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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:55:59
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/home/pietro/espresso-svn/tempdir/ZNO.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-PW-PBX-PBC ( 1 4 3 4 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 396 396 113 8249 8249 1285
Max 397 397 114 8250 8250 1286
Sum 1585 1585 453 32997 32997 5143
Calculation of q = 0.0000000 0.0000000 0.0000000
Normal modes for Wurtzite
bravais-lattice index = 0
lattice parameter (alat) = 6.3306 a.u.
unit-cell volume = 342.3634 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0)
celldm(1)= 6.33058 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) = ( 1.5582 0.0000 0.0000 )
a(2) = ( 0.0000 0.8660 -0.5000 )
a(3) = ( 0.0000 0.0000 1.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.6418 -0.0000 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( -0.0000 0.5774 1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Zn 65.4090 tau( 1) = ( 2.01098 0.48793 -0.05136 )
2 Zn 65.4090 tau( 2) = ( 1.23472 0.19947 0.44832 )
3 O 15.9990 tau( 3) = ( 1.05168 0.48829 -0.05181 )
4 O 15.9990 tau( 4) = ( 1.83025 0.19983 0.44881 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
2 Sym.Ops. (with q -> -q+G )
G cutoff = 324.8461 ( 8250 G-vectors) FFT grid: ( 60, 40, 40)
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 -0.2886751 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000
k( 4) = ( -0.3208812 0.0000000 0.0000000), wk = 0.2500000
k( 5) = ( -0.3208812 -0.2886751 -0.5000000), wk = 0.2500000
k( 6) = ( -0.3208812 -0.5773503 0.0000000), wk = 0.2500000
k( 7) = ( 0.0000000 0.2886751 -0.5000000), wk = 0.2500000
k( 8) = ( 0.3208812 0.2886751 -0.5000000), wk = 0.2500000
PseudoPot. # 1 for Zn read from file:
./Zn.pbe-d-hgh.UPF
MD5 check sum: 2c4cf50446965f9dcd248dd8eab3483b
Pseudo is Norm-conserving, Zval = 12.0
Generated in analytical, separable form
Using radial grid of 1201 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
PseudoPot. # 2 for O read from file:
./O.pbe-hgh.UPF
MD5 check sum: 631417d4da25374a53828d646ac41374
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 0
Mode symmetry, C_1 (1) point group:
Atomic displacements:
There are 12 irreducible representations
Representation 1 1 modes -A To be done
Representation 2 1 modes -A To be done
Representation 3 1 modes -A To be done
Representation 4 1 modes -A To be done
Representation 5 1 modes -A To be done
Representation 6 1 modes -A To be done
Representation 7 1 modes -A To be done
Representation 8 1 modes -A To be done
Representation 9 1 modes -A To be done
Representation 10 1 modes -A To be done
Representation 11 1 modes -A To be done
Representation 12 1 modes -A To be done
Alpha used in Ewald sum = 2.8000
PHONON : 1.53s CPU 1.68s WALL
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -2.7951E-02 0.0000E+00
iter # 1 total cpu time : 7.3 secs av.it.: 13.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-04
Pert. # 1: Fermi energy shift (Ry) = 8.4046E-02 0.0000E+00
iter # 2 total cpu time : 14.6 secs av.it.: 19.0
thresh= 1.061E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.287E-04
Pert. # 1: Fermi energy shift (Ry) = -3.0347E-02 0.0000E+00
iter # 3 total cpu time : 25.4 secs av.it.: 16.4
thresh= 2.071E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.117E-05
Pert. # 1: Fermi energy shift (Ry) = 6.0300E-03 0.0000E+00
iter # 4 total cpu time : 34.2 secs av.it.: 15.9
thresh= 9.549E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.304E-07
Pert. # 1: Fermi energy shift (Ry) = 3.4368E-03 0.0000E+00
iter # 5 total cpu time : 45.6 secs av.it.: 19.5
thresh= 5.748E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.327E-07
Pert. # 1: Fermi energy shift (Ry) = 3.7289E-03 0.0000E+00
iter # 6 total cpu time : 52.5 secs av.it.: 18.0
thresh= 3.643E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.347E-09
Pert. # 1: Fermi energy shift (Ry) = 3.8835E-03 0.0000E+00
iter # 7 total cpu time : 59.1 secs av.it.: 18.2
thresh= 9.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.428E-10
Pert. # 1: Fermi energy shift (Ry) = 3.1279E-03 0.0000E+00
iter # 8 total cpu time : 65.6 secs av.it.: 18.0
thresh= 1.558E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.056E-11
Pert. # 1: Fermi energy shift (Ry) = 3.7801E-03 0.0000E+00
iter # 9 total cpu time : 73.7 secs av.it.: 18.5
thresh= 7.782E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.385E-11
Pert. # 1: Fermi energy shift (Ry) = 3.5826E-03 0.0000E+00
iter # 10 total cpu time : 79.8 secs av.it.: 16.8
thresh= 8.593E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.164E-12
Pert. # 1: Fermi energy shift (Ry) = 3.5390E-03 0.0000E+00
iter # 11 total cpu time : 86.5 secs av.it.: 18.1
thresh= 1.779E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.496E-13
Pert. # 1: Fermi energy shift (Ry) = 3.5084E-03 0.0000E+00
iter # 12 total cpu time : 92.6 secs av.it.: 17.6
thresh= 9.745E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.700E-14
Pert. # 1: Fermi energy shift (Ry) = 3.5162E-03 0.0000E+00
iter # 13 total cpu time : 99.0 secs av.it.: 18.4
thresh= 2.775E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.506E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -4.5581E-04 0.0000E+00
iter # 1 total cpu time : 104.3 secs av.it.: 13.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-05
Pert. # 1: Fermi energy shift (Ry) = -1.4932E-03 0.0000E+00
iter # 2 total cpu time : 111.4 secs av.it.: 20.8
thresh= 4.591E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.420E-06
Pert. # 1: Fermi energy shift (Ry) = 7.3508E-04 0.0000E+00
iter # 3 total cpu time : 119.3 secs av.it.: 19.9
thresh= 2.328E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.387E-08
Pert. # 1: Fermi energy shift (Ry) = -2.4727E-03 0.0000E+00
iter # 4 total cpu time : 127.3 secs av.it.: 20.0
thresh= 1.178E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.976E-08
Pert. # 1: Fermi energy shift (Ry) = -3.5590E-04 0.0000E+00
iter # 5 total cpu time : 134.5 secs av.it.: 17.5
thresh= 1.406E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.515E-09
Pert. # 1: Fermi energy shift (Ry) = 4.4692E-04 0.0000E+00
iter # 6 total cpu time : 141.0 secs av.it.: 17.9
thresh= 8.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-10
Pert. # 1: Fermi energy shift (Ry) = -5.7408E-04 0.0000E+00
iter # 7 total cpu time : 148.9 secs av.it.: 19.9
thresh= 1.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.360E-11
Pert. # 1: Fermi energy shift (Ry) = -3.0870E-04 0.0000E+00
iter # 8 total cpu time : 157.7 secs av.it.: 19.5
thresh= 6.603E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.419E-13
Pert. # 1: Fermi energy shift (Ry) = -2.1730E-04 0.0000E+00
iter # 9 total cpu time : 165.5 secs av.it.: 20.8
thresh= 8.012E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-13
Pert. # 1: Fermi energy shift (Ry) = -2.8016E-04 0.0000E+00
iter # 10 total cpu time : 173.0 secs av.it.: 20.5
thresh= 3.923E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.811E-14
Pert. # 1: Fermi energy shift (Ry) = -2.6216E-04 0.0000E+00
iter # 11 total cpu time : 180.4 secs av.it.: 19.9
thresh= 1.952E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.005E-14
Pert. # 1: Fermi energy shift (Ry) = -2.5934E-04 0.0000E+00
iter # 12 total cpu time : 188.4 secs av.it.: 18.0
thresh= 2.001E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.185E-14
Pert. # 1: Fermi energy shift (Ry) = -2.6161E-04 0.0000E+00
iter # 13 total cpu time : 195.3 secs av.it.: 17.9
thresh= 1.478E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 2.4719E-04 0.0000E+00
iter # 1 total cpu time : 200.9 secs av.it.: 13.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-05
Pert. # 1: Fermi energy shift (Ry) = -7.8394E-04 0.0000E+00
iter # 2 total cpu time : 209.0 secs av.it.: 20.4
thresh= 4.591E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.416E-06
Pert. # 1: Fermi energy shift (Ry) = 2.7120E-04 0.0000E+00
iter # 3 total cpu time : 216.9 secs av.it.: 19.6
thresh= 2.327E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.318E-08
Pert. # 1: Fermi energy shift (Ry) = -4.3312E-04 0.0000E+00
iter # 4 total cpu time : 224.6 secs av.it.: 19.5
thresh= 1.148E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.178E-09
Pert. # 1: Fermi energy shift (Ry) = -3.0184E-04 0.0000E+00
iter # 5 total cpu time : 231.6 secs av.it.: 19.8
thresh= 5.637E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.334E-09
Pert. # 1: Fermi energy shift (Ry) = 2.1256E-04 0.0000E+00
iter # 6 total cpu time : 237.9 secs av.it.: 16.8
thresh= 9.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.157E-11
Pert. # 1: Fermi energy shift (Ry) = -2.5203E-04 0.0000E+00
iter # 7 total cpu time : 245.3 secs av.it.: 20.5
thresh= 4.645E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.853E-12
Pert. # 1: Fermi energy shift (Ry) = 1.1969E-04 0.0000E+00
iter # 8 total cpu time : 253.3 secs av.it.: 20.6
thresh= 1.361E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-12
Pert. # 1: Fermi energy shift (Ry) = -4.2583E-05 0.0000E+00
iter # 9 total cpu time : 261.5 secs av.it.: 19.4
thresh= 1.180E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-14
Pert. # 1: Fermi energy shift (Ry) = -5.4929E-05 0.0000E+00
iter # 10 total cpu time : 269.2 secs av.it.: 20.4
thresh= 1.214E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.269E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 1.0504E-02 0.0000E+00
iter # 1 total cpu time : 276.2 secs av.it.: 13.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.130E-04
Pert. # 1: Fermi energy shift (Ry) = -4.2143E-02 0.0000E+00
iter # 2 total cpu time : 284.3 secs av.it.: 19.1
thresh= 1.063E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.389E-04
Pert. # 1: Fermi energy shift (Ry) = 5.8816E-02 0.0000E+00
iter # 3 total cpu time : 291.0 secs av.it.: 16.4
thresh= 2.095E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.100E-05
Pert. # 1: Fermi energy shift (Ry) = 1.2645E-02 0.0000E+00
iter # 4 total cpu time : 297.3 secs av.it.: 16.0
thresh= 9.539E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.334E-07
Pert. # 1: Fermi energy shift (Ry) = 7.9200E-03 0.0000E+00
iter # 5 total cpu time : 305.5 secs av.it.: 19.4
thresh= 5.774E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.336E-07
Pert. # 1: Fermi energy shift (Ry) = 9.3945E-03 0.0000E+00
iter # 6 total cpu time : 313.8 secs av.it.: 17.9
thresh= 3.654E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.516E-09
Pert. # 1: Fermi energy shift (Ry) = 9.4761E-03 0.0000E+00
iter # 7 total cpu time : 322.3 secs av.it.: 17.8
thresh= 9.228E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-10
Pert. # 1: Fermi energy shift (Ry) = 9.4221E-03 0.0000E+00
iter # 8 total cpu time : 329.4 secs av.it.: 17.9
thresh= 1.550E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.441E-11
Pert. # 1: Fermi energy shift (Ry) = 9.3457E-03 0.0000E+00
iter # 9 total cpu time : 336.3 secs av.it.: 18.1
thresh= 7.377E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.190E-11
Pert. # 1: Fermi energy shift (Ry) = 9.4164E-03 0.0000E+00
iter # 10 total cpu time : 344.2 secs av.it.: 16.1
thresh= 9.050E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.309E-12
Pert. # 1: Fermi energy shift (Ry) = 9.3975E-03 0.0000E+00
iter # 11 total cpu time : 353.7 secs av.it.: 18.0
thresh= 1.819E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.150E-13
Pert. # 1: Fermi energy shift (Ry) = 9.4094E-03 0.0000E+00
iter # 12 total cpu time : 360.7 secs av.it.: 17.8
thresh= 9.028E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.177E-14
Pert. # 1: Fermi energy shift (Ry) = 9.4104E-03 0.0000E+00
iter # 13 total cpu time : 368.4 secs av.it.: 18.0
thresh= 2.860E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.694E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -3.7507E-04 0.0000E+00
iter # 1 total cpu time : 375.9 secs av.it.: 13.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.107E-05
Pert. # 1: Fermi energy shift (Ry) = -1.4420E-04 0.0000E+00
iter # 2 total cpu time : 384.6 secs av.it.: 20.6
thresh= 4.590E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.416E-06
Pert. # 1: Fermi energy shift (Ry) = -1.5524E-04 0.0000E+00
iter # 3 total cpu time : 393.4 secs av.it.: 19.9
thresh= 2.327E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-08
Pert. # 1: Fermi energy shift (Ry) = -3.1537E-04 0.0000E+00
iter # 4 total cpu time : 401.7 secs av.it.: 19.5
thresh= 1.146E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.781E-09
Pert. # 1: Fermi energy shift (Ry) = -6.5487E-04 0.0000E+00
iter # 5 total cpu time : 413.0 secs av.it.: 19.2
thresh= 6.149E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.789E-09
Pert. # 1: Fermi energy shift (Ry) = -1.5788E-04 0.0000E+00
iter # 6 total cpu time : 425.4 secs av.it.: 16.6
thresh= 9.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.035E-11
Pert. # 1: Fermi energy shift (Ry) = -3.6669E-04 0.0000E+00
iter # 7 total cpu time : 434.2 secs av.it.: 20.1
thresh= 4.511E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.319E-12
Pert. # 1: Fermi energy shift (Ry) = -1.9763E-04 0.0000E+00
iter # 8 total cpu time : 443.6 secs av.it.: 20.8
thresh= 1.149E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.272E-12
Pert. # 1: Fermi energy shift (Ry) = -2.7725E-04 0.0000E+00
iter # 9 total cpu time : 451.1 secs av.it.: 18.9
thresh= 1.128E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-14
Pert. # 1: Fermi energy shift (Ry) = -2.8709E-04 0.0000E+00
iter # 10 total cpu time : 460.0 secs av.it.: 20.2
thresh= 1.411E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.193E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -3.1871E-04 0.0000E+00
iter # 1 total cpu time : 467.7 secs av.it.: 13.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.107E-05
Pert. # 1: Fermi energy shift (Ry) = 6.7995E-04 0.0000E+00
iter # 2 total cpu time : 477.1 secs av.it.: 20.4
thresh= 4.590E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.418E-06
Pert. # 1: Fermi energy shift (Ry) = -3.2298E-04 0.0000E+00
iter # 3 total cpu time : 486.3 secs av.it.: 19.5
thresh= 2.328E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.324E-08
Pert. # 1: Fermi energy shift (Ry) = 7.7986E-04 0.0000E+00
iter # 4 total cpu time : 494.9 secs av.it.: 19.5
thresh= 1.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-09
Pert. # 1: Fermi energy shift (Ry) = -4.8886E-04 0.0000E+00
iter # 5 total cpu time : 502.3 secs av.it.: 19.4
thresh= 6.273E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.899E-09
Pert. # 1: Fermi energy shift (Ry) = -1.7114E-04 0.0000E+00
iter # 6 total cpu time : 510.0 secs av.it.: 17.0
thresh= 9.950E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.988E-11
Pert. # 1: Fermi energy shift (Ry) = 1.9969E-04 0.0000E+00
iter # 7 total cpu time : 521.3 secs av.it.: 20.6
thresh= 4.458E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.620E-12
Pert. # 1: Fermi energy shift (Ry) = -1.2167E-04 0.0000E+00
iter # 8 total cpu time : 531.4 secs av.it.: 20.9
thresh= 1.273E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E-12
Pert. # 1: Fermi energy shift (Ry) = 2.4152E-05 0.0000E+00
iter # 9 total cpu time : 540.0 secs av.it.: 19.6
thresh= 1.170E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.607E-14
Pert. # 1: Fermi energy shift (Ry) = 3.7472E-05 0.0000E+00
iter # 10 total cpu time : 551.1 secs av.it.: 20.5
thresh= 1.268E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.130E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -2.0559E-02 0.0000E+00
iter # 1 total cpu time : 556.3 secs av.it.: 11.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E-05
Pert. # 1: Fermi energy shift (Ry) = 1.0745E-02 0.0000E+00
iter # 2 total cpu time : 563.8 secs av.it.: 19.0
thresh= 4.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.719E-05
Pert. # 1: Fermi energy shift (Ry) = -2.4853E-02 0.0000E+00
iter # 3 total cpu time : 570.3 secs av.it.: 16.9
thresh= 6.099E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.421E-05
Pert. # 1: Fermi energy shift (Ry) = -7.5594E-03 0.0000E+00
iter # 4 total cpu time : 576.4 secs av.it.: 15.4
thresh= 3.770E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-07
Pert. # 1: Fermi energy shift (Ry) = -5.4088E-03 0.0000E+00
iter # 5 total cpu time : 585.7 secs av.it.: 18.9
thresh= 3.622E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.766E-08
Pert. # 1: Fermi energy shift (Ry) = -5.8469E-03 0.0000E+00
iter # 6 total cpu time : 593.8 secs av.it.: 18.2
thresh= 1.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.052E-09
Pert. # 1: Fermi energy shift (Ry) = -6.4968E-03 0.0000E+00
iter # 7 total cpu time : 601.5 secs av.it.: 17.0
thresh= 4.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.443E-10
Pert. # 1: Fermi energy shift (Ry) = -5.7020E-03 0.0000E+00
iter # 8 total cpu time : 608.7 secs av.it.: 17.0
thresh= 1.563E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.993E-12
Pert. # 1: Fermi energy shift (Ry) = -6.4544E-03 0.0000E+00
iter # 9 total cpu time : 616.4 secs av.it.: 19.1
thresh= 2.827E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.233E-12
Pert. # 1: Fermi energy shift (Ry) = -6.1091E-03 0.0000E+00
iter # 10 total cpu time : 623.2 secs av.it.: 17.9
thresh= 2.288E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.677E-13
Pert. # 1: Fermi energy shift (Ry) = -6.0993E-03 0.0000E+00
iter # 11 total cpu time : 631.1 secs av.it.: 17.9
thresh= 5.174E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.658E-14
Pert. # 1: Fermi energy shift (Ry) = -6.0964E-03 0.0000E+00
iter # 12 total cpu time : 638.4 secs av.it.: 18.9
thresh= 2.580E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.515E-14
Pert. # 1: Fermi energy shift (Ry) = -6.1019E-03 0.0000E+00
iter # 13 total cpu time : 646.6 secs av.it.: 17.8
thresh= 2.125E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.867E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 8 mode # 8
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -8.5125E-04 0.0000E+00
iter # 1 total cpu time : 652.1 secs av.it.: 11.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.656E-06
Pert. # 1: Fermi energy shift (Ry) = -6.7012E-04 0.0000E+00
iter # 2 total cpu time : 660.3 secs av.it.: 20.6
thresh= 1.630E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E-07
Pert. # 1: Fermi energy shift (Ry) = 1.1436E-03 0.0000E+00
iter # 3 total cpu time : 667.8 secs av.it.: 20.4
thresh= 3.557E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.635E-09
Pert. # 1: Fermi energy shift (Ry) = -1.0081E-04 0.0000E+00
iter # 4 total cpu time : 675.6 secs av.it.: 20.5
thresh= 6.808E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.778E-10
Pert. # 1: Fermi energy shift (Ry) = 3.2819E-04 0.0000E+00
iter # 5 total cpu time : 683.9 secs av.it.: 19.9
thresh= 2.603E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.875E-09
Pert. # 1: Fermi energy shift (Ry) = 6.0710E-04 0.0000E+00
iter # 6 total cpu time : 690.1 secs av.it.: 16.6
thresh= 6.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.099E-11
Pert. # 1: Fermi energy shift (Ry) = -2.2195E-05 0.0000E+00
iter # 7 total cpu time : 697.7 secs av.it.: 20.2
thresh= 3.316E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.612E-12
Pert. # 1: Fermi energy shift (Ry) = 3.4837E-04 0.0000E+00
iter # 8 total cpu time : 705.0 secs av.it.: 19.1
thresh= 2.148E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.427E-13
Pert. # 1: Fermi energy shift (Ry) = 3.2661E-04 0.0000E+00
iter # 9 total cpu time : 713.5 secs av.it.: 20.0
thresh= 4.926E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.014E-14
Pert. # 1: Fermi energy shift (Ry) = 3.0180E-04 0.0000E+00
iter # 10 total cpu time : 722.0 secs av.it.: 21.0
thresh= 1.007E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.112E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 9 mode # 9
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 2.4770E-05 0.0000E+00
iter # 1 total cpu time : 726.8 secs av.it.: 11.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.656E-06
Pert. # 1: Fermi energy shift (Ry) = -8.2543E-05 0.0000E+00
iter # 2 total cpu time : 734.5 secs av.it.: 20.1
thresh= 1.630E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.267E-07
Pert. # 1: Fermi energy shift (Ry) = 7.1705E-05 0.0000E+00
iter # 3 total cpu time : 742.4 secs av.it.: 20.0
thresh= 3.560E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.557E-09
Pert. # 1: Fermi energy shift (Ry) = 8.6913E-05 0.0000E+00
iter # 4 total cpu time : 751.0 secs av.it.: 20.2
thresh= 6.750E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.243E-10
Pert. # 1: Fermi energy shift (Ry) = -1.7739E-04 0.0000E+00
iter # 5 total cpu time : 759.7 secs av.it.: 20.4
thresh= 1.801E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-09
Pert. # 1: Fermi energy shift (Ry) = 3.6442E-05 0.0000E+00
iter # 6 total cpu time : 766.4 secs av.it.: 16.4
thresh= 3.614E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.481E-11
Pert. # 1: Fermi energy shift (Ry) = 8.4716E-05 0.0000E+00
iter # 7 total cpu time : 774.9 secs av.it.: 19.2
thresh= 5.900E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.830E-12
Pert. # 1: Fermi energy shift (Ry) = 2.5846E-05 0.0000E+00
iter # 8 total cpu time : 783.0 secs av.it.: 19.1
thresh= 3.135E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.712E-13
Pert. # 1: Fermi energy shift (Ry) = 3.3400E-05 0.0000E+00
iter # 9 total cpu time : 790.5 secs av.it.: 20.1
thresh= 4.138E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.441E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 10 mode # 10
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -5.3860E-03 0.0000E+00
iter # 1 total cpu time : 795.6 secs av.it.: 11.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.893E-05
Pert. # 1: Fermi energy shift (Ry) = -3.4270E-02 0.0000E+00
iter # 2 total cpu time : 803.3 secs av.it.: 19.0
thresh= 4.351E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.861E-05
Pert. # 1: Fermi energy shift (Ry) = 5.6923E-03 0.0000E+00
iter # 3 total cpu time : 811.2 secs av.it.: 17.0
thresh= 6.214E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.467E-05
Pert. # 1: Fermi energy shift (Ry) = -8.3443E-03 0.0000E+00
iter # 4 total cpu time : 817.2 secs av.it.: 15.4
thresh= 3.830E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-07
Pert. # 1: Fermi energy shift (Ry) = -5.8888E-03 0.0000E+00
iter # 5 total cpu time : 826.0 secs av.it.: 18.9
thresh= 3.618E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.768E-08
Pert. # 1: Fermi energy shift (Ry) = -7.2110E-03 0.0000E+00
iter # 6 total cpu time : 834.6 secs av.it.: 18.4
thresh= 1.330E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.099E-09
Pert. # 1: Fermi energy shift (Ry) = -7.0369E-03 0.0000E+00
iter # 7 total cpu time : 842.7 secs av.it.: 17.1
thresh= 4.582E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.443E-10
Pert. # 1: Fermi energy shift (Ry) = -6.7825E-03 0.0000E+00
iter # 8 total cpu time : 850.3 secs av.it.: 16.5
thresh= 1.563E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.238E-12
Pert. # 1: Fermi energy shift (Ry) = -7.0334E-03 0.0000E+00
iter # 9 total cpu time : 859.0 secs av.it.: 17.5
thresh= 2.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
Pert. # 1: Fermi energy shift (Ry) = -6.8483E-03 0.0000E+00
iter # 10 total cpu time : 867.0 secs av.it.: 19.9
thresh= 3.541E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.044E-13
Pert. # 1: Fermi energy shift (Ry) = -6.9148E-03 0.0000E+00
iter # 11 total cpu time : 875.1 secs av.it.: 18.1
thresh= 3.231E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.897E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 11 mode # 11
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -9.3789E-04 0.0000E+00
iter # 1 total cpu time : 880.4 secs av.it.: 11.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.655E-06
Pert. # 1: Fermi energy shift (Ry) = -7.7366E-04 0.0000E+00
iter # 2 total cpu time : 889.8 secs av.it.: 20.6
thresh= 1.630E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.267E-07
Pert. # 1: Fermi energy shift (Ry) = 1.2374E-03 0.0000E+00
iter # 3 total cpu time : 906.4 secs av.it.: 20.4
thresh= 3.560E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.814E-09
Pert. # 1: Fermi energy shift (Ry) = -4.6411E-04 0.0000E+00
iter # 4 total cpu time : 918.8 secs av.it.: 20.8
thresh= 8.254E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.450E-08
Pert. # 1: Fermi energy shift (Ry) = 2.3665E-04 0.0000E+00
iter # 5 total cpu time : 925.1 secs av.it.: 16.5
thresh= 1.204E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.137E-09
Pert. # 1: Fermi energy shift (Ry) = 4.5949E-04 0.0000E+00
iter # 6 total cpu time : 932.8 secs av.it.: 18.0
thresh= 3.372E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.050E-11
Pert. # 1: Fermi energy shift (Ry) = 1.9096E-04 0.0000E+00
iter # 7 total cpu time : 942.0 secs av.it.: 21.0
thresh= 3.241E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E-11
Pert. # 1: Fermi energy shift (Ry) = 2.8003E-04 0.0000E+00
iter # 8 total cpu time : 949.3 secs av.it.: 18.9
thresh= 3.813E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-13
Pert. # 1: Fermi energy shift (Ry) = 3.3186E-04 0.0000E+00
iter # 9 total cpu time : 959.0 secs av.it.: 20.0
thresh= 3.586E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.913E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 12 mode # 12
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -9.3331E-05 0.0000E+00
iter # 1 total cpu time : 964.4 secs av.it.: 11.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.661E-06
Pert. # 1: Fermi energy shift (Ry) = -2.0710E-05 0.0000E+00
iter # 2 total cpu time : 973.2 secs av.it.: 20.1
thresh= 1.631E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-07
Pert. # 1: Fermi energy shift (Ry) = 8.5707E-05 0.0000E+00
iter # 3 total cpu time : 981.4 secs av.it.: 20.1
thresh= 3.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.654E-09
Pert. # 1: Fermi energy shift (Ry) = -6.8103E-05 0.0000E+00
iter # 4 total cpu time : 989.8 secs av.it.: 20.1
thresh= 6.822E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.219E-10
Pert. # 1: Fermi energy shift (Ry) = 2.4139E-04 0.0000E+00
iter # 5 total cpu time : 997.5 secs av.it.: 20.4
thresh= 1.794E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-09
Pert. # 1: Fermi energy shift (Ry) = 2.6726E-05 0.0000E+00
iter # 6 total cpu time : 1003.6 secs av.it.: 16.5
thresh= 3.243E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.780E-11
Pert. # 1: Fermi energy shift (Ry) = -2.7956E-05 0.0000E+00
iter # 7 total cpu time : 1010.4 secs av.it.: 18.9
thresh= 7.602E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.879E-11
Pert. # 1: Fermi energy shift (Ry) = 2.3702E-05 0.0000E+00
iter # 8 total cpu time : 1017.3 secs av.it.: 18.5
thresh= 4.335E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.140E-13
Pert. # 1: Fermi energy shift (Ry) = 2.7920E-05 0.0000E+00
iter # 9 total cpu time : 1024.6 secs av.it.: 20.5
thresh= 3.376E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.535E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -6.668389 [THz] = -222.433510 [cm-1]
freq ( 2) = -4.427359 [THz] = -147.680800 [cm-1]
freq ( 3) = -3.870255 [THz] = -129.097819 [cm-1]
freq ( 4) = -2.829728 [THz] = -94.389574 [cm-1]
freq ( 5) = -2.744621 [THz] = -91.550714 [cm-1]
freq ( 6) = 1.117389 [THz] = 37.272084 [cm-1]
freq ( 7) = 1.848076 [THz] = 61.645165 [cm-1]
freq ( 8) = 5.369920 [THz] = 179.121239 [cm-1]
freq ( 9) = 7.069926 [THz] = 235.827343 [cm-1]
freq ( 10) = 7.549895 [THz] = 251.837377 [cm-1]
freq ( 11) = 7.973697 [THz] = 265.973917 [cm-1]
freq ( 12) = 11.052409 [THz] = 368.668697 [cm-1]
**************************************************************************
Mode symmetry, C_1 (1) point group:
freq ( 1 - 1) = -222.4 [cm-1] --> A I+R
freq ( 2 - 2) = -147.7 [cm-1] --> A I+R
freq ( 3 - 3) = -129.1 [cm-1] --> A I+R
freq ( 4 - 4) = -94.4 [cm-1] --> A I+R
freq ( 5 - 5) = -91.6 [cm-1] --> A I+R
freq ( 6 - 6) = 37.3 [cm-1] --> A I+R
freq ( 7 - 7) = 61.6 [cm-1] --> A I+R
freq ( 8 - 8) = 179.1 [cm-1] --> A I+R
freq ( 9 - 9) = 235.8 [cm-1] --> A I+R
freq ( 10 - 10) = 251.8 [cm-1] --> A I+R
freq ( 11 - 11) = 266.0 [cm-1] --> A I+R
freq ( 12 - 12) = 368.7 [cm-1] --> A I+R
PHONON : 13m44.55s CPU 17m 4.77s WALL
INITIALIZATION:
phq_setup : 0.07s CPU 0.09s WALL ( 1 calls)
phq_init : 0.82s CPU 0.89s WALL ( 1 calls)
phq_init : 0.82s CPU 0.89s WALL ( 1 calls)
init_vloc : 0.32s CPU 0.32s WALL ( 1 calls)
init_us_1 : 0.06s CPU 0.08s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.22s CPU 0.23s WALL ( 1 calls)
phqscf : 823.01s CPU 1023.08s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 823.01s CPU 1023.08s WALL ( 1 calls)
solve_linter : 821.56s CPU 1021.38s WALL ( 12 calls)
drhodv : 1.40s CPU 1.65s WALL ( 12 calls)
dynmat0 : 0.22s CPU 0.23s WALL ( 1 calls)
dynmat_us : 0.19s CPU 0.20s WALL ( 1 calls)
d2ionq : 0.03s CPU 0.03s WALL ( 1 calls)
dynmat_us : 0.19s CPU 0.20s WALL ( 1 calls)
phqscf : 823.01s CPU 1023.08s WALL ( 1 calls)
solve_linter : 821.56s CPU 1021.38s WALL ( 12 calls)
solve_linter : 821.56s CPU 1021.38s WALL ( 12 calls)
dvqpsi_us : 3.67s CPU 4.36s WALL ( 96 calls)
ortho : 3.53s CPU 4.26s WALL ( 1040 calls)
cgsolve : 742.80s CPU 921.76s WALL ( 1040 calls)
incdrhoscf : 35.84s CPU 45.63s WALL ( 1040 calls)
vpsifft : 26.16s CPU 32.96s WALL ( 944 calls)
dv_of_drho : 2.12s CPU 2.73s WALL ( 130 calls)
mix_pot : 0.34s CPU 0.63s WALL ( 130 calls)
ef_shift : 0.27s CPU 0.39s WALL ( 142 calls)
localdos : 2.52s CPU 3.27s WALL ( 12 calls)
psymdvscf : 2.28s CPU 2.51s WALL ( 130 calls)
dvqpsi_us : 3.67s CPU 4.36s WALL ( 96 calls)
dvqpsi_us_on : 0.36s CPU 0.39s WALL ( 96 calls)
cgsolve : 742.80s CPU 921.76s WALL ( 1040 calls)
ch_psi : 724.67s CPU 898.92s WALL ( 26493 calls)
ch_psi : 724.67s CPU 898.92s WALL ( 26493 calls)
h_psi : 613.40s CPU 761.28s WALL ( 26493 calls)
last : 107.92s CPU 134.15s WALL ( 26493 calls)
h_psi : 613.40s CPU 761.28s WALL ( 26493 calls)
add_vuspsi : 37.81s CPU 41.68s WALL ( 26493 calls)
incdrhoscf : 35.84s CPU 45.63s WALL ( 1040 calls)
General routines
calbec : 94.99s CPU 118.72s WALL ( 53546 calls)
fft : 1.74s CPU 2.36s WALL ( 1704 calls)
ffts : 2.11s CPU 2.72s WALL ( 1980 calls)
fftw : 552.42s CPU 697.78s WALL ( 783706 calls)
davcio : 0.78s CPU 1.06s WALL ( 5712 calls)
write_rec : 0.22s CPU 0.30s WALL ( 142 calls)
PHONON : 13m44.55s CPU 17m 4.77s WALL
This run was terminated on: 17:13: 4 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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