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Program PHONON v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 5:43
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 1 processors
Reading data from directory:
/home/sponce/program/espresso/test-suite/..//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
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/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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 451 163 85 6423 1411 531
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:
../../pseudo/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 > 2.90MB
Generating pointlists ...
Check: negative/imaginary core charge= -0.000021 0.000000
The potential is recalculated from file :
/home/sponce/program/espresso/test-suite/..//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 = 14.2
total cpu time spent up to now is 2.7 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 24.9789 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 36.2534
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 24.9789 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 24.9789 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 36.2534
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 36.2534
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 36.2534
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 24.9789 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 12.7306 12.7306 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 12.2799 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 11.3220 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 11.3220 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 12.2799 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 11.3220 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 11.3220 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 11.3220 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 11.3220 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 12.2799 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 12.7306 12.7306 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 12.2799 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
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 ( 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-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 : 10.81s CPU 4.71s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 5.4 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.894E-04
iter # 2 total cpu time : 6.0 secs av.it.: 6.7
thresh= 2.428E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.373E-04
iter # 3 total cpu time : 6.6 secs av.it.: 6.2
thresh= 1.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.333E-08
iter # 4 total cpu time : 7.1 secs av.it.: 6.5
thresh= 2.082E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.971E-10
iter # 5 total cpu time : 7.6 secs av.it.: 5.7
thresh= 1.993E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.284E-11
iter # 6 total cpu time : 8.0 secs av.it.: 6.0
thresh= 3.583E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.544E-14
iter # 7 total cpu time : 8.5 secs av.it.: 6.4
thresh= 2.558E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 9.4 secs av.it.: 4.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.788E-05
iter # 2 total cpu time : 10.4 secs av.it.: 7.6
thresh= 4.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.770E-07
iter # 3 total cpu time : 11.4 secs av.it.: 7.4
thresh= 8.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.974E-09
iter # 4 total cpu time : 12.5 secs av.it.: 6.8
thresh= 6.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.282E-12
iter # 5 total cpu time : 13.5 secs av.it.: 6.9
thresh= 2.699E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.887E-13
iter # 6 total cpu time : 14.5 secs av.it.: 7.3
thresh= 4.344E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-14
iter # 7 total cpu time : 15.9 secs av.it.: 7.8
thresh= 1.064E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.137E-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) = 6.624012 [THz] = 220.953266 [cm-1]
freq ( 2) = 6.624012 [THz] = 220.953266 [cm-1]
freq ( 3) = 8.965576 [THz] = 299.059428 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 221.0 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 299.1 [cm-1] --> A_2u X_4' M_4'
init_run : 1.08s CPU 0.50s WALL ( 1 calls)
electrons : 5.44s CPU 2.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.06s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 5.43s CPU 2.21s WALL ( 1 calls)
v_of_rho : 0.12s CPU 0.06s WALL ( 2 calls)
newd : 0.06s CPU 0.03s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.16s CPU 0.08s WALL ( 880 calls)
cegterg : 4.98s CPU 2.02s WALL ( 80 calls)
Called by sum_band:
Called by *egterg:
h_psi : 15.23s CPU 6.00s WALL ( 7921 calls)
s_psi : 0.78s CPU 0.29s WALL ( 15386 calls)
g_psi : 0.04s CPU 0.01s WALL ( 1136 calls)
cdiaghg : 1.85s CPU 0.86s WALL ( 1216 calls)
Called by h_psi:
h_psi:pot : 15.01s CPU 5.93s WALL ( 7921 calls)
h_psi:calbec : 0.57s CPU 0.19s WALL ( 7921 calls)
vloc_psi : 13.91s CPU 5.50s WALL ( 7921 calls)
add_vuspsi : 0.34s CPU 0.16s WALL ( 7921 calls)
General routines
calbec : 0.90s CPU 0.33s WALL ( 17386 calls)
fft : 1.14s CPU 0.45s WALL ( 772 calls)
ffts : 0.04s CPU 0.02s WALL ( 223 calls)
fftw : 14.86s CPU 5.91s WALL ( 98550 calls)
interpolate : 0.15s CPU 0.06s WALL ( 94 calls)
davcio : 0.14s CPU 0.06s WALL ( 4090 calls)
Parallel routines
fft_scatter : 1.24s CPU 0.54s WALL ( 99545 calls)
PHONON : 38.35s CPU 16.03s WALL
INITIALIZATION:
phq_setup : 0.27s CPU 0.14s WALL ( 1 calls)
phq_init : 2.44s CPU 1.10s WALL ( 1 calls)
phq_init : 2.44s CPU 1.10s WALL ( 1 calls)
set_drhoc : 0.82s CPU 0.41s WALL ( 3 calls)
init_vloc : 0.02s CPU 0.01s WALL ( 2 calls)
init_us_1 : 1.82s CPU 0.86s WALL ( 2 calls)
newd : 0.06s CPU 0.03s WALL ( 2 calls)
dvanqq : 0.22s CPU 0.11s WALL ( 1 calls)
drho : 0.93s CPU 0.36s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.77s CPU 0.37s WALL ( 1 calls)
phqscf : 27.53s CPU 11.31s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 27.53s CPU 11.31s WALL ( 1 calls)
solve_linter : 27.39s CPU 11.26s WALL ( 2 calls)
drhodv : 0.12s CPU 0.05s WALL ( 2 calls)
dynmat0 : 0.77s CPU 0.37s WALL ( 1 calls)
dynmat_us : 0.13s CPU 0.05s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.64s CPU 0.32s WALL ( 1 calls)
dynmat_us : 0.13s CPU 0.05s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 27.53s CPU 11.31s WALL ( 1 calls)
solve_linter : 27.39s CPU 11.26s WALL ( 2 calls)
solve_linter : 27.39s CPU 11.26s WALL ( 2 calls)
dvqpsi_us : 0.84s CPU 0.32s WALL ( 120 calls)
ortho : 0.20s CPU 0.08s WALL ( 840 calls)
cgsolve : 15.89s CPU 6.56s WALL ( 840 calls)
incdrhoscf : 1.60s CPU 0.67s WALL ( 840 calls)
addusddens : 2.38s CPU 0.93s WALL ( 16 calls)
vpsifft : 1.29s CPU 0.53s WALL ( 720 calls)
dv_of_drho : 1.18s CPU 0.46s WALL ( 21 calls)
mix_pot : 0.07s CPU 0.03s WALL ( 14 calls)
psymdvscf : 1.38s CPU 0.56s WALL ( 14 calls)
newdq : 1.28s CPU 0.62s WALL ( 14 calls)
adddvscf : 0.87s CPU 0.36s WALL ( 720 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 0.84s CPU 0.32s WALL ( 120 calls)
dvqpsi_us_on : 0.38s CPU 0.16s WALL ( 120 calls)
cgsolve : 15.89s CPU 6.56s WALL ( 840 calls)
ch_psi : 14.16s CPU 5.62s WALL ( 6625 calls)
ch_psi : 14.16s CPU 5.62s WALL ( 6625 calls)
h_psi : 15.23s CPU 6.00s WALL ( 7921 calls)
last : 1.10s CPU 0.45s WALL ( 6625 calls)
h_psi : 15.23s CPU 6.00s WALL ( 7921 calls)
add_vuspsi : 0.34s CPU 0.16s WALL ( 7921 calls)
incdrhoscf : 1.60s CPU 0.67s WALL ( 840 calls)
addusdbec : 0.11s CPU 0.04s WALL ( 960 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 0.90s CPU 0.33s WALL ( 17386 calls)
fft : 1.14s CPU 0.45s WALL ( 772 calls)
ffts : 0.04s CPU 0.02s WALL ( 223 calls)
fftw : 14.86s CPU 5.91s WALL ( 98550 calls)
davcio : 0.14s CPU 0.06s WALL ( 4090 calls)
write_rec : 0.05s CPU 0.02s WALL ( 16 calls)
PHONON : 38.35s CPU 16.03s WALL
This run was terminated on: 15: 5:59 11Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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