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|
Program PHONON v.6.4.1 starts on 20Sep2019 at 16:12:16
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/benchmarks/tempdir/graphite.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= VDW-DF2
( 1 4 13 0 2 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 65 46 15 2276 1235 259
Max 67 47 16 2279 1237 264
Sum 265 187 61 9111 4943 1045
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development %
% possible and the two reviews that describe the various versions: %
% %
% T. Thonhauser et al., PRL 115, 136402 (2015). %
% T. Thonhauser et al., PRB 76, 125112 (2007). %
% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
% %
% %
% If you are calculating the stress with vdW-DF, please also cite: %
% %
% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
% %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Calculation of q = 0.3333333 0.5773503 0.0000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 65 46 21 2276 1235 385
Max 67 47 22 2279 1237 392
Sum 265 187 85 9111 4943 1553
Title:
phonons of graphite
bravais-lattice index = 4
lattice parameter (alat) = 4.6463 a.u.
unit-cell volume = 224.3370 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 180.0000 Ry
Exchange-correlation= VDW-DF2
( 1 4 13 0 2 0 0)
celldm(1)= 4.646303 celldm(2)= 0.000000 celldm(3)= 2.582543
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.582543 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.387215 )
PseudoPot. # 1 for C read from file:
/benchmarks/pseudo/C.pbe-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
24 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.0000000 1.2912714 )
4 C tau( 4) = ( 0.5000000 0.2886751 1.2912714 )
number of k points= 20
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.1250000
k( 2) = ( 0.4583333 0.7938566 0.0968038), wk = 0.0000000
k( 3) = ( 0.1250000 0.5051815 0.0968038), wk = 0.2500000
k( 4) = ( 0.4583333 1.0825318 0.0968038), wk = 0.0000000
k( 5) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.2500000
k( 6) = ( 0.4583333 0.2165064 0.0968038), wk = 0.0000000
k( 7) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
k( 8) = ( 0.4583333 0.5051815 0.0968038), wk = 0.0000000
k( 9) = ( 0.3750000 0.6495191 0.0968038), wk = 0.1250000
k( 10) = ( 0.7083333 1.2268693 0.0968038), wk = 0.0000000
k( 11) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
k( 12) = ( 0.7083333 0.3608439 0.0968038), wk = 0.0000000
k( 13) = ( -0.1250000 -0.2165064 -0.0968038), wk = 0.1250000
k( 14) = ( 0.2083333 0.3608439 -0.0968038), wk = 0.0000000
k( 15) = ( -0.1250000 -0.5051815 -0.0968038), wk = 0.2500000
k( 16) = ( 0.2083333 0.0721688 -0.0968038), wk = 0.0000000
k( 17) = ( -0.1250000 0.3608439 -0.0968038), wk = 0.2500000
k( 18) = ( 0.2083333 0.9381942 -0.0968038), wk = 0.0000000
k( 19) = ( -0.3750000 -0.6495191 -0.0968038), wk = 0.1250000
k( 20) = ( -0.0416667 -0.0721688 -0.0968038), wk = 0.0000000
Dense grid: 9111 G-vectors FFT dimensions: ( 20, 20, 54)
Smooth grid: 4943 G-vectors FFT dimensions: ( 18, 18, 48)
Estimated max dynamical RAM per process > 2.66 MB
Estimated total dynamical RAM > 10.65 MB
The potential is recalculated from file :
/benchmarks/tempdir/_ph0/graphite.save/charge-density
Starting wfcs are 16 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 6.25E-11, avg # of iterations = 10.5
total cpu time spent up to now is 0.4 secs
End of band structure calculation
k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev):
-10.9226 -10.6250 0.5417 1.2432 1.2925 2.2667 2.3411 2.3756
k = 0.4583 0.7939 0.0968 ( 625 PWs) bands (ev):
-6.6705 -6.5501 -5.5205 -5.4325 0.5434 0.6202 5.0492 5.7117
k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
-7.4172 -7.1934 -4.4918 -4.3229 0.0729 0.1613 4.5251 5.6480
k = 0.4583 1.0825 0.0968 ( 629 PWs) bands (ev):
-8.3101 -8.0627 -2.9545 -2.8169 -0.2862 -0.1961 3.6119 5.0270
k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
-9.4789 -9.2084 -1.5254 -1.4068 0.8392 0.9128 2.2610 3.8405
k = 0.4583 0.2165 0.0968 ( 626 PWs) bands (ev):
-7.6391 -7.4108 -4.6702 -4.4944 1.0122 1.0785 4.2403 5.3661
k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
-11.6567 -11.3454 -0.3473 1.4346 3.0140 3.0673 3.6834 3.7231
k = 0.4583 0.5052 0.0968 ( 630 PWs) bands (ev):
-6.9786 -6.7640 -4.1906 -4.0428 -1.3250 -1.2205 5.0767 6.1915
k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
-5.8295 -5.7181 -4.8644 -4.8222 -2.1580 -2.0523 6.2302 6.8631
k = 0.7083 1.2269 0.0968 ( 630 PWs) bands (ev):
-6.3459 -6.1476 -4.1586 -4.0650 -2.3689 -2.3110 5.8207 6.8739
k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
-8.7717 -8.5151 -3.1999 -3.0392 1.4121 1.4733 3.0530 4.5048
k = 0.7083 0.3608 0.0968 ( 623 PWs) bands (ev):
-9.7163 -9.4412 -1.5810 -1.4470 1.7133 1.7748 1.9757 3.5766
k =-0.1250-0.2165-0.0968 ( 619 PWs) bands (ev):
-10.9226 -10.6250 0.5417 1.2432 1.2925 2.2667 2.3411 2.3756
k = 0.2083 0.3608-0.0968 ( 625 PWs) bands (ev):
-9.0072 -8.7458 -1.7298 -1.6574 -0.1603 -0.1073 2.8189 4.3469
k =-0.1250-0.5052-0.0968 ( 628 PWs) bands (ev):
-7.4172 -7.1934 -4.4918 -4.3229 0.0729 0.1613 4.5251 5.6480
k = 0.2083 0.0722-0.0968 ( 613 PWs) bands (ev):
-11.1664 -10.8643 0.2471 1.6030 1.6796 1.9920 2.9391 2.9872
k =-0.1250 0.3608-0.0968 ( 627 PWs) bands (ev):
-9.4789 -9.2084 -1.5254 -1.4068 0.8392 0.9128 2.2610 3.8405
k = 0.2083 0.9382-0.0968 ( 621 PWs) bands (ev):
-10.4373 -10.1488 0.0264 0.1241 1.1247 1.9522 2.0111 2.8051
k =-0.3750-0.6495-0.0968 ( 630 PWs) bands (ev):
-5.8295 -5.7181 -4.8644 -4.8222 -2.1580 -2.0523 6.2302 6.8631
k =-0.0417-0.0722-0.0968 ( 594 PWs) bands (ev):
-11.9030 -11.5869 -0.6471 1.1525 3.8962 3.9223 4.1122 4.1350
highest occupied level (ev): 6.8631
Writing output data file /benchmarks/tempdir/_ph0/graphite.save/
phonons of graphite
bravais-lattice index = 4
lattice parameter (alat) = 4.6463 a.u.
unit-cell volume = 224.3370 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 180.0000 Ry
convergence threshold = 1.0E-18
beta = 0.7000
number of iterations used = 4
Exchange-correlation= VDW-DF2
( 1 4 13 0 2 0 0)
celldm(1)= 4.64630 celldm(2)= 0.00000 celldm(3)= 2.58254
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 2.5825 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.3872 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0107 tau( 2) = ( -0.00000 0.57735 0.00000 )
3 C 12.0107 tau( 3) = ( 0.00000 0.00000 1.29127 )
4 C 12.0107 tau( 4) = ( 0.50000 0.28868 1.29127 )
Computing dynamical matrix for
q = ( 0.3333333 0.5773503 0.0000000 )
12 Sym.Ops. (no q -> -q+G )
G cutoff = 98.4301 ( 2276 G-vectors) FFT grid: ( 20, 20, 54)
G cutoff = 65.6201 ( 1236 G-vectors) smooth grid: ( 18, 18, 48)
number of k points= 20
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.1250000
k( 2) = ( 0.4583333 0.7938566 0.0968038), wk = 0.0000000
k( 3) = ( 0.1250000 0.5051815 0.0968038), wk = 0.2500000
k( 4) = ( 0.4583333 1.0825318 0.0968038), wk = 0.0000000
k( 5) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.2500000
k( 6) = ( 0.4583333 0.2165064 0.0968038), wk = 0.0000000
k( 7) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
k( 8) = ( 0.4583333 0.5051815 0.0968038), wk = 0.0000000
k( 9) = ( 0.3750000 0.6495191 0.0968038), wk = 0.1250000
k( 10) = ( 0.7083333 1.2268693 0.0968038), wk = 0.0000000
k( 11) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
k( 12) = ( 0.7083333 0.3608439 0.0968038), wk = 0.0000000
k( 13) = ( -0.1250000 -0.2165064 -0.0968038), wk = 0.1250000
k( 14) = ( 0.2083333 0.3608439 -0.0968038), wk = 0.0000000
k( 15) = ( -0.1250000 -0.5051815 -0.0968038), wk = 0.2500000
k( 16) = ( 0.2083333 0.0721688 -0.0968038), wk = 0.0000000
k( 17) = ( -0.1250000 0.3608439 -0.0968038), wk = 0.2500000
k( 18) = ( 0.2083333 0.9381942 -0.0968038), wk = 0.0000000
k( 19) = ( -0.3750000 -0.6495191 -0.0968038), wk = 0.1250000
k( 20) = ( -0.0416667 -0.0721688 -0.0968038), wk = 0.0000000
PseudoPot. # 1 for C read from file:
/benchmarks/pseudo/C.pbe-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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_3h (-62m) point group:
Atomic displacements:
There are 8 irreducible representations
Representation 1 1 modes -A'_1 To be done
Representation 2 1 modes -A'_2 To be done
Representation 3 2 modes -E' To be done
Representation 4 2 modes -E' To be done
Representation 5 2 modes -E' To be done
Representation 6 1 modes -A''1 To be done
Representation 7 1 modes -A''2 To be done
Representation 8 2 modes -E'' To be done
Alpha used in Ewald sum = 1.8000
PHONON : 25.42s CPU 25.72s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 25.9 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.201E-05
iter # 2 total cpu time : 26.1 secs av.it.: 8.2
thresh= 5.658E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.753E-05
iter # 3 total cpu time : 26.3 secs av.it.: 7.5
thresh= 6.127E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.786E-08
iter # 4 total cpu time : 26.5 secs av.it.: 7.7
thresh= 1.946E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.241E-10
iter # 5 total cpu time : 26.8 secs av.it.: 7.2
thresh= 2.691E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.318E-12
iter # 6 total cpu time : 27.0 secs av.it.: 7.7
thresh= 1.523E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-13
iter # 7 total cpu time : 27.2 secs av.it.: 7.9
thresh= 3.909E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.965E-14
iter # 8 total cpu time : 27.4 secs av.it.: 7.5
thresh= 2.994E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.456E-16
iter # 9 total cpu time : 27.6 secs av.it.: 7.7
thresh= 2.908E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.580E-17
iter # 10 total cpu time : 27.8 secs av.it.: 7.6
thresh= 9.263E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.384E-18
iter # 11 total cpu time : 28.1 secs av.it.: 7.7
thresh= 1.544E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 28.3 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.254E-05
iter # 2 total cpu time : 28.5 secs av.it.: 8.2
thresh= 4.748E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-05
iter # 3 total cpu time : 28.7 secs av.it.: 7.5
thresh= 4.625E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.419E-08
iter # 4 total cpu time : 28.9 secs av.it.: 7.8
thresh= 1.849E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.578E-10
iter # 5 total cpu time : 29.1 secs av.it.: 7.3
thresh= 2.753E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.956E-12
iter # 6 total cpu time : 29.3 secs av.it.: 7.4
thresh= 1.989E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.279E-13
iter # 7 total cpu time : 29.6 secs av.it.: 7.7
thresh= 3.576E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.453E-14
iter # 8 total cpu time : 29.8 secs av.it.: 7.5
thresh= 1.858E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.817E-16
iter # 9 total cpu time : 30.0 secs av.it.: 7.2
thresh= 1.678E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.549E-17
iter # 10 total cpu time : 30.2 secs av.it.: 7.4
thresh= 5.958E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.096E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 30.6 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.606E-06
iter # 2 total cpu time : 31.0 secs av.it.: 8.9
thresh= 1.899E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.820E-06
iter # 3 total cpu time : 31.6 secs av.it.: 8.7
thresh= 1.349E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.246E-07
iter # 4 total cpu time : 32.0 secs av.it.: 8.4
thresh= 3.530E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.114E-09
iter # 5 total cpu time : 32.4 secs av.it.: 8.3
thresh= 3.338E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.724E-11
iter # 6 total cpu time : 32.8 secs av.it.: 8.4
thresh= 5.219E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.347E-13
iter # 7 total cpu time : 33.2 secs av.it.: 8.1
thresh= 3.670E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-14
iter # 8 total cpu time : 33.6 secs av.it.: 8.6
thresh= 1.194E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-15
iter # 9 total cpu time : 34.1 secs av.it.: 8.5
thresh= 4.593E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.240E-17
iter # 10 total cpu time : 34.5 secs av.it.: 8.6
thresh= 7.899E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-18
iter # 11 total cpu time : 34.9 secs av.it.: 8.8
thresh= 1.722E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.140E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 35.3 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.175E-06
iter # 2 total cpu time : 35.7 secs av.it.: 8.8
thresh= 1.782E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.426E-07
iter # 3 total cpu time : 36.1 secs av.it.: 8.4
thresh= 6.653E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-08
iter # 4 total cpu time : 36.5 secs av.it.: 8.6
thresh= 1.181E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-09
iter # 5 total cpu time : 36.9 secs av.it.: 8.5
thresh= 3.535E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.758E-12
iter # 6 total cpu time : 37.3 secs av.it.: 8.2
thresh= 2.181E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.056E-14
iter # 7 total cpu time : 38.2 secs av.it.: 7.8
thresh= 2.248E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.022E-15
iter # 8 total cpu time : 38.6 secs av.it.: 8.2
thresh= 6.342E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.722E-17
iter # 9 total cpu time : 39.0 secs av.it.: 8.9
thresh= 8.199E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.306E-17
iter # 10 total cpu time : 39.4 secs av.it.: 8.5
thresh= 6.562E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.424E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 5 modes # 7 8
Self-consistent Calculation
iter # 1 total cpu time : 39.8 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.475E-06
iter # 2 total cpu time : 40.2 secs av.it.: 9.0
thresh= 2.545E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.087E-06
iter # 3 total cpu time : 40.6 secs av.it.: 8.4
thresh= 2.467E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.110E-08
iter # 4 total cpu time : 41.0 secs av.it.: 8.6
thresh= 2.027E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.073E-09
iter # 5 total cpu time : 41.4 secs av.it.: 8.4
thresh= 3.276E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.740E-11
iter # 6 total cpu time : 41.8 secs av.it.: 8.5
thresh= 6.116E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.513E-13
iter # 7 total cpu time : 42.2 secs av.it.: 8.3
thresh= 3.889E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.622E-14
iter # 8 total cpu time : 42.7 secs av.it.: 8.8
thresh= 1.273E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.114E-15
iter # 9 total cpu time : 43.1 secs av.it.: 8.4
thresh= 7.151E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.324E-17
iter # 10 total cpu time : 43.5 secs av.it.: 8.8
thresh= 9.124E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.800E-18
iter # 11 total cpu time : 43.9 secs av.it.: 8.6
thresh= 2.191E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.934E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 9
Self-consistent Calculation
iter # 1 total cpu time : 44.1 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.733E-06
iter # 2 total cpu time : 44.3 secs av.it.: 7.9
thresh= 1.932E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.705E-08
iter # 3 total cpu time : 44.5 secs av.it.: 7.5
thresh= 2.388E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.047E-09
iter # 4 total cpu time : 44.7 secs av.it.: 6.7
thresh= 6.362E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.181E-12
iter # 5 total cpu time : 44.9 secs av.it.: 6.9
thresh= 2.486E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.470E-14
iter # 6 total cpu time : 45.1 secs av.it.: 6.5
thresh= 1.863E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.694E-15
iter # 7 total cpu time : 45.3 secs av.it.: 6.9
thresh= 4.116E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.735E-17
iter # 8 total cpu time : 45.5 secs av.it.: 6.7
thresh= 5.229E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.152E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 10
Self-consistent Calculation
iter # 1 total cpu time : 45.7 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.362E-06
iter # 2 total cpu time : 45.9 secs av.it.: 7.9
thresh= 1.537E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.897E-08
iter # 3 total cpu time : 46.1 secs av.it.: 6.0
thresh= 2.213E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.736E-09
iter # 4 total cpu time : 46.3 secs av.it.: 6.4
thresh= 6.882E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.473E-11
iter # 5 total cpu time : 46.5 secs av.it.: 5.9
thresh= 4.973E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.270E-14
iter # 6 total cpu time : 46.7 secs av.it.: 6.1
thresh= 2.067E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.071E-15
iter # 7 total cpu time : 46.9 secs av.it.: 6.6
thresh= 4.550E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.791E-18
iter # 8 total cpu time : 47.0 secs av.it.: 6.4
thresh= 2.606E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 8 modes # 11 12
Self-consistent Calculation
iter # 1 total cpu time : 47.4 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.413E-07
iter # 2 total cpu time : 47.8 secs av.it.: 8.7
thresh= 8.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.542E-09
iter # 3 total cpu time : 48.1 secs av.it.: 8.2
thresh= 8.684E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.210E-10
iter # 4 total cpu time : 48.5 secs av.it.: 7.5
thresh= 2.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.870E-12
iter # 5 total cpu time : 48.9 secs av.it.: 8.0
thresh= 1.368E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.565E-14
iter # 6 total cpu time : 49.3 secs av.it.: 7.7
thresh= 1.888E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.363E-16
iter # 7 total cpu time : 49.7 secs av.it.: 7.0
thresh= 1.537E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.907E-17
iter # 8 total cpu time : 50.1 secs av.it.: 7.7
thresh= 4.367E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.063E-20
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 2
List of q in the star:
1 0.333333330 0.577350270 0.000000000
2 -0.333333330 -0.577350270 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.333333330 0.577350270 0.000000000 )
**************************************************************************
freq ( 1) = 10.742020 [THz] = 358.315209 [cm-1]
freq ( 2) = 11.357910 [THz] = 378.859089 [cm-1]
freq ( 3) = 15.507989 [THz] = 517.290838 [cm-1]
freq ( 4) = 15.507989 [THz] = 517.290838 [cm-1]
freq ( 5) = 28.878637 [THz] = 963.287634 [cm-1]
freq ( 6) = 28.878637 [THz] = 963.287634 [cm-1]
freq ( 7) = 33.784684 [THz] = 1126.935770 [cm-1]
freq ( 8) = 33.784684 [THz] = 1126.935770 [cm-1]
freq ( 9) = 36.332699 [THz] = 1211.928379 [cm-1]
freq ( 10) = 36.382466 [THz] = 1213.588439 [cm-1]
freq ( 11) = 37.193862 [THz] = 1240.653700 [cm-1]
freq ( 12) = 37.193862 [THz] = 1240.653700 [cm-1]
**************************************************************************
Mode symmetry, D_3h (-62m) point group:
freq ( 1 - 1) = 358.3 [cm-1] --> A''2
freq ( 2 - 2) = 378.9 [cm-1] --> A''1
freq ( 3 - 4) = 517.3 [cm-1] --> E''
freq ( 5 - 6) = 963.3 [cm-1] --> E'
freq ( 7 - 8) = 1126.9 [cm-1] --> E'
freq ( 9 - 9) = 1211.9 [cm-1] --> A'_1
freq ( 10 - 10) = 1213.6 [cm-1] --> A'_2
freq ( 11 - 12) = 1240.7 [cm-1] --> E'
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 0.28s CPU 0.36s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.28s CPU 0.36s WALL ( 1 calls)
v_of_rho : 24.63s CPU 24.65s WALL ( 2 calls)
newd : 0.00s CPU 0.00s WALL ( 2 calls)
vdW_ffts : 0.96s CPU 1.08s WALL ( 234 calls)
vdW_kernel : 24.61s CPU 24.62s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 910 calls)
cegterg : 0.24s CPU 0.30s WALL ( 20 calls)
Called by sum_band:
Called by *egterg:
h_psi : 8.64s CPU 10.20s WALL ( 11706 calls)
s_psi : 0.61s CPU 0.73s WALL ( 24332 calls)
g_psi : 0.00s CPU 0.00s WALL ( 210 calls)
cdiaghg : 0.04s CPU 0.05s WALL ( 230 calls)
Called by h_psi:
h_psi:calbec : 0.49s CPU 0.58s WALL ( 11706 calls)
vloc_psi : 7.79s CPU 9.19s WALL ( 11706 calls)
add_vuspsi : 0.30s CPU 0.36s WALL ( 11706 calls)
General routines
calbec : 1.06s CPU 1.25s WALL ( 26242 calls)
fft : 1.38s CPU 1.58s WALL ( 12906 calls)
ffts : 0.04s CPU 0.04s WALL ( 476 calls)
fftw : 9.04s CPU 10.66s WALL ( 195244 calls)
interpolate : 0.05s CPU 0.06s WALL ( 248 calls)
davcio : 0.09s CPU 0.31s WALL ( 6013 calls)
Parallel routines
fft_scatt_xy : 1.29s CPU 1.52s WALL ( 208626 calls)
fft_scatt_yz : 4.68s CPU 5.51s WALL ( 208626 calls)
PHONON : 44.11s CPU 50.16s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
phq_init : 0.30s CPU 0.31s WALL ( 1 calls)
phq_init : 0.30s CPU 0.31s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
newd : 0.00s CPU 0.00s WALL ( 2 calls)
dvanqq : 0.07s CPU 0.07s WALL ( 1 calls)
drho : 0.19s CPU 0.21s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls)
phqscf : 18.68s CPU 24.40s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 18.68s CPU 24.40s WALL ( 1 calls)
solve_linter : 18.62s CPU 24.18s WALL ( 8 calls)
drhodv : 0.04s CPU 0.05s WALL ( 8 calls)
dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 18.68s CPU 24.40s WALL ( 1 calls)
solve_linter : 18.62s CPU 24.18s WALL ( 8 calls)
solve_linter : 18.62s CPU 24.18s WALL ( 8 calls)
dvqpsi_us : 0.15s CPU 0.16s WALL ( 120 calls)
ortho : 0.14s CPU 0.17s WALL ( 1170 calls)
cgsolve : 10.47s CPU 12.32s WALL ( 1170 calls)
incdrhoscf : 1.13s CPU 1.33s WALL ( 1170 calls)
addusddens : 0.33s CPU 0.35s WALL ( 85 calls)
vpsifft : 0.91s CPU 1.10s WALL ( 1050 calls)
dv_of_drho : 3.63s CPU 4.54s WALL ( 117 calls)
mix_pot : 0.19s CPU 1.48s WALL ( 77 calls)
psymdvscf : 1.04s CPU 1.06s WALL ( 77 calls)
newdq : 0.36s CPU 0.37s WALL ( 77 calls)
adddvscf : 0.04s CPU 0.05s WALL ( 1050 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
dvqpsi_us : 0.15s CPU 0.16s WALL ( 120 calls)
dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 120 calls)
cgsolve : 10.47s CPU 12.32s WALL ( 1170 calls)
ch_psi : 10.13s CPU 11.93s WALL ( 11456 calls)
ch_psi : 10.13s CPU 11.93s WALL ( 11456 calls)
h_psi : 8.64s CPU 10.20s WALL ( 11706 calls)
last : 1.27s CPU 1.48s WALL ( 11456 calls)
h_psi : 8.64s CPU 10.20s WALL ( 11706 calls)
add_vuspsi : 0.30s CPU 0.36s WALL ( 11706 calls)
incdrhoscf : 1.13s CPU 1.33s WALL ( 1170 calls)
addusdbec : 0.08s CPU 0.09s WALL ( 1290 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
General routines
calbec : 1.06s CPU 1.25s WALL ( 26242 calls)
fft : 1.38s CPU 1.58s WALL ( 12906 calls)
ffts : 0.04s CPU 0.04s WALL ( 476 calls)
fftw : 9.04s CPU 10.66s WALL ( 195244 calls)
davcio : 0.09s CPU 0.31s WALL ( 6013 calls)
write_rec : 0.08s CPU 1.19s WALL ( 85 calls)
PHONON : 44.11s CPU 50.16s WALL
This run was terminated on: 16:13: 6 20Sep2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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