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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:30: 9
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
Atomic positions and unit cell read from directory:
/home/pietro/espresso-svn/tempdir/Fe.save/
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
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 164 99 32 2689 1254 239
Max 165 101 33 2691 1255 242
Sum 657 399 129 10761 5017 959
bravais-lattice index = 3
lattice parameter (alat) = 5.4200 a.u.
unit-cell volume = 79.6100 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Noncollinear calculation with spin-orbit
celldm(1)= 5.420000 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 0.500000 0.500000 )
a(2) = ( -0.500000 0.500000 0.500000 )
a(3) = ( -0.500000 -0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 1.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 -1.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
/home/pietro/espresso-svn/pseudo/Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
MD5 check sum: 4bc26ffed05d8be640ae93069a5dfa17
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1191 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
Fe 16.00 55.84500 Fe( 1.00)
Full LDA+U calculation (l_max = 2) with parameters (eV):
U( 1) = 2.2000 J( 1) = 1.7500 B( 1) = 0.2009
LDA+U on averaged j=l+1/2,l-1/2 radial WFs
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 81 Marzari-Vanderbilt smearing, width (Ry)= 0.0400
cart. coord. in units 2pi/alat
k( 1) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0123457
k( 2) = ( 0.9750000 0.0000000 0.0000000), wk = 0.0123457
k( 3) = ( 0.9500000 0.0000000 0.0000000), wk = 0.0123457
k( 4) = ( 0.9250000 0.0000000 0.0000000), wk = 0.0123457
k( 5) = ( 0.9000000 0.0000000 0.0000000), wk = 0.0123457
k( 6) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0123457
k( 7) = ( 0.8500000 0.0000000 0.0000000), wk = 0.0123457
k( 8) = ( 0.8250000 0.0000000 0.0000000), wk = 0.0123457
k( 9) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0123457
k( 10) = ( 0.7750000 0.0000000 0.0000000), wk = 0.0123457
k( 11) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0123457
k( 12) = ( 0.7250000 0.0000000 0.0000000), wk = 0.0123457
k( 13) = ( 0.7000000 0.0000000 0.0000000), wk = 0.0123457
k( 14) = ( 0.6750000 0.0000000 0.0000000), wk = 0.0123457
k( 15) = ( 0.6500000 0.0000000 0.0000000), wk = 0.0123457
k( 16) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0123457
k( 17) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0123457
k( 18) = ( 0.5750000 0.0000000 0.0000000), wk = 0.0123457
k( 19) = ( 0.5500000 0.0000000 0.0000000), wk = 0.0123457
k( 20) = ( 0.5250000 0.0000000 0.0000000), wk = 0.0123457
k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0123457
k( 22) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0123457
k( 23) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0123457
k( 24) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0123457
k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0123457
k( 26) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0123457
k( 27) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0123457
k( 28) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0123457
k( 29) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0123457
k( 30) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0123457
k( 31) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0123457
k( 32) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0123457
k( 33) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0123457
k( 34) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0123457
k( 35) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0123457
k( 36) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0123457
k( 37) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0123457
k( 38) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0123457
k( 39) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0123457
k( 40) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0123457
k( 41) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457
k( 42) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0123457
k( 43) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0123457
k( 44) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0123457
k( 45) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0123457
k( 46) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0123457
k( 47) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0123457
k( 48) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0123457
k( 49) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0123457
k( 50) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0123457
k( 51) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0123457
k( 52) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0123457
k( 53) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0123457
k( 54) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0123457
k( 55) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0123457
k( 56) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0123457
k( 57) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0123457
k( 58) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0123457
k( 59) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0123457
k( 60) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0123457
k( 61) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0123457
k( 62) = ( 0.0000000 0.0000000 0.5250000), wk = 0.0123457
k( 63) = ( 0.0000000 0.0000000 0.5500000), wk = 0.0123457
k( 64) = ( 0.0000000 0.0000000 0.5750000), wk = 0.0123457
k( 65) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0123457
k( 66) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0123457
k( 67) = ( 0.0000000 0.0000000 0.6500000), wk = 0.0123457
k( 68) = ( 0.0000000 0.0000000 0.6750000), wk = 0.0123457
k( 69) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0123457
k( 70) = ( 0.0000000 0.0000000 0.7250000), wk = 0.0123457
k( 71) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0123457
k( 72) = ( 0.0000000 0.0000000 0.7750000), wk = 0.0123457
k( 73) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0123457
k( 74) = ( 0.0000000 0.0000000 0.8250000), wk = 0.0123457
k( 75) = ( 0.0000000 0.0000000 0.8500000), wk = 0.0123457
k( 76) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0123457
k( 77) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0123457
k( 78) = ( 0.0000000 0.0000000 0.9250000), wk = 0.0123457
k( 79) = ( 0.0000000 0.0000000 0.9500000), wk = 0.0123457
k( 80) = ( 0.0000000 0.0000000 0.9750000), wk = 0.0123457
k( 81) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0123457
Dense grid: 10761 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 5017 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.36Mb
Estimated total allocated dynamical RAM > 13.43Mb
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.9362 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000051 0.000000
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/Fe.save/charge-density.dat
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.2000 J( 1) = 1.7500 B( 1) = 0.2009
atom 1 Tr[ns(na)] (up, down, total) = 3.59459 3.59459 7.18919
eigenvalues:
0.292 0.293 0.662 0.680 0.701 0.861 0.866 0.871 0.981 0.981
eigenvectors:
0.123 0.371 0.000 0.002 0.000 0.002 0.001 0.002 0.374 0.125
0.003 0.001 0.248 0.003 0.250 0.246 0.002 0.247 0.000 0.000
0.000 0.003 0.004 0.492 0.000 0.005 0.495 0.000 0.001 0.000
0.370 0.124 0.000 0.001 0.000 0.001 0.000 0.005 0.125 0.375
0.003 0.001 0.248 0.003 0.250 0.246 0.002 0.247 0.000 0.000
0.123 0.371 0.000 0.002 0.000 0.002 0.001 0.002 0.374 0.125
0.003 0.001 0.248 0.003 0.250 0.246 0.002 0.247 0.000 0.000
0.000 0.003 0.004 0.492 0.000 0.005 0.495 0.000 0.001 0.000
0.370 0.124 0.000 0.001 0.000 0.001 0.000 0.005 0.125 0.375
0.003 0.001 0.248 0.003 0.250 0.246 0.002 0.247 0.000 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.640 0.023 0.011 0.000 0.000 0.341 0.025 0.016 0.000 0.001
0.023 0.771 0.012 0.013 0.008 0.025 0.089 0.001 0.014 0.011
0.011 0.012 0.772 0.006 0.001 0.016 0.001 0.093 0.009 0.012
0.000 0.013 0.006 0.640 0.028 0.000 0.014 0.009 0.341 0.026
0.000 0.008 0.001 0.028 0.771 0.001 0.011 0.012 0.026 0.089
0.341 0.025 0.016 0.000 0.001 0.640 0.023 0.011 0.000 0.000
0.025 0.089 0.001 0.014 0.011 0.023 0.771 0.012 0.013 0.008
0.016 0.001 0.093 0.009 0.012 0.011 0.012 0.772 0.006 0.001
0.000 0.014 0.009 0.341 0.026 0.000 0.013 0.006 0.640 0.028
0.001 0.011 0.012 0.026 0.089 0.000 0.008 0.001 0.028 0.771
atomic mx, my, mz = 1.905737 -0.000000 0.000000
N of occupied +U levels = 7.189187
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 26 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 6.25E-13, avg # of iterations = 24.6
total cpu time spent up to now is 42.5 secs
End of band structure calculation
k = 1.0000 0.0000 0.0000 ( 610 PWs) bands (ev):
-70.4176 -67.9376 -37.3131 -36.8709 -36.1239 -34.4797 -34.0529 -33.7085
11.8765 11.8804 15.3072 15.3270 17.8447 17.8602 17.9151 19.0232
19.1218 19.1707 26.9709 27.0312 27.1940 27.2765 27.3308 27.3668
k = 0.9750 0.0000 0.0000 ( 610 PWs) bands (ev):
-70.4177 -67.9378 -37.3127 -36.8709 -36.1234 -34.4793 -34.0528 -33.7081
11.8829 11.8862 15.3104 15.3329 17.8410 17.8494 17.9043 19.0093
19.1176 19.1569 26.9576 26.9771 27.2183 27.2683 27.2724 27.3939
k = 0.9500 0.0000 0.0000 ( 630 PWs) bands (ev):
-70.4187 -67.9386 -37.3118 -36.8715 -36.1224 -34.4785 -34.0530 -33.7070
11.9018 11.9035 15.3196 15.3507 17.8173 17.8297 17.8723 18.9680
19.1048 19.1159 26.6932 26.9031 27.1852 27.2907 27.3246 27.4745
k = 0.9250 0.0000 0.0000 ( 634 PWs) bands (ev):
-70.4196 -67.9395 -37.3099 -36.8714 -36.1202 -34.4766 -34.0523 -33.7047
11.9322 11.9330 15.3343 15.3801 17.7653 17.8111 17.8205 18.9015
19.0499 19.0837 26.2702 26.6005 27.2585 27.4100 27.4467 27.6067
k = 0.9000 0.0000 0.0000 ( 642 PWs) bands (ev):
-70.4209 -67.9408 -37.3073 -36.8712 -36.1174 -34.4740 -34.0514 -33.7017
11.9721 11.9756 15.3532 15.4213 17.6952 17.7508 17.7851 18.8126
18.9615 19.0544 25.7484 26.1782 27.4120 27.5741 27.6238 27.7875
k = 0.8750 0.0000 0.0000 ( 642 PWs) bands (ev):
-70.4223 -67.9422 -37.3037 -36.8708 -36.1135 -34.4705 -34.0500 -33.6975
12.0232 12.0286 15.3744 15.4738 17.6095 17.6654 17.7521 18.7046
18.8543 19.0171 25.1679 25.6950 27.6147 27.7805 27.8481 28.0134
k = 0.8500 0.0000 0.0000 ( 642 PWs) bands (ev):
-70.4241 -67.9440 -37.2994 -36.8701 -36.1087 -34.4662 -34.0483 -33.6925
12.0849 12.0907 15.3956 15.5374 17.5107 17.5673 17.7121 18.5815
18.7321 18.9721 24.5546 25.1794 27.8590 28.0263 28.1146 28.2805
k = 0.8250 0.0000 0.0000 ( 638 PWs) bands (ev):
-70.4260 -67.9460 -37.2943 -36.8690 -36.1031 -34.4610 -34.0461 -33.6865
12.1570 12.1604 15.4138 15.6118 17.4017 17.4592 17.6655 18.4468
18.5985 18.9198 23.9253 24.6507 28.1408 28.3085 28.4188 28.5848
k = 0.8000 0.0000 0.0000 ( 638 PWs) bands (ev):
-70.4284 -67.9483 -37.2886 -36.8677 -36.0968 -34.4552 -34.0436 -33.6798
12.2357 12.2392 15.4256 15.6965 17.2849 17.3440 17.6124 18.3043
18.4572 18.8604 23.2914 24.1231 28.4564 28.6242 28.7568 28.9226
k = 0.7750 0.0000 0.0000 ( 638 PWs) bands (ev):
-70.4311 -67.9509 -37.2822 -36.8659 -36.0899 -34.4487 -34.0406 -33.6724
12.3143 12.3308 15.4267 15.7908 17.1627 17.2247 17.5533 18.1570
18.3115 18.7945 22.6607 23.6081 28.8030 28.9703 29.1249 29.2903
k = 0.7500 0.0000 0.0000 ( 638 PWs) bands (ev):
-70.4341 -67.9538 -37.2753 -36.8635 -36.0823 -34.4416 -34.0371 -33.6643
12.3939 12.4314 15.4124 15.8937 17.0372 17.1040 17.4885 18.0079
18.1641 18.7224 22.0395 23.1150 29.1775 29.3443 29.5199 29.6847
k = 0.7250 0.0000 0.0000 ( 630 PWs) bands (ev):
-70.4372 -67.9568 -37.2676 -36.8604 -36.0739 -34.4336 -34.0329 -33.6553
12.4715 12.5404 15.3778 16.0036 16.9100 16.9852 17.4183 17.8594
18.0176 18.6447 21.4324 22.6518 29.5775 29.7436 29.9391 30.1032
k = 0.7000 0.0000 0.0000 ( 622 PWs) bands (ev):
-70.4406 -67.9599 -37.2597 -36.8562 -36.0651 -34.4250 -34.0278 -33.6458
12.5440 12.6571 15.3174 16.1176 16.7827 16.8725 17.3432 17.7135
17.8740 18.5620 20.8436 22.2258 30.0008 30.1660 30.3799 30.5430
k = 0.6750 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.4445 -67.9635 -37.2513 -36.8517 -36.0560 -34.4160 -34.0225 -33.6358
12.6079 12.7809 15.2263 16.2285 16.6565 16.7740 17.2637 17.5720
17.7350 18.4748 20.2770 21.8425 30.4451 30.6093 30.8400 31.0021
k = 0.6500 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.4486 -67.9672 -37.2425 -36.8464 -36.0464 -34.4065 -34.0165 -33.6254
12.6594 12.9109 15.1004 16.3159 16.5328 16.7106 17.1804 17.4363
17.6020 18.3838 19.7361 21.5061 30.9087 31.0717 31.3175 31.4784
k = 0.6250 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.4530 -67.9713 -37.2335 -36.8404 -36.0365 -34.3966 -34.0098 -33.6145
12.6944 13.0465 14.9367 16.3379 16.4133 16.7245 17.0940 17.3075
17.4760 18.2896 19.2249 21.2186 31.3898 31.5515 31.8107 31.9701
k = 0.6000 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.4575 -67.9754 -37.2242 -36.8333 -36.0262 -34.3862 -34.0023 -33.6033
12.7087 13.1867 14.7349 16.2904 16.2996 16.8195 17.0052 17.1864
17.3576 18.1931 18.7469 20.9790 31.8869 32.0471 32.3178 32.4755
k = 0.5750 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.4621 -67.9797 -37.2147 -36.8253 -36.0158 -34.3754 -33.9939 -33.5918
12.6978 13.3307 14.4966 16.1931 16.2154 16.9149 16.9533 17.0738
17.2471 18.0953 18.3061 20.7843 32.3985 32.5570 32.8374 32.9932
k = 0.5500 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.4665 -67.9841 -37.2047 -36.8161 -36.0051 -34.3642 -33.9845 -33.5799
12.6577 13.4776 14.2262 16.0948 16.1352 16.8239 16.9701 17.1025
17.1448 17.9059 17.9976 20.6290 32.9233 33.0798 33.3679 33.5214
k = 0.5250 0.0000 0.0000 ( 619 PWs) bands (ev):
-70.4713 -67.9889 -37.1950 -36.8067 -35.9944 -34.3530 -33.9748 -33.5681
12.5853 13.6264 13.9295 16.0050 16.0570 16.7331 16.8756 17.0507
17.2568 17.5491 17.9024 20.5069 33.4600 33.6141 33.9081 34.0586
k = 0.5000 0.0000 0.0000 ( 619 PWs) bands (ev):
-70.4760 -67.9938 -37.1852 -36.7963 -35.9838 -34.3416 -33.9641 -33.5563
12.4789 13.6131 13.7762 15.9240 15.9838 16.6430 16.7902 16.9650
17.2374 17.4060 17.8173 20.4110 34.0072 34.1587 34.4564 34.5003
k = 0.4750 0.0000 0.0000 ( 619 PWs) bands (ev):
-70.4807 -67.9988 -37.1754 -36.7853 -35.9732 -34.3302 -33.9527 -33.5445
12.3386 13.2837 13.9260 15.8515 15.9169 16.5541 16.7141 16.8877
16.9705 17.5158 17.7747 20.3351 34.5637 34.7120 34.7402 35.0113
k = 0.4500 0.0000 0.0000 ( 619 PWs) bands (ev):
-70.4853 -68.0038 -37.1657 -36.7738 -35.9628 -34.3187 -33.9406 -33.5327
12.1669 12.9475 14.0748 15.7875 15.8568 16.4666 16.6465 16.7467
16.8189 17.5115 17.8483 20.2736 34.9980 35.1280 35.2722 35.5711
k = 0.4250 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.4897 -68.0090 -37.1561 -36.7618 -35.9524 -34.3073 -33.9278 -33.5211
11.9682 12.6098 14.2217 15.7314 15.8035 16.3810 16.5547 16.5943
16.7587 17.4385 17.9919 20.2219 35.2756 35.6986 35.8204 35.8634
k = 0.4000 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.4941 -68.0142 -37.1467 -36.7495 -35.9424 -34.2962 -33.9147 -33.5098
11.7485 12.2753 14.3657 15.6830 15.7571 16.2975 16.4046 16.5421
16.7070 17.3509 18.1504 20.1765 35.5738 36.0911 36.2738 36.4123
k = 0.3750 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.4984 -68.0193 -37.1376 -36.7370 -35.9327 -34.2853 -33.9011 -33.4989
11.5142 11.9480 14.5058 15.6418 15.7173 16.2164 16.2795 16.5005
16.6635 17.2612 18.3109 20.1349 35.8934 36.3615 36.8514 36.9839
k = 0.3500 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.5024 -68.0245 -37.1288 -36.7244 -35.9233 -34.2747 -33.8872 -33.4883
11.2717 11.6313 14.6412 15.6072 15.6837 16.1381 16.1762 16.4668
16.6276 17.1727 18.4691 20.0952 36.2347 36.6530 37.4289 37.5549
k = 0.3250 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.5063 -68.0295 -37.1204 -36.7119 -35.9144 -34.2644 -33.8733 -33.4782
11.0269 11.3280 14.7709 15.5787 15.6560 16.0632 16.0903 16.4401
16.5990 17.0871 18.6227 20.0566 36.5983 36.9664 38.0030 38.1214
k = 0.3000 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5102 -68.0344 -37.1125 -36.6998 -35.9061 -34.2548 -33.8596 -33.4687
10.7850 11.0402 14.8941 15.5558 15.6336 15.9921 16.0181 16.4197
16.5768 17.0054 18.7702 20.0184 36.9842 37.3021 38.5691 38.6787
k = 0.2750 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5137 -68.0391 -37.1049 -36.6879 -35.8981 -34.2455 -33.8460 -33.4596
10.5501 10.7701 15.0098 15.5379 15.6160 15.9253 15.9566 16.4049
16.5605 16.9282 18.9103 19.9806 37.3924 37.6601 39.1215 39.2207
k = 0.2500 0.0000 0.0000 ( 631 PWs) bands (ev):
-70.5172 -68.0436 -37.0979 -36.6768 -35.8907 -34.2370 -33.8330 -33.4513
10.3261 10.5193 15.1174 15.5243 15.6027 15.8634 15.9036 16.3948
16.5491 16.8561 19.0417 19.9433 37.8224 38.0400 39.6523 39.7392
k = 0.2250 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5202 -68.0475 -37.0911 -36.6658 -35.8837 -34.2288 -33.8203 -33.4433
10.1158 10.2891 15.2159 15.5144 15.5930 15.8069 15.8577 16.3888
16.5420 16.7895 19.1636 19.9071 38.2734 38.4408 40.1510 40.2241
k = 0.2000 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5231 -68.0512 -37.0851 -36.6556 -35.8774 -34.2214 -33.8084 -33.4362
9.9219 10.0806 15.3041 15.5077 15.5863 15.7568 15.8177 16.3861
16.5383 16.7289 19.2750 19.8725 38.7435 38.8603 40.6050 40.6629
k = 0.1750 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5257 -68.0545 -37.0797 -36.6464 -35.8718 -34.2148 -33.7975 -33.4299
9.7463 9.8948 15.3809 15.5034 15.5821 15.7141 15.7830 16.3858
16.5373 16.6746 19.3750 19.8400 39.2300 39.2956 41.0000 41.0049
k = 0.1500 0.0000 0.0000 ( 631 PWs) bands (ev):
-70.5282 -68.0575 -37.0753 -36.6381 -35.8672 -34.2092 -33.7878 -33.4246
9.5908 9.7325 15.4436 15.5011 15.5797 15.6812 15.7532 16.3872
16.5381 16.6270 19.4629 19.8103 39.7284 39.7413 41.2494 41.2720
k = 0.1250 0.0000 0.0000 ( 631 PWs) bands (ev):
-70.5303 -68.0600 -37.0712 -36.6309 -35.8630 -34.2042 -33.7793 -33.4198
9.4570 9.5943 15.4882 15.5001 15.5786 15.6621 15.7281 16.3897
16.5401 16.5863 19.5384 19.7840 40.1892 40.2313 41.4272 41.4408
k = 0.1000 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5318 -68.0619 -37.0678 -36.6244 -35.8595 -34.1999 -33.7718 -33.4158
9.3459 9.4806 15.5000 15.5099 15.5785 15.6614 15.7075 16.3927
16.5426 16.5526 19.6007 19.7617 40.6262 40.7263 41.5475 41.5550
k = 0.0750 0.0000 0.0000 ( 623 PWs) bands (ev):
-70.5332 -68.0635 -37.0652 -36.6196 -35.8568 -34.1966 -33.7661 -33.4127
9.2585 9.3918 15.5004 15.5128 15.5788 15.6749 15.6915 16.3956
16.5263 16.5452 19.6496 19.7438 41.0315 41.1925 41.6234 41.6271
k = 0.0500 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.5343 -68.0647 -37.0633 -36.6163 -35.8549 -34.1943 -33.7621 -33.4106
9.1955 9.3282 15.5009 15.5081 15.5792 15.6800 15.6914 16.3980
16.5075 16.5474 19.6848 19.7307 41.3732 41.5945 41.6674 41.6691
k = 0.0250 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.5349 -68.0654 -37.0622 -36.6142 -35.8537 -34.1929 -33.7596 -33.4092
9.1576 9.2900 15.5013 15.5034 15.5796 15.6731 15.7032 16.3995
16.4961 16.5488 19.7060 19.7228 41.6084 41.6897 41.6902 41.8789
k = 0.0000 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.5351 -68.0656 -37.0618 -36.6134 -35.8533 -34.1924 -33.7588 -33.4088
9.1449 9.2772 15.5014 15.5015 15.5797 15.6708 15.7074 16.4001
16.4923 16.5493 19.7130 19.7201 41.6933 41.6964 41.6966 41.9810
k = 0.0000 0.0000 0.0250 ( 627 PWs) bands (ev):
-70.5349 -68.0654 -37.0623 -36.6138 -35.8539 -34.1931 -33.7592 -33.4095
9.1576 9.2900 15.5015 15.5030 15.5813 15.6669 15.7079 16.4017
16.4918 16.5510 19.7100 19.7187 41.6115 41.6867 41.6900 41.8765
k = 0.0000 0.0000 0.0500 ( 627 PWs) bands (ev):
-70.5343 -68.0647 -37.0639 -36.6150 -35.8557 -34.1949 -33.7606 -33.4114
9.1955 9.3282 15.5011 15.5072 15.5867 15.6532 15.7112 16.4063
16.4903 16.5564 19.6899 19.7257 41.3760 41.5925 41.6650 41.6683
k = 0.0000 0.0000 0.0750 ( 623 PWs) bands (ev):
-70.5332 -68.0635 -37.0664 -36.6169 -35.8585 -34.1978 -33.7627 -33.4146
9.2585 9.3918 15.5000 15.5128 15.5971 15.6285 15.7196 16.4127
16.4881 16.5666 19.6550 19.7387 41.0340 41.1907 41.6220 41.6254
k = 0.0000 0.0000 0.1000 ( 623 PWs) bands (ev):
-70.5318 -68.0619 -37.0701 -36.6196 -35.8625 -34.2020 -33.7658 -33.4191
9.3459 9.4806 15.4967 15.5185 15.5944 15.6141 15.7329 16.4197
16.4853 16.5834 19.6062 19.7565 40.6284 40.7249 41.5480 41.5515
k = 0.0000 0.0000 0.1250 ( 631 PWs) bands (ev):
-70.5303 -68.0600 -37.0750 -36.6231 -35.8678 -34.2075 -33.7699 -33.4251
9.4570 9.5943 15.4850 15.5235 15.5578 15.6386 15.7511 16.4260
16.4826 16.6080 19.5440 19.7788 40.1911 40.2301 41.4304 41.4342
k = 0.0000 0.0000 0.1500 ( 631 PWs) bands (ev):
-70.5282 -68.0575 -37.0805 -36.6273 -35.8739 -34.2138 -33.7747 -33.4319
9.5909 9.7325 15.4489 15.5280 15.5356 15.6706 15.7741 16.4314
16.4804 16.6413 19.4688 19.8051 39.7274 39.7430 41.2554 41.2603
k = 0.0000 0.0000 0.1750 ( 623 PWs) bands (ev):
-70.5257 -68.0545 -37.0868 -36.6319 -35.8808 -34.2210 -33.7800 -33.4396
9.7463 9.8948 15.3865 15.5304 15.5328 15.7098 15.8020 16.4361
16.4793 16.6833 19.3811 19.8348 39.2291 39.2971 40.9996 41.0081
k = 0.0000 0.0000 0.2000 ( 623 PWs) bands (ev):
-70.5231 -68.0512 -37.0941 -36.6374 -35.8887 -34.2293 -33.7864 -33.4484
9.9219 10.0806 15.3084 15.5326 15.5387 15.7553 15.8350 16.4410
16.4800 16.7336 19.2813 19.8673 38.7427 38.8617 40.6243 40.6304
k = 0.0000 0.0000 0.2250 ( 623 PWs) bands (ev):
-70.5202 -68.0475 -37.1021 -36.6436 -35.8973 -34.2383 -33.7935 -33.4581
10.1159 10.2891 15.2188 15.5389 15.5466 15.8068 15.8734 16.4473
16.4833 16.7914 19.1703 19.9020 38.2726 38.4420 40.1789 40.1843
k = 0.0000 0.0000 0.2500 ( 631 PWs) bands (ev):
-70.5172 -68.0436 -37.1109 -36.6506 -35.9068 -34.2483 -33.8015 -33.4687
10.3262 10.5194 15.1193 15.5489 15.5571 15.8637 15.9180 16.4559
16.4899 16.8561 19.0487 19.9383 37.8218 38.0412 39.6867 39.6920
k = 0.0000 0.0000 0.2750 ( 623 PWs) bands (ev):
-70.5137 -68.0391 -37.1199 -36.6577 -35.9165 -34.2586 -33.8098 -33.4795
10.5504 10.7703 15.0110 15.5630 15.5712 15.9256 15.9697 16.4680
16.5007 16.9272 18.9176 19.9756 37.3918 37.6612 39.1614 39.1667
k = 0.0000 0.0000 0.3000 ( 623 PWs) bands (ev):
-70.5102 -68.0344 -37.1296 -36.6655 -35.9270 -34.2695 -33.8189 -33.4911
10.7853 11.0404 14.8946 15.5814 15.5893 15.9918 16.0301 16.4844
16.5164 17.0041 18.7779 20.0134 36.9837 37.3031 38.6135 38.6188
k = 0.0000 0.0000 0.3250 ( 615 PWs) bands (ev):
-70.5063 -68.0295 -37.1395 -36.6736 -35.9377 -34.2807 -33.8283 -33.5028
11.0274 11.3282 14.7710 15.6048 15.6123 16.0619 16.1012 16.5061
16.5379 17.0862 18.6307 20.0517 36.5978 36.9673 38.0511 38.0565
k = 0.0000 0.0000 0.3500 ( 615 PWs) bands (ev):
-70.5024 -68.0245 -37.1499 -36.6823 -35.9489 -34.2923 -33.8384 -33.5150
11.2723 11.6317 14.6409 15.6338 15.6407 16.1352 16.1860 16.5337
16.5658 17.1729 18.4772 20.0904 36.2343 36.6538 37.4802 37.4856
k = 0.0000 0.0000 0.3750 ( 615 PWs) bands (ev):
-70.4983 -68.0193 -37.1605 -36.6913 -35.9603 -34.3041 -33.8489 -33.5274
11.5149 11.9486 14.5052 15.6688 15.6749 16.2112 16.2884 16.5681
16.6009 17.2638 18.3186 20.1301 35.8930 36.3624 36.9053 36.9108
k = 0.0000 0.0000 0.4000 ( 615 PWs) bands (ev):
-70.4941 -68.0142 -37.1713 -36.7007 -35.9718 -34.3159 -33.8597 -33.5398
11.7494 12.2761 14.3648 15.7103 15.7157 16.2890 16.4128 16.6100
16.6437 17.3582 18.1566 20.1718 35.5734 36.0921 36.3299 36.3357
k = 0.0000 0.0000 0.4250 ( 615 PWs) bands (ev):
-70.4897 -68.0090 -37.1821 -36.7103 -35.9833 -34.3277 -33.8709 -33.5522
11.9693 12.6108 14.2206 15.7588 15.7633 16.3678 16.5648 16.6598
16.6948 17.4556 17.9926 20.2173 35.2752 35.7566 35.7599 35.8452
k = 0.0000 0.0000 0.4500 ( 619 PWs) bands (ev):
-70.4853 -68.0038 -37.1929 -36.7202 -35.9949 -34.3395 -33.8824 -33.5645
12.1682 12.9490 14.0735 15.8144 15.8181 16.4464 16.7173 16.7507
16.7544 17.5552 17.8288 20.2691 34.9973 35.1878 35.1922 35.6095
k = 0.0000 0.0000 0.4750 ( 619 PWs) bands (ev):
-70.4807 -67.9988 -37.2034 -36.7301 -36.0062 -34.3510 -33.8939 -33.5766
12.3401 13.2858 13.9245 15.8775 15.8803 16.5233 16.7848 16.8228
16.9740 17.6566 17.6676 20.3309 34.6233 34.6294 34.7409 35.0950
k = 0.0000 0.0000 0.5000 ( 619 PWs) bands (ev):
-70.4760 -67.9938 -37.2138 -36.7402 -36.0173 -34.3622 -33.9055 -33.5883
12.4806 13.6160 13.7745 15.9483 15.9502 16.5956 16.8610 16.9000
17.2403 17.5130 17.7592 20.4070 34.0685 34.0740 34.4986 34.5432
k = 0.0000 0.0000 0.5250 ( 619 PWs) bands (ev):
-70.4712 -67.9889 -37.2238 -36.7502 -36.0280 -34.3731 -33.9172 -33.5997
12.5872 13.6246 13.9335 16.0266 16.0273 16.6574 16.9463 16.9858
17.3721 17.5513 17.8621 20.5032 33.5222 33.5276 33.9947 33.9969
k = 0.0000 0.0000 0.5500 ( 615 PWs) bands (ev):
-70.4664 -67.9841 -37.2333 -36.7602 -36.0382 -34.3834 -33.9287 -33.6106
12.6598 13.4757 14.2317 16.1112 16.1126 16.6965 17.0409 17.0802
17.2584 17.9073 17.9651 20.6257 32.9862 32.9917 33.4566 33.4584
k = 0.0000 0.0000 0.5750 ( 627 PWs) bands (ev):
-70.4621 -67.9797 -37.2427 -36.7704 -36.0484 -34.3937 -33.9404 -33.6214
12.6999 13.3287 14.5039 16.1996 16.2058 16.6933 17.1445 17.1814
17.1954 18.0668 18.3073 20.7813 32.4618 32.4674 32.9278 32.9294
k = 0.0000 0.0000 0.6000 ( 627 PWs) bands (ev):
-70.4575 -67.9754 -37.2514 -36.7801 -36.0577 -34.4033 -33.9516 -33.6314
12.7109 13.1846 14.7444 16.2863 16.3062 16.6428 17.1888 17.2571
17.2951 18.1673 18.7477 20.9766 31.9505 31.9561 32.4098 32.4113
k = 0.0000 0.0000 0.6250 ( 627 PWs) bands (ev):
-70.4530 -67.9713 -37.2595 -36.7897 -36.0665 -34.4123 -33.9625 -33.6408
12.6968 13.0443 14.9486 16.3438 16.4132 16.5895 17.2270 17.3779
17.4148 18.2657 19.2253 21.2166 31.4536 31.4592 31.9041 31.9055
k = 0.0000 0.0000 0.6500 ( 623 PWs) bands (ev):
-70.4486 -67.9672 -37.2668 -36.7989 -36.0745 -34.4208 -33.9730 -33.6496
12.6619 12.9086 15.1145 16.3100 16.5262 16.6172 17.2852 17.5064
17.5423 18.3613 19.7363 21.5047 30.9725 30.9781 31.4125 31.4136
k = 0.0000 0.0000 0.6750 ( 623 PWs) bands (ev):
-70.4445 -67.9635 -37.2738 -36.8078 -36.0819 -34.4288 -33.9831 -33.6579
12.6104 12.7785 15.2423 16.2111 16.6442 16.7105 17.3512 17.6417
17.6769 18.4536 20.2770 21.8416 30.5087 30.5144 30.9363 30.9373
k = 0.0000 0.0000 0.7000 ( 622 PWs) bands (ev):
-70.4406 -67.9599 -37.2800 -36.8164 -36.0887 -34.4362 -33.9928 -33.6655
12.5466 12.6546 15.3347 16.0973 16.7663 16.8241 17.4191 17.7826
17.8174 18.5420 20.8434 22.2253 30.0640 30.0698 30.4776 30.4784
k = 0.0000 0.0000 0.7250 ( 630 PWs) bands (ev):
-70.4372 -67.9568 -37.2860 -36.8245 -36.0951 -34.4433 -34.0019 -33.6727
12.4741 12.5378 15.3956 15.9834 16.8911 16.9448 17.4861 17.9277
17.9623 18.6259 21.4320 22.6518 29.6403 29.6462 30.0383 30.0389
k = 0.0000 0.0000 0.7500 ( 638 PWs) bands (ev):
-70.4341 -67.9538 -37.2912 -36.8324 -36.1007 -34.4498 -34.0106 -33.6793
12.3965 12.4288 15.4304 15.8743 17.0170 17.0681 17.5503 18.0751
18.1100 18.7048 22.0389 23.1153 29.2395 29.2455 29.6207 29.6210
k = 0.0000 0.0000 0.7750 ( 638 PWs) bands (ev):
-70.4311 -67.9509 -37.2957 -36.8394 -36.1056 -34.4555 -34.0184 -33.6850
12.3169 12.3283 15.4444 15.7724 17.1424 17.1914 17.6108 18.2228
18.2584 18.7784 22.6600 23.6088 28.8640 28.8701 29.2272 29.2273
k = 0.0000 0.0000 0.8000 ( 638 PWs) bands (ev):
-70.4284 -67.9483 -37.2997 -36.8459 -36.1098 -34.4607 -34.0256 -33.6901
12.2356 12.2393 15.4427 15.6792 17.2651 17.3121 17.6667 18.3682
18.4051 18.8462 23.2904 24.1242 28.5162 28.5224 28.8605 28.8608
k = 0.0000 0.0000 0.8250 ( 638 PWs) bands (ev):
-70.4260 -67.9460 -37.3031 -36.8517 -36.1134 -34.4653 -34.0320 -33.6946
12.1540 12.1635 15.4303 15.5954 17.3826 17.4278 17.7175 18.5082
18.5471 18.9081 23.9242 24.6521 28.1989 28.2053 28.5239 28.5247
k = 0.0000 0.0000 0.8500 ( 642 PWs) bands (ev):
-70.4241 -67.9440 -37.3061 -36.8569 -36.1166 -34.4693 -34.0376 -33.6986
12.0818 12.0938 15.4112 15.5219 17.4926 17.5358 17.7627 18.6390
18.6813 18.9642 24.5532 25.1812 27.9151 27.9218 28.2211 28.2222
k = 0.0000 0.0000 0.8750 ( 642 PWs) bands (ev):
-70.4223 -67.9422 -37.3085 -36.8613 -36.1191 -34.4727 -34.0425 -33.7019
12.0200 12.0317 15.3891 15.4592 17.5921 17.6332 17.8022 18.7565
18.8041 19.0147 25.1660 25.6975 27.6680 27.6751 27.9558 27.9573
k = 0.0000 0.0000 0.9000 ( 642 PWs) bands (ev):
-70.4209 -67.9408 -37.3105 -36.8650 -36.1211 -34.4755 -34.0464 -33.7045
11.9689 11.9788 15.3666 15.4079 17.6785 17.7168 17.8360 18.8560
18.9117 19.0603 25.7458 26.1819 27.4614 27.4692 27.7320 27.7338
k = 0.0000 0.0000 0.9250 ( 634 PWs) bands (ev):
-70.4196 -67.9395 -37.3118 -36.8676 -36.1225 -34.4775 -34.0493 -33.7064
11.9288 11.9363 15.3455 15.3691 17.7491 17.7830 17.8649 18.9328
19.0005 19.1016 26.2660 26.6075 27.2998 27.3100 27.5539 27.5556
k = 0.0000 0.0000 0.9500 ( 630 PWs) bands (ev):
-70.4187 -67.9386 -37.3128 -36.8696 -36.1235 -34.4790 -34.0515 -33.7078
11.8999 11.9054 15.3264 15.3439 17.8015 17.8284 17.8895 18.9849
19.0668 19.1369 26.6839 26.9265 27.1922 27.2158 27.4262 27.4268
k = 0.0000 0.0000 0.9750 ( 610 PWs) bands (ev):
-70.4177 -67.9378 -37.3129 -36.8705 -36.1236 -34.4794 -34.0525 -33.7082
11.8824 11.8867 15.3123 15.3310 17.8338 17.8529 17.9080 19.0140
19.1079 19.1617 26.9243 27.0338 27.1664 27.2501 27.3517 27.3612
k = 0.0000 0.0000 1.0000 ( 610 PWs) bands (ev):
-70.4176 -67.9376 -37.3131 -36.8709 -36.1239 -34.4797 -34.0529 -33.7085
11.8765 11.8804 15.3072 15.3270 17.8447 17.8602 17.9151 19.0232
19.1218 19.1707 26.9709 27.0312 27.1940 27.2765 27.3308 27.3668
Writing output data file Fe.save
init_run : 1.00s CPU 1.66s WALL ( 1 calls)
electrons : 35.15s CPU 39.70s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.27s CPU 0.48s WALL ( 1 calls)
potinit : 0.05s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 35.15s CPU 39.68s WALL ( 1 calls)
v_of_rho : 0.03s CPU 0.06s WALL ( 1 calls)
newd : 0.24s CPU 0.33s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 162 calls)
cegterg : 33.52s CPU 37.82s WALL ( 124 calls)
Called by sum_band:
Called by *egterg:
h_psi : 15.16s CPU 17.47s WALL ( 2198 calls)
s_psi : 1.65s CPU 1.77s WALL ( 2279 calls)
g_psi : 0.07s CPU 0.06s WALL ( 1993 calls)
cdiaghg : 7.77s CPU 8.41s WALL ( 2074 calls)
Called by h_psi:
h_psi:pot : 13.82s CPU 15.77s WALL ( 2198 calls)
h_psi:calbec : 1.34s CPU 1.64s WALL ( 2198 calls)
vloc_psi : 10.97s CPU 12.63s WALL ( 2198 calls)
add_vuspsi : 1.50s CPU 1.49s WALL ( 2198 calls)
vhpsi : 1.27s CPU 1.64s WALL ( 2198 calls)
General routines
calbec : 1.47s CPU 1.95s WALL ( 2279 calls)
fft : 0.02s CPU 0.07s WALL ( 31 calls)
ffts : 0.01s CPU 0.02s WALL ( 4 calls)
fftw : 9.20s CPU 10.67s WALL ( 122312 calls)
interpolate : 0.01s CPU 0.02s WALL ( 4 calls)
davcio : 0.02s CPU 0.01s WALL ( 243 calls)
Parallel routines
fft_scatter : 1.98s CPU 3.12s WALL ( 122347 calls)
Hubbard U routines
vhpsi : 1.27s CPU 1.64s WALL ( 2198 calls)
PWSCF : 37.48s CPU 42.75s WALL
This run was terminated on: 17:30:51 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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