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Program PHONON v.6.5Max starts on 28Nov2019 at 10:56:46
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 1 processors
MPI processes distributed on 1 nodes
Reading xml data from directory:
./iron.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 777 385 121 16375 5743 949
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
Check: negative core charge= -0.000130
Reading collected, re-writing distributed wavefunctions
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 = 0.5000000 0.0000000 0.0000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 777 385 137 16375 5743 1189
Title:
phonons of Fe
bravais-lattice index = 0
lattice parameter (alat) = 5.2170 a.u.
unit-cell volume = 141.9916 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 32.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 360.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 5.217000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
../../pseudo/Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
MD5 check sum: f9af58635850a145d9bd408d58feeb93
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1191 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
atomic species valence mass pseudopotential
Fe 16.00 55.84500 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
Fe 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Fe 2 2.0000 0.0000 0.0000 0.0000
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 12 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.1481481
k( 4) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0000000
k( 5) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481
k( 6) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0000000
k( 7) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963
k( 8) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0000000
k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741
k( 10) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0000000
k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.2962963
k( 12) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0000000
Dense grid: 16375 G-vectors FFT dimensions: ( 32, 32, 32)
Smooth grid: 5743 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 55.49 MB
Generating pointlists ...
Check: negative core charge= -0.000130
The potential is recalculated from file :
./_ph0/iron.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.024 0.976
0.119 0.059 0.822 0.000 0.000
0.320 0.514 0.166 0.000 0.000
0.000 0.000 0.000 0.976 0.024
0.561 0.427 0.012 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.047 0.953 0.000 0.000 0.000
0.000 0.000 0.113 0.186 0.701
0.000 0.000 0.248 0.454 0.299
0.953 0.047 0.000 0.000 0.000
0.000 0.000 0.640 0.360 0.000
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.601833
atom 2 Tr[ns(na)] (up, down, total) = 4.90420 2.30237 7.20657
spin 1
eigenvalues:
0.978 0.978 0.978 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.255 0.745
0.142 0.172 0.686 0.000 0.000
0.309 0.377 0.314 0.000 0.000
0.000 0.000 0.000 0.745 0.255
0.549 0.451 0.000 0.000 0.000
occupations:
0.985 -0.000 -0.000 0.000 0.000
-0.000 0.978 -0.000 0.000 0.000
-0.000 -0.000 0.978 0.000 0.000
0.000 0.000 0.000 0.985 -0.000
0.000 0.000 0.000 -0.000 0.978
spin 2
eigenvalues:
0.387 0.387 0.509 0.509 0.509
eigenvectors:
0.362 0.638 0.000 0.000 0.000
0.000 0.000 0.114 0.186 0.700
0.000 0.000 0.251 0.450 0.300
0.638 0.362 0.000 0.000 0.000
0.000 0.000 0.635 0.365 0.000
occupations:
0.387 -0.000 -0.000 0.000 0.000
-0.000 0.509 -0.000 0.000 0.000
-0.000 -0.000 0.509 0.000 0.000
0.000 0.000 0.000 0.387 -0.000
0.000 0.000 0.000 -0.000 0.509
atomic mag. moment = 2.601833
N of occupied +U levels = 14.413132
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 26 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 3.13E-11, avg # of iterations = 10.7
total cpu time spent up to now is 2.0 secs
End of band structure calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 739 PWs) bands (ev):
-68.2094 -68.0216 -34.3168 -34.3168 -34.3168 -33.9351 -33.9351 -33.9351
11.1015 13.4876 13.4876 16.5232 16.5232 16.5232 18.1576 18.1576
19.4297 19.4297 19.4297 30.8583
k = 0.5000 0.0000 0.0000 ( 708 PWs) bands (ev):
-68.1164 -68.1164 -34.2131 -34.2131 -34.1160 -34.1160 -34.1160 -34.1160
14.5563 14.5563 15.8012 15.8012 17.0802 17.0802 17.0802 17.0802
17.9459 17.9459 20.1186 20.1186
k = 0.0000 0.0000 0.3333 ( 723 PWs) bands (ev):
-68.1628 -68.0668 -34.2901 -34.2176 -34.2176 -34.0943 -34.0246 -34.0246
13.2181 14.5160 14.6343 16.6437 16.6437 16.9807 17.2269 17.9126
17.9126 18.6801 18.7326 23.3594
k = 0.5000 0.0000 0.3333 ( 712 PWs) bands (ev):
-68.1291 -68.1291 -34.4193 -34.4193 -34.1092 -34.1092 -33.9538 -33.9538
13.7480 13.7480 15.4978 15.4978 17.3420 17.3420 18.0547 18.0547
19.4732 19.4732 20.7808 20.7808
k = 0.0000 0.3333 0.3333 ( 728 PWs) bands (ev):
-68.1517 -68.0986 -34.4331 -34.3403 -34.1631 -34.0694 -34.0291 -33.9304
13.6119 14.1125 15.5122 16.0506 16.2102 17.6596 17.7096 18.1236
18.3139 18.8365 19.6728 23.8136
k = 0.5000 0.3333 0.3333 ( 712 PWs) bands (ev):
-68.1077 -68.1077 -34.3661 -34.3661 -34.1918 -34.1918 -34.0236 -34.0236
14.8162 14.8162 15.4004 15.4004 16.2511 16.2511 18.2990 18.2990
18.4748 18.4748 24.4745 24.4745
k = 0.3333 0.3333 0.3333 ( 717 PWs) bands (ev):
-68.1252 -68.0972 -34.3611 -34.3217 -34.3217 -34.0589 -34.0589 -34.0008
14.8782 15.3032 15.3032 15.5053 15.7593 15.7593 18.3090 18.3090
18.4622 18.4622 22.1533 27.5142
k = 0.8333 0.3333 0.3333 ( 726 PWs) bands (ev):
-68.1434 -68.0966 -34.4066 -34.3451 -34.2270 -34.0739 -34.0068 -33.9640
14.1644 14.5403 15.4229 15.6502 16.1011 16.5350 18.0725 18.1162
18.3185 19.0850 20.2700 25.0008
k = 0.3333 0.0000 0.0000 ( 723 PWs) bands (ev):
-68.1628 -68.0668 -34.2901 -34.2176 -34.2176 -34.0943 -34.0246 -34.0246
13.2181 14.5160 14.6343 16.6437 16.6437 16.9807 17.2269 17.9126
17.9126 18.6801 18.7326 23.3594
k = 0.8333 0.0000 0.0000 ( 735 PWs) bands (ev):
-68.1957 -68.0328 -34.3163 -34.2908 -34.2908 -33.9756 -33.9603 -33.9603
11.7127 13.7927 13.8295 16.5265 16.5265 16.7103 17.8437 18.2864
18.9174 18.9174 19.2273 27.7411
k = 0.3333 0.3333 0.0000 ( 728 PWs) bands (ev):
-68.1517 -68.0986 -34.4331 -34.3403 -34.1631 -34.0694 -34.0291 -33.9304
13.6119 14.1125 15.5122 16.0506 16.2102 17.6596 17.7096 18.1236
18.3139 18.8365 19.6728 23.8136
k = 0.8333 0.3333 0.0000 ( 728 PWs) bands (ev):
-68.1607 -68.0751 -34.3744 -34.2027 -34.2024 -34.1325 -34.0342 -33.9618
13.4490 14.4680 15.0466 16.0255 16.5077 17.0452 17.6061 17.7271
17.9588 18.6006 19.3049 23.8828
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 739 PWs) bands (ev):
-64.7960 -64.5871 -30.9771 -30.9771 -30.9771 -30.5481 -30.5481 -30.5481
11.3186 17.0139 17.0139 20.0347 20.0347 20.0347 22.3874 22.3874
23.1564 23.1564 23.1564 31.2383
k = 0.5000 0.0000 0.0000 ( 708 PWs) bands (ev):
-64.6811 -64.6811 -30.8567 -30.8567 -30.7452 -30.7452 -30.7452 -30.7452
15.9252 15.9252 19.5405 19.5405 20.4530 20.4530 20.4530 20.4530
21.5444 21.5444 23.3902 23.3902
k = 0.0000 0.0000 0.3333 ( 723 PWs) bands (ev):
-64.7361 -64.6322 -30.9352 -30.8592 -30.8592 -30.7307 -30.6445 -30.6445
13.6657 17.2849 18.2332 20.0614 20.0614 20.7769 20.9320 21.3144
21.3144 22.3375 22.8658 25.1270
k = 0.5000 0.0000 0.3333 ( 712 PWs) bands (ev):
-64.6757 -64.6757 -31.0992 -31.0992 -30.7424 -30.7424 -30.5700 -30.5700
16.3288 16.3288 18.8285 18.8285 19.8773 19.8773 21.9595 21.9595
23.1939 23.1939 23.2816 23.2816
k = 0.0000 0.3333 0.3333 ( 728 PWs) bands (ev):
-64.7044 -64.6521 -31.1043 -31.0100 -30.8003 -30.6962 -30.6483 -30.5452
15.2466 17.0935 18.8693 19.1248 19.3816 19.6049 21.4480 22.0947
22.4886 22.5843 23.4218 25.3585
k = 0.5000 0.3333 0.3333 ( 712 PWs) bands (ev):
-64.6698 -64.6698 -31.0190 -31.0190 -30.8172 -30.8172 -30.6426 -30.6426
17.6207 17.6207 18.3754 18.3754 18.7374 18.7374 22.4566 22.4566
22.7041 22.7041 26.4206 26.4206
k = 0.3333 0.3333 0.3333 ( 717 PWs) bands (ev):
-64.6852 -64.6591 -31.0233 -30.9619 -30.9619 -30.6774 -30.6774 -30.6214
16.9814 17.9395 18.4541 18.4541 18.5992 18.5992 22.4632 22.4632
22.5431 22.5431 24.7289 28.9752
k = 0.8333 0.3333 0.3333 ( 726 PWs) bands (ev):
-64.6990 -64.6537 -31.0673 -31.0126 -30.8613 -30.6964 -30.6285 -30.5798
15.7679 17.4951 18.7199 18.8973 18.9553 19.0620 21.8921 22.2199
22.5830 22.8504 23.3154 26.6230
k = 0.3333 0.0000 0.0000 ( 723 PWs) bands (ev):
-64.7361 -64.6322 -30.9352 -30.8592 -30.8592 -30.7307 -30.6445 -30.6445
13.6657 17.2849 18.2332 20.0614 20.0614 20.7769 20.9320 21.3144
21.3144 22.3375 22.8658 25.1270
k = 0.8333 0.0000 0.0000 ( 735 PWs) bands (ev):
-64.7797 -64.5990 -30.9700 -30.9453 -30.9453 -30.5972 -30.5750 -30.5750
11.9472 17.2193 17.3321 20.0079 20.0079 20.2311 21.9934 22.4825
22.4825 22.5321 22.9344 28.6353
k = 0.3333 0.3333 0.0000 ( 728 PWs) bands (ev):
-64.7044 -64.6521 -31.1043 -31.0100 -30.8003 -30.6962 -30.6483 -30.5452
15.2466 17.0935 18.8693 19.1248 19.3816 19.6049 21.4480 22.0947
22.4886 22.5843 23.4218 25.3585
k = 0.8333 0.3333 0.0000 ( 728 PWs) bands (ev):
-64.7275 -64.6373 -31.0310 -30.8520 -30.8427 -30.7613 -30.6565 -30.5779
14.1371 17.4387 18.3113 19.4245 19.6667 20.4178 21.2084 21.5381
21.5399 22.7459 23.0059 25.6104
the Fermi energy is 19.9493 ev
Writing output data file ./_ph0/iron.save/
Possibly too few bands at point 2 0.50000 0.00000 0.00000
phonons of Fe
bravais-lattice index = 0
lattice parameter (alat) = 5.2170 a.u.
unit-cell volume = 141.9916 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 45.0000 Ry
charge density cut-off = 360.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Hubbard parameters:
U ( 1) = 2.00000000
celldm(1)= 5.21700 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) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 1.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 1.0000 0.0000 )
b(3) = ( 0.0000 0.0000 1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Fe 55.8450 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Fe 55.8450 tau( 2) = ( 0.50000 0.50000 0.50000 )
Computing dynamical matrix for
q = ( 0.5000000 0.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 248.1901 ( 16375 G-vectors) FFT grid: ( 32, 32, 32)
G cutoff = 124.0950 ( 5743 G-vectors) smooth grid: ( 24, 24, 24)
number of k points= 24 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.1481481
k( 4) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0000000
k( 5) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481
k( 6) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0000000
k( 7) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963
k( 8) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0000000
k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741
k( 10) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0000000
k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.2962963
k( 12) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 14) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 15) = ( 0.0000000 0.0000000 0.3333333), wk = 0.1481481
k( 16) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0000000
k( 17) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481
k( 18) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0000000
k( 19) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963
k( 20) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0000000
k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741
k( 22) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0000000
k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.2962963
k( 24) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0000000
PseudoPot. # 1 for Fe read from file:
../../pseudo/Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
MD5 check sum: f9af58635850a145d9bd408d58feeb93
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1191 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
Mode symmetry, D_4h(4/mmm) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes -A_1g X_1 M_1 To be done
Representation 2 2 modes -E_g X_5 M_5 To be done
Representation 3 1 modes -A_2u X_4' M_4' To be done
Representation 4 2 modes -E_u X_5' M_5' 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 12
k point # 2 out of 12
k point # 3 out of 12
k point # 4 out of 12
k point # 5 out of 12
k point # 6 out of 12
k point # 7 out of 12
k point # 8 out of 12
k point # 9 out of 12
k point # 10 out of 12
k point # 11 out of 12
k point # 12 out of 12
PHONON : 45.05s CPU 45.44s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 47.6 secs av.it.: 13.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-02
iter # 2 total cpu time : 48.7 secs av.it.: 15.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.283E-01
iter # 3 total cpu time : 49.8 secs av.it.: 16.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.171E-03
iter # 4 total cpu time : 50.9 secs av.it.: 14.2
thresh= 6.459E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.323E-03
iter # 5 total cpu time : 51.8 secs av.it.: 13.1
thresh= 4.819E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.921E-03
iter # 6 total cpu time : 52.6 secs av.it.: 9.2
thresh= 5.405E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.945E-03
iter # 7 total cpu time : 53.3 secs av.it.: 8.6
thresh= 5.426E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.876E-03
iter # 8 total cpu time : 54.3 secs av.it.: 12.9
thresh= 5.362E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.159E-04
iter # 9 total cpu time : 55.4 secs av.it.: 15.8
thresh= 1.077E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.083E-03
iter # 10 total cpu time : 56.4 secs av.it.: 12.7
thresh= 5.553E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.980E-04
iter # 11 total cpu time : 57.3 secs av.it.: 13.1
thresh= 1.995E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.320E-05
iter # 12 total cpu time : 58.3 secs av.it.: 13.1
thresh= 4.817E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.798E-05
iter # 13 total cpu time : 59.2 secs av.it.: 11.5
thresh= 5.290E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.315E-05
iter # 14 total cpu time : 60.2 secs av.it.: 13.8
thresh= 3.626E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.548E-06
iter # 15 total cpu time : 61.2 secs av.it.: 12.8
thresh= 1.596E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.238E-06
iter # 16 total cpu time : 62.2 secs av.it.: 14.5
thresh= 1.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.587E-07
iter # 17 total cpu time : 63.2 secs av.it.: 13.5
thresh= 9.267E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.386E-10
iter # 18 total cpu time : 64.3 secs av.it.: 17.0
thresh= 1.545E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.486E-09
iter # 19 total cpu time : 65.3 secs av.it.: 13.3
thresh= 8.053E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-09
iter # 20 total cpu time : 66.3 secs av.it.: 13.7
thresh= 4.843E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.223E-12
iter # 21 total cpu time : 67.4 secs av.it.: 15.8
thresh= 2.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.013E-10
iter # 22 total cpu time : 68.3 secs av.it.: 11.7
thresh= 1.006E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.741E-11
iter # 23 total cpu time : 69.3 secs av.it.: 13.8
thresh= 6.117E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-11
iter # 24 total cpu time : 70.3 secs av.it.: 13.0
thresh= 3.843E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.268E-12
iter # 25 total cpu time : 71.2 secs av.it.: 12.2
thresh= 1.808E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.217E-13
iter # 26 total cpu time : 72.2 secs av.it.: 13.8
thresh= 8.496E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-13
iter # 27 total cpu time : 73.2 secs av.it.: 13.1
thresh= 3.907E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.001E-14
iter # 28 total cpu time : 74.2 secs av.it.: 14.0
thresh= 1.732E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.939E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 81.1 secs av.it.: 12.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-05
iter # 2 total cpu time : 83.3 secs av.it.: 16.7
thresh= 4.016E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.227E-07
iter # 3 total cpu time : 85.6 secs av.it.: 17.6
thresh= 3.503E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.985E-09
iter # 4 total cpu time : 88.0 secs av.it.: 18.2
thresh= 5.463E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.890E-11
iter # 5 total cpu time : 90.3 secs av.it.: 18.2
thresh= 6.993E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-12
iter # 6 total cpu time : 92.7 secs av.it.: 18.1
thresh= 1.115E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.484E-14
iter # 7 total cpu time : 95.1 secs av.it.: 18.8
thresh= 2.736E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.524E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 99.9 secs av.it.: 13.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-02
iter # 2 total cpu time : 101.0 secs av.it.: 15.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.283E-01
iter # 3 total cpu time : 102.1 secs av.it.: 16.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.171E-03
iter # 4 total cpu time : 103.1 secs av.it.: 14.2
thresh= 6.459E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.323E-03
iter # 5 total cpu time : 104.1 secs av.it.: 13.1
thresh= 4.819E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.921E-03
iter # 6 total cpu time : 104.9 secs av.it.: 9.2
thresh= 5.405E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.945E-03
iter # 7 total cpu time : 105.6 secs av.it.: 8.5
thresh= 5.426E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.876E-03
iter # 8 total cpu time : 106.6 secs av.it.: 12.9
thresh= 5.362E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.154E-04
iter # 9 total cpu time : 107.7 secs av.it.: 15.8
thresh= 1.074E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.074E-03
iter # 10 total cpu time : 108.6 secs av.it.: 12.7
thresh= 5.544E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.934E-04
iter # 11 total cpu time : 109.6 secs av.it.: 13.2
thresh= 1.984E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-05
iter # 12 total cpu time : 110.6 secs av.it.: 13.1
thresh= 4.812E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-05
iter # 13 total cpu time : 111.5 secs av.it.: 11.4
thresh= 5.270E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-05
iter # 14 total cpu time : 112.5 secs av.it.: 13.7
thresh= 3.614E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-06
iter # 15 total cpu time : 113.4 secs av.it.: 12.9
thresh= 1.586E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-06
iter # 16 total cpu time : 114.5 secs av.it.: 14.5
thresh= 1.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.736E-07
iter # 17 total cpu time : 115.4 secs av.it.: 13.4
thresh= 9.347E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.058E-10
iter # 18 total cpu time : 116.6 secs av.it.: 16.5
thresh= 2.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.942E-09
iter # 19 total cpu time : 117.6 secs av.it.: 13.5
thresh= 8.332E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-09
iter # 20 total cpu time : 118.6 secs av.it.: 13.8
thresh= 4.856E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.915E-12
iter # 21 total cpu time : 119.7 secs av.it.: 15.7
thresh= 2.813E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-10
iter # 22 total cpu time : 120.6 secs av.it.: 11.8
thresh= 1.020E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.702E-11
iter # 23 total cpu time : 121.6 secs av.it.: 13.8
thresh= 6.084E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-11
iter # 24 total cpu time : 122.5 secs av.it.: 12.3
thresh= 3.809E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.633E-12
iter # 25 total cpu time : 123.5 secs av.it.: 12.3
thresh= 2.373E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.079E-13
iter # 26 total cpu time : 124.5 secs av.it.: 13.9
thresh= 8.414E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.213E-13
iter # 27 total cpu time : 125.5 secs av.it.: 13.3
thresh= 4.705E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-14
iter # 28 total cpu time : 126.5 secs av.it.: 14.4
thresh= 1.715E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-14
iter # 29 total cpu time : 127.5 secs av.it.: 13.0
thresh= 1.223E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.035E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 134.4 secs av.it.: 12.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-05
iter # 2 total cpu time : 136.6 secs av.it.: 16.7
thresh= 4.016E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.227E-07
iter # 3 total cpu time : 138.8 secs av.it.: 17.5
thresh= 3.503E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.985E-09
iter # 4 total cpu time : 141.2 secs av.it.: 18.2
thresh= 5.463E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.890E-11
iter # 5 total cpu time : 143.6 secs av.it.: 18.4
thresh= 6.993E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-12
iter # 6 total cpu time : 145.9 secs av.it.: 18.1
thresh= 1.115E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.484E-14
iter # 7 total cpu time : 148.3 secs av.it.: 18.8
thresh= 2.736E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.524E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.500000000 0.000000000 0.000000000
2 0.000000000 0.000000000 0.500000000
3 0.000000000 0.500000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -16.697941 [THz] = -556.983343 [cm-1]
freq ( 2) = -16.696903 [THz] = -556.948744 [cm-1]
freq ( 3) = 10.386135 [THz] = 346.444185 [cm-1]
freq ( 4) = 10.386135 [THz] = 346.444185 [cm-1]
freq ( 5) = 10.386136 [THz] = 346.444203 [cm-1]
freq ( 6) = 10.386136 [THz] = 346.444203 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 1) = -557.0 [cm-1] --> A_1g X_1 M_1
freq ( 2 - 2) = -556.9 [cm-1] --> A_2u X_4' M_4'
freq ( 3 - 4) = 346.4 [cm-1] --> E_g X_5 M_5
freq ( 5 - 6) = 346.4 [cm-1] --> E_u X_5' M_5'
init_run : 0.39s CPU 0.41s WALL ( 1 calls)
electrons : 1.58s CPU 1.59s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.31s CPU 0.31s WALL ( 1 calls)
Called by electrons:
c_bands : 1.58s CPU 1.59s WALL ( 1 calls)
v_of_rho : 0.06s CPU 0.07s WALL ( 2 calls)
newd : 0.06s CPU 0.08s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.27s CPU 0.26s WALL ( 1260 calls)
cegterg : 1.37s CPU 1.39s WALL ( 24 calls)
Called by sum_band:
Called by *egterg:
h_psi : 53.16s CPU 54.33s WALL ( 23331 calls)
s_psi : 4.60s CPU 4.68s WALL ( 98186 calls)
g_psi : 0.02s CPU 0.02s WALL ( 256 calls)
cdiaghg : 0.20s CPU 0.23s WALL ( 280 calls)
Called by h_psi:
h_psi:calbec : 1.72s CPU 1.78s WALL ( 23331 calls)
vloc_psi : 47.91s CPU 49.03s WALL ( 23331 calls)
add_vuspsi : 1.81s CPU 1.78s WALL ( 23331 calls)
vhpsi : 1.38s CPU 1.44s WALL ( 23331 calls)
General routines
calbec : 5.26s CPU 5.37s WALL ( 123065 calls)
fft : 0.57s CPU 0.65s WALL ( 2782 calls)
ffts : 0.04s CPU 0.04s WALL ( 458 calls)
fftw : 46.92s CPU 48.05s WALL ( 582030 calls)
interpolate : 0.10s CPU 0.14s WALL ( 356 calls)
davcio : 0.76s CPU 0.90s WALL ( 34870 calls)
Parallel routines
Hubbard U routines
vhpsi : 1.38s CPU 1.44s WALL ( 23331 calls)
PHONON : 2m28.60s CPU 2m30.93s WALL
INITIALIZATION:
phq_setup : 0.16s CPU 0.17s WALL ( 1 calls)
phq_init : 42.05s CPU 42.37s WALL ( 1 calls)
phq_init : 42.05s CPU 42.37s WALL ( 1 calls)
set_drhoc : 0.65s CPU 0.64s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.53s CPU 0.53s WALL ( 2 calls)
newd : 0.06s CPU 0.08s WALL ( 2 calls)
dvanqq : 0.74s CPU 0.74s WALL ( 1 calls)
drho : 0.69s CPU 0.70s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 38.69s CPU 38.98s WALL ( 1 calls)
phqscf : 103.54s CPU 105.47s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 103.54s CPU 105.47s WALL ( 1 calls)
solve_linter : 93.26s CPU 95.13s WALL ( 4 calls)
drhodv : 0.09s CPU 0.09s WALL ( 4 calls)
dynmat0 : 38.69s CPU 38.98s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.46s CPU 0.46s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 103.54s CPU 105.47s WALL ( 1 calls)
solve_linter : 93.26s CPU 95.13s WALL ( 4 calls)
solve_linter : 93.26s CPU 95.13s WALL ( 4 calls)
dvqpsi_us : 0.37s CPU 0.38s WALL ( 72 calls)
ortho : 0.40s CPU 0.41s WALL ( 1020 calls)
cgsolve : 62.54s CPU 63.70s WALL ( 1020 calls)
incdrhoscf : 3.73s CPU 3.83s WALL ( 1020 calls)
addusddens : 4.62s CPU 4.64s WALL ( 75 calls)
vpsifft : 3.05s CPU 3.19s WALL ( 948 calls)
dv_of_drho : 1.28s CPU 1.30s WALL ( 85 calls)
mix_pot : 0.29s CPU 0.40s WALL ( 71 calls)
psymdvscf : 3.12s CPU 3.15s WALL ( 71 calls)
newdq : 4.52s CPU 4.63s WALL ( 71 calls)
adddvscf : 0.26s CPU 0.28s WALL ( 948 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 4 calls)
dvqpsi_us : 0.37s CPU 0.38s WALL ( 72 calls)
dvqpsi_us_on : 0.07s CPU 0.08s WALL ( 72 calls)
cgsolve : 62.54s CPU 63.70s WALL ( 1020 calls)
ch_psi : 61.15s CPU 62.26s WALL ( 23027 calls)
ch_psi : 61.15s CPU 62.26s WALL ( 23027 calls)
h_psi : 53.16s CPU 54.33s WALL ( 23331 calls)
last : 6.40s CPU 6.30s WALL ( 23027 calls)
h_psi : 53.16s CPU 54.33s WALL ( 23331 calls)
add_vuspsi : 1.81s CPU 1.78s WALL ( 23331 calls)
incdrhoscf : 3.73s CPU 3.83s WALL ( 1020 calls)
addusdbec : 0.16s CPU 0.15s WALL ( 1092 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 4 calls)
dnsq_bare : 0.51s CPU 0.51s WALL ( 1 calls)
dwfc : 0.49s CPU 0.51s WALL ( 93960 calls)
swfc : 6.38s CPU 6.20s WALL ( 50760 calls)
delta_sphi : 8.85s CPU 8.91s WALL ( 7920 calls)
dnsq_orth : 1.08s CPU 1.09s WALL ( 1 calls)
d2nsq_bare_k : 37.95s CPU 38.25s WALL ( 7560 calls)
dnsq_scf : 0.18s CPU 0.26s WALL ( 67 calls)
adddvhubscf : 0.90s CPU 0.95s WALL ( 948 calls)
dynmat_hub_b : 38.19s CPU 38.48s WALL ( 1 calls)
dvqhub_barep : 5.81s CPU 5.83s WALL ( 48 calls)
dvqhub_barep : 5.81s CPU 5.83s WALL ( 48 calls)
dynmat_hub_s : 10.19s CPU 10.23s WALL ( 4 calls)
doubleprojqq : 36.51s CPU 36.95s WALL ( 144000 calls)
doubleprojqq : 36.51s CPU 36.95s WALL ( 144000 calls)
General routines
calbec : 5.26s CPU 5.37s WALL ( 123065 calls)
fft : 0.57s CPU 0.65s WALL ( 2782 calls)
ffts : 0.04s CPU 0.04s WALL ( 458 calls)
fftw : 46.92s CPU 48.05s WALL ( 582030 calls)
davcio : 0.76s CPU 0.90s WALL ( 34870 calls)
write_rec : 0.11s CPU 0.12s WALL ( 75 calls)
PHONON : 2m28.60s CPU 2m30.93s WALL
This run was terminated on: 10:59:17 28Nov2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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