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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:15:31
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
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Fixed quantization axis for GGA: 0.000000 1.000000 0.000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Info: using nr1, nr2, nr3 values from input
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
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= 18
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Noncollinear calculation without spin-orbit
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:
/home/pietro/espresso-svn/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)
16 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= 63 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0092593
k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0185185
k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0185185
k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0185185
k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0185185
k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0185185
k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0092593
k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0185185
k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0185185
k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0185185
k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.0185185
k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0092593
k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0185185
k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.0185185
k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.0185185
k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0092593
k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.0185185
k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0092593
k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0092593
k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0185185
k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0185185
k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0185185
k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0092593
k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.0185185
k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.0185185
k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0092593
k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0092593
k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0185185
k( 29) = ( 0.2500000 -0.0833333 -0.2500000), wk = 0.0092593
k( 30) = ( 0.4166667 -0.2500000 -0.4166667), wk = 0.0092593
k( 31) = ( -0.4166667 0.5833333 0.4166667), wk = 0.0092593
k( 32) = ( -0.2500000 0.4166667 0.2500000), wk = 0.0092593
k( 33) = ( -0.0833333 0.2500000 0.0833333), wk = 0.0092593
k( 34) = ( 0.4166667 0.0833333 -0.0833333), wk = 0.0185185
k( 35) = ( 0.5833333 -0.0833333 -0.2500000), wk = 0.0185185
k( 36) = ( -0.0833333 -0.2500000 0.5833333), wk = 0.0185185
k( 37) = ( -0.2500000 0.7500000 0.5833333), wk = 0.0185185
k( 38) = ( 0.7500000 0.5833333 -0.2500000), wk = 0.0185185
k( 39) = ( -0.0833333 0.5833333 0.4166667), wk = 0.0185185
k( 40) = ( 0.5833333 0.4166667 -0.0833333), wk = 0.0185185
k( 41) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0185185
k( 42) = ( 0.4166667 0.2500000 0.0833333), wk = 0.0185185
k( 43) = ( 0.7500000 0.0833333 -0.0833333), wk = 0.0185185
k( 44) = ( -0.0833333 0.9166667 0.7500000), wk = 0.0185185
k( 45) = ( 0.9166667 0.7500000 -0.0833333), wk = 0.0185185
k( 46) = ( 0.0833333 0.7500000 0.5833333), wk = 0.0185185
k( 47) = ( 0.7500000 0.5833333 0.0833333), wk = 0.0185185
k( 48) = ( 0.2500000 0.5833333 0.4166667), wk = 0.0185185
k( 49) = ( 0.5833333 0.4166667 0.2500000), wk = 0.0185185
k( 50) = ( -0.9166667 0.0833333 -0.0833333), wk = 0.0185185
k( 51) = ( -0.7500000 -0.0833333 -0.2500000), wk = 0.0185185
k( 52) = ( -0.0833333 -0.2500000 -0.7500000), wk = 0.0185185
k( 53) = ( -0.5833333 0.0833333 -0.0833333), wk = 0.0185185
k( 54) = ( 0.4166667 0.0833333 -0.4166667), wk = 0.0092593
k( 55) = ( -0.4166667 0.9166667 0.4166667), wk = 0.0092593
k( 56) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0092593
k( 57) = ( 0.5833333 0.2500000 -0.2500000), wk = 0.0185185
k( 58) = ( -0.2500000 1.0833333 0.5833333), wk = 0.0185185
k( 59) = ( 1.0833333 0.5833333 -0.2500000), wk = 0.0185185
k( 60) = ( -0.0833333 0.9166667 0.4166667), wk = 0.0185185
k( 61) = ( 0.9166667 0.4166667 -0.0833333), wk = 0.0185185
k( 62) = ( -1.0833333 0.2500000 -0.2500000), wk = 0.0185185
k( 63) = ( -0.4166667 1.2500000 0.4166667), wk = 0.0092593
Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 4.92Mb
Estimated total allocated dynamical RAM > 19.68Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000020 0.000000
Initial potential from superposition of free atoms
starting charge 9.99954, renormalised to 10.00000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.914567
magnetization : 0.000000 4.457284 0.000000
magnetization/charge: 0.000000 0.500000 0.000000
polar coord.: r, theta, phi [deg] : 4.457284 90.000000 90.000000
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 6 random wfc
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 9.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
total cpu time spent up to now is 2.3 secs
total energy = -85.59336777 Ry
Harris-Foulkes estimate = -85.78416102 Ry
estimated scf accuracy < 0.60895531 Ry
total magnetization = 0.00 1.73 0.00 Bohr mag/cell
absolute magnetization = 1.73 Bohr mag/cell
iteration # 2 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.09E-03, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -85.74006051 Ry
Harris-Foulkes estimate = -86.05575031 Ry
estimated scf accuracy < 0.88259506 Ry
total magnetization = 0.00 0.66 -0.00 Bohr mag/cell
absolute magnetization = 0.74 Bohr mag/cell
iteration # 3 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.09E-03, avg # of iterations = 1.1
total cpu time spent up to now is 3.9 secs
total energy = -85.88753330 Ry
Harris-Foulkes estimate = -85.86945020 Ry
estimated scf accuracy < 0.02305037 Ry
total magnetization = -0.00 0.96 -0.00 Bohr mag/cell
absolute magnetization = 1.06 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.31E-04, avg # of iterations = 1.7
total cpu time spent up to now is 4.6 secs
total energy = -85.89534264 Ry
Harris-Foulkes estimate = -85.89513634 Ry
estimated scf accuracy < 0.00038160 Ry
total magnetization = 0.00 0.70 0.00 Bohr mag/cell
absolute magnetization = 0.84 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.82E-06, avg # of iterations = 3.0
total cpu time spent up to now is 5.5 secs
total energy = -85.89550414 Ry
Harris-Foulkes estimate = -85.89545117 Ry
estimated scf accuracy < 0.00005902 Ry
total magnetization = -0.00 0.67 -0.00 Bohr mag/cell
absolute magnetization = 0.81 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.90E-07, avg # of iterations = 2.1
total cpu time spent up to now is 6.3 secs
total energy = -85.89555516 Ry
Harris-Foulkes estimate = -85.89554556 Ry
estimated scf accuracy < 0.00000478 Ry
total magnetization = 0.00 0.66 0.00 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.78E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
total energy = -85.89555947 Ry
Harris-Foulkes estimate = -85.89555889 Ry
estimated scf accuracy < 0.00000057 Ry
total magnetization = 0.00 0.66 -0.00 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 8 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.69E-09, avg # of iterations = 2.1
total cpu time spent up to now is 8.0 secs
total energy = -85.89556000 Ry
Harris-Foulkes estimate = -85.89555988 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 0.00 0.65 0.00 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 9 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-10, avg # of iterations = 2.1
total cpu time spent up to now is 8.8 secs
total energy = -85.89556002 Ry
Harris-Foulkes estimate = -85.89556001 Ry
estimated scf accuracy < 2.0E-09 Ry
total magnetization = 0.00 0.65 0.00 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 10 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.99E-11, avg # of iterations = 1.7
total cpu time spent up to now is 9.5 secs
total energy = -85.89556002 Ry
Harris-Foulkes estimate = -85.89556002 Ry
estimated scf accuracy < 6.6E-11 Ry
total magnetization = 0.00 0.65 -0.00 Bohr mag/cell
absolute magnetization = 0.76 Bohr mag/cell
iteration # 11 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.64E-13, avg # of iterations = 2.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.739287
magnetization : -0.000000 0.700026 -0.000000
magnetization/charge: -0.000000 0.080101 -0.000000
polar coord.: r, theta, phi [deg] : 0.700026 90.000000 90.000000
==============================================================================
total cpu time spent up to now is 10.4 secs
End of self-consistent calculation
k =-0.0833 0.0833 0.0833 ( 169 PWs) bands (ev):
5.4788 5.5471 11.6763 11.8014 11.8014 12.5149 12.6532 12.6532
12.9155 12.9155 13.5971 13.5971 36.9639 37.0617 39.5613 39.6553
41.4948 41.4948
k =-0.2500 0.2500-0.0833 ( 169 PWs) bands (ev):
6.8591 6.9178 11.3910 11.9860 12.0371 12.1786 12.7168 12.7893
12.8851 13.1068 13.4024 13.8391 31.7913 31.8644 35.4393 35.4460
40.7834 40.8860
k =-0.4167 0.4167-0.2500 ( 172 PWs) bands (ev):
9.1426 9.3542 11.7897 11.8661 11.9623 12.3118 12.5280 12.6864
13.1663 13.8664 13.9967 14.6182 23.7528 23.9797 34.5844 34.5896
38.4281 38.5049
k = 0.4167-0.4167 0.5833 ( 172 PWs) bands (ev):
9.5231 10.0030 11.6751 11.8850 12.3304 12.5972 12.6838 13.1470
13.5808 14.4434 14.9988 15.3585 20.1490 20.5658 35.1815 35.2660
37.3085 37.7386
k = 0.2500-0.2500 0.4167 ( 173 PWs) bands (ev):
8.5324 8.5775 11.4073 11.8899 12.0400 12.0483 12.6147 12.8055
13.2000 13.3270 13.9711 14.1263 26.2288 26.3938 36.5574 36.6732
36.8344 36.8915
k = 0.0833-0.0833 0.2500 ( 171 PWs) bands (ev):
6.1858 6.2522 11.4644 11.9657 11.9720 12.2794 12.7232 12.8149
12.8240 13.0248 13.3969 13.7180 34.7020 34.7209 37.9536 38.0539
38.3783 38.4222
k =-0.0833 0.4167 0.0833 ( 168 PWs) bands (ev):
7.4981 7.5486 11.0808 11.8584 12.1364 12.2987 12.6527 12.8602
13.1522 13.2124 13.4194 13.9283 32.2874 32.3523 35.2680 35.3202
36.1934 36.2555
k =-0.2500 0.5833-0.0833 ( 176 PWs) bands (ev):
9.4408 9.5408 10.8133 11.5227 11.7311 12.3917 12.6341 13.2004
13.4088 13.9830 14.1434 14.8596 27.2417 27.3667 30.8847 30.9391
33.3327 33.3728
k = 0.5833-0.2500 0.7500 ( 175 PWs) bands (ev):
10.2279 10.7779 11.0844 11.5482 11.6799 12.3577 12.4369 13.1467
13.5107 14.3961 17.4350 17.7275 20.6760 20.9926 29.9220 29.9827
31.7410 31.7995
k = 0.4167-0.0833 0.5833 ( 173 PWs) bands (ev):
10.0337 10.2819 11.1334 11.4122 11.7628 12.0730 12.5149 13.0352
13.2067 13.9017 15.2312 15.8379 24.7491 24.9279 28.6791 28.7652
34.4088 34.4399
k = 0.2500 0.0833 0.4167 ( 169 PWs) bands (ev):
8.0963 8.1221 11.1444 11.8949 11.9217 12.2688 12.6427 12.7644
13.0756 13.4550 13.5100 14.2264 29.2882 29.3978 32.9700 33.0136
38.2580 38.2981
k =-0.0833 0.7500 0.0833 ( 177 PWs) bands (ev):
9.6599 9.9512 10.2897 10.9976 12.8219 13.1862 13.4695 13.5976
14.0075 14.4222 14.6477 15.0991 27.7875 27.8894 28.6275 28.6896
30.6609 30.6650
k = 0.7500-0.0833 0.9167 ( 179 PWs) bands (ev):
10.0146 10.3250 10.4322 11.0041 12.4114 13.1223 13.2780 13.6220
13.9724 14.5813 18.2230 18.4275 24.3541 24.5217 25.0528 25.1753
28.6211 28.6577
k = 0.5833 0.0833 0.7500 ( 179 PWs) bands (ev):
10.5862 10.7942 11.1980 11.2377 11.5009 12.1884 12.7683 13.3832
13.4426 14.3156 19.1002 19.3553 21.2537 21.4919 25.8787 26.0099
31.0109 31.0646
k = 0.4167 0.2500 0.5833 ( 173 PWs) bands (ev):
9.7258 10.1377 11.5229 11.8565 12.0532 12.1269 12.4778 12.8382
13.4334 14.2841 15.1588 15.6753 21.8775 22.1595 32.7434 32.7621
34.9513 34.9815
k =-0.0833-0.9167 0.0833 ( 180 PWs) bands (ev):
9.6830 10.0764 10.0861 10.7782 13.2958 13.5101 13.6665 14.1217
14.2471 14.6055 16.8201 16.9171 24.1843 24.3995 27.6328 27.6626
29.5806 29.6016
k =-0.2500-0.7500-0.0833 ( 177 PWs) bands (ev):
10.0275 10.3595 10.5051 11.1888 11.9879 12.6291 13.0489 13.5000
13.7924 14.3717 15.8237 16.2722 25.7081 25.8256 28.3294 28.4226
29.5383 29.5954
k =-0.0833-0.5833 0.0833 ( 175 PWs) bands (ev):
9.0013 9.0536 10.6507 11.3890 12.1919 12.7356 12.7905 13.2445
13.4248 13.5869 14.0141 14.1784 30.1479 30.2182 32.5468 32.5740
32.6206 32.6553
k =-0.2500 0.2500 0.2500 ( 168 PWs) bands (ev):
7.4758 7.5106 11.4446 11.9767 11.9767 12.1695 12.7689 12.7689
12.9982 12.9982 13.7505 13.7505 28.7545 28.8760 38.0373 38.2054
39.9478 39.9479
k =-0.4167 0.4167 0.0833 ( 172 PWs) bands (ev):
9.0885 9.1468 11.1933 11.7546 11.8958 12.2927 12.4324 12.7314
13.0133 13.5581 14.0973 14.8500 26.7684 26.9195 30.5667 30.6370
39.1934 39.2658
k = 0.4167-0.4167 0.9167 ( 175 PWs) bands (ev):
10.4048 10.8740 11.1609 11.4117 11.6544 12.0922 12.5251 13.1260
13.2018 14.0306 16.8025 17.2304 22.7310 22.9516 26.9719 27.0825
35.2495 35.2919
k = 0.2500-0.2500 0.7500 ( 178 PWs) bands (ev):
10.1314 10.5883 10.7764 11.3227 11.8212 12.4866 12.6351 13.3766
13.6217 14.4959 16.5009 16.8952 22.7420 22.9372 28.8998 28.9837
32.5608 32.5853
k =-0.2500 0.5833 0.2500 ( 174 PWs) bands (ev):
9.5705 9.8088 11.1668 11.7064 11.7301 12.2726 12.3997 13.0257
13.5633 14.3384 14.4010 14.9642 24.2198 24.4122 33.4886 33.4933
34.3278 34.3701
k = 0.5833-0.2500 1.0833 ( 178 PWs) bands (ev):
10.5255 10.8718 10.9412 11.3066 11.4876 11.9731 12.8213 13.3790
13.4996 14.3010 17.3173 17.6902 23.2563 23.4401 27.3573 27.4489
29.5268 29.6068
k = 0.4167-0.0833 0.9167 ( 175 PWs) bands (ev):
10.4556 10.7755 10.8959 11.4448 11.4970 12.1773 12.9339 13.5958
13.6071 14.5723 20.1144 20.3252 22.3841 22.5560 25.2914 25.4353
26.8363 26.9288
k =-0.2500-1.0833 0.2500 ( 178 PWs) bands (ev):
10.2446 10.5303 10.7414 11.1198 12.0532 12.7425 13.0123 13.4939
13.7126 14.4250 19.2474 19.4720 21.8266 22.0034 25.0004 25.1670
31.6436 31.6561
k =-0.4167 0.4167 0.4167 ( 174 PWs) bands (ev):
9.2675 9.6477 11.8154 11.8154 12.5313 12.5313 13.0718 13.1850
13.4807 13.4807 14.3300 14.3300 21.4800 21.8078 36.6241 36.8092
39.1764 39.1764
k = 0.4167-0.4167 1.2500 ( 176 PWs) bands (ev):
9.9315 10.4471 11.3983 11.9296 11.9953 12.1525 12.5946 12.8611
13.4374 14.3087 16.4689 16.7946 20.3924 20.7619 31.0999 31.1460
35.9430 35.9854
k = 0.2500-0.0833-0.2500 ( 169 PWs) bands (ev):
6.8591 6.9178 11.3910 11.9860 12.0371 12.1786 12.7168 12.7893
12.8851 13.1068 13.4024 13.8391 31.7913 31.8644 35.4393 35.4460
40.7834 40.8860
k = 0.4167-0.2500-0.4167 ( 172 PWs) bands (ev):
9.1426 9.3542 11.7897 11.8661 11.9623 12.3118 12.5280 12.6864
13.1663 13.8664 13.9967 14.6182 23.7528 23.9797 34.5844 34.5896
38.4281 38.5049
k =-0.4167 0.5833 0.4167 ( 172 PWs) bands (ev):
9.5231 10.0030 11.6751 11.8850 12.3304 12.5972 12.6838 13.1470
13.5808 14.4434 14.9988 15.3585 20.1490 20.5658 35.1815 35.2660
37.3085 37.7387
k =-0.2500 0.4167 0.2500 ( 173 PWs) bands (ev):
8.5324 8.5775 11.4073 11.8899 12.0400 12.0483 12.6147 12.8055
13.2000 13.3270 13.9711 14.1263 26.2288 26.3938 36.5574 36.6732
36.8344 36.8915
k =-0.0833 0.2500 0.0833 ( 171 PWs) bands (ev):
6.1858 6.2522 11.4644 11.9657 11.9720 12.2794 12.7232 12.8149
12.8240 13.0248 13.3969 13.7180 34.7020 34.7209 37.9536 38.0539
38.3783 38.4222
k = 0.4167 0.0833-0.0833 ( 168 PWs) bands (ev):
7.4981 7.5486 11.0808 11.8584 12.1364 12.2987 12.6527 12.8602
13.1522 13.2124 13.4194 13.9283 32.2874 32.3523 35.2680 35.3202
36.1934 36.2555
k = 0.5833-0.0833-0.2500 ( 176 PWs) bands (ev):
9.4408 9.5408 10.8133 11.5227 11.7311 12.3917 12.6341 13.2004
13.4088 13.9830 14.1434 14.8596 27.2417 27.3667 30.8847 30.9391
33.3327 33.3728
k =-0.0833-0.2500 0.5833 ( 176 PWs) bands (ev):
9.4408 9.5408 10.8133 11.5227 11.7311 12.3917 12.6341 13.2004
13.4088 13.9830 14.1434 14.8596 27.2417 27.3667 30.8847 30.9391
33.3327 33.3728
k =-0.2500 0.7500 0.5833 ( 175 PWs) bands (ev):
10.2279 10.7779 11.0844 11.5482 11.6799 12.3577 12.4369 13.1467
13.5107 14.3961 17.4350 17.7275 20.6760 20.9926 29.9220 29.9827
31.7410 31.7995
k = 0.7500 0.5833-0.2500 ( 175 PWs) bands (ev):
10.2279 10.7779 11.0844 11.5482 11.6799 12.3577 12.4369 13.1467
13.5107 14.3961 17.4350 17.7275 20.6760 20.9926 29.9220 29.9827
31.7410 31.7995
k =-0.0833 0.5833 0.4167 ( 173 PWs) bands (ev):
10.0337 10.2819 11.1334 11.4122 11.7628 12.0730 12.5149 13.0352
13.2067 13.9017 15.2312 15.8379 24.7491 24.9279 28.6791 28.7652
34.4088 34.4399
k = 0.5833 0.4167-0.0833 ( 173 PWs) bands (ev):
10.0337 10.2819 11.1334 11.4122 11.7628 12.0730 12.5149 13.0352
13.2067 13.9017 15.2312 15.8379 24.7491 24.9279 28.6791 28.7652
34.4088 34.4399
k = 0.0833 0.4167 0.2500 ( 169 PWs) bands (ev):
8.0963 8.1221 11.1444 11.8949 11.9217 12.2688 12.6427 12.7644
13.0756 13.4550 13.5100 14.2264 29.2882 29.3978 32.9700 33.0136
38.2580 38.2981
k = 0.4167 0.2500 0.0833 ( 169 PWs) bands (ev):
8.0963 8.1221 11.1444 11.8949 11.9217 12.2688 12.6427 12.7644
13.0756 13.4550 13.5100 14.2264 29.2882 29.3978 32.9700 33.0136
38.2580 38.2981
k = 0.7500 0.0833-0.0833 ( 177 PWs) bands (ev):
9.6599 9.9512 10.2897 10.9976 12.8219 13.1862 13.4695 13.5976
14.0075 14.4222 14.6477 15.0991 27.7875 27.8894 28.6275 28.6896
30.6609 30.6650
k =-0.0833 0.9167 0.7500 ( 179 PWs) bands (ev):
10.0146 10.3250 10.4322 11.0041 12.4114 13.1223 13.2780 13.6220
13.9724 14.5813 18.2230 18.4275 24.3541 24.5217 25.0528 25.1753
28.6211 28.6577
k = 0.9167 0.7500-0.0833 ( 179 PWs) bands (ev):
10.0146 10.3250 10.4322 11.0041 12.4114 13.1223 13.2780 13.6220
13.9724 14.5813 18.2230 18.4275 24.3541 24.5217 25.0528 25.1753
28.6211 28.6577
k = 0.0833 0.7500 0.5833 ( 179 PWs) bands (ev):
10.5862 10.7942 11.1980 11.2377 11.5009 12.1884 12.7683 13.3832
13.4426 14.3156 19.1002 19.3553 21.2537 21.4919 25.8787 26.0099
31.0109 31.0646
k = 0.7500 0.5833 0.0833 ( 179 PWs) bands (ev):
10.5862 10.7942 11.1980 11.2377 11.5009 12.1884 12.7683 13.3832
13.4426 14.3156 19.1002 19.3553 21.2537 21.4919 25.8787 26.0099
31.0109 31.0646
k = 0.2500 0.5833 0.4167 ( 173 PWs) bands (ev):
9.7258 10.1377 11.5229 11.8565 12.0532 12.1269 12.4778 12.8382
13.4334 14.2841 15.1588 15.6753 21.8775 22.1595 32.7434 32.7621
34.9513 34.9815
k = 0.5833 0.4167 0.2500 ( 173 PWs) bands (ev):
9.7258 10.1377 11.5229 11.8565 12.0532 12.1269 12.4778 12.8382
13.4334 14.2841 15.1588 15.6753 21.8775 22.1595 32.7434 32.7621
34.9513 34.9815
k =-0.9167 0.0833-0.0833 ( 180 PWs) bands (ev):
9.6830 10.0764 10.0861 10.7782 13.2958 13.5101 13.6665 14.1217
14.2471 14.6055 16.8201 16.9171 24.1843 24.3995 27.6328 27.6626
29.5806 29.6016
k =-0.7500-0.0833-0.2500 ( 177 PWs) bands (ev):
10.0275 10.3595 10.5051 11.1888 11.9879 12.6291 13.0489 13.5000
13.7924 14.3717 15.8237 16.2722 25.7081 25.8256 28.3294 28.4226
29.5383 29.5954
k =-0.0833-0.2500-0.7500 ( 177 PWs) bands (ev):
10.0275 10.3595 10.5051 11.1888 11.9879 12.6291 13.0489 13.5000
13.7924 14.3717 15.8237 16.2722 25.7081 25.8256 28.3294 28.4226
29.5383 29.5954
k =-0.5833 0.0833-0.0833 ( 175 PWs) bands (ev):
9.0013 9.0536 10.6507 11.3890 12.1919 12.7356 12.7905 13.2445
13.4248 13.5869 14.0141 14.1784 30.1479 30.2182 32.5468 32.5740
32.6206 32.6553
k = 0.4167 0.0833-0.4167 ( 172 PWs) bands (ev):
9.0885 9.1468 11.1933 11.7546 11.8958 12.2927 12.4324 12.7314
13.0133 13.5581 14.0973 14.8500 26.7684 26.9195 30.5667 30.6370
39.1935 39.2658
k =-0.4167 0.9167 0.4167 ( 175 PWs) bands (ev):
10.4048 10.8740 11.1609 11.4117 11.6544 12.0922 12.5251 13.1260
13.2018 14.0306 16.8025 17.2304 22.7310 22.9516 26.9719 27.0825
35.2495 35.2919
k =-0.2500 0.7500 0.2500 ( 178 PWs) bands (ev):
10.1314 10.5883 10.7764 11.3227 11.8212 12.4866 12.6351 13.3766
13.6217 14.4959 16.5009 16.8952 22.7420 22.9372 28.8998 28.9837
32.5608 32.5853
k = 0.5833 0.2500-0.2500 ( 174 PWs) bands (ev):
9.5705 9.8088 11.1668 11.7064 11.7301 12.2726 12.3997 13.0257
13.5633 14.3384 14.4010 14.9642 24.2198 24.4122 33.4886 33.4933
34.3278 34.3701
k =-0.2500 1.0833 0.5833 ( 178 PWs) bands (ev):
10.5255 10.8718 10.9412 11.3066 11.4876 11.9731 12.8213 13.3790
13.4996 14.3010 17.3173 17.6902 23.2563 23.4401 27.3573 27.4489
29.5268 29.6068
k = 1.0833 0.5833-0.2500 ( 178 PWs) bands (ev):
10.5255 10.8718 10.9412 11.3066 11.4876 11.9731 12.8213 13.3790
13.4996 14.3010 17.3173 17.6902 23.2563 23.4401 27.3573 27.4489
29.5268 29.6068
k =-0.0833 0.9167 0.4167 ( 175 PWs) bands (ev):
10.4556 10.7755 10.8959 11.4448 11.4970 12.1773 12.9339 13.5958
13.6071 14.5723 20.1144 20.3252 22.3841 22.5560 25.2914 25.4353
26.8363 26.9288
k = 0.9167 0.4167-0.0833 ( 175 PWs) bands (ev):
10.4556 10.7755 10.8959 11.4448 11.4970 12.1773 12.9339 13.5958
13.6071 14.5723 20.1144 20.3252 22.3841 22.5560 25.2914 25.4353
26.8363 26.9288
k =-1.0833 0.2500-0.2500 ( 178 PWs) bands (ev):
10.2446 10.5303 10.7414 11.1198 12.0532 12.7425 13.0123 13.4939
13.7126 14.4250 19.2474 19.4720 21.8266 22.0034 25.0004 25.1670
31.6436 31.6561
k =-0.4167 1.2500 0.4167 ( 176 PWs) bands (ev):
9.9315 10.4471 11.3983 11.9296 11.9953 12.1525 12.5946 12.8611
13.4374 14.3087 16.4689 16.7946 20.3924 20.7619 31.0999 31.1460
35.9430 35.9854
the Fermi energy is 14.2612 ev
! total energy = -85.89556002 Ry
Harris-Foulkes estimate = -85.89556002 Ry
estimated scf accuracy < 8.8E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2.06823172 Ry
hartree contribution = 15.23896965 Ry
xc contribution = -30.12073414 Ry
ewald contribution = -68.94529435 Ry
smearing contrib. (-TS) = -0.00026947 Ry
total magnetization = -0.00 0.65 0.00 Bohr mag/cell
absolute magnetization = 0.76 Bohr mag/cell
convergence has been achieved in 11 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file nickel.save
init_run : 0.42s CPU 0.60s WALL ( 1 calls)
electrons : 7.53s CPU 9.72s WALL ( 1 calls)
forces : 0.14s CPU 0.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.16s CPU 0.24s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 6.24s CPU 7.97s WALL ( 11 calls)
sum_band : 0.96s CPU 1.33s WALL ( 11 calls)
v_of_rho : 0.20s CPU 0.25s WALL ( 12 calls)
newd : 0.14s CPU 0.13s WALL ( 12 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.06s WALL ( 1512 calls)
cegterg : 6.08s CPU 7.76s WALL ( 693 calls)
Called by sum_band:
sum_band:bec : 0.06s CPU 0.07s WALL ( 693 calls)
addusdens : 0.25s CPU 0.32s WALL ( 11 calls)
Called by *egterg:
h_psi : 2.80s CPU 3.47s WALL ( 2285 calls)
s_psi : 0.20s CPU 0.24s WALL ( 2285 calls)
g_psi : 0.01s CPU 0.01s WALL ( 1529 calls)
cdiaghg : 1.91s CPU 2.45s WALL ( 2222 calls)
Called by h_psi:
h_psi:pot : 2.79s CPU 3.46s WALL ( 2285 calls)
h_psi:calbec : 0.24s CPU 0.28s WALL ( 2285 calls)
vloc_psi : 2.32s CPU 2.90s WALL ( 2285 calls)
add_vuspsi : 0.22s CPU 0.27s WALL ( 2285 calls)
General routines
calbec : 0.38s CPU 0.49s WALL ( 3230 calls)
fft : 0.13s CPU 0.23s WALL ( 589 calls)
ffts : 0.01s CPU 0.00s WALL ( 92 calls)
fftw : 2.09s CPU 2.70s WALL ( 145044 calls)
interpolate : 0.02s CPU 0.02s WALL ( 92 calls)
davcio : 0.00s CPU 0.00s WALL ( 63 calls)
Parallel routines
fft_scatter : 1.20s CPU 1.74s WALL ( 145725 calls)
PWSCF : 8.32s CPU 10.80s WALL
This run was terminated on: 13:15:42 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
