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Program PHONON v.6.4.1 starts on 26Nov2019 at 19:20:27
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:
./nipaw.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
file Ni.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 451 163 61 6423 1411 331
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
Check: negative core charge= -0.000008
Reading collected, re-writing distributed wavefunctions
Calculation of q = 0.0000000 0.0000000 1.0000000
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 451 163 85 6423 1411 531
Title:
phonons of Ni at X
bravais-lattice index = 2
lattice parameter (alat) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 18.00
number of Kohn-Sham states= 13
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file:
../../pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 6e86b733589c3ad8389697b807d86aa7
Pseudo is Projector augmented-wave + core cor, Zval = 18.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1195 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
Ni 18.00 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.000
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000
k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000
k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000
k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000
k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000
k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000
k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500
k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500
k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000
k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000
Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 22.75 MB
Generating pointlists ...
Check: negative core charge= -0.000008
The potential is recalculated from file :
./_ph0/nipaw.save/charge-density
Starting wfcs are 10 atomic + 3 random wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 5.56E-11, avg # of iterations = 11.5
total cpu time spent up to now is 1.8 secs
End of band structure calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-93.2729 -45.0238 -44.4011 -44.4011 10.0758 17.0628 17.0628 17.5625
17.8898 17.8898 38.8018 42.9552 44.4363
k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev):
-93.1845 -45.8715 -44.4599 -43.9040 14.8911 16.7170 17.0434 17.6070
18.0338 20.6147 28.8567 30.7434 34.1072
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
-93.1724 -45.0177 -43.7311 -43.3540 12.8162 16.8216 17.6499 18.3310
18.3822 18.8888 31.2294 36.7236 43.4821
k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev):
-93.2115 -45.7063 -44.5127 -44.3964 15.3120 15.8885 16.9206 16.9650
18.0963 21.6289 25.2176 31.3598 38.0430
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
-93.1742 -45.3630 -44.0453 -43.3936 15.1723 16.6806 17.1257 18.0843
18.9677 19.6553 24.9003 37.4979 39.9310
k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev):
-93.2022 -45.3032 -44.1448 -44.1448 13.8054 16.9536 16.9536 17.7097
18.4977 18.4977 26.7333 40.7308 42.9694
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
-93.1762 -44.5356 -44.2741 -42.7340 11.5749 17.0539 17.5749 18.1924
18.3177 19.7843 35.5007 40.0948 40.2682
k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev):
-93.2352 -45.6626 -45.1984 -44.4498 13.8325 15.5114 16.5006 17.5101
17.5962 18.4892 31.9457 34.8010 36.1540
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
-93.2352 -45.6626 -45.1984 -44.4498 13.8325 15.5114 16.5006 17.5101
17.5962 18.4892 31.9457 34.8010 36.1540
k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev):
-93.2267 -45.8572 -45.4603 -44.4111 14.8882 15.7677 16.1660 17.3012
17.6052 22.6950 26.2621 29.7680 32.5577
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
-93.2267 -45.8572 -45.4603 -44.4111 14.8882 15.7677 16.1660 17.3012
17.6052 22.6950 26.2621 29.7680 32.5577
k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev):
-93.2352 -45.6626 -45.1984 -44.4498 13.8325 15.5114 16.5006 17.5101
17.5962 18.4892 31.9457 34.8010 36.1540
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
-93.1843 -45.4311 -44.3940 -43.6372 14.5997 16.0438 17.1765 17.8914
18.2238 19.9895 27.8624 33.8231 36.9162
k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev):
-93.1724 -45.0177 -43.7311 -43.3540 12.8162 16.8216 17.6499 18.3310
18.3822 18.8888 31.2294 36.7236 43.4821
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
-93.1845 -45.8715 -44.4599 -43.9040 14.8911 16.7170 17.0434 17.6070
18.0338 20.6147 28.8567 30.7434 34.1072
k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev):
-93.1845 -45.8715 -44.4599 -43.9040 14.8911 16.7170 17.0434 17.6070
18.0338 20.6147 28.8567 30.7434 34.1072
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
-93.2022 -45.3032 -44.1448 -44.1448 13.8054 16.9536 16.9536 17.7097
18.4977 18.4977 26.7333 40.7308 42.9694
k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev):
-93.1742 -45.3630 -44.0453 -43.3936 15.1723 16.6806 17.1257 18.0843
18.9677 19.6553 24.9003 37.4979 39.9310
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
-93.2115 -45.7063 -44.5127 -44.3964 15.3120 15.8885 16.9206 16.9650
18.0963 21.6289 25.2176 31.3598 38.0430
k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev):
-93.1724 -45.0177 -43.7311 -43.3540 12.8162 16.8216 17.6499 18.3310
18.3822 18.8888 31.2294 36.7236 43.4821
k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev):
-93.1724 -45.0177 -43.7311 -43.3540 12.8162 16.8216 17.6499 18.3310
18.3822 18.8888 31.2294 36.7236 43.4821
k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev):
-93.1843 -45.4311 -44.3940 -43.6372 14.5997 16.0438 17.1765 17.8914
18.2238 19.9895 27.8624 33.8231 36.9162
k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev):
-93.1742 -45.3630 -44.0453 -43.3936 15.1723 16.6806 17.1257 18.0843
18.9677 19.6553 24.9003 37.4979 39.9310
k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev):
-93.1742 -45.3630 -44.0453 -43.3936 15.1723 16.6806 17.1257 18.0843
18.9677 19.6553 24.9003 37.4979 39.9310
k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev):
-93.1762 -44.5356 -44.2741 -42.7340 11.5749 17.0539 17.5749 18.1924
18.3177 19.7843 35.5007 40.0948 40.2682
k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev):
-93.2267 -45.8572 -45.4603 -44.4111 14.8882 15.7677 16.1660 17.3012
17.6052 22.6950 26.2621 29.7680 32.5577
k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev):
-93.2352 -45.6626 -45.1984 -44.4498 13.8325 15.5114 16.5006 17.5101
17.5962 18.4892 31.9457 34.8010 36.1540
k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev):
-93.1762 -44.5356 -44.2741 -42.7340 11.5749 17.0539 17.5749 18.1924
18.3177 19.7843 35.5007 40.0948 40.2682
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
-93.2267 -45.8572 -45.4603 -44.4111 14.8882 15.7677 16.1660 17.3012
17.6052 22.6950 26.2621 29.7680 32.5577
k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev):
-93.2267 -45.8572 -45.4603 -44.4111 14.8882 15.7677 16.1660 17.3012
17.6052 22.6950 26.2621 29.7680 32.5577
k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev):
-93.2267 -45.8572 -45.4603 -44.4111 14.8882 15.7677 16.1660 17.3012
17.6052 22.6950 26.2621 29.7680 32.5577
k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev):
-93.1762 -44.5356 -44.2741 -42.7340 11.5749 17.0539 17.5749 18.1924
18.3177 19.7843 35.5007 40.0948 40.2682
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
-93.1843 -45.4311 -44.3940 -43.6372 14.5997 16.0438 17.1765 17.8914
18.2238 19.9895 27.8624 33.8231 36.9162
k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev):
-93.2115 -45.7063 -44.5127 -44.3964 15.3120 15.8885 16.9206 16.9650
18.0963 21.6289 25.2176 31.3598 38.0430
k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev):
-93.1843 -45.4311 -44.3940 -43.6372 14.5997 16.0438 17.1765 17.8914
18.2238 19.9895 27.8624 33.8231 36.9162
k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev):
-93.1843 -45.4311 -44.3940 -43.6372 14.5997 16.0438 17.1765 17.8914
18.2238 19.9895 27.8624 33.8231 36.9162
k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev):
-93.1845 -45.8715 -44.4599 -43.9040 14.8911 16.7170 17.0434 17.6070
18.0338 20.6147 28.8567 30.7434 34.1072
k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev):
-93.2729 -45.0238 -44.4011 -44.4011 10.0758 17.0628 17.0628 17.5625
17.8898 17.8898 38.8018 42.9552 44.4363
k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev):
-93.2115 -45.7063 -44.5127 -44.3964 15.3120 15.8885 16.9206 16.9650
18.0963 21.6289 25.2176 31.3598 38.0430
k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev):
-93.1843 -45.4311 -44.3940 -43.6372 14.5997 16.0438 17.1765 17.8914
18.2238 19.9895 27.8624 33.8231 36.9162
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-93.2826 -45.0333 -44.4106 -44.4106 10.0745 17.0538 17.0538 17.5538
17.8809 17.8809 38.7999 42.9548 44.4339
k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev):
-93.1942 -45.8810 -44.4694 -43.9135 14.8852 16.7094 17.0339 17.5992
18.0246 20.6110 28.8532 30.7405 34.1049
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
-93.1821 -45.0272 -43.7406 -43.3636 12.8141 16.8139 17.6412 18.3225
18.3730 18.8802 31.2261 36.7212 43.4810
k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev):
-93.2212 -45.7158 -44.5222 -44.4059 15.3062 15.8814 16.9128 16.9555
18.0876 21.6243 25.2133 31.3569 38.0403
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
-93.1839 -45.3725 -44.0549 -43.4031 15.1670 16.6750 17.1161 18.0760
18.9592 19.6496 24.8950 37.4963 39.9282
k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev):
-93.2119 -45.3127 -44.1543 -44.1543 13.8025 16.9441 16.9441 17.7044
18.4892 18.4892 26.7291 40.7310 42.9665
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
-93.1859 -44.5452 -44.2836 -42.7435 11.5735 17.0449 17.5665 18.1833
18.3091 19.7758 35.4979 40.0921 40.2672
k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev):
-93.2449 -45.6721 -45.2080 -44.4593 13.8298 15.5028 16.4914 17.5008
17.5886 18.4816 31.9429 34.7987 36.1515
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
-93.2449 -45.6721 -45.2080 -44.4593 13.8298 15.5028 16.4914 17.5008
17.5886 18.4816 31.9429 34.7987 36.1515
k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev):
-93.2364 -45.8667 -45.4698 -44.4207 14.8816 15.7599 16.1582 17.2925
17.5961 22.6911 26.2584 29.7649 32.5550
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
-93.2364 -45.8667 -45.4698 -44.4207 14.8816 15.7599 16.1582 17.2925
17.5961 22.6911 26.2584 29.7649 32.5550
k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev):
-93.2449 -45.6721 -45.2080 -44.4593 13.8298 15.5028 16.4914 17.5008
17.5886 18.4816 31.9429 34.7987 36.1515
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
-93.1940 -45.4406 -44.4036 -43.6467 14.5960 16.0362 17.1678 17.8829
18.2153 19.9824 27.8589 33.8205 36.9137
k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev):
-93.1821 -45.0272 -43.7406 -43.3636 12.8141 16.8139 17.6412 18.3225
18.3730 18.8802 31.2261 36.7212 43.4810
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
-93.1942 -45.8810 -44.4694 -43.9135 14.8852 16.7094 17.0339 17.5992
18.0246 20.6110 28.8532 30.7405 34.1049
k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev):
-93.1942 -45.8810 -44.4694 -43.9135 14.8852 16.7094 17.0339 17.5992
18.0246 20.6110 28.8532 30.7405 34.1049
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
-93.2119 -45.3127 -44.1543 -44.1543 13.8025 16.9441 16.9441 17.7044
18.4892 18.4892 26.7291 40.7310 42.9665
k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev):
-93.1839 -45.3725 -44.0549 -43.4031 15.1670 16.6750 17.1161 18.0760
18.9592 19.6496 24.8950 37.4963 39.9282
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
-93.2212 -45.7158 -44.5222 -44.4059 15.3062 15.8814 16.9128 16.9555
18.0876 21.6243 25.2133 31.3569 38.0403
k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev):
-93.1821 -45.0272 -43.7406 -43.3636 12.8141 16.8139 17.6412 18.3225
18.3730 18.8802 31.2261 36.7212 43.4810
k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev):
-93.1821 -45.0272 -43.7406 -43.3636 12.8141 16.8139 17.6412 18.3225
18.3730 18.8802 31.2261 36.7212 43.4810
k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev):
-93.1940 -45.4406 -44.4036 -43.6467 14.5960 16.0362 17.1678 17.8829
18.2153 19.9824 27.8589 33.8205 36.9137
k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev):
-93.1839 -45.3725 -44.0549 -43.4031 15.1670 16.6750 17.1161 18.0760
18.9592 19.6496 24.8950 37.4963 39.9282
k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev):
-93.1839 -45.3725 -44.0549 -43.4031 15.1670 16.6750 17.1161 18.0760
18.9592 19.6496 24.8950 37.4963 39.9282
k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev):
-93.1859 -44.5452 -44.2836 -42.7435 11.5735 17.0449 17.5665 18.1833
18.3091 19.7758 35.4979 40.0921 40.2672
k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev):
-93.2364 -45.8667 -45.4698 -44.4207 14.8816 15.7599 16.1582 17.2925
17.5961 22.6911 26.2584 29.7649 32.5550
k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev):
-93.2449 -45.6721 -45.2080 -44.4593 13.8298 15.5028 16.4914 17.5008
17.5886 18.4816 31.9429 34.7987 36.1515
k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev):
-93.1859 -44.5452 -44.2836 -42.7435 11.5735 17.0449 17.5665 18.1833
18.3091 19.7758 35.4979 40.0921 40.2672
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
-93.2364 -45.8667 -45.4698 -44.4207 14.8816 15.7599 16.1582 17.2925
17.5961 22.6911 26.2584 29.7649 32.5550
k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev):
-93.2364 -45.8667 -45.4698 -44.4207 14.8816 15.7599 16.1582 17.2925
17.5961 22.6911 26.2584 29.7649 32.5550
k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev):
-93.2364 -45.8667 -45.4698 -44.4207 14.8816 15.7599 16.1582 17.2925
17.5961 22.6911 26.2584 29.7649 32.5550
k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev):
-93.1859 -44.5452 -44.2836 -42.7435 11.5735 17.0449 17.5665 18.1833
18.3091 19.7758 35.4979 40.0921 40.2672
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
-93.1940 -45.4406 -44.4036 -43.6467 14.5960 16.0362 17.1678 17.8829
18.2153 19.9824 27.8589 33.8205 36.9137
k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev):
-93.2212 -45.7158 -44.5222 -44.4059 15.3062 15.8814 16.9128 16.9555
18.0876 21.6243 25.2133 31.3569 38.0403
k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev):
-93.1940 -45.4406 -44.4036 -43.6467 14.5960 16.0362 17.1678 17.8829
18.2153 19.9824 27.8589 33.8205 36.9137
k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev):
-93.1940 -45.4406 -44.4036 -43.6467 14.5960 16.0362 17.1678 17.8829
18.2153 19.9824 27.8589 33.8205 36.9137
k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev):
-93.1942 -45.8810 -44.4694 -43.9135 14.8852 16.7094 17.0339 17.5992
18.0246 20.6110 28.8532 30.7405 34.1049
k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev):
-93.2826 -45.0333 -44.4106 -44.4106 10.0745 17.0538 17.0538 17.5538
17.8809 17.8809 38.7999 42.9548 44.4339
k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev):
-93.2212 -45.7158 -44.5222 -44.4059 15.3062 15.8814 16.9128 16.9555
18.0876 21.6243 25.2133 31.3569 38.0403
k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev):
-93.1940 -45.4406 -44.4036 -43.6467 14.5960 16.0362 17.1678 17.8829
18.2153 19.9824 27.8589 33.8205 36.9137
the Fermi energy is 18.5316 ev
Writing output data file ./_ph0/nipaw.save/
phonons of Ni at X
bravais-lattice index = 2
lattice parameter (alat) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 27.0000 Ry
charge density cut-off = 300.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 1.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 25, 25, 25)
G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000
k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000
k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000
k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000
k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000
k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000
k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500
k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500
k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000
k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000
k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000
k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000
k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000
k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000
k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000
k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000
k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500
k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000
k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500
k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000
k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000
PseudoPot. # 1 for Ni read from file:
../../pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 6e86b733589c3ad8389697b807d86aa7
Pseudo is Projector augmented-wave + core cor, Zval = 18.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1195 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 2 irreducible representations
Representation 1 1 modes -A_2u X_4' M_4' To be done
Representation 2 2 modes -E_u X_5' M_5' To be done
Alpha used in Ewald sum = 2.8000
PHONON : 3.69s CPU 3.79s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 7.1 secs av.it.: 11.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.284E-03
iter # 2 total cpu time : 10.4 secs av.it.: 12.4
thresh= 4.779E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-03
iter # 3 total cpu time : 13.6 secs av.it.: 11.7
thresh= 3.194E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-06
iter # 4 total cpu time : 16.9 secs av.it.: 12.1
thresh= 1.551E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.654E-07
iter # 5 total cpu time : 20.3 secs av.it.: 11.8
thresh= 6.822E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-09
iter # 6 total cpu time : 23.6 secs av.it.: 12.9
thresh= 3.352E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.021E-12
iter # 7 total cpu time : 27.0 secs av.it.: 13.1
thresh= 2.832E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.407E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 33.6 secs av.it.: 11.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-04
iter # 2 total cpu time : 40.4 secs av.it.: 14.3
thresh= 1.014E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.148E-07
iter # 3 total cpu time : 47.1 secs av.it.: 14.6
thresh= 7.841E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-07
iter # 4 total cpu time : 53.6 secs av.it.: 12.3
thresh= 4.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.359E-08
iter # 5 total cpu time : 60.6 secs av.it.: 13.5
thresh= 2.713E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.782E-11
iter # 6 total cpu time : 67.4 secs av.it.: 14.7
thresh= 6.915E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.965E-14
iter # 7 total cpu time : 74.3 secs av.it.: 14.6
thresh= 3.157E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.375E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.000000000 0.000000000 1.000000000
2 0.000000000 1.000000000 0.000000000
3 1.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 1.000000000 )
**************************************************************************
freq ( 1) = 12.723606 [THz] = 424.413806 [cm-1]
freq ( 2) = 12.723606 [THz] = 424.413806 [cm-1]
freq ( 3) = 13.292890 [THz] = 443.403069 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 424.4 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 443.4 [cm-1] --> A_2u X_4' M_4'
init_run : 0.64s CPU 0.64s WALL ( 1 calls)
electrons : 1.10s CPU 1.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.32s CPU 0.32s WALL ( 1 calls)
hinit0 : 0.30s CPU 0.30s WALL ( 1 calls)
Called by electrons:
c_bands : 1.10s CPU 1.15s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 2 calls)
newd : 0.02s CPU 0.02s WALL ( 2 calls)
PAW_pot : 0.60s CPU 0.61s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 880 calls)
cegterg : 1.00s CPU 1.04s WALL ( 80 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.74s CPU 7.01s WALL ( 18311 calls)
s_psi : 0.36s CPU 0.32s WALL ( 36385 calls)
g_psi : 0.02s CPU 0.01s WALL ( 917 calls)
cdiaghg : 0.38s CPU 0.38s WALL ( 997 calls)
Called by h_psi:
h_psi:calbec : 0.16s CPU 0.19s WALL ( 18311 calls)
vloc_psi : 6.29s CPU 6.58s WALL ( 18311 calls)
add_vuspsi : 0.19s CPU 0.17s WALL ( 18311 calls)
General routines
calbec : 0.30s CPU 0.34s WALL ( 38385 calls)
fft : 0.09s CPU 0.10s WALL ( 772 calls)
ffts : 0.01s CPU 0.01s WALL ( 223 calls)
fftw : 6.29s CPU 6.62s WALL ( 264992 calls)
interpolate : 0.01s CPU 0.02s WALL ( 94 calls)
davcio : 0.06s CPU 0.06s WALL ( 4110 calls)
Parallel routines
PHONON : 1m13.80s CPU 1m14.34s WALL
INITIALIZATION:
phq_setup : 0.08s CPU 0.08s WALL ( 1 calls)
phq_init : 0.68s CPU 0.69s WALL ( 1 calls)
phq_init : 0.68s CPU 0.69s WALL ( 1 calls)
set_drhoc : 0.26s CPU 0.26s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.54s CPU 0.54s WALL ( 2 calls)
newd : 0.02s CPU 0.02s WALL ( 2 calls)
dvanqq : 0.12s CPU 0.12s WALL ( 1 calls)
drho : 0.22s CPU 0.23s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.21s CPU 0.21s WALL ( 1 calls)
phqscf : 70.10s CPU 70.54s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 70.10s CPU 70.54s WALL ( 1 calls)
solve_linter : 70.06s CPU 70.50s WALL ( 2 calls)
drhodv : 0.03s CPU 0.03s WALL ( 2 calls)
dynmat0 : 0.21s CPU 0.21s WALL ( 1 calls)
dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.19s CPU 0.19s WALL ( 1 calls)
dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 70.10s CPU 70.54s WALL ( 1 calls)
solve_linter : 70.06s CPU 70.50s WALL ( 2 calls)
solve_linter : 70.06s CPU 70.50s WALL ( 2 calls)
dvqpsi_us : 0.12s CPU 0.13s WALL ( 120 calls)
ortho : 0.04s CPU 0.05s WALL ( 840 calls)
cgsolve : 7.24s CPU 7.45s WALL ( 840 calls)
incdrhoscf : 0.38s CPU 0.50s WALL ( 840 calls)
addusddens : 0.40s CPU 0.39s WALL ( 16 calls)
vpsifft : 0.37s CPU 0.42s WALL ( 720 calls)
dv_of_drho : 0.15s CPU 0.15s WALL ( 21 calls)
mix_pot : 0.04s CPU 0.04s WALL ( 14 calls)
psymdvscf : 0.31s CPU 0.33s WALL ( 14 calls)
newdq : 0.45s CPU 0.45s WALL ( 14 calls)
adddvscf : 0.02s CPU 0.03s WALL ( 720 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 0.12s CPU 0.13s WALL ( 120 calls)
dvqpsi_us_on : 0.02s CPU 0.04s WALL ( 120 calls)
cgsolve : 7.24s CPU 7.45s WALL ( 840 calls)
ch_psi : 7.12s CPU 7.30s WALL ( 17234 calls)
ch_psi : 7.12s CPU 7.30s WALL ( 17234 calls)
h_psi : 6.74s CPU 7.01s WALL ( 18311 calls)
last : 0.62s CPU 0.60s WALL ( 17234 calls)
h_psi : 6.74s CPU 7.01s WALL ( 18311 calls)
add_vuspsi : 0.19s CPU 0.17s WALL ( 18311 calls)
incdrhoscf : 0.38s CPU 0.50s WALL ( 840 calls)
addusdbec : 0.02s CPU 0.02s WALL ( 960 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 0.30s CPU 0.34s WALL ( 38385 calls)
fft : 0.09s CPU 0.10s WALL ( 772 calls)
ffts : 0.01s CPU 0.01s WALL ( 223 calls)
fftw : 6.29s CPU 6.62s WALL ( 264992 calls)
davcio : 0.06s CPU 0.06s WALL ( 4110 calls)
write_rec : 0.01s CPU 0.02s WALL ( 16 calls)
PHONON : 1m13.80s CPU 1m14.34s WALL
This run was terminated on: 19:21:42 26Nov2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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