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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/home/pietro/espresso-svn/tempdir/nickel.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 112 40 15 1604 351 82
Max 113 41 16 1607 354 83
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/imaginary core charge= -0.000021 0.000000
Calculation of q = 0.0000000 0.0000000 1.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 112 40 21 1604 351 132
Max 113 41 22 1607 354 135
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 = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 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:
./Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 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 10.00 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.500
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 > 0.80Mb
Estimated total allocated dynamical RAM > 3.19Mb
Generating pointlists ...
Check: negative/imaginary core charge= -0.000021 0.000000
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/nickel.save/charge-density.dat
Starting wfc are 6 atomic + 3 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 14.1
total cpu time spent up to now is 1.1 secs
End of band structure calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
5.8697 11.5739 11.8319 11.8319 12.8613 12.8613 35.2151 39.1169
41.0563
k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev):
9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9790 26.3754
30.0885
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6458
39.6758
k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev):
10.3654 11.0168 11.5578 12.5018 13.2687 17.7551 21.2364 27.2375
34.3327
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
9.6624 11.5167 11.9827 12.1971 13.5534 15.4848 20.4983 33.7468
36.0279
k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev):
9.0450 11.8255 11.8255 12.3363 13.3397 13.3397 23.0016 37.0669
39.2790
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2535
36.8262
k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev):
9.3859 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072
32.3294
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
9.3859 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072
32.3294
k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev):
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
28.3110
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
28.3110
k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev):
9.3859 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072
32.3294
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7562
32.8980
k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev):
8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6458
39.6758
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9790 26.3754
30.0885
k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev):
9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9790 26.3754
30.0885
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
9.0450 11.8255 11.8255 12.3363 13.3397 13.3397 23.0016 37.0669
39.2790
k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev):
9.6624 11.5167 11.9827 12.1971 13.5534 15.4848 20.4983 33.7468
36.0279
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
10.3654 11.0168 11.5578 12.5018 13.2687 17.7551 21.2364 27.2375
34.3327
k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev):
8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6458
39.6758
k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev):
8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6458
39.6758
k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev):
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7562
32.8980
k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev):
9.6624 11.5167 11.9827 12.1971 13.5534 15.4848 20.4983 33.7468
36.0279
k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev):
9.6624 11.5167 11.9827 12.1971 13.5534 15.4848 20.4983 33.7468
36.0279
k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev):
7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2535
36.8262
k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev):
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
28.3110
k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev):
9.3859 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072
32.3294
k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev):
7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2535
36.8262
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
28.3110
k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev):
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
28.3110
k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev):
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
28.3110
k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev):
7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2535
36.8262
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7562
32.8980
k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev):
10.3654 11.0168 11.5578 12.5018 13.2687 17.7551 21.2364 27.2375
34.3327
k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev):
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7562
32.8980
k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev):
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7562
32.8980
k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev):
9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9790 26.3754
30.0885
k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev):
5.8697 11.5739 11.8319 11.8319 12.8613 12.8613 35.2151 39.1169
41.0563
k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev):
10.3654 11.0168 11.5578 12.5018 13.2687 17.7551 21.2364 27.2375
34.3327
k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev):
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0931 29.7562
32.8980
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
5.8234 12.4452 12.7307 12.7307 13.5994 13.5994 35.2386 38.9838
41.0911
k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev):
10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
30.1022
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
8.6207 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142
39.6076
k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev):
10.9698 11.5109 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703
34.3959
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
10.1825 12.1398 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
36.0974
k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev):
9.3305 12.6014 12.6014 12.6765 14.2265 14.2265 23.2891 36.8995
39.3685
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
7.3327 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3333
36.7643
k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev):
9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
32.3841
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
32.3841
k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev):
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704
28.4085
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704
28.4085
k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev):
9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
32.3841
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
32.9693
k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev):
8.6207 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142
39.6076
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
30.1022
k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev):
10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
30.1022
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
9.3305 12.6014 12.6014 12.6765 14.2265 14.2265 23.2891 36.8995
39.3685
k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev):
10.1825 12.1398 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
36.0974
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
10.9698 11.5109 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703
34.3959
k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev):
8.6207 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142
39.6076
k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev):
8.6207 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142
39.6076
k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev):
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
32.9693
k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev):
10.1825 12.1398 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
36.0974
k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev):
10.1825 12.1398 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
36.0974
k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev):
7.3327 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3333
36.7643
k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev):
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704
28.4085
k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev):
9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
32.3841
k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev):
7.3327 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3333
36.7643
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704
28.4085
k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev):
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704
28.4085
k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev):
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5348 26.1704
28.4085
k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev):
7.3327 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3333
36.7643
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
32.9693
k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev):
10.9698 11.5109 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703
34.3959
k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev):
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
32.9693
k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev):
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
32.9693
k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev):
10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
30.1022
k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev):
5.8234 12.4452 12.7307 12.7307 13.5994 13.5994 35.2386 38.9838
41.0911
k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev):
10.9698 11.5109 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703
34.3959
k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev):
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
32.9693
the Fermi energy is 14.2874 ev
Writing output data file nickel.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 = SLA PW PBE PBE ( 1 4 3 4 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 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
G cutoff = 120.9783 ( 354 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:
./Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 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 : 2.02s CPU 2.21s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 2.4 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.698E-04
iter # 2 total cpu time : 2.6 secs av.it.: 6.8
thresh= 2.168E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-04
iter # 3 total cpu time : 2.8 secs av.it.: 6.2
thresh= 1.640E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.460E-08
iter # 4 total cpu time : 3.0 secs av.it.: 6.6
thresh= 1.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.151E-10
iter # 5 total cpu time : 3.2 secs av.it.: 5.7
thresh= 1.775E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-11
iter # 6 total cpu time : 3.4 secs av.it.: 6.1
thresh= 3.194E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.191E-14
iter # 7 total cpu time : 3.6 secs av.it.: 6.6
thresh= 2.278E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.422E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 3.9 secs av.it.: 4.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.426E-05
iter # 2 total cpu time : 4.3 secs av.it.: 7.7
thresh= 3.776E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.396E-07
iter # 3 total cpu time : 4.7 secs av.it.: 7.5
thresh= 7.346E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-09
iter # 4 total cpu time : 5.1 secs av.it.: 7.0
thresh= 5.628E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.804E-12
iter # 5 total cpu time : 5.4 secs av.it.: 7.0
thresh= 2.409E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.502E-13
iter # 6 total cpu time : 5.8 secs av.it.: 7.3
thresh= 3.876E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.996E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.000000000 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) = 6.621817 [THz] = 220.880032 [cm-1]
freq ( 2) = 6.621817 [THz] = 220.880032 [cm-1]
freq ( 3) = 8.965758 [THz] = 299.065511 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 220.9 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 299.1 [cm-1] --> A_2u X_4' M_4'
init_run : 0.19s CPU 0.21s WALL ( 1 calls)
electrons : 0.83s CPU 0.92s 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)
Called by electrons:
c_bands : 0.83s CPU 0.91s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 2 calls)
newd : 0.02s CPU 0.02s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.03s WALL ( 840 calls)
cegterg : 0.76s CPU 0.85s WALL ( 80 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.36s CPU 1.55s WALL ( 7271 calls)
s_psi : 0.34s CPU 0.30s WALL ( 14013 calls)
g_psi : 0.00s CPU 0.00s WALL ( 1129 calls)
cdiaghg : 0.32s CPU 0.39s WALL ( 1209 calls)
Called by h_psi:
h_psi:pot : 1.34s CPU 1.53s WALL ( 7271 calls)
h_psi:calbec : 0.13s CPU 0.16s WALL ( 7271 calls)
vloc_psi : 1.08s CPU 1.20s WALL ( 7271 calls)
add_vuspsi : 0.11s CPU 0.15s WALL ( 7271 calls)
General routines
calbec : 0.30s CPU 0.36s WALL ( 15933 calls)
fft : 0.06s CPU 0.06s WALL ( 712 calls)
ffts : 0.00s CPU 0.00s WALL ( 215 calls)
fftw : 1.04s CPU 1.17s WALL ( 90372 calls)
interpolate : 0.01s CPU 0.01s WALL ( 86 calls)
davcio : 0.03s CPU 0.03s WALL ( 3756 calls)
Parallel routines
fft_scatter : 0.38s CPU 0.50s WALL ( 91299 calls)
PHONON : 5.34s CPU 5.84s WALL
INITIALIZATION:
phq_setup : 0.06s CPU 0.06s WALL ( 1 calls)
phq_init : 0.45s CPU 0.47s WALL ( 1 calls)
phq_init : 0.45s CPU 0.47s WALL ( 1 calls)
set_drhoc : 0.14s CPU 0.15s WALL ( 3 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
init_us_1 : 0.32s CPU 0.39s WALL ( 2 calls)
newd : 0.02s CPU 0.02s WALL ( 2 calls)
dvanqq : 0.07s CPU 0.07s WALL ( 1 calls)
drho : 0.13s CPU 0.14s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.14s CPU 0.14s WALL ( 1 calls)
phqscf : 3.32s CPU 3.62s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 3.32s CPU 3.62s WALL ( 1 calls)
solve_linter : 3.29s CPU 3.58s WALL ( 2 calls)
drhodv : 0.03s CPU 0.03s WALL ( 2 calls)
dynmat0 : 0.14s CPU 0.14s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.11s CPU 0.11s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 3.32s CPU 3.62s WALL ( 1 calls)
solve_linter : 3.29s CPU 3.58s WALL ( 2 calls)
solve_linter : 3.29s CPU 3.58s WALL ( 2 calls)
dvqpsi_us : 0.08s CPU 0.11s WALL ( 120 calls)
ortho : 0.07s CPU 0.08s WALL ( 760 calls)
cgsolve : 1.68s CPU 1.84s WALL ( 760 calls)
incdrhoscf : 0.14s CPU 0.16s WALL ( 760 calls)
addusddens : 0.24s CPU 0.25s WALL ( 15 calls)
vpsifft : 0.10s CPU 0.11s WALL ( 640 calls)
dv_of_drho : 0.09s CPU 0.10s WALL ( 19 calls)
mix_pot : 0.01s CPU 0.02s WALL ( 13 calls)
psymdvscf : 0.55s CPU 0.56s WALL ( 13 calls)
newdq : 0.26s CPU 0.27s WALL ( 13 calls)
adddvscf : 0.01s CPU 0.04s WALL ( 640 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 0.08s CPU 0.11s WALL ( 120 calls)
dvqpsi_us_on : 0.06s CPU 0.07s WALL ( 120 calls)
cgsolve : 1.68s CPU 1.84s WALL ( 760 calls)
ch_psi : 1.60s CPU 1.75s WALL ( 5982 calls)
ch_psi : 1.60s CPU 1.75s WALL ( 5982 calls)
h_psi : 1.36s CPU 1.55s WALL ( 7271 calls)
last : 0.33s CPU 0.35s WALL ( 5982 calls)
h_psi : 1.36s CPU 1.55s WALL ( 7271 calls)
add_vuspsi : 0.11s CPU 0.15s WALL ( 7271 calls)
incdrhoscf : 0.14s CPU 0.16s WALL ( 760 calls)
addusdbec : 0.04s CPU 0.04s WALL ( 880 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 0.30s CPU 0.36s WALL ( 15933 calls)
fft : 0.06s CPU 0.06s WALL ( 712 calls)
ffts : 0.00s CPU 0.00s WALL ( 215 calls)
fftw : 1.04s CPU 1.17s WALL ( 90372 calls)
davcio : 0.03s CPU 0.03s WALL ( 3756 calls)
write_rec : 0.02s CPU 0.03s WALL ( 15 calls)
PHONON : 5.34s CPU 5.84s WALL
This run was terminated on: 0: 1:40 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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