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Program PHONON v.6.3 starts on 23Nov2018 at 14:51:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
Reading data from directory:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/LiCoO2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 153 75 25 2625 930 181
Max 154 76 26 2626 931 182
Sum 1225 607 203 21003 7445 1455
Check: negative core charge= -0.000058
Phonon calculation with DFPT+U; please cite
A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)
in publications or presentations arising from this work.
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of LiCoO2 at Gamma
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
Hubbard parameters:
U ( 1) = 3.00000000
celldm(1)= 9.37050 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.83874 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.2840 -0.1639 0.9447 )
a(2) = ( 0.0000 0.3279 0.9447 )
a(3) = ( -0.2840 -0.1639 0.9447 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.7608 -1.0166 0.3528 )
b(2) = ( 0.0000 2.0333 0.3528 )
b(3) = ( -1.7608 -1.0166 0.3528 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Co 58.9332 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 O 15.9990 tau( 2) = ( 0.00000 -0.00000 0.73827 )
3 O 15.9990 tau( 3) = ( 0.00000 -0.00000 2.09589 )
4 Li 6.9400 tau( 4) = ( 0.00000 -0.00000 1.41708 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 711.7308 ( 2626 G-vectors) FFT grid: ( 54, 54, 54)
G cutoff = 355.8654 ( 931 G-vectors) smooth grid: ( 40, 40, 40)
number of k points= 13
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.4402118 -0.2541564 0.0882097), wk = 0.1875000
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0937500
k( 4) = ( -0.4402118 0.2541564 0.1764194), wk = 0.1875000
k( 5) = ( 0.8804236 1.0166256 -0.0882097), wk = 0.3750000
k( 6) = ( 0.4402118 0.7624692 0.0000000), wk = 0.1875000
k( 7) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0937500
k( 8) = ( 0.0000000 0.0000000 0.2646291), wk = 0.0625000
k( 9) = ( 1.3206354 0.7624692 0.0000000), wk = 0.1875000
k( 10) = ( 0.8804236 0.5083128 0.0882097), wk = 0.1875000
k( 11) = ( 1.3206354 -0.7624692 -0.2646291), wk = 0.1875000
k( 12) = ( 0.8804236 -1.0166256 -0.1764194), wk = 0.1875000
k( 13) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0312500
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: be6bd9f12902551d80f7748aded6479c
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: bd3a94f595980770d88934e89ba8e519
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, D_3d (-3m) point group:
Electric field:
Dielectric constant
Born effective charges as d Force / d E
Atomic displacements:
There are 8 irreducible representations
Representation 1 1 modes -A_1g L_1 To be done
Representation 2 2 modes -E_g L_3 To be done
Representation 3 1 modes -A_2u L_2' To be done
Representation 4 1 modes -A_2u L_2' To be done
Representation 5 1 modes -A_2u L_2' To be done
Representation 6 2 modes -E_u L_3' To be done
Representation 7 2 modes -E_u L_3' To be done
Representation 8 2 modes -E_u L_3' To be done
Atomic wfc used for the DFT+U projector are NOT orthogonalized
Calculating the dnsbare matrix...
Calculating the dnsorth_cart matrix...
Alpha used in Ewald sum = 2.8000
Calculating the d2ns_bare matrix. It might take a while!
k point # 1 out of 13
k point # 2 out of 13
k point # 3 out of 13
k point # 4 out of 13
k point # 5 out of 13
k point # 6 out of 13
k point # 7 out of 13
k point # 8 out of 13
k point # 9 out of 13
k point # 10 out of 13
k point # 11 out of 13
k point # 12 out of 13
k point # 13 out of 13
PHONON : 22.04s CPU 22.37s WALL
Electric Fields Calculation
iter # 1 total cpu time : 30.9 secs av.it.: 11.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-06
iter # 2 total cpu time : 34.7 secs av.it.: 20.2
thresh= 1.283E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.651E-06
iter # 3 total cpu time : 38.2 secs av.it.: 17.5
thresh= 3.107E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.749E-08
iter # 4 total cpu time : 41.9 secs av.it.: 18.9
thresh= 2.784E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.687E-10
iter # 5 total cpu time : 45.8 secs av.it.: 19.7
thresh= 2.772E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-12
iter # 6 total cpu time : 49.7 secs av.it.: 20.2
thresh= 1.218E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.638E-14
iter # 7 total cpu time : 53.6 secs av.it.: 20.4
thresh= 3.105E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.974E-16
End of electric fields calculation
Dielectric constant in cartesian axis
( 7.169290506 0.000000000 0.000000000 )
( 0.000000000 7.169290506 0.000000000 )
( 0.000000000 0.000000000 3.999521670 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Co
Ex ( 2.29831 0.00000 -0.00000 )
Ey ( 0.00000 2.29831 -0.00000 )
Ez ( -0.00000 -0.00000 0.33426 )
atom 2 O
Ex ( -2.03488 0.00000 0.00000 )
Ey ( 0.00000 -2.03488 -0.00000 )
Ez ( 0.00000 -0.00000 -1.27988 )
atom 3 O
Ex ( -2.03488 -0.00000 0.00000 )
Ey ( 0.00000 -2.03488 -0.00000 )
Ez ( -0.00000 -0.00000 -1.27988 )
atom 4 Li
Ex ( 1.13060 0.00000 0.00000 )
Ey ( 0.00000 1.13060 -0.00000 )
Ez ( 0.00000 -0.00000 1.67611 )
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 59.6 secs av.it.: 10.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.385E-05
iter # 2 total cpu time : 60.9 secs av.it.: 17.3
thresh= 5.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.357E-04
iter # 3 total cpu time : 62.2 secs av.it.: 16.7
thresh= 1.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.643E-05
iter # 4 total cpu time : 63.5 secs av.it.: 17.2
thresh= 4.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.302E-07
iter # 5 total cpu time : 64.7 secs av.it.: 16.5
thresh= 9.645E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.330E-08
iter # 6 total cpu time : 65.9 secs av.it.: 16.5
thresh= 3.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.927E-08
iter # 7 total cpu time : 67.2 secs av.it.: 17.0
thresh= 2.632E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.173E-09
iter # 8 total cpu time : 68.4 secs av.it.: 15.8
thresh= 9.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.752E-09
iter # 9 total cpu time : 69.6 secs av.it.: 16.6
thresh= 7.585E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.550E-12
iter # 10 total cpu time : 71.0 secs av.it.: 18.3
thresh= 1.884E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-10
iter # 11 total cpu time : 72.2 secs av.it.: 15.6
thresh= 1.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-11
iter # 12 total cpu time : 73.5 secs av.it.: 16.5
thresh= 3.924E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.291E-13
iter # 13 total cpu time : 74.7 secs av.it.: 17.2
thresh= 6.551E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.285E-13
iter # 14 total cpu time : 76.0 secs av.it.: 16.5
thresh= 7.270E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.215E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 79.3 secs av.it.: 10.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.972E-07
iter # 2 total cpu time : 82.1 secs av.it.: 20.3
thresh= 6.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.497E-09
iter # 3 total cpu time : 85.0 secs av.it.: 21.3
thresh= 4.997E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-10
iter # 4 total cpu time : 87.7 secs av.it.: 20.6
thresh= 1.008E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-12
iter # 5 total cpu time : 90.7 secs av.it.: 22.4
thresh= 1.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.599E-14
iter # 6 total cpu time : 93.6 secs av.it.: 22.3
thresh= 1.897E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 95.8 secs av.it.: 8.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.772E-06
iter # 2 total cpu time : 97.1 secs av.it.: 17.0
thresh= 1.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-05
iter # 3 total cpu time : 98.3 secs av.it.: 15.7
thresh= 3.866E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.683E-07
iter # 4 total cpu time : 99.5 secs av.it.: 15.8
thresh= 8.766E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.398E-08
iter # 5 total cpu time : 100.7 secs av.it.: 16.1
thresh= 1.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-11
iter # 6 total cpu time : 102.0 secs av.it.: 17.1
thresh= 4.109E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-13
iter # 7 total cpu time : 103.2 secs av.it.: 17.0
thresh= 3.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.090E-14
iter # 8 total cpu time : 104.4 secs av.it.: 16.1
thresh= 1.758E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.746E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 106.6 secs av.it.: 9.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-06
iter # 2 total cpu time : 107.8 secs av.it.: 16.7
thresh= 1.618E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.391E-06
iter # 3 total cpu time : 109.0 secs av.it.: 16.0
thresh= 2.096E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-06
iter # 4 total cpu time : 110.2 secs av.it.: 15.8
thresh= 1.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.240E-08
iter # 5 total cpu time : 111.4 secs av.it.: 16.5
thresh= 1.113E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.850E-10
iter # 6 total cpu time : 112.6 secs av.it.: 16.2
thresh= 2.202E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.698E-13
iter # 7 total cpu time : 113.9 secs av.it.: 17.1
thresh= 8.184E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.264E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 116.2 secs av.it.: 12.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-04
iter # 2 total cpu time : 117.4 secs av.it.: 17.3
thresh= 1.387E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.405E-04
iter # 3 total cpu time : 118.6 secs av.it.: 15.7
thresh= 2.721E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.525E-05
iter # 4 total cpu time : 119.8 secs av.it.: 15.9
thresh= 5.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.588E-07
iter # 5 total cpu time : 121.0 secs av.it.: 16.1
thresh= 8.711E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-10
iter # 6 total cpu time : 122.2 secs av.it.: 17.7
thresh= 1.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.846E-12
iter # 7 total cpu time : 123.5 secs av.it.: 17.4
thresh= 1.687E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.947E-13
iter # 8 total cpu time : 124.7 secs av.it.: 16.7
thresh= 6.282E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.673E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 6 modes # 7 8
Self-consistent Calculation
iter # 1 total cpu time : 127.9 secs av.it.: 10.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.446E-07
iter # 2 total cpu time : 130.6 secs av.it.: 20.7
thresh= 5.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-09
iter # 3 total cpu time : 133.4 secs av.it.: 21.1
thresh= 4.719E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.869E-11
iter # 4 total cpu time : 136.0 secs av.it.: 19.7
thresh= 9.934E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-12
iter # 5 total cpu time : 138.6 secs av.it.: 19.7
thresh= 1.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-14
iter # 6 total cpu time : 141.4 secs av.it.: 21.2
thresh= 1.155E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.675E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 7 modes # 9 10
Self-consistent Calculation
iter # 1 total cpu time : 144.2 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.344E-08
iter # 2 total cpu time : 146.6 secs av.it.: 18.3
thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-09
iter # 3 total cpu time : 149.1 secs av.it.: 18.6
thresh= 5.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.843E-12
iter # 4 total cpu time : 151.8 secs av.it.: 20.1
thresh= 2.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.592E-13
iter # 5 total cpu time : 154.4 secs av.it.: 19.7
thresh= 5.993E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.192E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 8 modes # 11 12
Self-consistent Calculation
iter # 1 total cpu time : 157.9 secs av.it.: 13.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.115E-06
iter # 2 total cpu time : 160.6 secs av.it.: 20.4
thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.718E-08
iter # 3 total cpu time : 163.4 secs av.it.: 21.2
thresh= 1.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-10
iter # 4 total cpu time : 166.2 secs av.it.: 21.4
thresh= 1.287E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-12
iter # 5 total cpu time : 169.0 secs av.it.: 21.5
thresh= 2.550E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.154E-14
iter # 6 total cpu time : 171.8 secs av.it.: 22.1
thresh= 2.038E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.247E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 7.169290506 0.000000000 0.000000000 )
( 0.000000000 7.169290506 0.000000000 )
( 0.000000000 0.000000000 3.999521670 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Co
Ex ( 2.29831 0.00000 -0.00000 )
Ey ( 0.00000 2.29831 -0.00000 )
Ez ( -0.00000 -0.00000 0.33426 )
atom 2 O
Ex ( -2.03488 0.00000 0.00000 )
Ey ( 0.00000 -2.03488 -0.00000 )
Ez ( 0.00000 -0.00000 -1.27988 )
atom 3 O
Ex ( -2.03488 -0.00000 0.00000 )
Ey ( 0.00000 -2.03488 -0.00000 )
Ez ( -0.00000 -0.00000 -1.27988 )
atom 4 Li
Ex ( 1.13060 0.00000 0.00000 )
Ey ( 0.00000 1.13060 -0.00000 )
Ez ( 0.00000 -0.00000 1.67611 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.576056 [THz] = -19.215164 [cm-1]
freq ( 2) = -0.576056 [THz] = -19.215164 [cm-1]
freq ( 3) = 1.352787 [THz] = 45.124106 [cm-1]
freq ( 4) = 7.056453 [THz] = 235.377923 [cm-1]
freq ( 5) = 7.056453 [THz] = 235.377923 [cm-1]
freq ( 6) = 11.573941 [THz] = 386.065113 [cm-1]
freq ( 7) = 14.268279 [THz] = 475.938555 [cm-1]
freq ( 8) = 14.268279 [THz] = 475.938555 [cm-1]
freq ( 9) = 15.901203 [THz] = 530.407051 [cm-1]
freq ( 10) = 15.901203 [THz] = 530.407051 [cm-1]
freq ( 11) = 16.944196 [THz] = 565.197528 [cm-1]
freq ( 12) = 17.131539 [THz] = 571.446636 [cm-1]
**************************************************************************
Mode symmetry, D_3d (-3m) point group:
freq ( 1 - 2) = -19.2 [cm-1] --> E_u L_3' I
freq ( 3 - 3) = 45.1 [cm-1] --> A_2u L_2' I
freq ( 4 - 5) = 235.4 [cm-1] --> E_u L_3' I
freq ( 6 - 6) = 386.1 [cm-1] --> A_2u L_2' I
freq ( 7 - 8) = 475.9 [cm-1] --> E_g L_3 R
freq ( 9 - 10) = 530.4 [cm-1] --> E_u L_3' I
freq ( 11 - 11) = 565.2 [cm-1] --> A_2u L_2' I
freq ( 12 - 12) = 571.4 [cm-1] --> A_1g L_1 R
PHONON : 2m49.31s CPU 2m52.96s WALL
INITIALIZATION:
phq_setup : 0.03s CPU 0.03s WALL ( 1 calls)
phq_init : 20.31s CPU 20.61s WALL ( 1 calls)
phq_init : 20.31s CPU 20.61s WALL ( 1 calls)
set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls)
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.14s CPU 0.15s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
dvanqq : 0.13s CPU 0.13s WALL ( 1 calls)
drho : 0.61s CPU 0.62s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 30.45s CPU 31.22s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 4.78s CPU 4.87s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 18.64s CPU 18.93s WALL ( 1 calls)
phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
drhodv : 0.08s CPU 0.08s WALL ( 8 calls)
dynmat0 : 18.64s CPU 18.93s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.16s CPU 0.17s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
dvqpsi_us : 1.53s CPU 1.57s WALL ( 312 calls)
ortho : 0.22s CPU 0.24s WALL ( 1391 calls)
cgsolve : 104.26s CPU 106.68s WALL ( 1391 calls)
incdrhoscf : 5.41s CPU 5.52s WALL ( 1391 calls)
addusddens : 1.17s CPU 1.18s WALL ( 68 calls)
vpsifft : 3.52s CPU 3.60s WALL ( 923 calls)
dv_of_drho : 1.35s CPU 1.36s WALL ( 107 calls)
mix_pot : 0.19s CPU 0.29s WALL ( 67 calls)
psymdvscf : 7.41s CPU 7.40s WALL ( 60 calls)
newdq : 1.62s CPU 1.65s WALL ( 67 calls)
adddvscf : 0.13s CPU 0.11s WALL ( 1157 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
dvqpsi_us : 1.53s CPU 1.57s WALL ( 312 calls)
dvqpsi_us_on : 0.29s CPU 0.30s WALL ( 312 calls)
cgsolve : 104.26s CPU 106.68s WALL ( 1391 calls)
ch_psi : 102.54s CPU 105.09s WALL ( 38748 calls)
ch_psi : 102.54s CPU 105.09s WALL ( 38748 calls)
h_psi : 96.89s CPU 99.14s WALL ( 38748 calls)
last : 4.45s CPU 4.49s WALL ( 38748 calls)
h_psi : 96.89s CPU 99.14s WALL ( 38748 calls)
add_vuspsi : 0.87s CPU 0.94s WALL ( 38748 calls)
incdrhoscf : 5.41s CPU 5.52s WALL ( 1391 calls)
addusdbec : 0.15s CPU 0.14s WALL ( 1547 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
dnsq_bare : 0.09s CPU 0.09s WALL ( 1 calls)
dwfc : 0.11s CPU 0.15s WALL ( 112411 calls)
swfc : 4.32s CPU 4.70s WALL ( 90285 calls)
delta_sphi : 4.59s CPU 4.53s WALL ( 25740 calls)
dnsq_orth : 0.67s CPU 0.67s WALL ( 1 calls)
d2nsq_bare_k : 18.27s CPU 18.53s WALL ( 15210 calls)
dnsq_scf : 0.05s CPU 0.07s WALL ( 58 calls)
adddvhubscf : 0.23s CPU 0.23s WALL ( 1625 calls)
dynmat_hub_b : 18.45s CPU 18.73s WALL ( 1 calls)
dvqhub_barep : 2.23s CPU 2.26s WALL ( 104 calls)
dvqhub_barep : 2.23s CPU 2.26s WALL ( 104 calls)
dynmat_hub_s : 8.66s CPU 8.72s WALL ( 8 calls)
doubleprojqq : 19.79s CPU 19.74s WALL ( 228228 calls)
doubleprojqq : 19.79s CPU 19.74s WALL ( 228228 calls)
General routines
calbec : 7.40s CPU 7.52s WALL ( 214056 calls)
fft : 4.62s CPU 4.75s WALL ( 2309 calls)
ffts : 0.12s CPU 0.13s WALL ( 644 calls)
fftw : 99.59s CPU 98.05s WALL ( 926100 calls)
davcio : 0.22s CPU 0.41s WALL ( 51773 calls)
write_rec : 0.12s CPU 0.23s WALL ( 75 calls)
PHONON : 2m49.31s CPU 2m52.96s WALL
This run was terminated on: 14:54: 3 23Nov2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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