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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:17:36
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
Fixed quantization axis for GGA: 1.000000 0.000000 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 PBX PBC ( 1 4 3 4 0 0)
Noncollinear calculation with 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.rel-pbe-nd-rrkjus.UPF
MD5 check sum: 7e778555a9140027a2981034861e5d4c
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1195 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 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 = 0.0185185
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 = 0.0185185
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 = 0.0185185
k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.0185185
k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0185185
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 = 0.0185185
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 = 0.0185185
k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0092593
k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0185185
k( 29) = ( -0.0833333 -0.2500000 0.2500000), wk = 0.0092593
k( 30) = ( -0.2500000 -0.4166667 0.4166667), wk = 0.0092593
k( 31) = ( 0.5833333 0.4166667 -0.4166667), wk = 0.0092593
k( 32) = ( 0.4166667 0.2500000 -0.2500000), wk = 0.0092593
k( 33) = ( 0.2500000 0.0833333 -0.0833333), wk = 0.0092593
k( 34) = ( 0.4166667 0.0833333 -0.0833333), wk = 0.0092593
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 = 0.0092593
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 = 0.0092593
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 = 0.0092593
k( 54) = ( 0.0833333 -0.4166667 0.4166667), wk = 0.0092593
k( 55) = ( 0.9166667 0.4166667 -0.4166667), wk = 0.0092593
k( 56) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0092593
k( 57) = ( 0.5833333 0.2500000 -0.2500000), wk = 0.0092593
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 = 0.0092593
k( 63) = ( 1.2500000 0.4166667 -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 > 4.94Mb
Estimated total allocated dynamical RAM > 19.76Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000003 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 : 8.914207
magnetization : 4.457103 0.000000 0.000000
magnetization/charge: 0.500000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 4.457103 90.000000 0.000000
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 6 random wfc
total cpu time spent up to now is 1.4 secs
per-process dynamical memory: 14.6 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 3.9 secs
total energy = -90.39206033 Ry
Harris-Foulkes estimate = -90.58687597 Ry
estimated scf accuracy < 0.61185747 Ry
total magnetization = 1.73 -0.00 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 = 6.12E-03, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
total energy = -90.53828615 Ry
Harris-Foulkes estimate = -90.86087889 Ry
estimated scf accuracy < 0.89728741 Ry
total magnetization = 0.65 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.73 Bohr mag/cell
iteration # 3 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.12E-03, avg # of iterations = 1.1
total cpu time spent up to now is 7.7 secs
total energy = -90.68874205 Ry
Harris-Foulkes estimate = -90.67044844 Ry
estimated scf accuracy < 0.02386234 Ry
total magnetization = 0.94 0.00 0.00 Bohr mag/cell
absolute magnetization = 1.04 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.39E-04, avg # of iterations = 1.8
total cpu time spent up to now is 9.6 secs
total energy = -90.69630994 Ry
Harris-Foulkes estimate = -90.69610625 Ry
estimated scf accuracy < 0.00030150 Ry
total magnetization = 0.68 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.82 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.01E-06, avg # of iterations = 3.7
total cpu time spent up to now is 11.7 secs
total energy = -90.69646027 Ry
Harris-Foulkes estimate = -90.69640607 Ry
estimated scf accuracy < 0.00005257 Ry
total magnetization = 0.65 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.26E-07, avg # of iterations = 2.0
total cpu time spent up to now is 13.4 secs
total energy = -90.69650611 Ry
Harris-Foulkes estimate = -90.69649643 Ry
estimated scf accuracy < 0.00000310 Ry
total magnetization = 0.64 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.10E-08, avg # of iterations = 2.2
total cpu time spent up to now is 15.1 secs
total energy = -90.69650959 Ry
Harris-Foulkes estimate = -90.69650905 Ry
estimated scf accuracy < 0.00000042 Ry
total magnetization = 0.64 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
iteration # 8 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.7 secs
total energy = -90.69650996 Ry
Harris-Foulkes estimate = -90.69650986 Ry
estimated scf accuracy < 6.2E-09 Ry
total magnetization = 0.64 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
iteration # 9 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.23E-11, avg # of iterations = 2.1
total cpu time spent up to now is 18.3 secs
total energy = -90.69650996 Ry
Harris-Foulkes estimate = -90.69650996 Ry
estimated scf accuracy < 8.5E-10 Ry
total magnetization = 0.64 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
iteration # 10 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.53E-12, avg # of iterations = 2.0
total cpu time spent up to now is 19.9 secs
total energy = -90.69650996 Ry
Harris-Foulkes estimate = -90.69650996 Ry
estimated scf accuracy < 1.1E-11 Ry
total magnetization = 0.64 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
iteration # 11 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-13, avg # of iterations = 2.0
total cpu time spent up to now is 21.5 secs
total energy = -90.69650997 Ry
Harris-Foulkes estimate = -90.69650996 Ry
estimated scf accuracy < 1.6E-12 Ry
total magnetization = 0.64 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
iteration # 12 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.4
total cpu time spent up to now is 23.2 secs
total energy = -90.69650996 Ry
Harris-Foulkes estimate = -90.69650997 Ry
estimated scf accuracy < 2.8E-12 Ry
total magnetization = 0.64 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
iteration # 13 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.3
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.738620
magnetization : 0.684030 -0.000000 0.000000
magnetization/charge: 0.078277 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.684030 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 25.0 secs
End of self-consistent calculation
k =-0.0833 0.0833 0.0833 ( 169 PWs) bands (ev):
5.4866 5.5511 11.6920 11.7989 11.8587 12.4795 12.6045 12.6714
12.9584 12.9763 13.6024 13.6131 36.9658 37.0591 39.5645 39.6537
41.4267 41.4290
k =-0.2500 0.2500-0.0833 ( 169 PWs) bands (ev):
6.8667 6.9220 11.4150 11.9739 12.0784 12.1767 12.6749 12.8352
12.9011 13.1417 13.4171 13.8467 31.7948 31.8631 35.4402 35.4457
40.7880 40.8848
k =-0.4167 0.4167-0.2500 ( 172 PWs) bands (ev):
9.1552 9.3574 11.7946 11.8811 11.9926 12.3045 12.5201 12.6990
13.2057 13.8857 14.0118 14.6198 23.7663 23.9812 34.5843 34.5898
38.4326 38.5045
k = 0.4167-0.4167 0.5833 ( 172 PWs) bands (ev):
9.5424 10.0000 11.6829 11.9108 12.3266 12.5876 12.7261 13.1482
13.6192 14.4392 15.0157 15.3615 20.1707 20.5660 35.1809 35.2618
37.2972 37.3417
k = 0.2500-0.2500 0.4167 ( 173 PWs) bands (ev):
8.5399 8.5835 11.4284 11.8911 12.0285 12.0839 12.6026 12.8169
13.2278 13.3735 13.9671 14.1362 26.2392 26.3951 36.5556 36.6668
36.8361 36.8914
k = 0.0833-0.0833 0.2500 ( 171 PWs) bands (ev):
6.1935 6.2563 11.4875 11.9635 12.0149 12.2615 12.7045 12.8021
12.8681 13.0713 13.4115 13.7275 34.7013 34.7182 37.9535 38.0493
38.3793 38.4215
k =-0.0833 0.4167 0.0833 ( 168 PWs) bands (ev):
7.5056 7.5528 11.1060 11.8402 12.1408 12.3324 12.6714 12.8689
13.1476 13.2532 13.4302 13.9372 32.2894 32.3502 35.2710 35.3211
36.1890 36.2498
k =-0.2500 0.5833-0.0833 ( 176 PWs) bands (ev):
9.4490 9.5461 10.8377 11.5103 11.7501 12.3737 12.6790 13.2276
13.4143 13.9745 14.1847 14.8620 27.2497 27.3680 30.8889 30.9405
33.3375 33.3770
k = 0.5833-0.2500 0.7500 ( 175 PWs) bands (ev):
10.2485 10.7715 11.0995 11.5418 11.7105 12.3133 12.5056 13.1487
13.5502 14.3918 17.4509 17.7313 20.6938 20.9944 29.9245 29.9829
31.7499 31.8070
k = 0.4167-0.0833 0.5833 ( 173 PWs) bands (ev):
10.0469 10.2841 11.1556 11.4289 11.7557 12.0587 12.5529 13.0646
13.2180 13.8984 15.2600 15.8390 24.7605 24.9301 28.6859 28.7680
34.4121 34.4429
k = 0.2500 0.0833 0.4167 ( 169 PWs) bands (ev):
8.1035 8.1272 11.1691 11.8740 11.9358 12.2998 12.6221 12.8114
13.0821 13.4622 13.5446 14.2307 29.2945 29.3978 32.9734 33.0142
38.2562 38.2939
k =-0.0833 0.7500 0.0833 ( 177 PWs) bands (ev):
9.6710 9.9536 10.3145 10.9877 12.8446 13.2094 13.4718 13.6302
14.0109 14.4148 14.6761 15.1039 27.7875 27.8853 28.6375 28.6972
30.6728 30.6783
k = 0.7500-0.0833 0.9167 ( 179 PWs) bands (ev):
10.0281 10.3487 10.4324 10.9949 12.4398 13.1030 13.3139 13.6687
13.9756 14.5763 18.2359 18.4318 24.3620 24.5229 25.0650 25.1825
28.6300 28.6662
k = 0.5833 0.0833 0.7500 ( 179 PWs) bands (ev):
10.6075 10.8067 11.1909 11.2339 11.5318 12.1775 12.8017 13.4063
13.4644 14.3101 19.1152 19.3591 21.2686 21.4950 25.8875 26.0136
31.0178 31.0703
k = 0.4167 0.2500 0.5833 ( 173 PWs) bands (ev):
9.7436 10.1363 11.5360 11.8711 12.0516 12.1458 12.4881 12.8425
13.4714 14.2801 15.1838 15.6773 21.8936 22.1612 32.7438 32.7614
34.9561 34.9866
k =-0.0833-0.9167 0.0833 ( 180 PWs) bands (ev):
9.6958 10.0770 10.1107 10.7692 13.3231 13.5351 13.7037 14.1127
14.2596 14.6039 16.8290 16.9234 24.1951 24.4024 27.6379 27.6674
29.5946 29.6126
k =-0.2500-0.7500-0.0833 ( 177 PWs) bands (ev):
10.0399 10.3608 10.5290 11.1790 12.0122 12.6182 13.0857 13.5359
13.7956 14.3673 15.8461 16.2749 25.7162 25.8279 28.3335 28.4231
29.5504 29.6059
k =-0.0833-0.5833 0.0833 ( 175 PWs) bands (ev):
9.0077 9.0597 10.6760 11.3769 12.2056 12.7165 12.8353 13.2720
13.4509 13.5993 14.0087 14.1921 30.1503 30.2168 32.5097 32.5319
32.6737 32.6997
k =-0.2500 0.2500 0.2500 ( 168 PWs) bands (ev):
7.4831 7.5155 11.4674 11.9444 12.0485 12.1524 12.7055 12.8201
13.0090 13.0696 13.7286 13.7852 28.7620 28.8763 38.0420 38.2032
39.8904 39.9226
k =-0.4167 0.4167 0.0833 ( 172 PWs) bands (ev):
9.0963 9.1526 11.2164 11.7664 11.8860 12.2861 12.4557 12.7725
13.0180 13.5573 14.1350 14.8511 26.7777 26.9207 30.5723 30.6388
39.1949 39.2632
k = 0.4167-0.4167 0.9167 ( 175 PWs) bands (ev):
10.4240 10.8701 11.1717 11.4376 11.6530 12.0820 12.5574 13.1476
13.2239 14.0273 16.8240 17.2325 22.7446 22.9543 26.9799 27.0859
35.2538 35.2966
k = 0.2500-0.2500 0.7500 ( 178 PWs) bands (ev):
10.1492 10.5860 10.7947 11.3159 11.8470 12.4608 12.6870 13.3753
13.6620 14.4920 16.5210 16.8980 22.7548 22.9402 28.9047 28.9856
32.5688 32.5942
k =-0.2500 0.5833 0.2500 ( 174 PWs) bands (ev):
9.5836 9.8115 11.1854 11.7043 11.7433 12.2661 12.4320 13.0280
13.5986 14.3405 14.4254 14.9675 24.2320 24.4143 33.4827 33.4869
34.3382 34.3798
k = 0.5833-0.2500 1.0833 ( 178 PWs) bands (ev):
10.5403 10.8864 10.9454 11.3296 11.4837 11.9633 12.8553 13.4140
13.5084 14.2949 17.3367 17.6931 23.2685 23.4433 27.3639 27.4516
29.5355 29.6132
k = 0.4167-0.0833 0.9167 ( 175 PWs) bands (ev):
10.4687 10.7964 10.8968 11.4342 11.5261 12.1680 12.9671 13.5991
13.6509 14.5648 20.1273 20.3288 22.3967 22.5604 25.3004 25.4387
26.8468 26.9363
k =-0.2500-1.0833 0.2500 ( 178 PWs) bands (ev):
10.2622 10.5491 10.7399 11.1117 12.0815 12.7307 13.0454 13.5291
13.7222 14.4207 19.2610 19.4757 21.8392 22.0076 25.0108 25.1711
31.6511 31.6654
k =-0.4167 0.4167 0.4167 ( 174 PWs) bands (ev):
9.2844 9.6472 11.7846 11.8821 12.4852 12.5788 13.0768 13.1802
13.4967 13.5461 14.3068 14.3544 21.4979 21.8087 36.6291 36.8064
39.0805 39.1154
k = 0.4167-0.4167 1.2500 ( 176 PWs) bands (ev):
9.9516 10.4427 11.4122 11.9151 12.0211 12.1802 12.5988 12.8669
13.4761 14.3054 16.4856 16.7979 20.4123 20.7630 31.1030 31.1473
35.9465 35.9894
k =-0.0833-0.2500 0.2500 ( 169 PWs) bands (ev):
6.8667 6.9220 11.4148 11.9903 12.0717 12.1573 12.7339 12.7826
12.8958 13.1545 13.4126 13.8475 31.7948 31.8631 35.4401 35.4458
40.7878 40.8851
k =-0.2500-0.4167 0.4167 ( 172 PWs) bands (ev):
9.1552 9.3574 11.7948 11.8799 11.9947 12.3058 12.5152 12.7011
13.2052 13.8979 13.9995 14.6208 23.7664 23.9812 34.5843 34.5898
38.4326 38.5045
k = 0.5833 0.4167-0.4167 ( 172 PWs) bands (ev):
9.5424 10.0000 11.6853 11.9055 12.3311 12.5969 12.7123 13.1517
13.6185 14.4389 15.0165 15.3612 20.1707 20.5660 35.1809 35.2618
37.2968 37.3420
k = 0.4167 0.2500-0.2500 ( 173 PWs) bands (ev):
8.5398 8.5835 11.4274 11.8962 12.0357 12.0705 12.6070 12.8147
13.2361 13.3618 13.9757 14.1309 26.2391 26.3951 36.5555 36.6670
36.8359 36.8915
k = 0.2500 0.0833-0.0833 ( 171 PWs) bands (ev):
6.1935 6.2562 11.4877 11.9453 12.0309 12.2774 12.6514 12.8466
12.8663 13.0707 13.4079 13.7281 34.7012 34.7183 37.9535 38.0492
38.3794 38.4214
k = 0.4167 0.0833-0.0833 ( 168 PWs) bands (ev):
7.5056 7.5528 11.1052 11.8410 12.1472 12.3270 12.6584 12.8924
13.1350 13.2447 13.4410 13.9359 32.2893 32.3503 35.2708 35.3213
36.1889 36.2499
k = 0.5833-0.0833-0.2500 ( 176 PWs) bands (ev):
9.4490 9.5461 10.8369 11.5117 11.7516 12.3675 12.6833 13.2316
13.4099 13.9696 14.1905 14.8613 27.2496 27.3681 30.8889 30.9405
33.3375 33.3770
k =-0.0833-0.2500 0.5833 ( 176 PWs) bands (ev):
9.4490 9.5461 10.8376 11.5106 11.7511 12.3696 12.6820 13.2292
13.4128 13.9726 14.1865 14.8619 27.2497 27.3680 30.8889 30.9405
33.3375 33.3770
k =-0.2500 0.7500 0.5833 ( 175 PWs) bands (ev):
10.2483 10.7713 11.1014 11.5392 11.7096 12.3283 12.4906 13.1503
13.5502 14.3917 17.4512 17.7312 20.6938 20.9944 29.9246 29.9829
31.7498 31.8070
k = 0.7500 0.5833-0.2500 ( 175 PWs) bands (ev):
10.2484 10.7716 11.0996 11.5440 11.7066 12.3227 12.4963 13.1506
13.5495 14.3918 17.4510 17.7313 20.6939 20.9944 29.9245 29.9829
31.7499 31.8070
k =-0.0833 0.5833 0.4167 ( 173 PWs) bands (ev):
10.0469 10.2841 11.1552 11.4302 11.7556 12.0584 12.5512 13.0657
13.2185 13.8980 15.2599 15.8390 24.7606 24.9300 28.6859 28.7680
34.4120 34.4429
k = 0.5833 0.4167-0.0833 ( 173 PWs) bands (ev):
10.0470 10.2840 11.1539 11.4325 11.7542 12.0587 12.5504 13.0741
13.2101 13.8987 15.2604 15.8388 24.7605 24.9301 28.6859 28.7680
34.4121 34.4430
k = 0.0833 0.4167 0.2500 ( 169 PWs) bands (ev):
8.1035 8.1273 11.1690 11.8773 11.9364 12.2874 12.6398 12.8019
13.0816 13.4708 13.5364 14.2311 29.2946 29.3978 32.9734 33.0143
38.2563 38.2938
k = 0.4167 0.2500 0.0833 ( 169 PWs) bands (ev):
8.1035 8.1272 11.1683 11.8791 11.9367 12.2860 12.6322 12.8178
13.0736 13.4503 13.5578 14.2300 29.2945 29.3978 32.9734 33.0143
38.2562 38.2939
k = 0.7500 0.0833-0.0833 ( 177 PWs) bands (ev):
9.6713 9.9535 10.3139 10.9883 12.8438 13.2108 13.4758 13.6216
14.0161 14.4110 14.6790 15.1034 27.7878 27.8852 28.6376 28.6971
30.6726 30.6784
k =-0.0833 0.9167 0.7500 ( 179 PWs) bands (ev):
10.0287 10.3482 10.4320 10.9954 12.4394 13.1037 13.3173 13.6576
13.9834 14.5754 18.2362 18.4316 24.3623 24.5228 25.0652 25.1824
28.6299 28.6663
k = 0.9167 0.7500-0.0833 ( 179 PWs) bands (ev):
10.0282 10.3486 10.4325 10.9948 12.4386 13.1104 13.3097 13.6599
13.9832 14.5753 18.2359 18.4317 24.3621 24.5228 25.0652 25.1824
28.6299 28.6663
k = 0.0833 0.7500 0.5833 ( 179 PWs) bands (ev):
10.6067 10.8088 11.1900 11.2323 11.5331 12.1785 12.8002 13.3976
13.4734 14.3100 19.1152 19.3590 21.2688 21.4950 25.8876 26.0137
31.0178 31.0703
k = 0.7500 0.5833 0.0833 ( 179 PWs) bands (ev):
10.6075 10.8071 11.1916 11.2331 11.5307 12.1797 12.7993 13.4079
13.4637 14.3102 19.1153 19.3590 21.2686 21.4950 25.8875 26.0136
31.0178 31.0703
k = 0.2500 0.5833 0.4167 ( 173 PWs) bands (ev):
9.7435 10.1363 11.5365 11.8728 12.0374 12.1635 12.4796 12.8454
13.4711 14.2802 15.1837 15.6774 21.8937 22.1612 32.7438 32.7615
34.9561 34.9866
k = 0.5833 0.4167 0.2500 ( 173 PWs) bands (ev):
9.7435 10.1363 11.5382 11.8639 12.0431 12.1693 12.4738 12.8472
13.4707 14.2800 15.1844 15.6771 21.8936 22.1612 32.7437 32.7615
34.9561 34.9867
k =-0.9167 0.0833-0.0833 ( 180 PWs) bands (ev):
9.6963 10.0767 10.1101 10.7697 13.3214 13.5381 13.7014 14.1136
14.2590 14.6040 16.8293 16.9233 24.1954 24.4024 27.6378 27.6675
29.5947 29.6125
k =-0.7500-0.0833-0.2500 ( 177 PWs) bands (ev):
10.0403 10.3603 10.5287 11.1795 12.0125 12.6176 13.0867 13.5313
13.7997 14.3666 15.8468 16.2746 25.7161 25.8279 28.3337 28.4231
29.5504 29.6059
k =-0.0833-0.2500-0.7500 ( 177 PWs) bands (ev):
10.0400 10.3606 10.5292 11.1788 12.0123 12.6180 13.0864 13.5333
13.7982 14.3667 15.8464 16.2747 25.7163 25.8278 28.3335 28.4231
29.5503 29.6060
k =-0.5833 0.0833-0.0833 ( 175 PWs) bands (ev):
9.0077 9.0597 10.6753 11.3777 12.2087 12.6975 12.8521 13.2825
13.4372 13.5964 14.0203 14.1858 30.1502 30.2169 32.5143 32.5265
32.6769 32.6974
k = 0.0833-0.4167 0.4167 ( 172 PWs) bands (ev):
9.0963 9.1526 11.2168 11.7651 11.8875 12.2916 12.4474 12.7696
13.0244 13.5568 14.1338 14.8514 26.7778 26.9206 30.5723 30.6388
39.1952 39.2628
k = 0.9167 0.4167-0.4167 ( 175 PWs) bands (ev):
10.4236 10.8701 11.1753 11.4308 11.6572 12.0824 12.5569 13.1355
13.2361 14.0267 16.8238 17.2325 22.7448 22.9542 26.9799 27.0859
35.2537 35.2966
k = 0.7500 0.2500-0.2500 ( 178 PWs) bands (ev):
10.1492 10.5853 10.7957 11.3153 11.8472 12.4640 12.6837 13.3731
13.6643 14.4918 16.5215 16.8979 22.7547 22.9402 28.9048 28.9857
32.5687 32.5942
k = 0.5833 0.2500-0.2500 ( 174 PWs) bands (ev):
9.5835 9.8115 11.1853 11.6981 11.7506 12.2659 12.4313 13.0275
13.5995 14.3287 14.4380 14.9663 24.2319 24.4143 33.4825 33.4872
34.3380 34.3799
k =-0.2500 1.0833 0.5833 ( 178 PWs) bands (ev):
10.5408 10.8839 10.9473 11.3288 11.4845 11.9641 12.8530 13.4176
13.5059 14.2950 17.3371 17.6929 23.2685 23.4433 27.3639 27.4516
29.5356 29.6132
k = 1.0833 0.5833-0.2500 ( 178 PWs) bands (ev):
10.5405 10.8844 10.9481 11.3274 11.4848 11.9641 12.8537 13.4154
13.5079 14.2949 17.3368 17.6930 23.2687 23.4432 27.3639 27.4517
29.5355 29.6132
k =-0.0833 0.9167 0.4167 ( 175 PWs) bands (ev):
10.4689 10.7963 10.8979 11.4262 11.5323 12.1699 12.9647 13.5957
13.6552 14.5649 20.1274 20.3286 22.3969 22.5603 25.3004 25.4387
26.8468 26.9363
k = 0.9167 0.4167-0.0833 ( 175 PWs) bands (ev):
10.4691 10.7987 10.8940 11.4282 11.5329 12.1681 12.9655 13.5951
13.6555 14.5649 20.1277 20.3285 22.3967 22.5604 25.3005 25.4388
26.8468 26.9363
k =-1.0833 0.2500-0.2500 ( 178 PWs) bands (ev):
10.2624 10.5490 10.7396 11.1120 12.0817 12.7306 13.0468 13.5203
13.7298 14.4201 19.2613 19.4756 21.8391 22.0076 25.0109 25.1712
31.6510 31.6655
k = 1.2500 0.4167-0.4167 ( 176 PWs) bands (ev):
9.9515 10.4428 11.4142 11.9024 12.0228 12.1982 12.5849 12.8712
13.4769 14.3051 16.4856 16.7979 20.4123 20.7629 31.1031 31.1473
35.9464 35.9894
the Fermi energy is 14.2647 ev
! total energy = -90.69650997 Ry
Harris-Foulkes estimate = -90.69650996 Ry
estimated scf accuracy < 1.2E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1.63973691 Ry
hartree contribution = 15.23678556 Ry
xc contribution = -35.34804104 Ry
ewald contribution = -68.94529435 Ry
smearing contrib. (-TS) = -0.00022323 Ry
total magnetization = 0.64 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
convergence has been achieved in 13 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 ni_so.save
init_run : 0.77s CPU 1.08s WALL ( 1 calls)
electrons : 17.63s CPU 23.63s WALL ( 1 calls)
forces : 0.46s CPU 0.55s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.22s CPU 0.31s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 10.40s CPU 14.01s WALL ( 13 calls)
sum_band : 4.84s CPU 6.64s WALL ( 13 calls)
v_of_rho : 0.26s CPU 0.34s WALL ( 14 calls)
newd : 2.18s CPU 2.51s WALL ( 14 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.10s WALL ( 1764 calls)
cegterg : 9.96s CPU 13.40s WALL ( 819 calls)
Called by sum_band:
sum_band:bec : 2.14s CPU 2.67s WALL ( 819 calls)
addusdens : 1.09s CPU 1.42s WALL ( 13 calls)
Called by *egterg:
h_psi : 4.31s CPU 6.12s WALL ( 2759 calls)
s_psi : 0.94s CPU 1.00s WALL ( 2759 calls)
g_psi : 0.01s CPU 0.02s WALL ( 1877 calls)
cdiaghg : 2.74s CPU 3.51s WALL ( 2696 calls)
Called by h_psi:
h_psi:pot : 4.28s CPU 6.09s WALL ( 2759 calls)
h_psi:calbec : 0.52s CPU 0.89s WALL ( 2759 calls)
vloc_psi : 3.00s CPU 4.30s WALL ( 2759 calls)
add_vuspsi : 0.76s CPU 0.90s WALL ( 2759 calls)
General routines
calbec : 0.95s CPU 1.59s WALL ( 3830 calls)
fft : 0.26s CPU 0.58s WALL ( 687 calls)
ffts : 0.01s CPU 0.02s WALL ( 108 calls)
fftw : 3.00s CPU 4.89s WALL ( 176412 calls)
interpolate : 0.05s CPU 0.05s WALL ( 108 calls)
davcio : 0.00s CPU 0.00s WALL ( 63 calls)
Parallel routines
fft_scatter : 1.87s CPU 3.86s WALL ( 177207 calls)
PWSCF : 19.26s CPU 25.70s WALL
This run was terminated on: 13:18: 2 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
