00000
Possibly too few bands at point 198 1.00000 0.25000 -1.00000
Possibly too few bands at point 199 1.00000 0.00000 0.00000
Possibly too few bands at point 200 2.00000 0.25000 0.00000
Possibly too few bands at point 201 -0.25000 0.00000 0.50000
Possibly too few bands at point 202 0.75000 0.25000 0.50000
Possibly too few bands at point 203 -0.25000 -0.50000 0.00000
Possibly too few bands at point 204 0.75000 -0.25000 0.00000
Possibly too few bands at point 205 0.00000 -0.50000 0.25000
Possibly too few bands at point 206 1.00000 -0.25000 0.25000
Possibly too few bands at point 207 -0.50000 0.00000 0.25000
Possibly too few bands at point 208 0.50000 0.25000 0.25000
Possibly too few bands at point 209 0.00000 0.25000 -0.50000
Possibly too few bands at point 210 1.00000 0.50000 -0.50000
Possibly too few bands at point 211 0.00000 -0.25000 -0.50000
Possibly too few bands at point 212 1.00000 0.00000 -0.50000
Possibly too few bands at point 213 0.50000 -0.25000 0.00000
Possibly too few bands at point 214 1.50000 0.00000 0.00000
Possibly too few bands at point 215 -0.50000 0.25000 0.00000
Possibly too few bands at point 216 0.50000 0.50000 0.00000
Possibly too few bands at point 217 0.00000 0.50000 -0.25000
Possibly too few bands at point 218 1.00000 0.75000 -0.25000
Possibly too few bands at point 219 0.62500 -0.87500 -0.37500
Possibly too few bands at point 220 1.62500 -0.62500 -0.37500
Possibly too few bands at point 221 0.62500 0.87500 -0.37500
Possibly too few bands at point 222 1.62500 1.12500 -0.37500
Possibly too few bands at point 223 0.62500 0.37500 -0.87500
Possibly too few bands at point 224 1.62500 0.62500 -0.87500
Possibly too few bands at point 225 -0.87500 0.37500 -0.62500
Possibly too few bands at point 226 0.12500 0.62500 -0.62500
Possibly too few bands at point 227 0.37500 0.87500 -0.62500
Possibly too few bands at point 228 1.37500 1.12500 -0.62500
Possibly too few bands at point 229 -0.37500 -0.87500 -0.62500
Possibly too few bands at point 230 0.62500 -0.62500 -0.62500
Possibly too few bands at point 231 0.87500 -0.62500 0.37500
Possibly too few bands at point 232 1.87500 -0.37500 0.37500
Possibly too few bands at point 233 -0.87500 0.62500 0.37500
Possibly too few bands at point 234 0.12500 0.87500 0.37500
Possibly too few bands at point 235 -0.37500 0.62500 0.87500
Possibly too few bands at point 236 0.62500 0.87500 0.87500
Possibly too few bands at point 237 0.37500 -0.62500 -0.87500
Possibly too few bands at point 238 1.37500 -0.37500 -0.87500
Possibly too few bands at point 239 0.87500 -0.37500 0.62500
Possibly too few bands at point 240 1.87500 -0.12500 0.62500
Possibly too few bands at point 241 0.50000 -0.75000 -0.25000
Possibly too few bands at point 242 1.50000 -0.50000 -0.25000
Possibly too few bands at point 243 -0.75000 0.25000 -0.50000
Possibly too few bands at point 244 0.25000 0.50000 -0.50000
Possibly too few bands at point 245 0.25000 0.75000 -0.50000
Possibly too few bands at point 246 1.25000 1.00000 -0.50000
Possibly too few bands at point 247 0.75000 -0.50000 0.25000
Possibly too few bands at point 248 1.75000 -0.25000 0.25000
Possibly too few bands at point 249 -0.75000 0.50000 0.25000
Possibly too few bands at point 250 0.25000 0.75000 0.25000
Possibly too few bands at point 251 0.75000 -1.00000 -0.25000
Possibly too few bands at point 252 1.75000 -0.75000 -0.25000
Possibly too few bands at point 253 0.75000 0.25000 -1.00000
Possibly too few bands at point 254 1.75000 0.50000 -1.00000
Possibly too few bands at point 255 -1.00000 0.25000 -0.75000
Possibly too few bands at point 256 0.00000 0.50000 -0.75000
Possibly too few bands at point 257 0.25000 1.00000 -0.75000
Possibly too few bands at point 258 1.25000 1.25000 -0.75000
Possibly too few bands at point 259 1.00000 -0.75000 0.25000
Possibly too few bands at point 260 2.00000 -0.50000 0.25000
Possibly too few bands at point 261 -1.00000 0.75000 0.25000
Possibly too few bands at point 262 0.00000 1.00000 0.25000
Possibly too few bands at point 263 -0.25000 0.75000 1.00000
Possibly too few bands at point 264 0.75000 1.00000 1.00000
Possibly too few bands at point 265 0.25000 -0.75000 -1.00000
Possibly too few bands at point 266 1.25000 -0.50000 -1.00000
Possibly too few bands at point 267 1.00000 -0.25000 0.75000
Possibly too few bands at point 268 2.00000 0.00000 0.75000
Possibly too few bands at point 269 0.62500 -0.87500 -0.12500
Possibly too few bands at point 270 1.62500 -0.62500 -0.12500
Possibly too few bands at point 271 0.62500 0.87500 -0.12500
Possibly too few bands at point 272 1.62500 1.12500 -0.12500
Possibly too few bands at point 273 0.62500 0.12500 -0.87500
Possibly too few bands at point 274 1.62500 0.37500 -0.87500
Possibly too few bands at point 275 -0.87500 0.12500 -0.62500
Possibly too few bands at point 276 0.12500 0.37500 -0.62500
Possibly too few bands at point 277 0.12500 0.87500 -0.62500
Possibly too few bands at point 278 1.12500 1.12500 -0.62500
Possibly too few bands at point 279 -0.12500 -0.87500 -0.62500
Possibly too few bands at point 280 0.87500 -0.62500 -0.62500
Possibly too few bands at point 281 0.87500 -0.62500 0.12500
Possibly too few bands at point 282 1.87500 -0.37500 0.12500
Possibly too few bands at point 283 -0.87500 0.62500 0.12500
Possibly too few bands at point 284 0.12500 0.87500 0.12500
Possibly too few bands at point 285 -0.12500 0.62500 0.87500
Possibly too few bands at point 286 0.87500 0.87500 0.87500
Possibly too few bands at point 287 0.12500 -0.62500 -0.87500
Possibly too few bands at point 288 1.12500 -0.37500 -0.87500
Possibly too few bands at point 289 0.87500 -0.12500 0.62500
Possibly too few bands at point 290 1.87500 0.12500 0.62500
Possibly too few bands at point 291 0.50000 -0.75000 0.00000
Possibly too few bands at point 292 1.50000 -0.50000 0.00000
Possibly too few bands at point 293 0.50000 0.75000 0.00000
Possibly too few bands at point 294 1.50000 1.00000 0.00000
Possibly too few bands at point 295 -0.75000 0.00000 -0.50000
Possibly too few bands at point 296 0.25000 0.25000 -0.50000
Possibly too few bands at point 297 0.00000 0.75000 -0.50000
Possibly too few bands at point 298 1.00000 1.00000 -0.50000
Possibly too few bands at point 299 0.00000 -0.75000 -0.50000
Possibly too few bands at point 300 1.00000 -0.50000 -0.50000
Possibly too few bands at point 301 0.75000 -0.50000 0.00000
Possibly too few bands at point 302 1.75000 -0.25000 0.00000
Possibly too few bands at point 303 -0.75000 0.50000 0.00000
Possibly too few bands at point 304 0.25000 0.75000 0.00000
Possibly too few bands at point 305 0.00000 0.50000 0.75000
Possibly too few bands at point 306 1.00000 0.75000 0.75000
Possibly too few bands at point 307 0.00000 -0.50000 -0.75000
Possibly too few bands at point 308 1.00000 -0.25000 -0.75000
Possibly too few bands at point 309 -0.25000 0.00000 -1.00000
Possibly too few bands at point 310 0.75000 0.25000 -1.00000
Possibly too few bands at point 311 0.00000 1.00000 0.25000
Possibly too few bands at point 312 1.00000 1.25000 0.25000
Possibly too few bands at point 313 1.00000 0.00000 0.25000
Possibly too few bands at point 314 2.00000 0.25000 0.25000
Possibly too few bands at point 315 0.00000 0.25000 1.00000
Possibly too few bands at point 316 1.00000 0.50000 1.00000
Possibly too few bands at point 317 0.00000 -0.25000 1.00000
Possibly too few bands at point 318 1.00000 0.00000 1.00000
Possibly too few bands at point 319 -1.00000 -0.25000 0.00000
Possibly too few bands at point 320 0.00000 0.00000 0.00000
Possibly too few bands at point 321 1.00000 0.25000 0.00000
Possibly too few bands at point 322 2.00000 0.50000 0.00000
Possibly too few bands at point 323 0.00000 1.00000 0.50000
Possibly too few bands at point 324 1.00000 1.25000 0.50000
Possibly too few bands at point 325 0.00000 0.50000 1.00000
Possibly too few bands at point 326 1.00000 0.75000 1.00000
Possibly too few bands at point 327 0.00000 -0.50000 1.00000
Possibly too few bands at point 328 1.00000 -0.25000 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 = ( 1.0000000 0.2500000 0.0000000 )
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 : 0.61s CPU 0.64s WALL
Number of q in the star = 12
List of q in the star:
1 1.000000000 0.250000000 0.000000000
2 1.000000000 0.000000000 0.250000000
3 1.000000000 0.000000000 -0.250000000
4 1.000000000 -0.250000000 0.000000000
5 0.000000000 -0.250000000 -1.000000000
6 -0.250000000 0.000000000 -1.000000000
7 0.250000000 0.000000000 -1.000000000
8 0.000000000 -1.000000000 -0.250000000
9 0.000000000 -1.000000000 0.250000000
10 0.250000000 1.000000000 0.000000000
11 -0.250000000 -1.000000000 0.000000000
12 0.000000000 0.250000000 1.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.250000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.481377 [THz] = 216.195467 [cm-1]
freq ( 2) = 6.670031 [THz] = 222.488274 [cm-1]
freq ( 3) = 8.841775 [THz] = 294.929884 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 216.2 [cm-1] --> A_1 D_1 S_1
freq ( 2 - 2) = 222.5 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 294.9 [cm-1] --> B_1 D_3 S_3
Calculation of q = 1.0000000 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 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 1.00000 0.50000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.87500 0.62500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.75000 0.75000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.62500 0.87500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.50000 0.00000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 1.00000 0.75000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.87500 0.87500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.75000 1.00000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.62500 0.12500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.50000 0.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 1.37500 0.37500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 1.25000 0.50000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 1.00000 1.00000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.87500 1.12500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.75000 0.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.62500 0.37500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.50000 0.50000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 1.00000 1.25000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.87500 0.37500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.75000 0.50000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 1.00000 -0.50000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.75000 1.00000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.62500 0.12500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.50000 0.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.75000 0.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.62500 0.37500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.50000 0.50000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.75000 -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 0.00000 0.00000 0.25000
Possibly too few bands at point 60 1.00000 0.50000 0.25000
Possibly too few bands at point 61 0.12500 -0.12500 0.37500
Possibly too few bands at point 62 1.12500 0.37500 0.37500
Possibly too few bands at point 63 0.12500 0.12500 -0.37500
Possibly too few bands at point 64 1.12500 0.62500 -0.37500
Possibly too few bands at point 65 0.25000 -0.25000 0.50000
Possibly too few bands at point 66 1.25000 0.25000 0.50000
Possibly too few bands at point 67 0.25000 0.25000 -0.50000
Possibly too few bands at point 68 1.25000 0.75000 -0.50000
Possibly too few bands at point 69 -0.62500 0.62500 -0.37500
Possibly too few bands at point 70 0.37500 1.12500 -0.37500
Possibly too few bands at point 71 -0.62500 -0.62500 0.37500
Possibly too few bands at point 72 0.37500 -0.12500 0.37500
Possibly too few bands at point 73 -0.50000 0.50000 -0.25000
Possibly too few bands at point 74 0.50000 1.00000 -0.25000
Possibly too few bands at point 75 -0.50000 -0.50000 0.25000
Possibly too few bands at point 76 0.50000 0.00000 0.25000
Possibly too few bands at point 77 -0.37500 0.37500 -0.12500
Possibly too few bands at point 78 0.62500 0.87500 -0.12500
Possibly too few bands at point 79 -0.37500 -0.37500 0.12500
Possibly too few bands at point 80 0.62500 0.12500 0.12500
Possibly too few bands at point 81 -0.25000 0.25000 0.00000
Possibly too few bands at point 82 0.75000 0.75000 0.00000
Possibly too few bands at point 83 -0.25000 -0.25000 0.00000
Possibly too few bands at point 84 0.75000 0.25000 0.00000
Possibly too few bands at point 85 0.00000 0.00000 0.50000
Possibly too few bands at point 86 1.00000 0.50000 0.50000
Possibly too few bands at point 87 0.12500 -0.12500 0.62500
Possibly too few bands at point 88 1.12500 0.37500 0.62500
Possibly too few bands at point 89 0.12500 0.12500 -0.62500
Possibly too few bands at point 90 1.12500 0.62500 -0.62500
Possibly too few bands at point 91 -0.75000 0.75000 -0.25000
Possibly too few bands at point 92 0.25000 1.25000 -0.25000
Possibly too few bands at point 93 -0.75000 -0.75000 0.25000
Possibly too few bands at point 94 0.25000 -0.25000 0.25000
Possibly too few bands at point 95 -0.62500 0.62500 -0.12500
Possibly too few bands at point 96 0.37500 1.12500 -0.12500
Possibly too few bands at point 97 -0.62500 -0.62500 0.12500
Possibly too few bands at point 98 0.37500 -0.12500 0.12500
Possibly too few bands at point 99 -0.50000 0.50000 0.00000
Possibly too few bands at point 100 0.50000 1.00000 0.00000
Possibly too few bands at point 101 -0.50000 -0.50000 0.00000
Possibly too few bands at point 102 0.50000 0.00000 0.00000
Possibly too few bands at point 103 0.00000 0.00000 0.75000
Possibly too few bands at point 104 1.00000 0.50000 0.75000
Possibly too few bands at point 105 -0.87500 0.87500 -0.12500
Possibly too few bands at point 106 0.12500 1.37500 -0.12500
Possibly too few bands at point 107 -0.87500 -0.87500 0.12500
Possibly too few bands at point 108 0.12500 -0.37500 0.12500
Possibly too few bands at point 109 -0.75000 0.75000 0.00000
Possibly too few bands at point 110 0.25000 1.25000 0.00000
Possibly too few bands at point 111 -0.75000 -0.75000 0.00000
Possibly too few bands at point 112 0.25000 -0.25000 0.00000
Possibly too few bands at point 113 0.00000 0.00000 -1.00000
Possibly too few bands at point 114 1.00000 0.50000 -1.00000
Possibly too few bands at point 115 -0.25000 -0.50000 0.00000
Possibly too few bands at point 116 0.75000 0.00000 0.00000
Possibly too few bands at point 117 0.25000 0.00000 0.50000
Possibly too few bands at point 118 1.25000 0.50000 0.50000
Possibly too few bands at point 119 0.00000 0.25000 -0.50000
Possibly too few bands at point 120 1.00000 0.75000 -0.50000
Possibly too few bands at point 121 0.00000 -0.25000 -0.50000
Possibly too few bands at point 122 1.00000 0.25000 -0.50000
Possibly too few bands at point 123 0.62500 0.37500 -0.87500
Possibly too few bands at point 124 1.62500 0.87500 -0.87500
Possibly too few bands at point 125 -0.62500 0.87500 -0.37500
Possibly too few bands at point 126 0.37500 1.37500 -0.37500
Possibly too few bands at point 127 -0.62500 -0.87500 0.37500
Possibly too few bands at point 128 0.37500 -0.37500 0.37500
Possibly too few bands at point 129 0.87500 -0.62500 0.37500
Possibly too few bands at point 130 1.87500 -0.12500 0.37500
Possibly too few bands at point 131 -0.87500 0.62500 0.37500
Possibly too few bands at point 132 0.12500 1.12500 0.37500
Possibly too few bands at point 133 0.50000 0.25000 -0.75000
Possibly too few bands at point 134 1.50000 0.75000 -0.75000
Possibly too few bands at point 135 0.75000 -0.50000 0.25000
Possibly too few bands at point 136 1.75000 0.00000 0.25000
Possibly too few bands at point 137 -0.75000 0.50000 0.25000
Possibly too few bands at point 138 0.25000 1.00000 0.25000
Possibly too few bands at point 139 0.75000 0.25000 -1.00000
Possibly too few bands at point 140 1.75000 0.75000 -1.00000
Possibly too few bands at point 141 -0.75000 1.00000 -0.25000
Possibly too few bands at point 142 0.25000 1.50000 -0.25000
Possibly too few bands at point 143 1.00000 -0.75000 0.25000
Possibly too few bands at point 144 2.00000 -0.25000 0.25000
Possibly too few bands at point 145 -1.00000 0.75000 0.25000
Possibly too few bands at point 146 0.00000 1.25000 0.25000
Possibly too few bands at point 147 0.62500 0.12500 -0.87500
Possibly too few bands at point 148 1.62500 0.62500 -0.87500
Possibly too few bands at point 149 -0.62500 0.87500 -0.12500
Possibly too few bands at point 150 0.37500 1.37500 -0.12500
Possibly too few bands at point 151 -0.62500 -0.87500 0.12500
Possibly too few bands at point 152 0.37500 -0.37500 0.12500
Possibly too few bands at point 153 0.87500 -0.62500 0.12500
Possibly too few bands at point 154 1.87500 -0.12500 0.12500
Possibly too few bands at point 155 -0.87500 0.62500 0.12500
Possibly too few bands at point 156 0.12500 1.12500 0.12500
Possibly too few bands at point 157 -0.50000 0.75000 0.00000
Possibly too few bands at point 158 0.50000 1.25000 0.00000
Possibly too few bands at point 159 -0.50000 -0.75000 0.00000
Possibly too few bands at point 160 0.50000 -0.25000 0.00000
Possibly too few bands at point 161 0.75000 -0.50000 0.00000
Possibly too few bands at point 162 1.75000 0.00000 0.00000
Possibly too few bands at point 163 -0.75000 0.50000 0.00000
Possibly too few bands at point 164 0.25000 1.00000 0.00000
Possibly too few bands at point 165 0.25000 0.00000 -1.00000
Possibly too few bands at point 166 1.25000 0.50000 -1.00000
Possibly too few bands at point 167 0.00000 0.25000 1.00000
Possibly too few bands at point 168 1.00000 0.75000 1.00000
Possibly too few bands at point 169 0.00000 -0.25000 1.00000
Possibly too few bands at point 170 1.00000 0.25000 1.00000
Possibly too few bands at point 171 0.00000 0.50000 1.00000
Possibly too few bands at point 172 1.00000 1.00000 1.00000
Possibly too few bands at point 173 0.00000 -0.50000 1.00000
Possibly too few bands at point 174 1.00000 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 = ( 1.0000000 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= 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 : 0.62s CPU 0.66s WALL
Number of q in the star = 6
List of q in the star:
1 1.000000000 0.500000000 0.000000000
2 1.000000000 -0.500000000 0.000000000
3 -1.000000000 0.000000000 0.500000000
4 -1.000000000 0.000000000 -0.500000000
5 -0.500000000 0.000000000 -1.000000000
6 0.500000000 0.000000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.500000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.453909 [THz] = 215.279215 [cm-1]
freq ( 2) = 7.608237 [THz] = 253.783484 [cm-1]
freq ( 3) = 7.608237 [THz] = 253.783484 [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) = 253.8 [cm-1] --> E X_5 W_3
Calculation of q = 1.0000000 0.7500000 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= 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 1.00000 0.75000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.87500 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 1.00000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.62500 1.12500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.50000 0.25000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 1.00000 1.00000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.87500 1.12500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.75000 1.25000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.62500 0.37500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.50000 0.50000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 1.37500 0.62500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 1.25000 0.75000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 1.00000 1.25000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.87500 1.37500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.75000 0.50000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.62500 0.62500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.50000 0.75000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 1.00000 1.50000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.87500 0.62500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.75000 0.75000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 1.00000 -0.25000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.75000 1.25000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.62500 0.37500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.50000 0.50000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.75000 0.50000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.62500 0.62500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.50000 0.75000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.75000 -0.25000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.50000 -0.25000 0.00000
Possibly too few bands at point 59 0.12500 -0.12500 0.12500
Possibly too few bands at point 60 1.12500 0.62500 0.12500
Possibly too few bands at point 61 0.25000 -0.25000 0.25000
Possibly too few bands at point 62 1.25000 0.50000 0.25000
Possibly too few bands at point 63 0.37500 -0.37500 0.37500
Possibly too few bands at point 64 1.37500 0.37500 0.37500
Possibly too few bands at point 65 0.00000 -0.25000 0.00000
Possibly too few bands at point 66 1.00000 0.50000 0.00000
Possibly too few bands at point 67 0.00000 0.00000 0.25000
Possibly too few bands at point 68 1.00000 0.75000 0.25000
Possibly too few bands at point 69 -0.25000 0.00000 0.00000
Possibly too few bands at point 70 0.75000 0.75000 0.00000
Possibly too few bands at point 71 0.12500 -0.37500 0.12500
Possibly too few bands at point 72 1.12500 0.37500 0.12500
Possibly too few bands at point 73 0.12500 -0.12500 0.37500
Possibly too few bands at point 74 1.12500 0.62500 0.37500
Possibly too few bands at point 75 0.12500 0.12500 -0.37500
Possibly too few bands at point 76 1.12500 0.87500 -0.37500
Possibly too few bands at point 77 -0.37500 -0.12500 0.12500
Possibly too few bands at point 78 0.62500 0.62500 0.12500
Possibly too few bands at point 79 0.37500 0.12500 0.12500
Possibly too few bands at point 80 1.37500 0.87500 0.12500
Possibly too few bands at point 81 0.25000 -0.50000 0.25000
Possibly too few bands at point 82 1.25000 0.25000 0.25000
Possibly too few bands at point 83 0.25000 -0.25000 0.50000
Possibly too few bands at point 84 1.25000 0.50000 0.50000
Possibly too few bands at point 85 0.25000 0.25000 -0.50000
Possibly too few bands at point 86 1.25000 1.00000 -0.50000
Possibly too few bands at point 87 -0.50000 -0.25000 0.25000
Possibly too few bands at point 88 0.50000 0.50000 0.25000
Possibly too few bands at point 89 0.50000 0.25000 0.25000
Possibly too few bands at point 90 1.50000 1.00000 0.25000
Possibly too few bands at point 91 -0.62500 0.37500 -0.62500
Possibly too few bands at point 92 0.37500 1.12500 -0.62500
Possibly too few bands at point 93 -0.62500 0.62500 -0.37500
Possibly too few bands at point 94 0.37500 1.37500 -0.37500
Possibly too few bands at point 95 -0.62500 -0.62500 0.37500
Possibly too few bands at point 96 0.37500 0.12500 0.37500
Possibly too few bands at point 97 0.37500 0.62500 -0.62500
Possibly too few bands at point 98 1.37500 1.37500 -0.62500
Possibly too few bands at point 99 -0.37500 -0.62500 -0.62500
Possibly too few bands at point 100 0.62500 0.12500 -0.62500
Possibly too few bands at point 101 -0.50000 0.25000 -0.50000
Possibly too few bands at point 102 0.50000 1.00000 -0.50000
Possibly too few bands at point 103 -0.50000 0.50000 -0.25000
Possibly too few bands at point 104 0.50000 1.25000 -0.25000
Possibly too few bands at point 105 -0.50000 -0.50000 0.25000
Possibly too few bands at point 106 0.50000 0.25000 0.25000
Possibly too few bands at point 107 0.25000 0.50000 -0.50000
Possibly too few bands at point 108 1.25000 1.25000 -0.50000
Possibly too few bands at point 109 -0.25000 -0.50000 -0.50000
Possibly too few bands at point 110 0.75000 0.25000 -0.50000
Possibly too few bands at point 111 -0.37500 0.12500 -0.37500
Possibly too few bands at point 112 0.62500 0.87500 -0.37500
Possibly too few bands at point 113 -0.37500 0.37500 -0.12500
Possibly too few bands at point 114 0.62500 1.12500 -0.12500
Possibly too few bands at point 115 -0.37500 -0.37500 0.12500
Possibly too few bands at point 116 0.62500 0.37500 0.12500
Possibly too few bands at point 117 0.12500 0.37500 -0.37500
Possibly too few bands at point 118 1.12500 1.12500 -0.37500
Possibly too few bands at point 119 -0.12500 -0.37500 -0.37500
Possibly too few bands at point 120 0.87500 0.37500 -0.37500
Possibly too few bands at point 121 -0.25000 0.25000 0.00000
Possibly too few bands at point 122 0.75000 1.00000 0.00000
Possibly too few bands at point 123 -0.25000 -0.25000 0.00000
Possibly too few bands at point 124 0.75000 0.50000 0.00000
Possibly too few bands at point 125 0.00000 0.25000 -0.25000
Possibly too few bands at point 126 1.00000 1.00000 -0.25000
Possibly too few bands at point 127 0.00000 -0.25000 -0.25000
Possibly too few bands at point 128 1.00000 0.50000 -0.25000
Possibly too few bands at point 129 0.00000 -0.50000 0.00000
Possibly too few bands at point 130 1.00000 0.25000 0.00000
Possibly too few bands at point 131 0.00000 0.00000 0.50000
Possibly too few bands at point 132 1.00000 0.75000 0.50000
Possibly too few bands at point 133 -0.50000 0.00000 0.00000
Possibly too few bands at point 134 0.50000 0.75000 0.00000
Possibly too few bands at point 135 0.12500 -0.62500 0.12500
Possibly too few bands at point 136 1.12500 0.12500 0.12500
Possibly too few bands at point 137 0.12500 -0.12500 0.62500
Possibly too few bands at point 138 1.12500 0.62500 0.62500
Possibly too few bands at point 139 0.12500 0.12500 -0.62500
Possibly too few bands at point 140 1.12500 0.87500 -0.62500
Possibly too few bands at point 141 -0.62500 -0.12500 0.12500
Possibly too few bands at point 142 0.37500 0.62500 0.12500
Possibly too few bands at point 143 0.62500 0.12500 0.12500
Possibly too few bands at point 144 1.62500 0.87500 0.12500
Possibly too few bands at point 145 -0.75000 0.25000 -0.75000
Possibly too few bands at point 146 0.25000 1.00000 -0.75000
Possibly too few bands at point 147 -0.75000 0.75000 -0.25000
Possibly too few bands at point 148 0.25000 1.50000 -0.25000
Possibly too few bands at point 149 -0.75000 -0.75000 0.25000
Possibly too few bands at point 150 0.25000 0.00000 0.25000
Possibly too few bands at point 151 0.25000 0.75000 -0.75000
Possibly too few bands at point 152 1.25000 1.50000 -0.75000
Possibly too few bands at point 153 -0.25000 -0.75000 -0.75000
Possibly too few bands at point 154 0.75000 0.00000 -0.75000
Possibly too few bands at point 155 -0.62500 0.12500 -0.62500
Possibly too few bands at point 156 0.37500 0.87500 -0.62500
Possibly too few bands at point 157 -0.62500 0.62500 -0.12500
Possibly too few bands at point 158 0.37500 1.37500 -0.12500
Possibly too few bands at point 159 -0.62500 -0.62500 0.12500
Possibly too few bands at point 160 0.37500 0.12500 0.12500
Possibly too few bands at point 161 0.12500 0.62500 -0.62500
Possibly too few bands at point 162 1.12500 1.37500 -0.62500
Possibly too few bands at point 163 -0.12500 -0.62500 -0.62500
Possibly too few bands at point 164 0.87500 0.12500 -0.62500
Possibly too few bands at point 165 -0.50000 0.50000 0.00000
Possibly too few bands at point 166 0.50000 1.25000 0.00000
Possibly too few bands at point 167 -0.50000 -0.50000 0.00000
Possibly too few bands at point 168 0.50000 0.25000 0.00000
Possibly too few bands at point 169 0.00000 0.50000 -0.50000
Possibly too few bands at point 170 1.00000 1.25000 -0.50000
Possibly too few bands at point 171 0.00000 -0.50000 -0.50000
Possibly too few bands at point 172 1.00000 0.25000 -0.50000
Possibly too few bands at point 173 0.00000 -0.75000 0.00000
Possibly too few bands at point 174 1.00000 0.00000 0.00000
Possibly too few bands at point 175 0.00000 0.00000 0.75000
Possibly too few bands at point 176 1.00000 0.75000 0.75000
Possibly too few bands at point 177 -0.75000 0.00000 0.00000
Possibly too few bands at point 178 0.25000 0.75000 0.00000
Possibly too few bands at point 179 -0.87500 0.12500 -0.87500
Possibly too few bands at point 180 0.12500 0.87500 -0.87500
Possibly too few bands at point 181 -0.87500 0.87500 -0.12500
Possibly too few bands at point 182 0.12500 1.62500 -0.12500
Possibly too few bands at point 183 -0.87500 -0.87500 0.12500
Possibly too few bands at point 184 0.12500 -0.12500 0.12500
Possibly too few bands at point 185 0.12500 0.87500 -0.87500
Possibly too few bands at point 186 1.12500 1.62500 -0.87500
Possibly too few bands at point 187 -0.12500 -0.87500 -0.87500
Possibly too few bands at point 188 0.87500 -0.12500 -0.87500
Possibly too few bands at point 189 -0.75000 0.75000 0.00000
Possibly too few bands at point 190 0.25000 1.50000 0.00000
Possibly too few bands at point 191 -0.75000 -0.75000 0.00000
Possibly too few bands at point 192 0.25000 0.00000 0.00000
Possibly too few bands at point 193 0.00000 0.75000 -0.75000
Possibly too few bands at point 194 1.00000 1.50000 -0.75000
Possibly too few bands at point 195 0.00000 -0.75000 -0.75000
Possibly too few bands at point 196 1.00000 0.00000 -0.75000
Possibly too few bands at point 197 0.00000 0.00000 -1.00000
Possibly too few bands at point 198 1.00000 0.75000 -1.00000
Possibly too few bands at point 199 1.00000 0.00000 0.00000
Possibly too few bands at point 200 2.00000 0.75000 0.00000
Possibly too few bands at point 201 0.00000 -0.50000 0.25000
Possibly too few bands at point 202 1.00000 0.25000 0.25000
Possibly too few bands at point 203 -0.25000 -0.50000 0.00000
Possibly too few bands at point 204 0.75000 0.25000 0.00000
Possibly too few bands at point 205 0.25000 0.00000 0.50000
Possibly too few bands at point 206 1.25000 0.75000 0.50000
Possibly too few bands at point 207 -0.50000 0.00000 0.25000
Possibly too few bands at point 208 0.50000 0.75000 0.25000
Possibly too few bands at point 209 0.00000 0.25000 -0.50000
Possibly too few bands at point 210 1.00000 1.00000 -0.50000
Possibly too few bands at point 211 0.00000 -0.25000 -0.50000
Possibly too few bands at point 212 1.00000 0.50000 -0.50000
Possibly too few bands at point 213 0.50000 -0.25000 0.00000
Possibly too few bands at point 214 1.50000 0.50000 0.00000
Possibly too few bands at point 215 -0.50000 0.25000 0.00000
Possibly too few bands at point 216 0.50000 1.00000 0.00000
Possibly too few bands at point 217 0.00000 0.50000 -0.25000
Possibly too few bands at point 218 1.00000 1.25000 -0.25000
Possibly too few bands at point 219 -0.87500 0.37500 -0.62500
Possibly too few bands at point 220 0.12500 1.12500 -0.62500
Possibly too few bands at point 221 0.62500 0.37500 -0.87500
Possibly too few bands at point 222 1.62500 1.12500 -0.87500
Possibly too few bands at point 223 -0.62500 0.87500 -0.37500
Possibly too few bands at point 224 0.37500 1.62500 -0.37500
Possibly too few bands at point 225 -0.62500 -0.87500 0.37500
Possibly too few bands at point 226 0.37500 -0.12500 0.37500
Possibly too few bands at point 227 0.37500 0.87500 -0.62500
Possibly too few bands at point 228 1.37500 1.62500 -0.62500
Possibly too few bands at point 229 -0.37500 -0.87500 -0.62500
Possibly too few bands at point 230 0.62500 -0.12500 -0.62500
Possibly too few bands at point 231 0.87500 -0.62500 0.37500
Possibly too few bands at point 232 1.87500 0.12500 0.37500
Possibly too few bands at point 233 -0.87500 0.62500 0.37500
Possibly too few bands at point 234 0.12500 1.37500 0.37500
Possibly too few bands at point 235 -0.37500 0.62500 0.87500
Possibly too few bands at point 236 0.62500 1.37500 0.87500
Possibly too few bands at point 237 0.37500 -0.62500 -0.87500
Possibly too few bands at point 238 1.37500 0.12500 -0.87500
Possibly too few bands at point 239 0.87500 -0.37500 0.62500
Possibly too few bands at point 240 1.87500 0.37500 0.62500
Possibly too few bands at point 241 -0.75000 0.25000 -0.50000
Possibly too few bands at point 242 0.25000 1.00000 -0.50000
Possibly too few bands at point 243 0.50000 0.25000 -0.75000
Possibly too few bands at point 244 1.50000 1.00000 -0.75000
Possibly too few bands at point 245 0.25000 0.75000 -0.50000
Possibly too few bands at point 246 1.25000 1.50000 -0.50000
Possibly too few bands at point 247 0.75000 -0.50000 0.25000
Possibly too few bands at point 248 1.75000 0.25000 0.25000
Possibly too few bands at point 249 -0.75000 0.50000 0.25000
Possibly too few bands at point 250 0.25000 1.25000 0.25000
Possibly too few bands at point 251 -1.00000 0.25000 -0.75000
Possibly too few bands at point 252 0.00000 1.00000 -0.75000
Possibly too few bands at point 253 0.75000 0.25000 -1.00000
Possibly too few bands at point 254 1.75000 1.00000 -1.00000
Possibly too few bands at point 255 -0.75000 1.00000 -0.25000
Possibly too few bands at point 256 0.25000 1.75000 -0.25000
Possibly too few bands at point 257 0.25000 1.00000 -0.75000
Possibly too few bands at point 258 1.25000 1.75000 -0.75000
Possibly too few bands at point 259 1.00000 -0.75000 0.25000
Possibly too few bands at point 260 2.00000 0.00000 0.25000
Possibly too few bands at point 261 -1.00000 0.75000 0.25000
Possibly too few bands at point 262 0.00000 1.50000 0.25000
Possibly too few bands at point 263 -0.25000 0.75000 1.00000
Possibly too few bands at point 264 0.75000 1.50000 1.00000
Possibly too few bands at point 265 0.25000 -0.75000 -1.00000
Possibly too few bands at point 266 1.25000 0.00000 -1.00000
Possibly too few bands at point 267 1.00000 -0.25000 0.75000
Possibly too few bands at point 268 2.00000 0.50000 0.75000
Possibly too few bands at point 269 -0.87500 0.12500 -0.62500
Possibly too few bands at point 270 0.12500 0.87500 -0.62500
Possibly too few bands at point 271 0.62500 0.12500 -0.87500
Possibly too few bands at point 272 1.62500 0.87500 -0.87500
Possibly too few bands at point 273 -0.62500 0.87500 -0.12500
Possibly too few bands at point 274 0.37500 1.62500 -0.12500
Possibly too few bands at point 275 -0.62500 -0.87500 0.12500
Possibly too few bands at point 276 0.37500 -0.12500 0.12500
Possibly too few bands at point 277 0.12500 0.87500 -0.62500
Possibly too few bands at point 278 1.12500 1.62500 -0.62500
Possibly too few bands at point 279 -0.12500 -0.87500 -0.62500
Possibly too few bands at point 280 0.87500 -0.12500 -0.62500
Possibly too few bands at point 281 0.87500 -0.62500 0.12500
Possibly too few bands at point 282 1.87500 0.12500 0.12500
Possibly too few bands at point 283 -0.87500 0.62500 0.12500
Possibly too few bands at point 284 0.12500 1.37500 0.12500
Possibly too few bands at point 285 -0.12500 0.62500 0.87500
Possibly too few bands at point 286 0.87500 1.37500 0.87500
Possibly too few bands at point 287 0.12500 -0.62500 -0.87500
Possibly too few bands at point 288 1.12500 0.12500 -0.87500
Possibly too few bands at point 289 0.87500 -0.12500 0.62500
Possibly too few bands at point 290 1.87500 0.62500 0.62500
Possibly too few bands at point 291 -0.75000 0.00000 -0.50000
Possibly too few bands at point 292 0.25000 0.75000 -0.50000
Possibly too few bands at point 293 -0.50000 0.75000 0.00000
Possibly too few bands at point 294 0.50000 1.50000 0.00000
Possibly too few bands at point 295 -0.50000 -0.75000 0.00000
Possibly too few bands at point 296 0.50000 0.00000 0.00000
Possibly too few bands at point 297 0.00000 0.75000 -0.50000
Possibly too few bands at point 298 1.00000 1.50000 -0.50000
Possibly too few bands at point 299 0.00000 -0.75000 -0.50000
Possibly too few bands at point 300 1.00000 0.00000 -0.50000
Possibly too few bands at point 301 0.75000 -0.50000 0.00000
Possibly too few bands at point 302 1.75000 0.25000 0.00000
Possibly too few bands at point 303 -0.75000 0.50000 0.00000
Possibly too few bands at point 304 0.25000 1.25000 0.00000
Possibly too few bands at point 305 0.00000 0.50000 0.75000
Possibly too few bands at point 306 1.00000 1.25000 0.75000
Possibly too few bands at point 307 0.00000 -0.50000 -0.75000
Possibly too few bands at point 308 1.00000 0.25000 -0.75000
Possibly too few bands at point 309 0.00000 1.00000 0.25000
Possibly too few bands at point 310 1.00000 1.75000 0.25000
Possibly too few bands at point 311 0.25000 0.00000 -1.00000
Possibly too few bands at point 312 1.25000 0.75000 -1.00000
Possibly too few bands at point 313 1.00000 0.00000 0.25000
Possibly too few bands at point 314 2.00000 0.75000 0.25000
Possibly too few bands at point 315 0.00000 0.25000 1.00000
Possibly too few bands at point 316 1.00000 1.00000 1.00000
Possibly too few bands at point 317 0.00000 -0.25000 1.00000
Possibly too few bands at point 318 1.00000 0.50000 1.00000
Possibly too few bands at point 319 -1.00000 -0.25000 0.00000
Possibly too few bands at point 320 0.00000 0.50000 0.00000
Possibly too few bands at point 321 1.00000 0.25000 0.00000
Possibly too few bands at point 322 2.00000 1.00000 0.00000
Possibly too few bands at point 323 0.00000 1.00000 0.50000
Possibly too few bands at point 324 1.00000 1.75000 0.50000
Possibly too few bands at point 325 0.00000 0.50000 1.00000
Possibly too few bands at point 326 1.00000 1.25000 1.00000
Possibly too few bands at point 327 0.00000 -0.50000 1.00000
Possibly too few bands at point 328 1.00000 0.25000 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 = ( 1.0000000 0.7500000 0.0000000 )
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 : 0.63s CPU 0.67s WALL
Number of q in the star = 12
List of q in the star:
1 1.000000000 0.750000000 0.000000000
2 0.000000000 -0.750000000 -1.000000000
3 1.000000000 -0.750000000 0.000000000
4 -1.000000000 0.000000000 0.750000000
5 -1.000000000 0.000000000 -0.750000000
6 -0.750000000 0.000000000 -1.000000000
7 0.750000000 0.000000000 -1.000000000
8 0.000000000 -1.000000000 -0.750000000
9 0.000000000 -1.000000000 0.750000000
10 0.750000000 1.000000000 0.000000000
11 -0.750000000 -1.000000000 0.000000000
12 0.000000000 0.750000000 1.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.750000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.481362 [THz] = 216.194975 [cm-1]
freq ( 2) = 6.670012 [THz] = 222.487636 [cm-1]
freq ( 3) = 8.841733 [THz] = 294.928453 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 216.2 [cm-1] --> A_1 D_1 S_1
freq ( 2 - 2) = 222.5 [cm-1] --> B_1 D_3 S_3
freq ( 3 - 3) = 294.9 [cm-1] --> B_2 D_4 S_4
Calculation of q = 1.0000000 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 30 434 434 168
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= 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 1.00000 1.00000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.87500 1.12500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.75000 1.25000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.62500 1.37500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.50000 0.50000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 1.00000 1.25000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.87500 1.37500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.75000 1.50000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.62500 0.62500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.50000 0.75000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 1.37500 0.87500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 1.25000 1.00000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 1.00000 1.50000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.87500 1.62500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.75000 0.75000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.62500 0.87500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.50000 1.00000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 1.00000 1.75000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.87500 0.87500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.75000 1.00000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 1.00000 0.00000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.75000 1.50000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.62500 0.62500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.50000 0.75000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.75000 0.75000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.62500 0.87500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.50000 1.00000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.75000 0.00000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.50000 0.00000 0.00000
Possibly too few bands at point 59 0.00000 0.00000 0.25000
Possibly too few bands at point 60 1.00000 1.00000 0.25000
Possibly too few bands at point 61 -0.12500 0.12500 0.37500
Possibly too few bands at point 62 0.87500 1.12500 0.37500
Possibly too few bands at point 63 -0.25000 0.25000 0.50000
Possibly too few bands at point 64 0.75000 1.25000 0.50000
Possibly too few bands at point 65 0.62500 -0.62500 -0.37500
Possibly too few bands at point 66 1.62500 0.37500 -0.37500
Possibly too few bands at point 67 0.50000 -0.50000 -0.25000
Possibly too few bands at point 68 1.50000 0.50000 -0.25000
Possibly too few bands at point 69 0.37500 -0.37500 -0.12500
Possibly too few bands at point 70 1.37500 0.62500 -0.12500
Possibly too few bands at point 71 0.25000 -0.25000 0.00000
Possibly too few bands at point 72 1.25000 0.75000 0.00000
Possibly too few bands at point 73 0.00000 0.00000 0.50000
Possibly too few bands at point 74 1.00000 1.00000 0.50000
Possibly too few bands at point 75 -0.12500 0.12500 0.62500
Possibly too few bands at point 76 0.87500 1.12500 0.62500
Possibly too few bands at point 77 0.75000 -0.75000 -0.25000
Possibly too few bands at point 78 1.75000 0.25000 -0.25000
Possibly too few bands at point 79 0.62500 -0.62500 -0.12500
Possibly too few bands at point 80 1.62500 0.37500 -0.12500
Possibly too few bands at point 81 0.50000 -0.50000 0.00000
Possibly too few bands at point 82 1.50000 0.50000 0.00000
Possibly too few bands at point 83 0.00000 0.00000 0.75000
Possibly too few bands at point 84 1.00000 1.00000 0.75000
Possibly too few bands at point 85 0.87500 -0.87500 -0.12500
Possibly too few bands at point 86 1.87500 0.12500 -0.12500
Possibly too few bands at point 87 0.75000 -0.75000 0.00000
Possibly too few bands at point 88 1.75000 0.25000 0.00000
Possibly too few bands at point 89 0.00000 0.00000 -1.00000
Possibly too few bands at point 90 1.00000 1.00000 -1.00000
Possibly too few bands at point 91 -0.25000 0.00000 0.50000
Possibly too few bands at point 92 0.75000 1.00000 0.50000
Possibly too few bands at point 93 -0.50000 0.00000 0.25000
Possibly too few bands at point 94 0.50000 1.00000 0.25000
Possibly too few bands at point 95 0.62500 -0.87500 -0.37500
Possibly too few bands at point 96 1.62500 0.12500 -0.37500
Possibly too few bands at point 97 0.37500 0.87500 -0.62500
Possibly too few bands at point 98 1.37500 1.87500 -0.62500
Possibly too few bands at point 99 0.25000 0.75000 -0.50000
Possibly too few bands at point 100 1.25000 1.75000 -0.50000
Possibly too few bands at point 101 0.75000 -1.00000 -0.25000
Possibly too few bands at point 102 1.75000 0.00000 -0.25000
Possibly too few bands at point 103 0.25000 1.00000 -0.75000
Possibly too few bands at point 104 1.25000 2.00000 -0.75000
Possibly too few bands at point 105 0.62500 -0.87500 -0.12500
Possibly too few bands at point 106 1.62500 0.12500 -0.12500
Possibly too few bands at point 107 0.12500 0.87500 -0.62500
Possibly too few bands at point 108 1.12500 1.87500 -0.62500
Possibly too few bands at point 109 0.50000 -0.75000 0.00000
Possibly too few bands at point 110 1.50000 0.25000 0.00000
Possibly too few bands at point 111 0.00000 0.75000 -0.50000
Possibly too few bands at point 112 1.00000 1.75000 -0.50000
Possibly too few bands at point 113 -0.25000 0.00000 -1.00000
Possibly too few bands at point 114 0.75000 1.00000 -1.00000
Possibly too few bands at point 115 1.00000 0.00000 0.25000
Possibly too few bands at point 116 2.00000 1.00000 0.25000
Possibly too few bands at point 117 1.00000 0.00000 0.50000
Possibly too few bands at point 118 2.00000 1.00000 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 = ( 1.0000000 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 : 0.64s CPU 0.68s WALL
Number of q in the star = 3
List of q in the star:
1 1.000000000 1.000000000 0.000000000
2 1.000000000 0.000000000 1.000000000
3 0.000000000 -1.000000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.062728 [THz] = 202.230827 [cm-1]
freq ( 2) = 6.062728 [THz] = 202.230827 [cm-1]
freq ( 3) = 9.881073 [THz] = 329.597120 [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 = 0.7500000 0.7500000 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= 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 0.75000 0.75000 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 0.50000 1.00000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.37500 1.12500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.25000 0.25000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.75000 1.00000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.62500 1.12500 -0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.50000 1.25000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.37500 0.37500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.25000 0.50000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 1.12500 0.62500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 1.00000 0.75000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.75000 1.25000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.62500 1.37500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.50000 0.50000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.37500 0.62500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.25000 0.75000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.75000 1.50000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.62500 0.62500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.50000 0.75000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.75000 -0.25000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.50000 1.25000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.37500 0.37500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.25000 0.50000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.50000 0.50000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.37500 0.62500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.25000 0.75000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.50000 -0.25000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.25000 -0.25000 0.00000
Possibly too few bands at point 59 -0.12500 -0.12500 0.12500
Possibly too few bands at point 60 0.62500 0.62500 0.12500
Possibly too few bands at point 61 0.12500 0.12500 -0.12500
Possibly too few bands at point 62 0.87500 0.87500 -0.12500
Possibly too few bands at point 63 -0.25000 -0.25000 0.25000
Possibly too few bands at point 64 0.50000 0.50000 0.25000
Possibly too few bands at point 65 0.25000 0.25000 -0.25000
Possibly too few bands at point 66 1.00000 1.00000 -0.25000
Possibly too few bands at point 67 -0.37500 -0.37500 0.37500
Possibly too few bands at point 68 0.37500 0.37500 0.37500
Possibly too few bands at point 69 0.37500 0.37500 -0.37500
Possibly too few bands at point 70 1.12500 1.12500 -0.37500
Possibly too few bands at point 71 0.50000 0.50000 -0.50000
Possibly too few bands at point 72 1.25000 1.25000 -0.50000
Possibly too few bands at point 73 0.00000 -0.25000 0.00000
Possibly too few bands at point 74 0.75000 0.50000 0.00000
Possibly too few bands at point 75 0.00000 0.00000 0.25000
Possibly too few bands at point 76 0.75000 0.75000 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 0.12500
Possibly too few bands at point 79 0.12500 -0.37500 0.12500
Possibly too few bands at point 80 0.87500 0.37500 0.12500
Possibly too few bands at point 81 0.12500 0.37500 -0.12500
Possibly too few bands at point 82 0.87500 1.12500 -0.12500
Possibly too few bands at point 83 -0.12500 0.12500 0.37500
Possibly too few bands at point 84 0.62500 0.87500 0.37500
Possibly too few bands at point 85 0.12500 0.12500 0.37500
Possibly too few bands at point 86 0.87500 0.87500 0.37500
Possibly too few bands at point 87 -0.12500 -0.12500 0.37500
Possibly too few bands at point 88 0.62500 0.62500 0.37500
Possibly too few bands at point 89 -0.25000 -0.50000 0.25000
Possibly too few bands at point 90 0.50000 0.25000 0.25000
Possibly too few bands at point 91 0.25000 -0.50000 0.25000
Possibly too few bands at point 92 1.00000 0.25000 0.25000
Possibly too few bands at point 93 0.25000 0.50000 -0.25000
Possibly too few bands at point 94 1.00000 1.25000 -0.25000
Possibly too few bands at point 95 -0.25000 0.25000 0.50000
Possibly too few bands at point 96 0.50000 1.00000 0.50000
Possibly too few bands at point 97 0.25000 0.25000 0.50000
Possibly too few bands at point 98 1.00000 1.00000 0.50000
Possibly too few bands at point 99 -0.25000 -0.25000 0.50000
Possibly too few bands at point 100 0.50000 0.50000 0.50000
Possibly too few bands at point 101 0.62500 0.37500 -0.62500
Possibly too few bands at point 102 1.37500 1.12500 -0.62500
Possibly too few bands at point 103 -0.62500 0.37500 -0.62500
Possibly too few bands at point 104 0.12500 1.12500 -0.62500
Possibly too few bands at point 105 -0.62500 -0.37500 0.62500
Possibly too few bands at point 106 0.12500 0.37500 0.62500
Possibly too few bands at point 107 0.62500 -0.62500 -0.37500
Possibly too few bands at point 108 1.37500 0.12500 -0.37500
Possibly too few bands at point 109 -0.62500 -0.62500 -0.37500
Possibly too few bands at point 110 0.12500 0.12500 -0.37500
Possibly too few bands at point 111 0.62500 0.62500 -0.37500
Possibly too few bands at point 112 1.37500 1.37500 -0.37500
Possibly too few bands at point 113 0.50000 0.25000 -0.50000
Possibly too few bands at point 114 1.25000 1.00000 -0.50000
Possibly too few bands at point 115 -0.50000 0.25000 -0.50000
Possibly too few bands at point 116 0.25000 1.00000 -0.50000
Possibly too few bands at point 117 -0.50000 -0.25000 0.50000
Possibly too few bands at point 118 0.25000 0.50000 0.50000
Possibly too few bands at point 119 0.50000 -0.50000 -0.25000
Possibly too few bands at point 120 1.25000 0.25000 -0.25000
Possibly too few bands at point 121 -0.50000 -0.50000 -0.25000
Possibly too few bands at point 122 0.25000 0.25000 -0.25000
Possibly too few bands at point 123 0.50000 0.50000 -0.25000
Possibly too few bands at point 124 1.25000 1.25000 -0.25000
Possibly too few bands at point 125 0.37500 0.12500 -0.37500
Possibly too few bands at point 126 1.12500 0.87500 -0.37500
Possibly too few bands at point 127 -0.37500 0.12500 -0.37500
Possibly too few bands at point 128 0.37500 0.87500 -0.37500
Possibly too few bands at point 129 -0.37500 -0.12500 0.37500
Possibly too few bands at point 130 0.37500 0.62500 0.37500
Possibly too few bands at point 131 0.37500 -0.37500 -0.12500
Possibly too few bands at point 132 1.12500 0.37500 -0.12500
Possibly too few bands at point 133 -0.37500 -0.37500 -0.12500
Possibly too few bands at point 134 0.37500 0.37500 -0.12500
Possibly too few bands at point 135 0.37500 0.37500 -0.12500
Possibly too few bands at point 136 1.12500 1.12500 -0.12500
Possibly too few bands at point 137 -0.25000 0.00000 -0.25000
Possibly too few bands at point 138 0.50000 0.75000 -0.25000
Possibly too few bands at point 139 0.25000 -0.25000 0.00000
Possibly too few bands at point 140 1.00000 0.50000 0.00000
Possibly too few bands at point 141 -0.25000 -0.25000 0.00000
Possibly too few bands at point 142 0.50000 0.50000 0.00000
Possibly too few bands at point 143 0.25000 0.25000 0.00000
Possibly too few bands at point 144 1.00000 1.00000 0.00000
Possibly too few bands at point 145 0.00000 -0.50000 0.00000
Possibly too few bands at point 146 0.75000 0.25000 0.00000
Possibly too few bands at point 147 0.00000 0.00000 0.50000
Possibly too few bands at point 148 0.75000 0.75000 0.50000
Possibly too few bands at point 149 -0.12500 -0.62500 0.12500
Possibly too few bands at point 150 0.62500 0.12500 0.12500
Possibly too few bands at point 151 0.12500 -0.62500 0.12500
Possibly too few bands at point 152 0.87500 0.12500 0.12500
Possibly too few bands at point 153 0.12500 0.62500 -0.12500
Possibly too few bands at point 154 0.87500 1.37500 -0.12500
Possibly too few bands at point 155 -0.12500 0.12500 0.62500
Possibly too few bands at point 156 0.62500 0.87500 0.62500
Possibly too few bands at point 157 0.12500 0.12500 0.62500
Possibly too few bands at point 158 0.87500 0.87500 0.62500
Possibly too few bands at point 159 -0.12500 -0.12500 0.62500
Possibly too few bands at point 160 0.62500 0.62500 0.62500
Possibly too few bands at point 161 0.75000 0.25000 -0.75000
Possibly too few bands at point 162 1.50000 1.00000 -0.75000
Possibly too few bands at point 163 -0.75000 0.25000 -0.75000
Possibly too few bands at point 164 0.00000 1.00000 -0.75000
Possibly too few bands at point 165 -0.75000 -0.25000 0.75000
Possibly too few bands at point 166 0.00000 0.50000 0.75000
Possibly too few bands at point 167 0.75000 -0.75000 -0.25000
Possibly too few bands at point 168 1.50000 0.00000 -0.25000
Possibly too few bands at point 169 -0.75000 -0.75000 -0.25000
Possibly too few bands at point 170 0.00000 0.00000 -0.25000
Possibly too few bands at point 171 0.75000 0.75000 -0.25000
Possibly too few bands at point 172 1.50000 1.50000 -0.25000
Possibly too few bands at point 173 0.62500 0.12500 -0.62500
Possibly too few bands at point 174 1.37500 0.87500 -0.62500
Possibly too few bands at point 175 -0.62500 0.12500 -0.62500
Possibly too few bands at point 176 0.12500 0.87500 -0.62500
Possibly too few bands at point 177 -0.62500 -0.12500 0.62500
Possibly too few bands at point 178 0.12500 0.62500 0.62500
Possibly too few bands at point 179 0.62500 -0.62500 -0.12500
Possibly too few bands at point 180 1.37500 0.12500 -0.12500
Possibly too few bands at point 181 -0.62500 -0.62500 -0.12500
Possibly too few bands at point 182 0.12500 0.12500 -0.12500
Possibly too few bands at point 183 0.62500 0.62500 -0.12500
Possibly too few bands at point 184 1.37500 1.37500 -0.12500
Possibly too few bands at point 185 -0.50000 0.00000 -0.50000
Possibly too few bands at point 186 0.25000 0.75000 -0.50000
Possibly too few bands at point 187 0.50000 -0.50000 0.00000
Possibly too few bands at point 188 1.25000 0.25000 0.00000
Possibly too few bands at point 189 -0.50000 -0.50000 0.00000
Possibly too few bands at point 190 0.25000 0.25000 0.00000
Possibly too few bands at point 191 0.50000 0.50000 0.00000
Possibly too few bands at point 192 1.25000 1.25000 0.00000
Possibly too few bands at point 193 0.00000 -0.75000 0.00000
Possibly too few bands at point 194 0.75000 0.00000 0.00000
Possibly too few bands at point 195 0.00000 0.00000 0.75000
Possibly too few bands at point 196 0.75000 0.75000 0.75000
Possibly too few bands at point 197 0.87500 0.12500 -0.87500
Possibly too few bands at point 198 1.62500 0.87500 -0.87500
Possibly too few bands at point 199 -0.87500 0.12500 -0.87500
Possibly too few bands at point 200 -0.12500 0.87500 -0.87500
Possibly too few bands at point 201 -0.87500 -0.12500 0.87500
Possibly too few bands at point 202 -0.12500 0.62500 0.87500
Possibly too few bands at point 203 0.87500 -0.87500 -0.12500
Possibly too few bands at point 204 1.62500 -0.12500 -0.12500
Possibly too few bands at point 205 -0.87500 -0.87500 -0.12500
Possibly too few bands at point 206 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 207 0.87500 0.87500 -0.12500
Possibly too few bands at point 208 1.62500 1.62500 -0.12500
Possibly too few bands at point 209 -0.75000 0.00000 -0.75000
Possibly too few bands at point 210 0.00000 0.75000 -0.75000
Possibly too few bands at point 211 0.75000 -0.75000 0.00000
Possibly too few bands at point 212 1.50000 0.00000 0.00000
Possibly too few bands at point 213 -0.75000 -0.75000 0.00000
Possibly too few bands at point 214 0.00000 0.00000 0.00000
Possibly too few bands at point 215 0.75000 0.75000 0.00000
Possibly too few bands at point 216 1.50000 1.50000 0.00000
Possibly too few bands at point 217 0.00000 0.00000 -1.00000
Possibly too few bands at point 218 0.75000 0.75000 -1.00000
Possibly too few bands at point 219 -0.25000 -0.50000 0.00000
Possibly too few bands at point 220 0.50000 0.25000 0.00000
Possibly too few bands at point 221 0.25000 -0.50000 0.00000
Possibly too few bands at point 222 1.00000 0.25000 0.00000
Possibly too few bands at point 223 0.25000 0.50000 0.00000
Possibly too few bands at point 224 1.00000 1.25000 0.00000
Possibly too few bands at point 225 -0.25000 0.00000 0.50000
Possibly too few bands at point 226 0.50000 0.75000 0.50000
Possibly too few bands at point 227 -0.50000 0.00000 0.25000
Possibly too few bands at point 228 0.25000 0.75000 0.25000
Possibly too few bands at point 229 0.50000 0.00000 0.25000
Possibly too few bands at point 230 1.25000 0.75000 0.25000
Possibly too few bands at point 231 0.00000 0.25000 -0.50000
Possibly too few bands at point 232 0.75000 1.00000 -0.50000
Possibly too few bands at point 233 0.62500 0.37500 -0.87500
Possibly too few bands at point 234 1.37500 1.12500 -0.87500
Possibly too few bands at point 235 -0.62500 0.37500 -0.87500
Possibly too few bands at point 236 0.12500 1.12500 -0.87500
Possibly too few bands at point 237 -0.62500 -0.37500 0.87500
Possibly too few bands at point 238 0.12500 0.37500 0.87500
Possibly too few bands at point 239 0.62500 -0.87500 -0.37500
Possibly too few bands at point 240 1.37500 -0.12500 -0.37500
Possibly too few bands at point 241 0.37500 0.87500 -0.62500
Possibly too few bands at point 242 1.12500 1.62500 -0.62500
Possibly too few bands at point 243 -0.37500 -0.87500 -0.62500
Possibly too few bands at point 244 0.37500 -0.12500 -0.62500
Possibly too few bands at point 245 0.37500 -0.87500 0.62500
Possibly too few bands at point 246 1.12500 -0.12500 0.62500
Possibly too few bands at point 247 -0.37500 0.87500 0.62500
Possibly too few bands at point 248 0.37500 1.62500 0.62500
Possibly too few bands at point 249 0.87500 -0.62500 0.37500
Possibly too few bands at point 250 1.62500 0.12500 0.37500
Possibly too few bands at point 251 -0.87500 -0.62500 -0.37500
Possibly too few bands at point 252 -0.12500 0.12500 -0.37500
Possibly too few bands at point 253 0.87500 0.62500 -0.37500
Possibly too few bands at point 254 1.62500 1.37500 -0.37500
Possibly too few bands at point 255 0.50000 0.25000 -0.75000
Possibly too few bands at point 256 1.25000 1.00000 -0.75000
Possibly too few bands at point 257 -0.50000 0.25000 -0.75000
Possibly too few bands at point 258 0.25000 1.00000 -0.75000
Possibly too few bands at point 259 -0.50000 -0.25000 0.75000
Possibly too few bands at point 260 0.25000 0.50000 0.75000
Possibly too few bands at point 261 0.25000 0.75000 -0.50000
Possibly too few bands at point 262 1.00000 1.50000 -0.50000
Possibly too few bands at point 263 0.25000 -0.75000 0.50000
Possibly too few bands at point 264 1.00000 0.00000 0.50000
Possibly too few bands at point 265 -0.25000 0.75000 0.50000
Possibly too few bands at point 266 0.50000 1.50000 0.50000
Possibly too few bands at point 267 0.75000 0.25000 -1.00000
Possibly too few bands at point 268 1.50000 1.00000 -1.00000
Possibly too few bands at point 269 -0.75000 0.25000 -1.00000
Possibly too few bands at point 270 0.00000 1.00000 -1.00000
Possibly too few bands at point 271 -0.75000 -0.25000 1.00000
Possibly too few bands at point 272 0.00000 0.50000 1.00000
Possibly too few bands at point 273 0.75000 -1.00000 -0.25000
Possibly too few bands at point 274 1.50000 -0.25000 -0.25000
Possibly too few bands at point 275 0.25000 1.00000 -0.75000
Possibly too few bands at point 276 1.00000 1.75000 -0.75000
Possibly too few bands at point 277 -0.25000 -1.00000 -0.75000
Possibly too few bands at point 278 0.50000 -0.25000 -0.75000
Possibly too few bands at point 279 1.00000 -0.75000 0.25000
Possibly too few bands at point 280 1.75000 0.00000 0.25000
Possibly too few bands at point 281 0.62500 0.12500 -0.87500
Possibly too few bands at point 282 1.37500 0.87500 -0.87500
Possibly too few bands at point 283 -0.62500 0.12500 -0.87500
Possibly too few bands at point 284 0.12500 0.87500 -0.87500
Possibly too few bands at point 285 -0.62500 -0.12500 0.87500
Possibly too few bands at point 286 0.12500 0.62500 0.87500
Possibly too few bands at point 287 0.62500 -0.87500 -0.12500
Possibly too few bands at point 288 1.37500 -0.12500 -0.12500
Possibly too few bands at point 289 0.12500 0.87500 -0.62500
Possibly too few bands at point 290 0.87500 1.62500 -0.62500
Possibly too few bands at point 291 -0.12500 -0.87500 -0.62500
Possibly too few bands at point 292 0.62500 -0.12500 -0.62500
Possibly too few bands at point 293 0.12500 -0.87500 0.62500
Possibly too few bands at point 294 0.87500 -0.12500 0.62500
Possibly too few bands at point 295 -0.12500 0.87500 0.62500
Possibly too few bands at point 296 0.62500 1.62500 0.62500
Possibly too few bands at point 297 0.87500 -0.62500 0.12500
Possibly too few bands at point 298 1.62500 0.12500 0.12500
Possibly too few bands at point 299 -0.87500 -0.62500 -0.12500
Possibly too few bands at point 300 -0.12500 0.12500 -0.12500
Possibly too few bands at point 301 0.87500 0.62500 -0.12500
Possibly too few bands at point 302 1.62500 1.37500 -0.12500
Possibly too few bands at point 303 -0.50000 0.00000 -0.75000
Possibly too few bands at point 304 0.25000 0.75000 -0.75000
Possibly too few bands at point 305 0.50000 -0.75000 0.00000
Possibly too few bands at point 306 1.25000 0.00000 0.00000
Possibly too few bands at point 307 0.00000 0.75000 -0.50000
Possibly too few bands at point 308 0.75000 1.50000 -0.50000
Possibly too few bands at point 309 0.00000 -0.75000 -0.50000
Possibly too few bands at point 310 0.75000 0.00000 -0.50000
Possibly too few bands at point 311 0.75000 -0.50000 0.00000
Possibly too few bands at point 312 1.50000 0.25000 0.00000
Possibly too few bands at point 313 -0.75000 -0.50000 0.00000
Possibly too few bands at point 314 0.00000 0.25000 0.00000
Possibly too few bands at point 315 0.75000 0.50000 0.00000
Possibly too few bands at point 316 1.50000 1.25000 0.00000
Possibly too few bands at point 317 0.25000 1.00000 0.00000
Possibly too few bands at point 318 1.00000 1.75000 0.00000
Possibly too few bands at point 319 -0.25000 0.00000 -1.00000
Possibly too few bands at point 320 0.50000 0.75000 -1.00000
Possibly too few bands at point 321 1.00000 0.00000 0.25000
Possibly too few bands at point 322 1.75000 0.75000 0.25000
Possibly too few bands at point 323 0.00000 0.25000 1.00000
Possibly too few bands at point 324 0.75000 1.00000 1.00000
Possibly too few bands at point 325 0.50000 1.00000 0.00000
Possibly too few bands at point 326 1.25000 1.75000 0.00000
Possibly too few bands at point 327 1.00000 0.00000 0.50000
Possibly too few bands at point 328 1.75000 0.75000 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 = ( 0.7500000 0.7500000 0.0000000 )
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 : 0.66s CPU 0.70s WALL
Number of q in the star = 12
List of q in the star:
1 0.750000000 0.750000000 0.000000000
2 0.750000000 -0.750000000 0.000000000
3 -0.750000000 -0.750000000 0.000000000
4 -0.750000000 0.750000000 0.000000000
5 0.750000000 0.000000000 0.750000000
6 -0.750000000 0.000000000 -0.750000000
7 0.750000000 0.000000000 -0.750000000
8 -0.750000000 0.000000000 0.750000000
9 0.000000000 -0.750000000 -0.750000000
10 0.000000000 -0.750000000 0.750000000
11 0.000000000 0.750000000 -0.750000000
12 0.000000000 0.750000000 0.750000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 0.750000000 0.000000000 )
**************************************************************************
freq ( 1) = 5.871377 [THz] = 195.848041 [cm-1]
freq ( 2) = 7.858288 [THz] = 262.124287 [cm-1]
freq ( 3) = 8.953456 [THz] = 298.655141 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 195.8 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 262.1 [cm-1] --> A_1 D_1 S_1
freq ( 3 - 3) = 298.7 [cm-1] --> B_2 D_4 S_4
Calculation of q = 0.5000000 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 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 0.50000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.37500 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 0.12500 0.87500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.00000 0.00000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.50000 0.75000 0.00000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.37500 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 1.12500 0.12500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 1.00000 0.25000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.87500 0.37500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.75000 0.50000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.50000 1.00000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.37500 1.12500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.25000 0.25000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.12500 0.37500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 1.00000 0.50000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.50000 1.25000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.37500 0.37500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.25000 0.50000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.50000 -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 1.12500 0.12500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 1.00000 0.25000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.25000 0.25000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.12500 0.37500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 1.00000 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 0.00000 -0.50000 0.00000
Possibly too few bands at point 59 -0.12500 -0.12500 0.12500
Possibly too few bands at point 60 0.37500 0.37500 0.12500
Possibly too few bands at point 61 0.12500 0.12500 -0.12500
Possibly too few bands at point 62 0.62500 0.62500 -0.12500
Possibly too few bands at point 63 -0.25000 -0.25000 0.25000
Possibly too few bands at point 64 0.25000 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 0.75000 -0.25000
Possibly too few bands at point 67 -0.37500 -0.37500 0.37500
Possibly too few bands at point 68 0.12500 0.12500 0.37500
Possibly too few bands at point 69 0.37500 0.37500 -0.37500
Possibly too few bands at point 70 0.87500 0.87500 -0.37500
Possibly too few bands at point 71 0.50000 0.50000 -0.50000
Possibly too few bands at point 72 1.00000 1.00000 -0.50000
Possibly too few bands at point 73 0.00000 -0.25000 0.00000
Possibly too few bands at point 74 0.50000 0.25000 0.00000
Possibly too few bands at point 75 0.00000 0.00000 0.25000
Possibly too few bands at point 76 0.50000 0.50000 0.25000
Possibly too few bands at point 77 -0.12500 -0.37500 0.12500
Possibly too few bands at point 78 0.37500 0.12500 0.12500
Possibly too few bands at point 79 0.12500 -0.37500 0.12500
Possibly too few bands at point 80 0.62500 0.12500 0.12500
Possibly too few bands at point 81 0.12500 0.37500 -0.12500
Possibly too few bands at point 82 0.62500 0.87500 -0.12500
Possibly too few bands at point 83 -0.12500 0.12500 0.37500
Possibly too few bands at point 84 0.37500 0.62500 0.37500
Possibly too few bands at point 85 0.12500 0.12500 0.37500
Possibly too few bands at point 86 0.62500 0.62500 0.37500
Possibly too few bands at point 87 -0.12500 -0.12500 0.37500
Possibly too few bands at point 88 0.37500 0.37500 0.37500
Possibly too few bands at point 89 -0.25000 -0.50000 0.25000
Possibly too few bands at point 90 0.25000 0.00000 0.25000
Possibly too few bands at point 91 0.25000 -0.50000 0.25000
Possibly too few bands at point 92 0.75000 0.00000 0.25000
Possibly too few bands at point 93 0.25000 0.50000 -0.25000
Possibly too few bands at point 94 0.75000 1.00000 -0.25000
Possibly too few bands at point 95 -0.25000 0.25000 0.50000
Possibly too few bands at point 96 0.25000 0.75000 0.50000
Possibly too few bands at point 97 0.25000 0.25000 0.50000
Possibly too few bands at point 98 0.75000 0.75000 0.50000
Possibly too few bands at point 99 -0.25000 -0.25000 0.50000
Possibly too few bands at point 100 0.25000 0.25000 0.50000
Possibly too few bands at point 101 0.62500 0.37500 -0.62500
Possibly too few bands at point 102 1.12500 0.87500 -0.62500
Possibly too few bands at point 103 -0.62500 0.37500 -0.62500
Possibly too few bands at point 104 -0.12500 0.87500 -0.62500
Possibly too few bands at point 105 -0.62500 -0.37500 0.62500
Possibly too few bands at point 106 -0.12500 0.12500 0.62500
Possibly too few bands at point 107 0.62500 -0.62500 -0.37500
Possibly too few bands at point 108 1.12500 -0.12500 -0.37500
Possibly too few bands at point 109 -0.62500 -0.62500 -0.37500
Possibly too few bands at point 110 -0.12500 -0.12500 -0.37500
Possibly too few bands at point 111 0.62500 0.62500 -0.37500
Possibly too few bands at point 112 1.12500 1.12500 -0.37500
Possibly too few bands at point 113 0.50000 0.25000 -0.50000
Possibly too few bands at point 114 1.00000 0.75000 -0.50000
Possibly too few bands at point 115 -0.50000 0.25000 -0.50000
Possibly too few bands at point 116 0.00000 0.75000 -0.50000
Possibly too few bands at point 117 -0.50000 -0.25000 0.50000
Possibly too few bands at point 118 0.00000 0.25000 0.50000
Possibly too few bands at point 119 0.50000 -0.50000 -0.25000
Possibly too few bands at point 120 1.00000 0.00000 -0.25000
Possibly too few bands at point 121 -0.50000 -0.50000 -0.25000
Possibly too few bands at point 122 0.00000 0.00000 -0.25000
Possibly too few bands at point 123 0.50000 0.50000 -0.25000
Possibly too few bands at point 124 1.00000 1.00000 -0.25000
Possibly too few bands at point 125 0.37500 0.12500 -0.37500
Possibly too few bands at point 126 0.87500 0.62500 -0.37500
Possibly too few bands at point 127 -0.37500 0.12500 -0.37500
Possibly too few bands at point 128 0.12500 0.62500 -0.37500
Possibly too few bands at point 129 -0.37500 -0.12500 0.37500
Possibly too few bands at point 130 0.12500 0.37500 0.37500
Possibly too few bands at point 131 0.37500 -0.37500 -0.12500
Possibly too few bands at point 132 0.87500 0.12500 -0.12500
Possibly too few bands at point 133 -0.37500 -0.37500 -0.12500
Possibly too few bands at point 134 0.12500 0.12500 -0.12500
Possibly too few bands at point 135 0.37500 0.37500 -0.12500
Possibly too few bands at point 136 0.87500 0.87500 -0.12500
Possibly too few bands at point 137 -0.25000 0.00000 -0.25000
Possibly too few bands at point 138 0.25000 0.50000 -0.25000
Possibly too few bands at point 139 0.25000 -0.25000 0.00000
Possibly too few bands at point 140 0.75000 0.25000 0.00000
Possibly too few bands at point 141 -0.25000 -0.25000 0.00000
Possibly too few bands at point 142 0.25000 0.25000 0.00000
Possibly too few bands at point 143 0.25000 0.25000 0.00000
Possibly too few bands at point 144 0.75000 0.75000 0.00000
Possibly too few bands at point 145 0.00000 -0.50000 0.00000
Possibly too few bands at point 146 0.50000 0.00000 0.00000
Possibly too few bands at point 147 0.00000 0.00000 0.50000
Possibly too few bands at point 148 0.50000 0.50000 0.50000
Possibly too few bands at point 149 -0.12500 -0.62500 0.12500
Possibly too few bands at point 150 0.37500 -0.12500 0.12500
Possibly too few bands at point 151 0.12500 -0.62500 0.12500
Possibly too few bands at point 152 0.62500 -0.12500 0.12500
Possibly too few bands at point 153 0.12500 0.62500 -0.12500
Possibly too few bands at point 154 0.62500 1.12500 -0.12500
Possibly too few bands at point 155 -0.12500 0.12500 0.62500
Possibly too few bands at point 156 0.37500 0.62500 0.62500
Possibly too few bands at point 157 0.12500 0.12500 0.62500
Possibly too few bands at point 158 0.62500 0.62500 0.62500
Possibly too few bands at point 159 -0.12500 -0.12500 0.62500
Possibly too few bands at point 160 0.37500 0.37500 0.62500
Possibly too few bands at point 161 0.75000 0.25000 -0.75000
Possibly too few bands at point 162 1.25000 0.75000 -0.75000
Possibly too few bands at point 163 -0.75000 0.25000 -0.75000
Possibly too few bands at point 164 -0.25000 0.75000 -0.75000
Possibly too few bands at point 165 -0.75000 -0.25000 0.75000
Possibly too few bands at point 166 -0.25000 0.25000 0.75000
Possibly too few bands at point 167 0.75000 -0.75000 -0.25000
Possibly too few bands at point 168 1.25000 -0.25000 -0.25000
Possibly too few bands at point 169 -0.75000 -0.75000 -0.25000
Possibly too few bands at point 170 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 171 0.75000 0.75000 -0.25000
Possibly too few bands at point 172 1.25000 1.25000 -0.25000
Possibly too few bands at point 173 0.62500 0.12500 -0.62500
Possibly too few bands at point 174 1.12500 0.62500 -0.62500
Possibly too few bands at point 175 -0.62500 0.12500 -0.62500
Possibly too few bands at point 176 -0.12500 0.62500 -0.62500
Possibly too few bands at point 177 -0.62500 -0.12500 0.62500
Possibly too few bands at point 178 -0.12500 0.37500 0.62500
Possibly too few bands at point 179 0.62500 -0.62500 -0.12500
Possibly too few bands at point 180 1.12500 -0.12500 -0.12500
Possibly too few bands at point 181 -0.62500 -0.62500 -0.12500
Possibly too few bands at point 182 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 183 0.62500 0.62500 -0.12500
Possibly too few bands at point 184 1.12500 1.12500 -0.12500
Possibly too few bands at point 185 -0.50000 0.00000 -0.50000
Possibly too few bands at point 186 0.00000 0.50000 -0.50000
Possibly too few bands at point 187 0.50000 -0.50000 0.00000
Possibly too few bands at point 188 1.00000 0.00000 0.00000
Possibly too few bands at point 189 -0.50000 -0.50000 0.00000
Possibly too few bands at point 190 0.00000 0.00000 0.00000
Possibly too few bands at point 191 0.50000 0.50000 0.00000
Possibly too few bands at point 192 1.00000 1.00000 0.00000
Possibly too few bands at point 193 0.00000 -0.75000 0.00000
Possibly too few bands at point 194 0.50000 -0.25000 0.00000
Possibly too few bands at point 195 0.00000 0.00000 0.75000
Possibly too few bands at point 196 0.50000 0.50000 0.75000
Possibly too few bands at point 197 0.87500 0.12500 -0.87500
Possibly too few bands at point 198 1.37500 0.62500 -0.87500
Possibly too few bands at point 199 -0.87500 0.12500 -0.87500
Possibly too few bands at point 200 -0.37500 0.62500 -0.87500
Possibly too few bands at point 201 -0.87500 -0.12500 0.87500
Possibly too few bands at point 202 -0.37500 0.37500 0.87500
Possibly too few bands at point 203 0.87500 -0.87500 -0.12500
Possibly too few bands at point 204 1.37500 -0.37500 -0.12500
Possibly too few bands at point 205 -0.87500 -0.87500 -0.12500
Possibly too few bands at point 206 -0.37500 -0.37500 -0.12500
Possibly too few bands at point 207 0.87500 0.87500 -0.12500
Possibly too few bands at point 208 1.37500 1.37500 -0.12500
Possibly too few bands at point 209 -0.75000 0.00000 -0.75000
Possibly too few bands at point 210 -0.25000 0.50000 -0.75000
Possibly too few bands at point 211 0.75000 -0.75000 0.00000
Possibly too few bands at point 212 1.25000 -0.25000 0.00000
Possibly too few bands at point 213 -0.75000 -0.75000 0.00000
Possibly too few bands at point 214 -0.25000 -0.25000 0.00000
Possibly too few bands at point 215 0.75000 0.75000 0.00000
Possibly too few bands at point 216 1.25000 1.25000 0.00000
Possibly too few bands at point 217 0.00000 0.00000 -1.00000
Possibly too few bands at point 218 0.50000 0.50000 -1.00000
Possibly too few bands at point 219 -0.25000 -0.50000 0.00000
Possibly too few bands at point 220 0.25000 0.00000 0.00000
Possibly too few bands at point 221 0.25000 -0.50000 0.00000
Possibly too few bands at point 222 0.75000 0.00000 0.00000
Possibly too few bands at point 223 0.25000 0.50000 0.00000
Possibly too few bands at point 224 0.75000 1.00000 0.00000
Possibly too few bands at point 225 -0.25000 0.00000 0.50000
Possibly too few bands at point 226 0.25000 0.50000 0.50000
Possibly too few bands at point 227 -0.50000 0.00000 0.25000
Possibly too few bands at point 228 0.00000 0.50000 0.25000
Possibly too few bands at point 229 0.50000 0.00000 0.25000
Possibly too few bands at point 230 1.00000 0.50000 0.25000
Possibly too few bands at point 231 0.00000 0.25000 -0.50000
Possibly too few bands at point 232 0.50000 0.75000 -0.50000
Possibly too few bands at point 233 0.62500 0.37500 -0.87500
Possibly too few bands at point 234 1.12500 0.87500 -0.87500
Possibly too few bands at point 235 -0.62500 0.37500 -0.87500
Possibly too few bands at point 236 -0.12500 0.87500 -0.87500
Possibly too few bands at point 237 -0.62500 -0.37500 0.87500
Possibly too few bands at point 238 -0.12500 0.12500 0.87500
Possibly too few bands at point 239 0.62500 -0.87500 -0.37500
Possibly too few bands at point 240 1.12500 -0.37500 -0.37500
Possibly too few bands at point 241 0.37500 0.87500 -0.62500
Possibly too few bands at point 242 0.87500 1.37500 -0.62500
Possibly too few bands at point 243 -0.37500 -0.87500 -0.62500
Possibly too few bands at point 244 0.12500 -0.37500 -0.62500
Possibly too few bands at point 245 0.37500 -0.87500 0.62500
Possibly too few bands at point 246 0.87500 -0.37500 0.62500
Possibly too few bands at point 247 -0.37500 0.87500 0.62500
Possibly too few bands at point 248 0.12500 1.37500 0.62500
Possibly too few bands at point 249 0.87500 -0.62500 0.37500
Possibly too few bands at point 250 1.37500 -0.12500 0.37500
Possibly too few bands at point 251 -0.87500 -0.62500 -0.37500
Possibly too few bands at point 252 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 253 0.87500 0.62500 -0.37500
Possibly too few bands at point 254 1.37500 1.12500 -0.37500
Possibly too few bands at point 255 0.50000 0.25000 -0.75000
Possibly too few bands at point 256 1.00000 0.75000 -0.75000
Possibly too few bands at point 257 -0.50000 0.25000 -0.75000
Possibly too few bands at point 258 0.00000 0.75000 -0.75000
Possibly too few bands at point 259 -0.50000 -0.25000 0.75000
Possibly too few bands at point 260 0.00000 0.25000 0.75000
Possibly too few bands at point 261 0.25000 0.75000 -0.50000
Possibly too few bands at point 262 0.75000 1.25000 -0.50000
Possibly too few bands at point 263 0.25000 -0.75000 0.50000
Possibly too few bands at point 264 0.75000 -0.25000 0.50000
Possibly too few bands at point 265 -0.25000 0.75000 0.50000
Possibly too few bands at point 266 0.25000 1.25000 0.50000
Possibly too few bands at point 267 0.75000 0.25000 -1.00000
Possibly too few bands at point 268 1.25000 0.75000 -1.00000
Possibly too few bands at point 269 -0.75000 0.25000 -1.00000
Possibly too few bands at point 270 -0.25000 0.75000 -1.00000
Possibly too few bands at point 271 -0.75000 -0.25000 1.00000
Possibly too few bands at point 272 -0.25000 0.25000 1.00000
Possibly too few bands at point 273 0.75000 -1.00000 -0.25000
Possibly too few bands at point 274 1.25000 -0.50000 -0.25000
Possibly too few bands at point 275 0.25000 1.00000 -0.75000
Possibly too few bands at point 276 0.75000 1.50000 -0.75000
Possibly too few bands at point 277 -0.25000 -1.00000 -0.75000
Possibly too few bands at point 278 0.25000 -0.50000 -0.75000
Possibly too few bands at point 279 1.00000 -0.75000 0.25000
Possibly too few bands at point 280 1.50000 -0.25000 0.25000
Possibly too few bands at point 281 0.62500 0.12500 -0.87500
Possibly too few bands at point 282 1.12500 0.62500 -0.87500
Possibly too few bands at point 283 -0.62500 0.12500 -0.87500
Possibly too few bands at point 284 -0.12500 0.62500 -0.87500
Possibly too few bands at point 285 -0.62500 -0.12500 0.87500
Possibly too few bands at point 286 -0.12500 0.37500 0.87500
Possibly too few bands at point 287 0.62500 -0.87500 -0.12500
Possibly too few bands at point 288 1.12500 -0.37500 -0.12500
Possibly too few bands at point 289 0.12500 0.87500 -0.62500
Possibly too few bands at point 290 0.62500 1.37500 -0.62500
Possibly too few bands at point 291 -0.12500 -0.87500 -0.62500
Possibly too few bands at point 292 0.37500 -0.37500 -0.62500
Possibly too few bands at point 293 0.12500 -0.87500 0.62500
Possibly too few bands at point 294 0.62500 -0.37500 0.62500
Possibly too few bands at point 295 -0.12500 0.87500 0.62500
Possibly too few bands at point 296 0.37500 1.37500 0.62500
Possibly too few bands at point 297 0.87500 -0.62500 0.12500
Possibly too few bands at point 298 1.37500 -0.12500 0.12500
Possibly too few bands at point 299 -0.87500 -0.62500 -0.12500
Possibly too few bands at point 300 -0.37500 -0.12500 -0.12500
Possibly too few bands at point 301 0.87500 0.62500 -0.12500
Possibly too few bands at point 302 1.37500 1.12500 -0.12500
Possibly too few bands at point 303 -0.50000 0.00000 -0.75000
Possibly too few bands at point 304 0.00000 0.50000 -0.75000
Possibly too few bands at point 305 0.50000 -0.75000 0.00000
Possibly too few bands at point 306 1.00000 -0.25000 0.00000
Possibly too few bands at point 307 0.00000 0.75000 -0.50000
Possibly too few bands at point 308 0.50000 1.25000 -0.50000
Possibly too few bands at point 309 0.00000 -0.75000 -0.50000
Possibly too few bands at point 310 0.50000 -0.25000 -0.50000
Possibly too few bands at point 311 0.75000 -0.50000 0.00000
Possibly too few bands at point 312 1.25000 0.00000 0.00000
Possibly too few bands at point 313 -0.75000 -0.50000 0.00000
Possibly too few bands at point 314 -0.25000 0.00000 0.00000
Possibly too few bands at point 315 0.75000 0.50000 0.00000
Possibly too few bands at point 316 1.25000 1.00000 0.00000
Possibly too few bands at point 317 0.25000 1.00000 0.00000
Possibly too few bands at point 318 0.75000 1.50000 0.00000
Possibly too few bands at point 319 -0.25000 0.00000 -1.00000
Possibly too few bands at point 320 0.25000 0.50000 -1.00000
Possibly too few bands at point 321 1.00000 0.00000 0.25000
Possibly too few bands at point 322 1.50000 0.50000 0.25000
Possibly too few bands at point 323 0.00000 0.25000 1.00000
Possibly too few bands at point 324 0.50000 0.75000 1.00000
Possibly too few bands at point 325 0.50000 1.00000 0.00000
Possibly too few bands at point 326 1.00000 1.50000 0.00000
Possibly too few bands at point 327 1.00000 0.00000 0.50000
Possibly too few bands at point 328 1.50000 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 0.5000000 0.0000000 )
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 : 0.68s CPU 0.71s WALL
Number of q in the star = 12
List of q in the star:
1 0.500000000 0.500000000 0.000000000
2 0.500000000 -0.500000000 0.000000000
3 -0.500000000 -0.500000000 0.000000000
4 -0.500000000 0.500000000 0.000000000
5 0.500000000 0.000000000 0.500000000
6 -0.500000000 0.000000000 -0.500000000
7 0.500000000 0.000000000 -0.500000000
8 -0.500000000 0.000000000 0.500000000
9 0.000000000 -0.500000000 -0.500000000
10 0.000000000 -0.500000000 0.500000000
11 0.000000000 0.500000000 -0.500000000
12 0.000000000 0.500000000 0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.500000000 0.000000000 )
**************************************************************************
freq ( 1) = 4.864098 [THz] = 162.248851 [cm-1]
freq ( 2) = 6.528771 [THz] = 217.776349 [cm-1]
freq ( 3) = 8.467302 [THz] = 282.438799 [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 = 0.2500000 0.2500000 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= 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 0.25000 0.25000 0.00000
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.12500 0.37500 -0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.00000 0.50000 -0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 -0.12500 0.62500 -0.37500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.75000 -0.25000 0.50000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.25000 0.50000 0.00000
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 0.00000 0.75000 -0.25000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 0.87500 -0.12500 0.62500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.75000 0.00000 0.50000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.62500 0.12500 0.37500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.50000 0.25000 0.25000
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.25000 0.75000 0.00000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.12500 0.87500 -0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.00000 0.00000 0.75000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 0.87500 0.12500 0.62500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.75000 0.25000 0.50000
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.25000 1.00000 0.00000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.12500 0.12500 0.87500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.00000 0.25000 0.75000
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.25000 -0.75000 0.00000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.00000 0.75000 0.00000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 0.87500 -0.12500 0.87500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.75000 0.00000 0.75000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.00000 0.00000 1.00000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 0.87500 0.12500 0.87500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.75000 0.25000 0.75000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.00000 -0.75000 0.00000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -0.25000 -0.75000 0.00000
Possibly too few bands at point 59 -0.12500 -0.12500 0.12500
Possibly too few bands at point 60 0.12500 0.12500 0.12500
Possibly too few bands at point 61 0.12500 0.12500 -0.12500
Possibly too few bands at point 62 0.37500 0.37500 -0.12500
Possibly too few bands at point 63 -0.25000 -0.25000 0.25000
Possibly too few bands at point 64 0.00000 0.00000 0.25000
Possibly too few bands at point 65 0.25000 0.25000 -0.25000
Possibly too few bands at point 66 0.50000 0.50000 -0.25000
Possibly too few bands at point 67 -0.37500 -0.37500 0.37500
Possibly too few bands at point 68 -0.12500 -0.12500 0.37500
Possibly too few bands at point 69 0.37500 0.37500 -0.37500
Possibly too few bands at point 70 0.62500 0.62500 -0.37500
Possibly too few bands at point 71 0.50000 0.50000 -0.50000
Possibly too few bands at point 72 0.75000 0.75000 -0.50000
Possibly too few bands at point 73 0.00000 -0.25000 0.00000
Possibly too few bands at point 74 0.25000 0.00000 0.00000
Possibly too few bands at point 75 0.00000 0.00000 0.25000
Possibly too few bands at point 76 0.25000 0.25000 0.25000
Possibly too few bands at point 77 -0.12500 -0.37500 0.12500
Possibly too few bands at point 78 0.12500 -0.12500 0.12500
Possibly too few bands at point 79 0.12500 -0.37500 0.12500
Possibly too few bands at point 80 0.37500 -0.12500 0.12500
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 0.12500 0.37500
Possibly too few bands at point 84 0.12500 0.37500 0.37500
Possibly too few bands at point 85 0.12500 0.12500 0.37500
Possibly too few bands at point 86 0.37500 0.37500 0.37500
Possibly too few bands at point 87 -0.12500 -0.12500 0.37500
Possibly too few bands at point 88 0.12500 0.12500 0.37500
Possibly too few bands at point 89 -0.25000 -0.50000 0.25000
Possibly too few bands at point 90 0.00000 -0.25000 0.25000
Possibly too few bands at point 91 0.25000 -0.50000 0.25000
Possibly too few bands at point 92 0.50000 -0.25000 0.25000
Possibly too few bands at point 93 0.25000 0.50000 -0.25000
Possibly too few bands at point 94 0.50000 0.75000 -0.25000
Possibly too few bands at point 95 -0.25000 0.25000 0.50000
Possibly too few bands at point 96 0.00000 0.50000 0.50000
Possibly too few bands at point 97 0.25000 0.25000 0.50000
Possibly too few bands at point 98 0.50000 0.50000 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 0.50000
Possibly too few bands at point 101 0.62500 0.37500 -0.62500
Possibly too few bands at point 102 0.87500 0.62500 -0.62500
Possibly too few bands at point 103 -0.62500 0.37500 -0.62500
Possibly too few bands at point 104 -0.37500 0.62500 -0.62500
Possibly too few bands at point 105 -0.62500 -0.37500 0.62500
Possibly too few bands at point 106 -0.37500 -0.12500 0.62500
Possibly too few bands at point 107 0.62500 -0.62500 -0.37500
Possibly too few bands at point 108 0.87500 -0.37500 -0.37500
Possibly too few bands at point 109 -0.62500 -0.62500 -0.37500
Possibly too few bands at point 110 -0.37500 -0.37500 -0.37500
Possibly too few bands at point 111 0.62500 0.62500 -0.37500
Possibly too few bands at point 112 0.87500 0.87500 -0.37500
Possibly too few bands at point 113 0.50000 0.25000 -0.50000
Possibly too few bands at point 114 0.75000 0.50000 -0.50000
Possibly too few bands at point 115 -0.50000 0.25000 -0.50000
Possibly too few bands at point 116 -0.25000 0.50000 -0.50000
Possibly too few bands at point 117 -0.50000 -0.25000 0.50000
Possibly too few bands at point 118 -0.25000 0.00000 0.50000
Possibly too few bands at point 119 0.50000 -0.50000 -0.25000
Possibly too few bands at point 120 0.75000 -0.25000 -0.25000
Possibly too few bands at point 121 -0.50000 -0.50000 -0.25000
Possibly too few bands at point 122 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 123 0.50000 0.50000 -0.25000
Possibly too few bands at point 124 0.75000 0.75000 -0.25000
Possibly too few bands at point 125 0.37500 0.12500 -0.37500
Possibly too few bands at point 126 0.62500 0.37500 -0.37500
Possibly too few bands at point 127 -0.37500 0.12500 -0.37500
Possibly too few bands at point 128 -0.12500 0.37500 -0.37500
Possibly too few bands at point 129 -0.37500 -0.12500 0.37500
Possibly too few bands at point 130 -0.12500 0.12500 0.37500
Possibly too few bands at point 131 0.37500 -0.37500 -0.12500
Possibly too few bands at point 132 0.62500 -0.12500 -0.12500
Possibly too few bands at point 133 -0.37500 -0.37500 -0.12500
Possibly too few bands at point 134 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 135 0.37500 0.37500 -0.12500
Possibly too few bands at point 136 0.62500 0.62500 -0.12500
Possibly too few bands at point 137 -0.25000 0.00000 -0.25000
Possibly too few bands at point 138 0.00000 0.25000 -0.25000
Possibly too few bands at point 139 0.25000 -0.25000 0.00000
Possibly too few bands at point 140 0.50000 0.00000 0.00000
Possibly too few bands at point 141 -0.25000 -0.25000 0.00000
Possibly too few bands at point 142 0.00000 0.00000 0.00000
Possibly too few bands at point 143 0.25000 0.25000 0.00000
Possibly too few bands at point 144 0.50000 0.50000 0.00000
Possibly too few bands at point 145 0.00000 -0.50000 0.00000
Possibly too few bands at point 146 0.25000 -0.25000 0.00000
Possibly too few bands at point 147 0.00000 0.00000 0.50000
Possibly too few bands at point 148 0.25000 0.25000 0.50000
Possibly too few bands at point 149 -0.12500 -0.62500 0.12500
Possibly too few bands at point 150 0.12500 -0.37500 0.12500
Possibly too few bands at point 151 0.12500 -0.62500 0.12500
Possibly too few bands at point 152 0.37500 -0.37500 0.12500
Possibly too few bands at point 153 0.12500 0.62500 -0.12500
Possibly too few bands at point 154 0.37500 0.87500 -0.12500
Possibly too few bands at point 155 -0.12500 0.12500 0.62500
Possibly too few bands at point 156 0.12500 0.37500 0.62500
Possibly too few bands at point 157 0.12500 0.12500 0.62500
Possibly too few bands at point 158 0.37500 0.37500 0.62500
Possibly too few bands at point 159 -0.12500 -0.12500 0.62500
Possibly too few bands at point 160 0.12500 0.12500 0.62500
Possibly too few bands at point 161 0.75000 0.25000 -0.75000
Possibly too few bands at point 162 1.00000 0.50000 -0.75000
Possibly too few bands at point 163 -0.75000 0.25000 -0.75000
Possibly too few bands at point 164 -0.50000 0.50000 -0.75000
Possibly too few bands at point 165 -0.75000 -0.25000 0.75000
Possibly too few bands at point 166 -0.50000 0.00000 0.75000
Possibly too few bands at point 167 0.75000 -0.75000 -0.25000
Possibly too few bands at point 168 1.00000 -0.50000 -0.25000
Possibly too few bands at point 169 -0.75000 -0.75000 -0.25000
Possibly too few bands at point 170 -0.50000 -0.50000 -0.25000
Possibly too few bands at point 171 0.75000 0.75000 -0.25000
Possibly too few bands at point 172 1.00000 1.00000 -0.25000
Possibly too few bands at point 173 0.62500 0.12500 -0.62500
Possibly too few bands at point 174 0.87500 0.37500 -0.62500
Possibly too few bands at point 175 -0.62500 0.12500 -0.62500
Possibly too few bands at point 176 -0.37500 0.37500 -0.62500
Possibly too few bands at point 177 -0.62500 -0.12500 0.62500
Possibly too few bands at point 178 -0.37500 0.12500 0.62500
Possibly too few bands at point 179 0.62500 -0.62500 -0.12500
Possibly too few bands at point 180 0.87500 -0.37500 -0.12500
Possibly too few bands at point 181 -0.62500 -0.62500 -0.12500
Possibly too few bands at point 182 -0.37500 -0.37500 -0.12500
Possibly too few bands at point 183 0.62500 0.62500 -0.12500
Possibly too few bands at point 184 0.87500 0.87500 -0.12500
Possibly too few bands at point 185 -0.50000 0.00000 -0.50000
Possibly too few bands at point 186 -0.25000 0.25000 -0.50000
Possibly too few bands at point 187 0.50000 -0.50000 0.00000
Possibly too few bands at point 188 0.75000 -0.25000 0.00000
Possibly too few bands at point 189 -0.50000 -0.50000 0.00000
Possibly too few bands at point 190 -0.25000 -0.25000 0.00000
Possibly too few bands at point 191 0.50000 0.50000 0.00000
Possibly too few bands at point 192 0.75000 0.75000 0.00000
Possibly too few bands at point 193 0.00000 -0.75000 0.00000
Possibly too few bands at point 194 0.25000 -0.50000 0.00000
Possibly too few bands at point 195 0.00000 0.00000 0.75000
Possibly too few bands at point 196 0.25000 0.25000 0.75000
Possibly too few bands at point 197 0.87500 0.12500 -0.87500
Possibly too few bands at point 198 1.12500 0.37500 -0.87500
Possibly too few bands at point 199 -0.87500 0.12500 -0.87500
Possibly too few bands at point 200 -0.62500 0.37500 -0.87500
Possibly too few bands at point 201 -0.87500 -0.12500 0.87500
Possibly too few bands at point 202 -0.62500 0.12500 0.87500
Possibly too few bands at point 203 0.87500 -0.87500 -0.12500
Possibly too few bands at point 204 1.12500 -0.62500 -0.12500
Possibly too few bands at point 205 -0.87500 -0.87500 -0.12500
Possibly too few bands at point 206 -0.62500 -0.62500 -0.12500
Possibly too few bands at point 207 0.87500 0.87500 -0.12500
Possibly too few bands at point 208 1.12500 1.12500 -0.12500
Possibly too few bands at point 209 -0.75000 0.00000 -0.75000
Possibly too few bands at point 210 -0.50000 0.25000 -0.75000
Possibly too few bands at point 211 0.75000 -0.75000 0.00000
Possibly too few bands at point 212 1.00000 -0.50000 0.00000
Possibly too few bands at point 213 -0.75000 -0.75000 0.00000
Possibly too few bands at point 214 -0.50000 -0.50000 0.00000
Possibly too few bands at point 215 0.75000 0.75000 0.00000
Possibly too few bands at point 216 1.00000 1.00000 0.00000
Possibly too few bands at point 217 0.00000 0.00000 -1.00000
Possibly too few bands at point 218 0.25000 0.25000 -1.00000
Possibly too few bands at point 219 -0.25000 -0.50000 0.00000
Possibly too few bands at point 220 0.00000 -0.25000 0.00000
Possibly too few bands at point 221 0.25000 -0.50000 0.00000
Possibly too few bands at point 222 0.50000 -0.25000 0.00000
Possibly too few bands at point 223 0.25000 0.50000 0.00000
Possibly too few bands at point 224 0.50000 0.75000 0.00000
Possibly too few bands at point 225 -0.25000 0.00000 0.50000
Possibly too few bands at point 226 0.00000 0.25000 0.50000
Possibly too few bands at point 227 -0.50000 0.00000 0.25000
Possibly too few bands at point 228 -0.25000 0.25000 0.25000
Possibly too few bands at point 229 0.50000 0.00000 0.25000
Possibly too few bands at point 230 0.75000 0.25000 0.25000
Possibly too few bands at point 231 0.00000 0.25000 -0.50000
Possibly too few bands at point 232 0.25000 0.50000 -0.50000
Possibly too few bands at point 233 0.62500 0.37500 -0.87500
Possibly too few bands at point 234 0.87500 0.62500 -0.87500
Possibly too few bands at point 235 -0.62500 0.37500 -0.87500
Possibly too few bands at point 236 -0.37500 0.62500 -0.87500
Possibly too few bands at point 237 -0.62500 -0.37500 0.87500
Possibly too few bands at point 238 -0.37500 -0.12500 0.87500
Possibly too few bands at point 239 0.62500 -0.87500 -0.37500
Possibly too few bands at point 240 0.87500 -0.62500 -0.37500
Possibly too few bands at point 241 0.37500 0.87500 -0.62500
Possibly too few bands at point 242 0.62500 1.12500 -0.62500
Possibly too few bands at point 243 -0.37500 -0.87500 -0.62500
Possibly too few bands at point 244 -0.12500 -0.62500 -0.62500
Possibly too few bands at point 245 0.37500 -0.87500 0.62500
Possibly too few bands at point 246 0.62500 -0.62500 0.62500
Possibly too few bands at point 247 -0.37500 0.87500 0.62500
Possibly too few bands at point 248 -0.12500 1.12500 0.62500
Possibly too few bands at point 249 0.87500 -0.62500 0.37500
Possibly too few bands at point 250 1.12500 -0.37500 0.37500
Possibly too few bands at point 251 -0.87500 -0.62500 -0.37500
Possibly too few bands at point 252 -0.62500 -0.37500 -0.37500
Possibly too few bands at point 253 0.87500 0.62500 -0.37500
Possibly too few bands at point 254 1.12500 0.87500 -0.37500
Possibly too few bands at point 255 0.50000 0.25000 -0.75000
Possibly too few bands at point 256 0.75000 0.50000 -0.75000
Possibly too few bands at point 257 -0.50000 0.25000 -0.75000
Possibly too few bands at point 258 -0.25000 0.50000 -0.75000
Possibly too few bands at point 259 -0.50000 -0.25000 0.75000
Possibly too few bands at point 260 -0.25000 0.00000 0.75000
Possibly too few bands at point 261 0.25000 0.75000 -0.50000
Possibly too few bands at point 262 0.50000 1.00000 -0.50000
Possibly too few bands at point 263 0.25000 -0.75000 0.50000
Possibly too few bands at point 264 0.50000 -0.50000 0.50000
Possibly too few bands at point 265 -0.25000 0.75000 0.50000
Possibly too few bands at point 266 0.00000 1.00000 0.50000
Possibly too few bands at point 267 0.75000 0.25000 -1.00000
Possibly too few bands at point 268 1.00000 0.50000 -1.00000
Possibly too few bands at point 269 -0.75000 0.25000 -1.00000
Possibly too few bands at point 270 -0.50000 0.50000 -1.00000
Possibly too few bands at point 271 -0.75000 -0.25000 1.00000
Possibly too few bands at point 272 -0.50000 0.00000 1.00000
Possibly too few bands at point 273 0.75000 -1.00000 -0.25000
Possibly too few bands at point 274 1.00000 -0.75000 -0.25000
Possibly too few bands at point 275 0.25000 1.00000 -0.75000
Possibly too few bands at point 276 0.50000 1.25000 -0.75000
Possibly too few bands at point 277 -0.25000 -1.00000 -0.75000
Possibly too few bands at point 278 0.00000 -0.75000 -0.75000
Possibly too few bands at point 279 1.00000 -0.75000 0.25000
Possibly too few bands at point 280 1.25000 -0.50000 0.25000
Possibly too few bands at point 281 0.62500 0.12500 -0.87500
Possibly too few bands at point 282 0.87500 0.37500 -0.87500
Possibly too few bands at point 283 -0.62500 0.12500 -0.87500
Possibly too few bands at point 284 -0.37500 0.37500 -0.87500
Possibly too few bands at point 285 -0.62500 -0.12500 0.87500
Possibly too few bands at point 286 -0.37500 0.12500 0.87500
Possibly too few bands at point 287 0.62500 -0.87500 -0.12500
Possibly too few bands at point 288 0.87500 -0.62500 -0.12500
Possibly too few bands at point 289 0.12500 0.87500 -0.62500
Possibly too few bands at point 290 0.37500 1.12500 -0.62500
Possibly too few bands at point 291 -0.12500 -0.87500 -0.62500
Possibly too few bands at point 292 0.12500 -0.62500 -0.62500
Possibly too few bands at point 293 0.12500 -0.87500 0.62500
Possibly too few bands at point 294 0.37500 -0.62500 0.62500
Possibly too few bands at point 295 -0.12500 0.87500 0.62500
Possibly too few bands at point 296 0.12500 1.12500 0.62500
Possibly too few bands at point 297 0.87500 -0.62500 0.12500
Possibly too few bands at point 298 1.12500 -0.37500 0.12500
Possibly too few bands at point 299 -0.87500 -0.62500 -0.12500
Possibly too few bands at point 300 -0.62500 -0.37500 -0.12500
Possibly too few bands at point 301 0.87500 0.62500 -0.12500
Possibly too few bands at point 302 1.12500 0.87500 -0.12500
Possibly too few bands at point 303 -0.50000 0.00000 -0.75000
Possibly too few bands at point 304 -0.25000 0.25000 -0.75000
Possibly too few bands at point 305 0.50000 -0.75000 0.00000
Possibly too few bands at point 306 0.75000 -0.50000 0.00000
Possibly too few bands at point 307 0.00000 0.75000 -0.50000
Possibly too few bands at point 308 0.25000 1.00000 -0.50000
Possibly too few bands at point 309 0.00000 -0.75000 -0.50000
Possibly too few bands at point 310 0.25000 -0.50000 -0.50000
Possibly too few bands at point 311 0.75000 -0.50000 0.00000
Possibly too few bands at point 312 1.00000 -0.25000 0.00000
Possibly too few bands at point 313 -0.75000 -0.50000 0.00000
Possibly too few bands at point 314 -0.50000 -0.25000 0.00000
Possibly too few bands at point 315 0.75000 0.50000 0.00000
Possibly too few bands at point 316 1.00000 0.75000 0.00000
Possibly too few bands at point 317 0.25000 1.00000 0.00000
Possibly too few bands at point 318 0.50000 1.25000 0.00000
Possibly too few bands at point 319 -0.25000 0.00000 -1.00000
Possibly too few bands at point 320 0.00000 0.25000 -1.00000
Possibly too few bands at point 321 1.00000 0.00000 0.25000
Possibly too few bands at point 322 1.25000 0.25000 0.25000
Possibly too few bands at point 323 0.00000 0.25000 1.00000
Possibly too few bands at point 324 0.25000 0.50000 1.00000
Possibly too few bands at point 325 0.50000 1.00000 0.00000
Possibly too few bands at point 326 0.75000 1.25000 0.00000
Possibly too few bands at point 327 1.00000 0.00000 0.50000
Possibly too few bands at point 328 1.25000 0.25000 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 = ( 0.2500000 0.2500000 0.0000000 )
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 : 0.69s CPU 0.73s WALL
Number of q in the star = 12
List of q in the star:
1 0.250000000 0.250000000 0.000000000
2 0.250000000 -0.250000000 0.000000000
3 -0.250000000 -0.250000000 0.000000000
4 -0.250000000 0.250000000 0.000000000
5 0.250000000 0.000000000 0.250000000
6 -0.250000000 0.000000000 -0.250000000
7 0.250000000 0.000000000 -0.250000000
8 -0.250000000 0.000000000 0.250000000
9 0.000000000 -0.250000000 -0.250000000
10 0.000000000 -0.250000000 0.250000000
11 0.000000000 0.250000000 -0.250000000
12 0.000000000 0.250000000 0.250000000
Diagonalizing the dynamical matrix
q = ( 0.250000000 0.250000000 0.000000000 )
**************************************************************************
freq ( 1) = 3.022824 [THz] = 100.830568 [cm-1]
freq ( 2) = 3.330073 [THz] = 111.079289 [cm-1]
freq ( 3) = 5.522031 [THz] = 184.195124 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 100.8 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 111.1 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 184.2 [cm-1] --> A_1 D_1 S_1
Calculation of q = 0.0000000 0.0000000 0.0000000
Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/
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 30 434 434 165
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
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= 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, 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 : 1.19s CPU 1.27s 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) = 0.170588 [THz] = 5.690218 [cm-1]
freq ( 2) = 0.170588 [THz] = 5.690218 [cm-1]
freq ( 3) = 0.170588 [THz] = 5.690218 [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 = 0.1250000 0.1250000 0.1250000
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 0.12500 0.12500 0.12500
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.00000 0.25000 0.00000
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 -0.12500 0.37500 -0.12500
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 -0.25000 0.50000 -0.25000
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.62500 -0.37500 0.62500
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.12500 0.37500 0.12500
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.00000 0.50000 0.00000
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 -0.12500 0.62500 -0.12500
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 0.75000 -0.25000 0.75000
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.62500 -0.12500 0.62500
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.50000 0.00000 0.50000
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.37500 0.12500 0.37500
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.12500 0.62500 0.12500
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.00000 0.75000 0.00000
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 0.87500 -0.12500 0.87500
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 0.75000 0.00000 0.75000
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.62500 0.12500 0.62500
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.12500 0.87500 0.12500
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.00000 0.00000 1.00000
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 0.87500 0.12500 0.87500
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.12500 -0.87500 0.12500
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 -0.12500 0.62500 0.12500
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 0.75000 -0.25000 1.00000
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.62500 -0.12500 0.87500
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 0.87500 -0.12500 1.12500
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 0.75000 0.00000 1.00000
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.62500 0.12500 0.87500
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 -0.12500 -0.87500 0.12500
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -0.37500 -0.87500 0.12500
Possibly too few bands at point 59 0.12500 0.12500 0.12500
Possibly too few bands at point 60 0.25000 0.25000 0.25000
Possibly too few bands at point 61 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 62 0.00000 0.00000 0.00000
Possibly too few bands at point 63 0.12500 0.12500 -0.12500
Possibly too few bands at point 64 0.25000 0.25000 0.00000
Possibly too few bands at point 65 0.25000 0.25000 0.25000
Possibly too few bands at point 66 0.37500 0.37500 0.37500
Possibly too few bands at point 67 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 68 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 69 0.25000 0.25000 -0.25000
Possibly too few bands at point 70 0.37500 0.37500 -0.12500
Possibly too few bands at point 71 0.37500 0.37500 0.37500
Possibly too few bands at point 72 0.50000 0.50000 0.50000
Possibly too few bands at point 73 -0.37500 -0.37500 -0.37500
Possibly too few bands at point 74 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 75 0.37500 0.37500 -0.37500
Possibly too few bands at point 76 0.50000 0.50000 -0.25000
Possibly too few bands at point 77 -0.50000 -0.50000 -0.50000
Possibly too few bands at point 78 -0.37500 -0.37500 -0.37500
Possibly too few bands at point 79 0.00000 -0.25000 0.00000
Possibly too few bands at point 80 0.12500 -0.12500 0.12500
Possibly too few bands at point 81 0.12500 0.37500 0.12500
Possibly too few bands at point 82 0.25000 0.50000 0.25000
Possibly too few bands at point 83 -0.12500 -0.37500 0.12500
Possibly too few bands at point 84 0.00000 -0.25000 0.25000
Possibly too few bands at point 85 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 86 0.00000 -0.25000 0.00000
Possibly too few bands at point 87 0.12500 0.37500 -0.12500
Possibly too few bands at point 88 0.25000 0.50000 0.00000
Possibly too few bands at point 89 -0.37500 0.12500 0.12500
Possibly too few bands at point 90 -0.25000 0.25000 0.25000
Possibly too few bands at point 91 0.25000 0.50000 0.25000
Possibly too few bands at point 92 0.37500 0.62500 0.37500
Possibly too few bands at point 93 -0.25000 -0.50000 0.25000
Possibly too few bands at point 94 -0.12500 -0.37500 0.37500
Possibly too few bands at point 95 -0.25000 -0.50000 -0.25000
Possibly too few bands at point 96 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 97 0.25000 0.50000 -0.25000
Possibly too few bands at point 98 0.37500 0.62500 -0.12500
Possibly too few bands at point 99 -0.50000 0.25000 0.25000
Possibly too few bands at point 100 -0.37500 0.37500 0.37500
Possibly too few bands at point 101 -0.62500 -0.37500 -0.62500
Possibly too few bands at point 102 -0.50000 -0.25000 -0.50000
Possibly too few bands at point 103 0.62500 0.37500 -0.62500
Possibly too few bands at point 104 0.75000 0.50000 -0.50000
Possibly too few bands at point 105 0.62500 0.37500 0.62500
Possibly too few bands at point 106 0.75000 0.50000 0.75000
Possibly too few bands at point 107 -0.62500 -0.37500 0.62500
Possibly too few bands at point 108 -0.50000 -0.25000 0.75000
Possibly too few bands at point 109 0.37500 -0.62500 -0.62500
Possibly too few bands at point 110 0.50000 -0.50000 -0.50000
Possibly too few bands at point 111 -0.50000 -0.25000 -0.50000
Possibly too few bands at point 112 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 113 0.50000 0.25000 -0.50000
Possibly too few bands at point 114 0.62500 0.37500 -0.37500
Possibly too few bands at point 115 0.50000 0.25000 0.50000
Possibly too few bands at point 116 0.62500 0.37500 0.62500
Possibly too few bands at point 117 -0.50000 -0.25000 0.50000
Possibly too few bands at point 118 -0.37500 -0.12500 0.62500
Possibly too few bands at point 119 0.25000 -0.50000 -0.50000
Possibly too few bands at point 120 0.37500 -0.37500 -0.37500
Possibly too few bands at point 121 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 122 -0.25000 0.00000 -0.25000
Possibly too few bands at point 123 0.37500 0.12500 -0.37500
Possibly too few bands at point 124 0.50000 0.25000 -0.25000
Possibly too few bands at point 125 0.37500 0.12500 0.37500
Possibly too few bands at point 126 0.50000 0.25000 0.50000
Possibly too few bands at point 127 -0.37500 -0.12500 0.37500
Possibly too few bands at point 128 -0.25000 0.00000 0.50000
Possibly too few bands at point 129 0.12500 -0.37500 -0.37500
Possibly too few bands at point 130 0.25000 -0.25000 -0.25000
Possibly too few bands at point 131 -0.25000 0.00000 -0.25000
Possibly too few bands at point 132 -0.12500 0.12500 -0.12500
Possibly too few bands at point 133 0.25000 0.00000 -0.25000
Possibly too few bands at point 134 0.37500 0.12500 -0.12500
Possibly too few bands at point 135 0.00000 -0.50000 0.00000
Possibly too few bands at point 136 0.12500 -0.37500 0.12500
Possibly too few bands at point 137 0.12500 0.62500 0.12500
Possibly too few bands at point 138 0.25000 0.75000 0.25000
Possibly too few bands at point 139 -0.12500 -0.62500 0.12500
Possibly too few bands at point 140 0.00000 -0.50000 0.25000
Possibly too few bands at point 141 -0.12500 -0.62500 -0.12500
Possibly too few bands at point 142 0.00000 -0.50000 0.00000
Possibly too few bands at point 143 0.12500 0.62500 -0.12500
Possibly too few bands at point 144 0.25000 0.75000 0.00000
Possibly too few bands at point 145 -0.62500 0.12500 0.12500
Possibly too few bands at point 146 -0.50000 0.25000 0.25000
Possibly too few bands at point 147 -0.75000 -0.25000 -0.75000
Possibly too few bands at point 148 -0.62500 -0.12500 -0.62500
Possibly too few bands at point 149 0.75000 0.25000 -0.75000
Possibly too few bands at point 150 0.87500 0.37500 -0.62500
Possibly too few bands at point 151 0.75000 0.25000 0.75000
Possibly too few bands at point 152 0.87500 0.37500 0.87500
Possibly too few bands at point 153 -0.75000 -0.25000 0.75000
Possibly too few bands at point 154 -0.62500 -0.12500 0.87500
Possibly too few bands at point 155 0.25000 -0.75000 -0.75000
Possibly too few bands at point 156 0.37500 -0.62500 -0.62500
Possibly too few bands at point 157 -0.62500 -0.12500 -0.62500
Possibly too few bands at point 158 -0.50000 0.00000 -0.50000
Possibly too few bands at point 159 0.62500 0.12500 -0.62500
Possibly too few bands at point 160 0.75000 0.25000 -0.50000
Possibly too few bands at point 161 0.62500 0.12500 0.62500
Possibly too few bands at point 162 0.75000 0.25000 0.75000
Possibly too few bands at point 163 -0.62500 -0.12500 0.62500
Possibly too few bands at point 164 -0.50000 0.00000 0.75000
Possibly too few bands at point 165 0.12500 -0.62500 -0.62500
Possibly too few bands at point 166 0.25000 -0.50000 -0.50000
Possibly too few bands at point 167 -0.50000 0.00000 -0.50000
Possibly too few bands at point 168 -0.37500 0.12500 -0.37500
Possibly too few bands at point 169 0.50000 0.00000 -0.50000
Possibly too few bands at point 170 0.62500 0.12500 -0.37500
Possibly too few bands at point 171 0.00000 -0.75000 0.00000
Possibly too few bands at point 172 0.12500 -0.62500 0.12500
Possibly too few bands at point 173 -0.87500 -0.12500 -0.87500
Possibly too few bands at point 174 -0.75000 0.00000 -0.75000
Possibly too few bands at point 175 0.87500 0.12500 -0.87500
Possibly too few bands at point 176 1.00000 0.25000 -0.75000
Possibly too few bands at point 177 0.87500 0.12500 0.87500
Possibly too few bands at point 178 1.00000 0.25000 1.00000
Possibly too few bands at point 179 -0.87500 -0.12500 0.87500
Possibly too few bands at point 180 -0.75000 0.00000 1.00000
Possibly too few bands at point 181 0.12500 -0.87500 -0.87500
Possibly too few bands at point 182 0.25000 -0.75000 -0.75000
Possibly too few bands at point 183 -0.75000 0.00000 -0.75000
Possibly too few bands at point 184 -0.62500 0.12500 -0.62500
Possibly too few bands at point 185 0.75000 0.00000 -0.75000
Possibly too few bands at point 186 0.87500 0.12500 -0.62500
Possibly too few bands at point 187 0.25000 0.50000 0.00000
Possibly too few bands at point 188 0.37500 0.62500 0.12500
Possibly too few bands at point 189 -0.25000 -0.50000 0.00000
Possibly too few bands at point 190 -0.12500 -0.37500 0.12500
Possibly too few bands at point 191 -0.50000 0.25000 0.00000
Possibly too few bands at point 192 -0.37500 0.37500 0.12500
Possibly too few bands at point 193 -0.62500 -0.37500 -0.87500
Possibly too few bands at point 194 -0.50000 -0.25000 -0.75000
Possibly too few bands at point 195 0.62500 0.37500 -0.87500
Possibly too few bands at point 196 0.75000 0.50000 -0.75000
Possibly too few bands at point 197 0.62500 0.37500 0.87500
Possibly too few bands at point 198 0.75000 0.50000 1.00000
Possibly too few bands at point 199 -0.62500 -0.37500 0.87500
Possibly too few bands at point 200 -0.50000 -0.25000 1.00000
Possibly too few bands at point 201 0.37500 -0.62500 -0.87500
Possibly too few bands at point 202 0.50000 -0.50000 -0.75000
Possibly too few bands at point 203 0.37500 -0.62500 0.87500
Possibly too few bands at point 204 0.50000 -0.50000 1.00000
Possibly too few bands at point 205 -0.37500 0.62500 -0.87500
Possibly too few bands at point 206 -0.25000 0.75000 -0.75000
Possibly too few bands at point 207 -0.50000 -0.25000 -0.75000
Possibly too few bands at point 208 -0.37500 -0.12500 -0.62500
Possibly too few bands at point 209 0.50000 0.25000 -0.75000
Possibly too few bands at point 210 0.62500 0.37500 -0.62500
Possibly too few bands at point 211 0.25000 -0.50000 0.75000
Possibly too few bands at point 212 0.37500 -0.37500 0.87500
Possibly too few bands at point 213 -0.75000 -0.25000 -1.00000
Possibly too few bands at point 214 -0.62500 -0.12500 -0.87500
Possibly too few bands at point 215 0.75000 0.25000 -1.00000
Possibly too few bands at point 216 0.87500 0.37500 -0.87500
Possibly too few bands at point 217 0.25000 -0.75000 -1.00000
Possibly too few bands at point 218 0.37500 -0.62500 -0.87500
Possibly too few bands at point 219 -0.62500 -0.12500 -0.87500
Possibly too few bands at point 220 -0.50000 0.00000 -0.75000
Possibly too few bands at point 221 0.62500 0.12500 -0.87500
Possibly too few bands at point 222 0.75000 0.25000 -0.75000
Possibly too few bands at point 223 0.62500 0.12500 0.87500
Possibly too few bands at point 224 0.75000 0.25000 1.00000
Possibly too few bands at point 225 -0.62500 -0.12500 0.87500
Possibly too few bands at point 226 -0.50000 0.00000 1.00000
Possibly too few bands at point 227 0.12500 -0.62500 -0.87500
Possibly too few bands at point 228 0.25000 -0.50000 -0.75000
Possibly too few bands at point 229 0.12500 -0.62500 0.87500
Possibly too few bands at point 230 0.25000 -0.50000 1.00000
Possibly too few bands at point 231 -0.12500 0.62500 -0.87500
Possibly too few bands at point 232 0.00000 0.75000 -0.75000
Possibly too few bands at point 233 -0.50000 0.00000 -0.75000
Possibly too few bands at point 234 -0.37500 0.12500 -0.62500
Possibly too few bands at point 235 0.50000 0.00000 -0.75000
Possibly too few bands at point 236 0.62500 0.12500 -0.62500
Possibly too few bands at point 237 -0.50000 0.00000 0.75000
Possibly too few bands at point 238 -0.37500 0.12500 0.87500
Possibly too few bands at point 239 0.25000 -1.00000 0.00000
Possibly too few bands at point 240 0.37500 -0.87500 0.12500
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 = ( 0.1250000 0.1250000 0.1250000 )
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 : 1.20s CPU 1.28s WALL
Number of q in the star = 8
List of q in the star:
1 0.125000000 0.125000000 0.125000000
2 -0.125000000 0.125000000 -0.125000000
3 0.125000000 -0.125000000 -0.125000000
4 0.125000000 -0.125000000 0.125000000
5 -0.125000000 0.125000000 0.125000000
6 -0.125000000 -0.125000000 -0.125000000
7 -0.125000000 -0.125000000 0.125000000
8 0.125000000 0.125000000 -0.125000000
Diagonalizing the dynamical matrix
q = ( 0.125000000 0.125000000 0.125000000 )
**************************************************************************
freq ( 1) = 1.899681 [THz] = 63.366539 [cm-1]
freq ( 2) = 1.899681 [THz] = 63.366539 [cm-1]
freq ( 3) = 3.456798 [THz] = 115.306364 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 63.4 [cm-1] --> E L_3
freq ( 3 - 3) = 115.3 [cm-1] --> A_1 L_1
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 0.12500 0.37500 0.12500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.00000 0.50000 0.00000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 -0.12500 0.62500 -0.12500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.75000 -0.25000 0.75000
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 0.12500 0.62500 0.12500
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.00000 0.75000 0.00000
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 0.87500 -0.12500 0.87500
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.75000 0.00000 0.75000
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.62500 0.12500 0.62500
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.50000 0.25000 0.50000
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 0.12500 0.87500 0.12500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.00000 0.00000 1.00000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 0.87500 0.12500 0.87500
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.75000 0.25000 0.75000
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 1.12500 0.12500 1.12500
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.00000 0.25000 1.00000
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 0.00000 0.75000 0.25000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 0.87500 -0.12500 1.12500
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.75000 0.00000 1.00000
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.00000 0.00000 1.25000
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 0.87500 0.12500 1.12500
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.75000 0.25000 1.00000
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.00000 -0.75000 0.25000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -0.25000 -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 0.37500
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 0.37500 0.37500 0.12500
Possibly too few bands at point 65 0.25000 0.25000 0.25000
Possibly too few bands at point 66 0.50000 0.50000 0.50000
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 0.50000 0.50000 0.00000
Possibly too few bands at point 71 0.37500 0.37500 0.37500
Possibly too few bands at point 72 0.62500 0.62500 0.62500
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 0.62500 0.62500 -0.12500
Possibly too few bands at point 77 -0.50000 -0.50000 -0.50000
Possibly too few bands at point 78 -0.25000 -0.25000 -0.25000
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 0.37500
Possibly too few bands at point 83 -0.12500 -0.37500 0.12500
Possibly too few bands at point 84 0.12500 -0.12500 0.37500
Possibly too few bands at point 85 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 86 0.12500 -0.12500 0.12500
Possibly too few bands at point 87 0.12500 0.37500 -0.12500
Possibly too few bands at point 88 0.37500 0.62500 0.12500
Possibly too few bands at point 89 -0.37500 0.12500 0.12500
Possibly too few bands at point 90 -0.12500 0.37500 0.37500
Possibly too few bands at point 91 0.25000 0.50000 0.25000
Possibly too few bands at point 92 0.50000 0.75000 0.50000
Possibly too few bands at point 93 -0.25000 -0.50000 0.25000
Possibly too few bands at point 94 0.00000 -0.25000 0.50000
Possibly too few bands at point 95 -0.25000 -0.50000 -0.25000
Possibly too few bands at point 96 0.00000 -0.25000 0.00000
Possibly too few bands at point 97 0.25000 0.50000 -0.25000
Possibly too few bands at point 98 0.50000 0.75000 0.00000
Possibly too few bands at point 99 -0.50000 0.25000 0.25000
Possibly too few bands at point 100 -0.25000 0.50000 0.50000
Possibly too few bands at point 101 -0.62500 -0.37500 -0.62500
Possibly too few bands at point 102 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 103 0.62500 0.37500 -0.62500
Possibly too few bands at point 104 0.87500 0.62500 -0.37500
Possibly too few bands at point 105 0.62500 0.37500 0.62500
Possibly too few bands at point 106 0.87500 0.62500 0.87500
Possibly too few bands at point 107 -0.62500 -0.37500 0.62500
Possibly too few bands at point 108 -0.37500 -0.12500 0.87500
Possibly too few bands at point 109 0.37500 -0.62500 -0.62500
Possibly too few bands at point 110 0.62500 -0.37500 -0.37500
Possibly too few bands at point 111 -0.50000 -0.25000 -0.50000
Possibly too few bands at point 112 -0.25000 0.00000 -0.25000
Possibly too few bands at point 113 0.50000 0.25000 -0.50000
Possibly too few bands at point 114 0.75000 0.50000 -0.25000
Possibly too few bands at point 115 0.50000 0.25000 0.50000
Possibly too few bands at point 116 0.75000 0.50000 0.75000
Possibly too few bands at point 117 -0.50000 -0.25000 0.50000
Possibly too few bands at point 118 -0.25000 0.00000 0.75000
Possibly too few bands at point 119 0.25000 -0.50000 -0.50000
Possibly too few bands at point 120 0.50000 -0.25000 -0.25000
Possibly too few bands at point 121 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 122 -0.12500 0.12500 -0.12500
Possibly too few bands at point 123 0.37500 0.12500 -0.37500
Possibly too few bands at point 124 0.62500 0.37500 -0.12500
Possibly too few bands at point 125 0.37500 0.12500 0.37500
Possibly too few bands at point 126 0.62500 0.37500 0.62500
Possibly too few bands at point 127 -0.37500 -0.12500 0.37500
Possibly too few bands at point 128 -0.12500 0.12500 0.62500
Possibly too few bands at point 129 0.12500 -0.37500 -0.37500
Possibly too few bands at point 130 0.37500 -0.12500 -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 0.00000
Possibly too few bands at point 133 0.25000 0.00000 -0.25000
Possibly too few bands at point 134 0.50000 0.25000 0.00000
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 0.37500
Possibly too few bands at point 139 -0.12500 -0.62500 0.12500
Possibly too few bands at point 140 0.12500 -0.37500 0.37500
Possibly too few bands at point 141 -0.12500 -0.62500 -0.12500
Possibly too few bands at point 142 0.12500 -0.37500 0.12500
Possibly too few bands at point 143 0.12500 0.62500 -0.12500
Possibly too few bands at point 144 0.37500 0.87500 0.12500
Possibly too few bands at point 145 -0.62500 0.12500 0.12500
Possibly too few bands at point 146 -0.37500 0.37500 0.37500
Possibly too few bands at point 147 -0.75000 -0.25000 -0.75000
Possibly too few bands at point 148 -0.50000 0.00000 -0.50000
Possibly too few bands at point 149 0.75000 0.25000 -0.75000
Possibly too few bands at point 150 1.00000 0.50000 -0.50000
Possibly too few bands at point 151 0.75000 0.25000 0.75000
Possibly too few bands at point 152 1.00000 0.50000 1.00000
Possibly too few bands at point 153 -0.75000 -0.25000 0.75000
Possibly too few bands at point 154 -0.50000 0.00000 1.00000
Possibly too few bands at point 155 0.25000 -0.75000 -0.75000
Possibly too few bands at point 156 0.50000 -0.50000 -0.50000
Possibly too few bands at point 157 -0.62500 -0.12500 -0.62500
Possibly too few bands at point 158 -0.37500 0.12500 -0.37500
Possibly too few bands at point 159 0.62500 0.12500 -0.62500
Possibly too few bands at point 160 0.87500 0.37500 -0.37500
Possibly too few bands at point 161 0.62500 0.12500 0.62500
Possibly too few bands at point 162 0.87500 0.37500 0.87500
Possibly too few bands at point 163 -0.62500 -0.12500 0.62500
Possibly too few bands at point 164 -0.37500 0.12500 0.87500
Possibly too few bands at point 165 0.12500 -0.62500 -0.62500
Possibly too few bands at point 166 0.37500 -0.37500 -0.37500
Possibly too few bands at point 167 -0.50000 0.00000 -0.50000
Possibly too few bands at point 168 -0.25000 0.25000 -0.25000
Possibly too few bands at point 169 0.50000 0.00000 -0.50000
Possibly too few bands at point 170 0.75000 0.25000 -0.25000
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 -0.62500
Possibly too few bands at point 175 0.87500 0.12500 -0.87500
Possibly too few bands at point 176 1.12500 0.37500 -0.62500
Possibly too few bands at point 177 0.87500 0.12500 0.87500
Possibly too few bands at point 178 1.12500 0.37500 1.12500
Possibly too few bands at point 179 -0.87500 -0.12500 0.87500
Possibly too few bands at point 180 -0.62500 0.12500 1.12500
Possibly too few bands at point 181 0.12500 -0.87500 -0.87500
Possibly too few bands at point 182 0.37500 -0.62500 -0.62500
Possibly too few bands at point 183 -0.75000 0.00000 -0.75000
Possibly too few bands at point 184 -0.50000 0.25000 -0.50000
Possibly too few bands at point 185 0.75000 0.00000 -0.75000
Possibly too few bands at point 186 1.00000 0.25000 -0.50000
Possibly too few bands at point 187 0.25000 0.50000 0.00000
Possibly too few bands at point 188 0.50000 0.75000 0.25000
Possibly too few bands at point 189 -0.25000 -0.50000 0.00000
Possibly too few bands at point 190 0.00000 -0.25000 0.25000
Possibly too few bands at point 191 -0.50000 0.25000 0.00000
Possibly too few bands at point 192 -0.25000 0.50000 0.25000
Possibly too few bands at point 193 -0.62500 -0.37500 -0.87500
Possibly too few bands at point 194 -0.37500 -0.12500 -0.62500
Possibly too few bands at point 195 0.62500 0.37500 -0.87500
Possibly too few bands at point 196 0.87500 0.62500 -0.62500
Possibly too few bands at point 197 0.62500 0.37500 0.87500
Possibly too few bands at point 198 0.87500 0.62500 1.12500
Possibly too few bands at point 199 -0.62500 -0.37500 0.87500
Possibly too few bands at point 200 -0.37500 -0.12500 1.12500
Possibly too few bands at point 201 0.37500 -0.62500 -0.87500
Possibly too few bands at point 202 0.62500 -0.37500 -0.62500
Possibly too few bands at point 203 0.37500 -0.62500 0.87500
Possibly too few bands at point 204 0.62500 -0.37500 1.12500
Possibly too few bands at point 205 -0.37500 0.62500 -0.87500
Possibly too few bands at point 206 -0.12500 0.87500 -0.62500
Possibly too few bands at point 207 -0.50000 -0.25000 -0.75000
Possibly too few bands at point 208 -0.25000 0.00000 -0.50000
Possibly too few bands at point 209 0.50000 0.25000 -0.75000
Possibly too few bands at point 210 0.75000 0.50000 -0.50000
Possibly too few bands at point 211 0.25000 -0.50000 0.75000
Possibly too few bands at point 212 0.50000 -0.25000 1.00000
Possibly too few bands at point 213 -0.75000 -0.25000 -1.00000
Possibly too few bands at point 214 -0.50000 0.00000 -0.75000
Possibly too few bands at point 215 0.75000 0.25000 -1.00000
Possibly too few bands at point 216 1.00000 0.50000 -0.75000
Possibly too few bands at point 217 0.25000 -0.75000 -1.00000
Possibly too few bands at point 218 0.50000 -0.50000 -0.75000
Possibly too few bands at point 219 -0.62500 -0.12500 -0.87500
Possibly too few bands at point 220 -0.37500 0.12500 -0.62500
Possibly too few bands at point 221 0.62500 0.12500 -0.87500
Possibly too few bands at point 222 0.87500 0.37500 -0.62500
Possibly too few bands at point 223 0.62500 0.12500 0.87500
Possibly too few bands at point 224 0.87500 0.37500 1.12500
Possibly too few bands at point 225 -0.62500 -0.12500 0.87500
Possibly too few bands at point 226 -0.37500 0.12500 1.12500
Possibly too few bands at point 227 0.12500 -0.62500 -0.87500
Possibly too few bands at point 228 0.37500 -0.37500 -0.62500
Possibly too few bands at point 229 0.12500 -0.62500 0.87500
Possibly too few bands at point 230 0.37500 -0.37500 1.12500
Possibly too few bands at point 231 -0.12500 0.62500 -0.87500
Possibly too few bands at point 232 0.12500 0.87500 -0.62500
Possibly too few bands at point 233 -0.50000 0.00000 -0.75000
Possibly too few bands at point 234 -0.25000 0.25000 -0.50000
Possibly too few bands at point 235 0.50000 0.00000 -0.75000
Possibly too few bands at point 236 0.75000 0.25000 -0.50000
Possibly too few bands at point 237 -0.50000 0.00000 0.75000
Possibly too few bands at point 238 -0.25000 0.25000 1.00000
Possibly too few bands at point 239 0.25000 -1.00000 0.00000
Possibly too few bands at point 240 0.50000 -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 = ( 0.2500000 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 : 1.22s CPU 1.29s 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) = 3.512799 [THz] = 117.174353 [cm-1]
freq ( 2) = 3.512799 [THz] = 117.174353 [cm-1]
freq ( 3) = 6.337369 [THz] = 211.391861 [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 = 0.3750000 0.3750000 0.3750000
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 27 434 434 141
Max 61 61 28 435 435 142
Sum 121 121 55 869 869 283
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 0.37500 0.37500 0.37500
Possibly too few bands at point 3 -0.12500 0.12500 -0.12500
Possibly too few bands at point 4 0.25000 0.50000 0.25000
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.12500 0.62500 0.12500
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.00000 0.75000 0.00000
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 0.87500 -0.12500 0.87500
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.37500 0.62500 0.37500
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.25000 0.75000 0.25000
Possibly too few bands at point 15 -0.25000 0.50000 -0.25000
Possibly too few bands at point 16 0.12500 0.87500 0.12500
Possibly too few bands at point 17 0.62500 -0.37500 0.62500
Possibly too few bands at point 18 1.00000 0.00000 1.00000
Possibly too few bands at point 19 0.50000 -0.25000 0.50000
Possibly too few bands at point 20 0.87500 0.12500 0.87500
Possibly too few bands at point 21 0.37500 -0.12500 0.37500
Possibly too few bands at point 22 0.75000 0.25000 0.75000
Possibly too few bands at point 23 0.25000 0.00000 0.25000
Possibly too few bands at point 24 0.62500 0.37500 0.62500
Possibly too few bands at point 25 0.00000 0.50000 0.00000
Possibly too few bands at point 26 0.37500 0.87500 0.37500
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.25000 1.00000 0.25000
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.12500 0.12500 1.12500
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.00000 0.25000 1.00000
Possibly too few bands at point 33 0.50000 0.00000 0.50000
Possibly too few bands at point 34 0.87500 0.37500 0.87500
Possibly too few bands at point 35 0.00000 0.75000 0.00000
Possibly too few bands at point 36 0.37500 1.12500 0.37500
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.25000 0.25000 1.25000
Possibly too few bands at point 39 0.75000 0.00000 0.75000
Possibly too few bands at point 40 1.12500 0.37500 1.12500
Possibly too few bands at point 41 0.00000 -1.00000 0.00000
Possibly too few bands at point 42 0.37500 -0.62500 0.37500
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.12500 0.87500 0.37500
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.00000 0.00000 1.25000
Possibly too few bands at point 47 0.50000 -0.25000 0.75000
Possibly too few bands at point 48 0.87500 0.12500 1.12500
Possibly too few bands at point 49 0.75000 -0.25000 1.00000
Possibly too few bands at point 50 1.12500 0.12500 1.37500
Possibly too few bands at point 51 0.62500 -0.12500 0.87500
Possibly too few bands at point 52 1.00000 0.25000 1.25000
Possibly too few bands at point 53 0.50000 0.00000 0.75000
Possibly too few bands at point 54 0.87500 0.37500 1.12500
Possibly too few bands at point 55 -0.25000 -1.00000 0.00000
Possibly too few bands at point 56 0.12500 -0.62500 0.37500
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 -0.12500 -0.62500 0.37500
Possibly too few bands at point 59 0.12500 0.12500 0.12500
Possibly too few bands at point 60 0.50000 0.50000 0.50000
Possibly too few bands at point 61 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 62 0.25000 0.25000 0.25000
Possibly too few bands at point 63 0.12500 0.12500 -0.12500
Possibly too few bands at point 64 0.50000 0.50000 0.25000
Possibly too few bands at point 65 0.25000 0.25000 0.25000
Possibly too few bands at point 66 0.62500 0.62500 0.62500
Possibly too few bands at point 67 -0.25000 -0.25000 -0.25000
Possibly too few bands at point 68 0.12500 0.12500 0.12500
Possibly too few bands at point 69 0.25000 0.25000 -0.25000
Possibly too few bands at point 70 0.62500 0.62500 0.12500
Possibly too few bands at point 71 0.37500 0.37500 0.37500
Possibly too few bands at point 72 0.75000 0.75000 0.75000
Possibly too few bands at point 73 -0.37500 -0.37500 -0.37500
Possibly too few bands at point 74 0.00000 0.00000 0.00000
Possibly too few bands at point 75 0.37500 0.37500 -0.37500
Possibly too few bands at point 76 0.75000 0.75000 0.00000
Possibly too few bands at point 77 -0.50000 -0.50000 -0.50000
Possibly too few bands at point 78 -0.12500 -0.12500 -0.12500
Possibly too few bands at point 79 0.00000 -0.25000 0.00000
Possibly too few bands at point 80 0.37500 0.12500 0.37500
Possibly too few bands at point 81 0.12500 0.37500 0.12500
Possibly too few bands at point 82 0.50000 0.75000 0.50000
Possibly too few bands at point 83 -0.12500 -0.37500 0.12500
Possibly too few bands at point 84 0.25000 0.00000 0.50000
Possibly too few bands at point 85 -0.12500 -0.37500 -0.12500
Possibly too few bands at point 86 0.25000 0.00000 0.25000
Possibly too few bands at point 87 0.12500 0.37500 -0.12500
Possibly too few bands at point 88 0.50000 0.75000 0.25000
Possibly too few bands at point 89 -0.37500 0.12500 0.12500
Possibly too few bands at point 90 0.00000 0.50000 0.50000
Possibly too few bands at point 91 0.25000 0.50000 0.25000
Possibly too few bands at point 92 0.62500 0.87500 0.62500
Possibly too few bands at point 93 -0.25000 -0.50000 0.25000
Possibly too few bands at point 94 0.12500 -0.12500 0.62500
Possibly too few bands at point 95 -0.25000 -0.50000 -0.25000
Possibly too few bands at point 96 0.12500 -0.12500 0.12500
Possibly too few bands at point 97 0.25000 0.50000 -0.25000
Possibly too few bands at point 98 0.62500 0.87500 0.12500
Possibly too few bands at point 99 -0.50000 0.25000 0.25000
Possibly too few bands at point 100 -0.12500 0.62500 0.62500
Possibly too few bands at point 101 -0.62500 -0.37500 -0.62500
Possibly too few bands at point 102 -0.25000 0.00000 -0.25000
Possibly too few bands at point 103 0.62500 0.37500 -0.62500
Possibly too few bands at point 104 1.00000 0.75000 -0.25000
Possibly too few bands at point 105 0.62500 0.37500 0.62500
Possibly too few bands at point 106 1.00000 0.75000 1.00000
Possibly too few bands at point 107 -0.62500 -0.37500 0.62500
Possibly too few bands at point 108 -0.25000 0.00000 1.00000
Possibly too few bands at point 109 0.37500 -0.62500 -0.62500
Possibly too few bands at point 110 0.75000 -0.25000 -0.25000
Possibly too few bands at point 111 -0.50000 -0.25000 -0.50000
Possibly too few bands at point 112 -0.12500 0.12500 -0.12500
Possibly too few bands at point 113 0.50000 0.25000 -0.50000
Possibly too few bands at point 114 0.87500 0.62500 -0.12500
Possibly too few bands at point 115 0.50000 0.25000 0.50000
Possibly too few bands at point 116 0.87500 0.62500 0.87500
Possibly too few bands at point 117 -0.50000 -0.25000 0.50000
Possibly too few bands at point 118 -0.12500 0.12500 0.87500
Possibly too few bands at point 119 0.25000 -0.50000 -0.50000
Possibly too few bands at point 120 0.62500 -0.12500 -0.12500
Possibly too few bands at point 121 -0.37500 -0.12500 -0.37500
Possibly too few bands at point 122 0.00000 0.25000 0.00000
Possibly too few bands at point 123 0.37500 0.12500 -0.37500
Possibly too few bands at point 124 0.75000 0.50000 0.00000
Possibly too few bands at point 125 0.37500 0.12500 0.37500
Possibly too few bands at point 126 0.75000 0.50000 0.75000
Possibly too few bands at point 127 -0.37500 -0.12500 0.37500
Possibly too few bands at point 128 0.00000 0.25000 0.75000
Possibly too few bands at point 129 0.12500 -0.37500 -0.37500
Possibly too few bands at point 130 0.50000 0.00000 0.00000
Possibly too few bands at point 131 -0.25000 0.00000 -0.25000
Possibly too few bands at point 132 0.12500 0.37500 0.12500
Possibly too few bands at point 133 0.25000 0.00000 -0.25000
Possibly too few bands at point 134 0.62500 0.37500 0.12500
Possibly too few bands at point 135 0.00000 -0.50000 0.00000
Possibly too few bands at point 136 0.37500 -0.12500 0.37500
Possibly too few bands at point 137 0.12500 0.62500 0.12500
Possibly too few bands at point 138 0.50000 1.00000 0.50000
Possibly too few bands at point 139 -0.12500 -0.62500 0.12500
Possibly too few bands at point 140 0.25000 -0.25000 0.50000
Possibly too few bands at point 141 -0.12500 -0.62500 -0.12500
Possibly too few bands at point 142 0.25000 -0.25000 0.25000
Possibly too few bands at point 143 0.12500 0.62500 -0.12500
Possibly too few bands at point 144 0.50000 1.00000 0.25000
Possibly too few bands at point 145 -0.62500 0.12500 0.12500
Possibly too few bands at point 146 -0.25000 0.50000 0.50000
Possibly too few bands at point 147 -0.75000 -0.25000 -0.75000
Possibly too few bands at point 148 -0.37500 0.12500 -0.37500
Possibly too few bands at point 149 0.75000 0.25000 -0.75000
Possibly too few bands at point 150 1.12500 0.62500 -0.37500
Possibly too few bands at point 151 0.75000 0.25000 0.75000
Possibly too few bands at point 152 1.12500 0.62500 1.12500
Possibly too few bands at point 153 -0.75000 -0.25000 0.75000
Possibly too few bands at point 154 -0.37500 0.12500 1.12500
Possibly too few bands at point 155 0.25000 -0.75000 -0.75000
Possibly too few bands at point 156 0.62500 -0.37500 -0.37500
Possibly too few bands at point 157 -0.62500 -0.12500 -0.62500
Possibly too few bands at point 158 -0.25000 0.25000 -0.25000
Possibly too few bands at point 159 0.62500 0.12500 -0.62500
Possibly too few bands at point 160 1.00000 0.50000 -0.25000
Possibly too few bands at point 161 0.62500 0.12500 0.62500
Possibly too few bands at point 162 1.00000 0.50000 1.00000
Possibly too few bands at point 163 -0.62500 -0.12500 0.62500
Possibly too few bands at point 164 -0.25000 0.25000 1.00000
Possibly too few bands at point 165 0.12500 -0.62500 -0.62500
Possibly too few bands at point 166 0.50000 -0.25000 -0.25000
Possibly too few bands at point 167 -0.50000 0.00000 -0.50000
Possibly too few bands at point 168 -0.12500 0.37500 -0.12500
Possibly too few bands at point 169 0.50000 0.00000 -0.50000
Possibly too few bands at point 170 0.87500 0.37500 -0.12500
Possibly too few bands at point 171 0.00000 -0.75000 0.00000
Possibly too few bands at point 172 0.37500 -0.37500 0.37500
Possibly too few bands at point 173 -0.87500 -0.12500 -0.87500
Possibly too few bands at point 174 -0.50000 0.25000 -0.50000
Possibly too few bands at point 175 0.87500 0.12500 -0.87500
Possibly too few bands at point 176 1.25000 0.50000 -0.50000
Possibly too few bands at point 177 0.87500 0.12500 0.87500
Possibly too few bands at point 178 1.25000 0.50000 1.25000
Possibly too few bands at point 179 -0.87500 -0.12500 0.87500
Possibly too few bands at point 180 -0.50000 0.25000 1.25000
Possibly too few bands at point 181 0.12500 -0.87500 -0.87500
Possibly too few bands at point 182 0.50000 -0.50000 -0.50000
Possibly too few bands at point 183 -0.75000 0.00000 -0.75000
Possibly too few bands at point 184 -0.37500 0.37500 -0.37500
Possibly too few bands at point 185 0.75000 0.00000 -0.75000
Possibly too few bands at point 186 1.12500 0.37500 -0.37500
Possibly too few bands at point 187 0.25000 0.50000 0.00000
Possibly too few bands at point 188 0.62500 0.87500 0.37500
Possibly too few bands at point 189 -0.25000 -0.50000 0.00000
Possibly too few bands at point 190 0.12500 -0.12500 0.37500
Possibly too few bands at point 191 -0.50000 0.25000 0.00000
Possibly too few bands at point 192 -0.12500 0.62500 0.37500
Possibly too few bands at point 193 -0.62500 -0.37500 -0.87500
Possibly too few bands at point 194 -0.25000 0.00000 -0.50000
Possibly too few bands at point 195 0.62500 0.37500 -0.87500
Possibly too few bands at point 196 1.00000 0.75000 -0.50000
Possibly too few bands at point 197 0.62500 0.37500 0.87500
Possibly too few bands at point 198 1.00000 0.75000 1.25000
Possibly too few bands at point 199 -0.62500 -0.37500 0.87500
Possibly too few bands at point 200 -0.25000 0.00000 1.25000
Possibly too few bands at point 201 0.37500 -0.62500 -0.87500
Possibly too few bands at point 202 0.75000 -0.25000 -0.50000
Possibly too few bands at point 203 0.37500 -0.62500 0.87500
Possibly too few bands at point 204 0.75000 -0.25000 1.25000
Possibly too few bands at point 205 -0.37500 0.62500 -0.87500
Possibly too few bands at point 206 0.00000 1.00000 -0.50000
Possibly too few bands at point 207 -0.50000 -0.25000 -0.75000
Possibly too few bands at point 208 -0.12500 0.12500 -0.37500
Possibly too few bands at point 209 0.50000 0.25000 -0.75000
Possibly too few bands at point 210 0.87500 0.62500 -0.37500
Possibly too few bands at point 211 0.25000 -0.50000 0.75000
Possibly too few bands at point 212 0.62500 -0.12500 1.12500
Possibly too few bands at point 213 -0.75000 -0.25000 -1.00000
Possibly too few bands at point 214 -0.37500 0.12500 -0.62500
Possibly too few bands at point 215 0.75000 0.25000 -1.00000
Possibly too few bands at point 216 1.12500 0.62500 -0.62500
Possibly too few bands at point 217 0.25000 -0.75000 -1.00000
Possibly too few bands at point 218 0.62500 -0.37500 -0.62500
Possibly too few bands at point 219 -0.62500 -0.12500 -0.87500
Possibly too few bands at point 220 -0.25000 0.25000 -0.50000
Possibly too few bands at point 221 0.62500 0.12500 -0.87500
Possibly too few bands at point 222 1.00000 0.50000 -0.50000
Possibly too few bands at point 223 0.62500 0.12500 0.87500
Possibly too few bands at point 224 1.00000 0.50000 1.25000
Possibly too few bands at point 225 -0.62500 -0.12500 0.87500
Possibly too few bands at point 226 -0.25000 0.25000 1.25000
Possibly too few bands at point 227 0.12500 -0.62500 -0.87500
Possibly too few bands at point 228 0.50000 -0.25000 -0.50000
Possibly too few bands at point 229 0.12500 -0.62500 0.87500
Possibly too few bands at point 230 0.50000 -0.25000 1.25000
Possibly too few bands at point 231 -0.12500 0.62500 -0.87500
Possibly too few bands at point 232 0.25000 1.00000 -0.50000
Possibly too few bands at point 233 -0.50000 0.00000 -0.75000
Possibly too few bands at point 234 -0.12500 0.37500 -0.37500
Possibly too few bands at point 235 0.50000 0.00000 -0.75000
Possibly too few bands at point 236 0.87500 0.37500 -0.37500
Possibly too few bands at point 237 -0.50000 0.00000 0.75000
Possibly too few bands at point 238 -0.12500 0.37500 1.12500
Possibly too few bands at point 239 0.25000 -1.00000 0.00000
Possibly too few bands at point 240 0.62500 -0.62500 0.37500
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 = ( 0.3750000 0.3750000 0.3750000 )
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 : 1.23s CPU 1.31s WALL
Number of q in the star = 8
List of q in the star:
1 0.375000000 0.375000000 0.375000000
2 -0.375000000 0.375000000 -0.375000000
3 0.375000000 -0.375000000 -0.375000000
4 0.375000000 -0.375000000 0.375000000
5 -0.375000000 0.375000000 0.375000000
6 -0.375000000 -0.375000000 -0.375000000
7 -0.375000000 -0.375000000 0.375000000
8 0.375000000 0.375000000 -0.375000000
Diagonalizing the dynamical matrix
q = ( 0.375000000 0.375000000 0.375000000 )
**************************************************************************
freq ( 1) = 4.374898 [THz] = 145.930899 [cm-1]
freq ( 2) = 4.374898 [THz] = 145.930899 [cm-1]
freq ( 3) = 8.492395 [THz] = 283.275817 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 145.9 [cm-1] --> E L_3
freq ( 3 - 3) = 283.3 [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 30 434 434 153
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= 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 0.62500 0.37500
Possibly too few bands at point 5 -0.25000 0.25000 -0.25000
Possibly too few bands at point 6 0.25000 0.75000 0.25000
Possibly too few bands at point 7 -0.37500 0.37500 -0.37500
Possibly too few bands at point 8 0.12500 0.87500 0.12500
Possibly too few bands at point 9 0.50000 -0.50000 0.50000
Possibly too few bands at point 10 1.00000 0.00000 1.00000
Possibly too few bands at point 11 0.00000 0.25000 0.00000
Possibly too few bands at point 12 0.50000 0.75000 0.50000
Possibly too few bands at point 13 -0.12500 0.37500 -0.12500
Possibly too few bands at point 14 0.37500 0.87500 0.37500
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 1.12500 0.12500 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 0.37500 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 1.00000 0.50000
Possibly too few bands at point 27 -0.12500 0.62500 -0.12500
Possibly too few bands at point 28 0.37500 1.12500 0.37500
Possibly too few bands at point 29 0.75000 -0.25000 0.75000
Possibly too few bands at point 30 1.25000 0.25000 1.25000
Possibly too few bands at point 31 0.62500 -0.12500 0.62500
Possibly too few bands at point 32 1.12500 0.37500 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 1.25000 0.50000
Possibly too few bands at point 37 0.87500 -0.12500 0.87500
Possibly too few bands at point 38 1.37500 0.37500 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 -0.50000 0.50000
Possibly too few bands at point 43 -0.25000 0.50000 0.00000
Possibly too few bands at point 44 0.25000 1.00000 0.50000
Possibly too few bands at point 45 0.62500 -0.37500 0.87500
Possibly too few bands at point 46 1.12500 0.12500 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 0.37500 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 -0.50000 0.50000
Possibly too few bands at point 57 -0.50000 -1.00000 0.00000
Possibly too few bands at point 58 0.00000 -0.50000 0.50000
Possibly too few bands at point 59 0.12500 0.12500 0.12500
Possibly too few bands at point 60 0.62500 0.62500 0.62500
Possibly too few bands at point 61 0.25000 0.25000 0.25000
Possibly too few bands at point 62 0.75000 0.75000 0.75000
Possibly too few bands at point 63 0.37500 0.37500 0.37500
Possibly too few bands at point 64 0.87500 0.87500 0.87500
Possibly too few bands at point 65 -0.50000 -0.50000 -0.50000
Possibly too few bands at point 66 0.00000 0.00000 0.00000
Possibly too few bands at point 67 0.37500 0.12500 0.12500
Possibly too few bands at point 68 0.87500 0.62500 0.62500
Possibly too few bands at point 69 0.37500 0.12500 -0.12500
Possibly too few bands at point 70 0.87500 0.62500 0.37500
Possibly too few bands at point 71 0.50000 0.25000 0.25000
Possibly too few bands at point 72 1.00000 0.75000 0.75000
Possibly too few bands at point 73 0.50000 0.25000 -0.25000
Possibly too few bands at point 74 1.00000 0.75000 0.25000
Possibly too few bands at point 75 -0.37500 -0.62500 -0.62500
Possibly too few bands at point 76 0.12500 -0.12500 -0.12500
Possibly too few bands at point 77 -0.37500 -0.62500 0.62500
Possibly too few bands at point 78 0.12500 -0.12500 1.12500
Possibly too few bands at point 79 -0.25000 -0.50000 -0.50000
Possibly too few bands at point 80 0.25000 0.00000 0.00000
Possibly too few bands at point 81 -0.25000 -0.50000 0.50000
Possibly too few bands at point 82 0.25000 0.00000 1.00000
Possibly too few bands at point 83 -0.12500 -0.37500 -0.37500
Possibly too few bands at point 84 0.37500 0.12500 0.12500
Possibly too few bands at point 85 -0.12500 -0.37500 0.37500
Possibly too few bands at point 86 0.37500 0.12500 0.87500
Possibly too few bands at point 87 0.00000 -0.25000 0.25000
Possibly too few bands at point 88 0.50000 0.25000 0.75000
Possibly too few bands at point 89 0.62500 0.12500 0.12500
Possibly too few bands at point 90 1.12500 0.62500 0.62500
Possibly too few bands at point 91 0.62500 0.12500 -0.12500
Possibly too few bands at point 92 1.12500 0.62500 0.37500
Possibly too few bands at point 93 -0.25000 -0.75000 -0.75000
Possibly too few bands at point 94 0.25000 -0.25000 -0.25000
Possibly too few bands at point 95 -0.25000 -0.75000 0.75000
Possibly too few bands at point 96 0.25000 -0.25000 1.25000
Possibly too few bands at point 97 -0.12500 -0.62500 -0.62500
Possibly too few bands at point 98 0.37500 -0.12500 -0.12500
Possibly too few bands at point 99 -0.12500 -0.62500 0.62500
Possibly too few bands at point 100 0.37500 -0.12500 1.12500
Possibly too few bands at point 101 0.00000 -0.50000 0.50000
Possibly too few bands at point 102 0.50000 0.00000 1.00000
Possibly too few bands at point 103 -0.12500 -0.87500 -0.87500
Possibly too few bands at point 104 0.37500 -0.37500 -0.37500
Possibly too few bands at point 105 -0.12500 -0.87500 0.87500
Possibly too few bands at point 106 0.37500 -0.37500 1.37500
Possibly too few bands at point 107 0.00000 -0.75000 0.75000
Possibly too few bands at point 108 0.50000 -0.25000 1.25000
Possibly too few bands at point 109 0.50000 0.25000 0.00000
Possibly too few bands at point 110 1.00000 0.75000 0.50000
Possibly too few bands at point 111 -0.37500 -0.62500 -0.87500
Possibly too few bands at point 112 0.12500 -0.12500 -0.37500
Possibly too few bands at point 113 -0.37500 -0.62500 0.87500
Possibly too few bands at point 114 0.12500 -0.12500 1.37500
Possibly too few bands at point 115 0.37500 -0.62500 0.87500
Possibly too few bands at point 116 0.87500 -0.12500 1.37500
Possibly too few bands at point 117 -0.25000 -0.50000 -0.75000
Possibly too few bands at point 118 0.25000 0.00000 -0.25000
Possibly too few bands at point 119 0.25000 -0.50000 0.75000
Possibly too few bands at point 120 0.75000 0.00000 1.25000
Possibly too few bands at point 121 -0.25000 -0.75000 -1.00000
Possibly too few bands at point 122 0.25000 -0.25000 -0.50000
Possibly too few bands at point 123 -0.12500 -0.62500 -0.87500
Possibly too few bands at point 124 0.37500 -0.12500 -0.37500
Possibly too few bands at point 125 -0.12500 -0.62500 0.87500
Possibly too few bands at point 126 0.37500 -0.12500 1.37500
Possibly too few bands at point 127 0.12500 -0.62500 0.87500
Possibly too few bands at point 128 0.62500 -0.12500 1.37500
Possibly too few bands at point 129 0.00000 -0.50000 0.75000
Possibly too few bands at point 130 0.50000 0.00000 1.25000
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 = ( 0.5000000 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 : 1.24s CPU 1.32s 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) = 4.438931 [THz] = 148.066811 [cm-1]
freq ( 2) = 4.438931 [THz] = 148.066811 [cm-1]
freq ( 3) = 9.422560 [THz] = 314.302786 [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'
init_run : 0.09s CPU 0.09s WALL ( 15 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 15 calls)
potinit : 0.02s CPU 0.01s WALL ( 15 calls)
Called by electrons:
v_of_rho : 0.00s CPU 0.00s WALL ( 17 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 ( 51 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.00s WALL ( 51 calls)
PHONON : 1.24s CPU 1.32s WALL
INITIALIZATION:
phq_setup : 0.05s CPU 0.06s WALL ( 17 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 17 calls)
init_us_1 : 0.03s CPU 0.03s WALL ( 17 calls)
DYNAMICAL MATRIX:
phqscf : 0.00s CPU 0.00s WALL ( 17 calls)
dynmatrix : 0.02s CPU 0.02s WALL ( 17 calls)
phqscf : 0.00s CPU 0.00s WALL ( 17 calls)
phqscf : 0.00s CPU 0.00s WALL ( 17 calls)
General routines
fft : 0.00s CPU 0.00s WALL ( 51 calls)
PHONON : 1.24s CPU 1.32s WALL
This run was terminated on: 14:36:59 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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