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|
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:59:53
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 Fe.rel-pbe-kjpaw.UPF: wavefunction(s) 3D renormalized
Fixed quantization axis for GGA: 0.000000 0.000000 1.000000
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 121 72 24 1740 787 156
Max 122 73 25 1742 788 157
Sum 487 291 99 6963 3151 627
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 = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-10
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)= 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-kjpaw.UPF
MD5 check sum: fefbe3b81f9b32ff2024bf2aedebc0e3
Pseudo is Projector augmented-wave + core cor, Zval = 8.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Shape of augmentation charge: PSQ
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 8.00 55.84500 Fe( 1.00)
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= 56 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062
k( 2) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0156250
k( 3) = ( 0.0000000 -0.2500000 0.3750000), wk = 0.0156250
k( 4) = ( 0.0000000 -0.3750000 0.5000000), wk = 0.0156250
k( 5) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250
k( 6) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0156250
k( 7) = ( -0.1250000 -0.2500000 0.5000000), wk = 0.0312500
k( 8) = ( -0.1250000 0.6250000 -0.3750000), wk = 0.0312500
k( 9) = ( -0.2500000 0.2500000 0.1250000), wk = 0.0156250
k( 10) = ( -0.2500000 0.7500000 -0.3750000), wk = 0.0156250
k( 11) = ( -0.3750000 0.3750000 0.1250000), wk = 0.0156250
k( 12) = ( -0.3750000 0.2500000 0.2500000), wk = 0.0312500
k( 13) = ( 0.5000000 -0.5000000 0.1250000), wk = 0.0078125
k( 14) = ( 0.5000000 -0.6250000 0.2500000), wk = 0.0312500
k( 15) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0156250
k( 16) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062
k( 17) = ( 0.0000000 -0.1250000 0.5000000), wk = 0.0156250
k( 18) = ( 0.0000000 -0.2500000 0.6250000), wk = 0.0156250
k( 19) = ( -0.1250000 -0.1250000 0.6250000), wk = 0.0156250
k( 20) = ( -0.1250000 0.7500000 -0.2500000), wk = 0.0312500
k( 21) = ( 0.6250000 -0.6250000 0.3750000), wk = 0.0156250
k( 22) = ( 0.5000000 -0.5000000 0.3750000), wk = 0.0078125
k( 23) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0039062
k( 24) = ( 0.0000000 -0.1250000 0.7500000), wk = 0.0156250
k( 25) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0156250
k( 26) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0039062
k( 27) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125
k( 28) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0156250
k( 29) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0156250
k( 30) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0156250
k( 31) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0156250
k( 32) = ( -0.3750000 0.5000000 0.0000000), wk = 0.0156250
k( 33) = ( 0.5000000 0.0000000 -0.3750000), wk = 0.0156250
k( 34) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500
k( 35) = ( -0.2500000 0.5000000 -0.1250000), wk = 0.0312500
k( 36) = ( 0.5000000 -0.1250000 -0.2500000), wk = 0.0312500
k( 37) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0156250
k( 38) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0312500
k( 39) = ( 0.7500000 -0.3750000 -0.2500000), wk = 0.0312500
k( 40) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0312500
k( 41) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0156250
k( 42) = ( -0.5000000 0.1250000 0.5000000), wk = 0.0156250
k( 43) = ( -0.6250000 0.2500000 0.5000000), wk = 0.0312500
k( 44) = ( 0.2500000 0.5000000 -0.6250000), wk = 0.0312500
k( 45) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125
k( 46) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0156250
k( 47) = ( 0.5000000 0.0000000 -0.1250000), wk = 0.0156250
k( 48) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0156250
k( 49) = ( 0.6250000 0.0000000 -0.2500000), wk = 0.0156250
k( 50) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0312500
k( 51) = ( 0.7500000 -0.2500000 -0.1250000), wk = 0.0156250
k( 52) = ( -0.5000000 0.3750000 0.5000000), wk = 0.0156250
k( 53) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0078125
k( 54) = ( -0.1250000 0.7500000 0.0000000), wk = 0.0156250
k( 55) = ( 0.7500000 0.0000000 -0.1250000), wk = 0.0156250
k( 56) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0078125
Dense grid: 6963 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 3151 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 6.62Mb
Estimated total allocated dynamical RAM > 26.48Mb
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.9362 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 7.99946, renormalised to 8.00000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.589433
magnetization : 0.000000 0.000000 3.294716
magnetization/charge: 0.000000 0.000000 0.500000
polar coord.: r, theta, phi [deg] : 3.294716 0.000000 360.000000
==============================================================================
Starting wfc are 18 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 3.8 secs
per-process dynamical memory: 24.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.9
total cpu time spent up to now is 7.3 secs
total energy = -141.78297762 Ry
Harris-Foulkes estimate = -141.79747779 Ry
estimated scf accuracy < 0.08069510 Ry
total magnetization = 0.00 -0.00 2.65 Bohr mag/cell
absolute magnetization = 2.65 Bohr mag/cell
iteration # 2 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 2.2
total cpu time spent up to now is 10.5 secs
total energy = -141.79466247 Ry
Harris-Foulkes estimate = -141.86101885 Ry
estimated scf accuracy < 0.16272825 Ry
total magnetization = 0.00 -0.00 2.51 Bohr mag/cell
absolute magnetization = 2.54 Bohr mag/cell
iteration # 3 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 2.1
total cpu time spent up to now is 13.6 secs
total energy = -141.83185829 Ry
Harris-Foulkes estimate = -141.82817899 Ry
estimated scf accuracy < 0.00386812 Ry
total magnetization = -0.00 0.00 2.36 Bohr mag/cell
absolute magnetization = 2.40 Bohr mag/cell
iteration # 4 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.84E-05, avg # of iterations = 2.7
total cpu time spent up to now is 16.9 secs
total energy = -141.83554663 Ry
Harris-Foulkes estimate = -141.83552261 Ry
estimated scf accuracy < 0.00020731 Ry
total magnetization = 0.00 0.00 2.16 Bohr mag/cell
absolute magnetization = 2.31 Bohr mag/cell
iteration # 5 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.59E-06, avg # of iterations = 2.9
total cpu time spent up to now is 20.2 secs
total energy = -141.83562856 Ry
Harris-Foulkes estimate = -141.83565735 Ry
estimated scf accuracy < 0.00013004 Ry
total magnetization = -0.00 0.00 2.15 Bohr mag/cell
absolute magnetization = 2.28 Bohr mag/cell
iteration # 6 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-06, avg # of iterations = 1.4
total cpu time spent up to now is 23.3 secs
total energy = -141.83565617 Ry
Harris-Foulkes estimate = -141.83565591 Ry
estimated scf accuracy < 0.00000301 Ry
total magnetization = -0.00 0.00 2.14 Bohr mag/cell
absolute magnetization = 2.28 Bohr mag/cell
iteration # 7 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.77E-08, avg # of iterations = 2.1
total cpu time spent up to now is 26.5 secs
total energy = -141.83566021 Ry
Harris-Foulkes estimate = -141.83565953 Ry
estimated scf accuracy < 0.00000144 Ry
total magnetization = 0.00 -0.00 2.14 Bohr mag/cell
absolute magnetization = 2.28 Bohr mag/cell
iteration # 8 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 29.5 secs
total energy = -141.83566051 Ry
Harris-Foulkes estimate = -141.83566035 Ry
estimated scf accuracy < 0.00000048 Ry
total magnetization = -0.00 0.00 2.14 Bohr mag/cell
absolute magnetization = 2.28 Bohr mag/cell
iteration # 9 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.03E-09, avg # of iterations = 1.3
total cpu time spent up to now is 32.6 secs
total energy = -141.83566060 Ry
Harris-Foulkes estimate = -141.83566057 Ry
estimated scf accuracy < 0.00000007 Ry
total magnetization = 0.00 0.00 2.14 Bohr mag/cell
absolute magnetization = 2.27 Bohr mag/cell
iteration # 10 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.39E-10, avg # of iterations = 1.7
total cpu time spent up to now is 35.9 secs
total energy = -141.83566063 Ry
Harris-Foulkes estimate = -141.83566062 Ry
estimated scf accuracy < 1.7E-09 Ry
total magnetization = 0.00 -0.00 2.14 Bohr mag/cell
absolute magnetization = 2.27 Bohr mag/cell
iteration # 11 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-11, avg # of iterations = 1.4
total cpu time spent up to now is 39.2 secs
total energy = -141.83566063 Ry
Harris-Foulkes estimate = -141.83566063 Ry
estimated scf accuracy < 2.1E-10 Ry
total magnetization = 0.00 -0.00 2.14 Bohr mag/cell
absolute magnetization = 2.27 Bohr mag/cell
iteration # 12 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.58E-12, avg # of iterations = 2.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 6.458472
magnetization : 0.000000 0.000000 2.199334
magnetization/charge: 0.000000 0.000000 0.340535
polar coord.: r, theta, phi [deg] : 2.199334 0.000000 360.000000
==============================================================================
total cpu time spent up to now is 42.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1250 ( 401 PWs) bands (ev):
4.5818 4.7074 10.3353 10.3944 10.4474 11.3545 11.5326 12.1843
12.2356 12.3099 14.0601 14.3050 35.3208 35.4143 36.6037 36.7173
k = 0.0000-0.1250 0.2500 ( 402 PWs) bands (ev):
5.7469 5.8956 10.1065 10.2785 11.0306 11.1497 11.6228 11.9013
12.0956 12.9595 13.7084 14.4077 30.9072 31.3191 34.2747 34.4004
k = 0.0000-0.2500 0.3750 ( 407 PWs) bands (ev):
7.3915 7.8230 9.7244 10.2776 11.3441 11.4485 11.7762 11.8611
12.0274 13.7454 14.0481 14.5212 25.1908 25.9557 31.9108 32.0434
k = 0.0000-0.3750 0.5000 ( 406 PWs) bands (ev):
7.9030 9.0594 9.4651 11.0087 11.1278 11.5111 12.3892 12.8061
13.1168 13.9509 14.8663 14.9415 20.5125 21.6791 30.5673 30.6662
k =-0.1250 0.1250 0.1250 ( 393 PWs) bands (ev):
5.1834 5.3150 10.1581 10.1739 10.9397 11.4115 11.4354 11.9714
11.9891 12.8387 14.1334 14.1480 33.4351 33.4621 33.6257 33.6504
k =-0.1250-0.1250 0.3750 ( 399 PWs) bands (ev):
7.1819 7.4572 9.8661 10.0896 11.0370 11.6848 11.7030 11.8113
12.0356 13.4178 13.7942 14.6276 28.1462 28.7367 29.0699 29.6090
k =-0.1250-0.2500 0.5000 ( 405 PWs) bands (ev):
8.2809 9.1784 9.5748 10.1080 11.2525 11.3452 11.6396 12.0848
13.6478 13.7119 14.4800 15.5398 23.0448 23.9203 26.8886 27.4713
k =-0.1250 0.6250-0.3750 ( 404 PWs) bands (ev):
8.3419 9.5894 9.6890 10.2459 11.2378 11.4341 11.7378 12.4468
13.8066 14.6898 15.6543 16.8938 19.7233 20.9525 26.2062 26.7775
k =-0.2500 0.2500 0.1250 ( 400 PWs) bands (ev):
6.7537 6.9651 9.7719 9.9539 11.3531 11.5110 11.5550 11.6623
11.9295 13.8578 13.9814 14.2947 28.0592 28.6335 31.1305 31.4264
k =-0.2500 0.7500-0.3750 ( 406 PWs) bands (ev):
9.0239 9.2539 9.7884 10.3690 10.8889 11.3558 11.6361 12.0710
13.9267 14.3947 16.8568 18.1303 21.1724 22.1270 22.4350 23.2157
k =-0.3750 0.3750 0.1250 ( 406 PWs) bands (ev):
7.9472 8.7729 9.4349 10.6533 11.0810 11.5244 11.6436 11.7672
13.2760 14.0631 14.4306 15.1066 22.6733 23.5853 29.4637 29.7413
k =-0.3750 0.2500 0.2500 ( 402 PWs) bands (ev):
8.2428 8.7350 9.4792 9.6764 11.1180 11.2059 11.4696 11.6748
13.4721 14.0570 14.4165 15.2966 25.6077 26.2663 26.3685 26.9679
k = 0.5000-0.5000 0.1250 ( 406 PWs) bands (ev):
8.0298 9.2762 9.3062 10.9260 11.5774 11.6462 11.6836 12.4997
14.1297 14.4832 14.6048 15.9468 19.6221 20.9122 28.8549 29.1087
k = 0.5000-0.6250 0.2500 ( 410 PWs) bands (ev):
8.6431 9.3286 9.8673 10.2601 10.8815 11.4362 11.6018 11.7747
14.1871 14.4831 15.8381 17.1852 21.0294 22.0115 24.8247 25.4484
k = 0.3750-0.6250 0.3750 ( 408 PWs) bands (ev):
8.9835 9.6284 9.6619 10.4211 10.9987 11.0132 11.7122 11.7511
14.3464 14.3813 19.2630 19.2855 20.2576 20.2624 21.6291 22.4889
k = 0.0000 0.0000 0.3750 ( 398 PWs) bands (ev):
6.7716 6.9852 10.3695 10.4793 10.5406 11.0651 11.9614 12.2866
12.3312 12.7727 13.0014 14.7073 31.0778 31.4397 31.8753 32.0090
k = 0.0000-0.1250 0.5000 ( 408 PWs) bands (ev):
8.0876 8.6842 9.6427 10.3750 10.9964 11.6442 11.9082 12.1381
12.7913 13.0039 13.9204 15.1002 26.0277 26.7507 29.3748 29.9573
k = 0.0000-0.2500 0.6250 ( 416 PWs) bands (ev):
8.4243 9.5598 9.7947 10.1848 11.1762 11.2493 11.9135 12.7286
13.3381 14.8473 15.2201 16.5977 21.0220 22.0495 27.7901 28.3285
k =-0.1250-0.1250 0.6250 ( 414 PWs) bands (ev):
8.7097 9.0415 9.9141 10.4436 10.9473 11.3892 12.2024 12.3171
13.3704 14.4228 15.1017 16.6106 23.9280 24.5099 24.7473 25.1637
k =-0.1250 0.7500-0.2500 ( 410 PWs) bands (ev):
8.6870 9.0391 10.2561 10.3787 10.7312 11.6815 11.9538 12.5361
13.7260 14.6512 18.0490 19.0729 20.1878 21.2059 23.5469 24.2293
k = 0.6250-0.6250 0.3750 ( 408 PWs) bands (ev):
9.3086 9.3110 9.4210 10.2362 10.8075 10.8093 11.6419 11.6718
14.4004 14.4268 15.8258 17.2586 23.9742 24.0222 24.6622 24.7086
k = 0.5000-0.5000 0.3750 ( 408 PWs) bands (ev):
9.1832 9.2767 9.8938 10.5023 10.7189 11.1032 11.6739 11.7134
14.4410 14.5218 18.5888 19.5632 20.3453 21.3208 23.4488 24.1276
k = 0.0000 0.0000 0.6250 ( 414 PWs) bands (ev):
8.4928 8.9945 9.6529 11.0400 11.2206 11.2937 11.9448 13.0423
13.1132 13.9759 14.4694 16.0788 26.4182 26.5804 26.9732 27.1310
k = 0.0000-0.1250 0.7500 ( 410 PWs) bands (ev):
8.4242 8.5508 10.0941 10.3958 11.3869 11.6601 12.6184 13.2515
13.5561 14.7277 17.5265 18.5071 22.1923 22.9118 24.7251 25.1911
k =-0.1250 0.8750-0.1250 ( 415 PWs) bands (ev):
8.2904 8.2933 10.0936 10.0953 11.4906 12.4540 12.4774 13.3345
14.5183 14.5396 20.8324 20.8997 21.5199 21.5865 21.9646 22.5210
k = 0.0000 0.0000 0.8750 ( 398 PWs) bands (ev):
8.0405 8.0431 9.8209 9.8851 12.3936 12.4634 12.5854 14.4366
14.5087 14.6966 20.2657 20.7931 22.6718 22.8384 22.9864 23.1510
k = 0.0000 0.1250 0.0000 ( 401 PWs) bands (ev):
4.5818 4.7074 10.3556 10.3626 10.4596 11.3478 11.5399 12.2035
12.2042 12.3211 14.0591 14.3058 35.3208 35.4141 36.6048 36.7264
k =-0.1250 0.2500 0.0000 ( 402 PWs) bands (ev):
5.7469 5.8957 10.1072 10.2779 11.0435 11.1302 11.6328 11.9025
12.0898 12.9622 13.7060 14.4087 30.9070 31.3191 34.2749 34.4004
k = 0.2500 0.0000-0.1250 ( 402 PWs) bands (ev):
5.7469 5.8956 10.1068 10.2785 11.0415 11.1328 11.6330 11.8967
12.0953 12.9609 13.7067 14.4084 30.9071 31.3190 34.2743 34.4009
k =-0.2500 0.3750 0.0000 ( 407 PWs) bands (ev):
7.3915 7.8230 9.7249 10.2771 11.3276 11.4644 11.8128 11.8209
12.0320 13.7460 14.0458 14.5225 25.1908 25.9558 31.9112 32.0431
k = 0.3750 0.0000-0.2500 ( 407 PWs) bands (ev):
7.3916 7.8230 9.7246 10.2773 11.3411 11.4537 11.7674 11.8623
12.0333 13.7478 14.0434 14.5232 25.1908 25.9557 31.9104 32.0438
k =-0.3750 0.5000 0.0000 ( 406 PWs) bands (ev):
7.9030 9.0595 9.4653 11.0011 11.1323 11.5150 12.3875 12.8062
13.1178 13.9495 14.8700 14.9385 20.5125 21.6792 30.5682 30.6653
k = 0.5000 0.0000-0.3750 ( 406 PWs) bands (ev):
7.9030 9.0594 9.4652 11.0034 11.1346 11.5096 12.3875 12.8060
13.1192 13.9510 14.8568 14.9501 20.5125 21.6791 30.5671 30.6663
k =-0.1250 0.3750-0.1250 ( 399 PWs) bands (ev):
7.1819 7.4573 9.8665 10.0899 11.0339 11.6677 11.7299 11.8039
12.0360 13.4195 13.7912 14.6286 28.1462 28.7363 29.0703 29.6091
k =-0.2500 0.5000-0.1250 ( 405 PWs) bands (ev):
8.2809 9.1786 9.5754 10.1073 11.2493 11.3447 11.6434 12.0848
13.6487 13.7111 14.4794 15.5402 23.0448 23.9204 26.8886 27.4713
k = 0.5000-0.1250-0.2500 ( 405 PWs) bands (ev):
8.2809 9.1786 9.5753 10.1072 11.2586 11.3361 11.6422 12.0851
13.6461 13.7155 14.4778 15.5404 23.0448 23.9203 26.8886 27.4714
k = 0.6250-0.3750-0.1250 ( 404 PWs) bands (ev):
8.3418 9.5894 9.6898 10.2447 11.2325 11.4422 11.7359 12.4463
13.8064 14.6898 15.6545 16.8938 19.7232 20.9527 26.2062 26.7775
k = 0.2500 0.1250-0.2500 ( 400 PWs) bands (ev):
6.7537 6.9651 9.7717 9.9540 11.3680 11.4973 11.5370 11.6805
11.9281 13.8533 13.9878 14.2927 28.0593 28.6334 31.1303 31.4265
k = 0.7500-0.3750-0.2500 ( 406 PWs) bands (ev):
9.0234 9.2548 9.7880 10.3690 10.8889 11.3542 11.6377 12.0710
13.9265 14.3949 16.8568 18.1304 21.1724 22.1263 22.4358 23.2156
k = 0.3750 0.1250-0.3750 ( 406 PWs) bands (ev):
7.9472 8.7728 9.4348 10.6531 11.0846 11.5312 11.6271 11.7731
13.2764 14.0657 14.4277 15.1071 22.6733 23.5851 29.4632 29.7417
k = 0.2500 0.2500-0.3750 ( 402 PWs) bands (ev):
8.2427 8.7350 9.4789 9.6766 11.1163 11.2116 11.4666 11.6737
13.4723 14.0572 14.4166 15.2965 25.6081 26.2618 26.3729 26.9674
k =-0.5000 0.1250 0.5000 ( 406 PWs) bands (ev):
8.0298 9.2762 9.3058 10.9280 11.5836 11.6406 11.6809 12.4992
14.1336 14.4832 14.6012 15.9472 19.6221 20.9120 28.8543 29.1093
k =-0.6250 0.2500 0.5000 ( 410 PWs) bands (ev):
8.6431 9.3285 9.8669 10.2600 10.8828 11.4392 11.6021 11.7703
14.1899 14.4808 15.8381 17.1852 21.0294 22.0114 24.8247 25.4485
k = 0.2500 0.5000-0.6250 ( 410 PWs) bands (ev):
8.6431 9.3286 9.8669 10.2600 10.8833 11.4348 11.6043 11.7719
14.1890 14.4817 15.8380 17.1853 21.0294 22.0114 24.8246 25.4486
k = 0.0000 0.3750 0.0000 ( 398 PWs) bands (ev):
6.7716 6.9852 10.3676 10.5081 10.5150 11.0593 11.9729 12.2986
12.3070 12.7899 12.9888 14.7079 31.0775 31.4396 31.9339 31.9344
k =-0.1250 0.5000 0.0000 ( 408 PWs) bands (ev):
8.0876 8.6843 9.6431 10.3753 10.9946 11.6356 11.9196 12.1368
12.7983 12.9964 13.9198 15.1009 26.0278 26.7506 29.3748 29.9570
k = 0.5000 0.0000-0.1250 ( 408 PWs) bands (ev):
8.0877 8.6843 9.6430 10.3746 10.9962 11.6372 11.9135 12.1405
12.7917 13.0043 13.9181 15.1011 26.0278 26.7505 29.3749 29.9574
k =-0.2500 0.6250 0.0000 ( 416 PWs) bands (ev):
8.4241 9.5612 9.7938 10.1843 11.1876 11.2358 11.9168 12.7277
13.3379 14.8471 15.2202 16.5980 21.0220 22.0495 27.7900 28.3285
k = 0.6250 0.0000-0.2500 ( 416 PWs) bands (ev):
8.4243 9.5602 9.7951 10.1837 11.1777 11.2483 11.9131 12.7289
13.3382 14.8487 15.2185 16.5981 21.0220 22.0494 27.7901 28.3286
k =-0.1250 0.6250-0.1250 ( 414 PWs) bands (ev):
8.7096 9.0418 9.9145 10.4428 10.9476 11.3875 12.2079 12.3133
13.3702 14.4231 15.1011 16.6109 23.9297 24.4994 24.7590 25.1609
k = 0.7500-0.2500-0.1250 ( 410 PWs) bands (ev):
8.6867 9.0395 10.2550 10.3795 10.7320 11.6762 11.9598 12.5348
13.7258 14.6512 18.0491 19.0732 20.1878 21.2059 23.5469 24.2293
k =-0.5000 0.3750 0.5000 ( 408 PWs) bands (ev):
9.1831 9.2768 9.8937 10.5010 10.7202 11.1042 11.6904 11.6958
14.4453 14.5178 18.5887 19.5634 20.3455 21.3206 23.4483 24.1301
k = 0.0000 0.6250 0.0000 ( 414 PWs) bands (ev):
8.4929 8.9944 9.6533 11.0391 11.2545 11.2564 11.9486 13.0765
13.0793 13.9760 14.4688 16.0793 26.4879 26.4879 27.0635 27.0635
k =-0.1250 0.7500 0.0000 ( 410 PWs) bands (ev):
8.4240 8.5510 10.0945 10.3952 11.3898 11.6557 12.6205 13.2536
13.5532 14.7278 17.5265 18.5073 22.1925 22.9113 24.7256 25.1906
k = 0.7500 0.0000-0.1250 ( 410 PWs) bands (ev):
8.4244 8.5506 10.0949 10.3947 11.3879 11.6590 12.6188 13.2526
13.5551 14.7276 17.5264 18.5073 22.1925 22.9112 24.7258 25.1907
k = 0.0000 0.8750 0.0000 ( 398 PWs) bands (ev):
8.0407 8.0429 9.8215 9.8845 12.4214 12.4282 12.5926 14.4674
14.4736 14.7008 20.2654 20.7938 22.7339 22.7347 23.0894 23.0894
the Fermi energy is 12.5581 ev
! total energy = -141.83566063 Ry
Harris-Foulkes estimate = -141.83566063 Ry
estimated scf accuracy < 2.0E-12 Ry
total all-electron energy = -2545.618837 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.44123929 Ry
hartree contribution = 8.53034270 Ry
xc contribution = -30.81994374 Ry
ewald contribution = -42.97249830 Ry
one-center paw contrib. = -81.01679558 Ry
smearing contrib. (-TS) = 0.00199499 Ry
total magnetization = -0.00 0.00 2.14 Bohr mag/cell
absolute magnetization = 2.27 Bohr mag/cell
convergence has been achieved in 12 iterations
Writing output data file Fe.save
init_run : 2.73s CPU 2.84s WALL ( 1 calls)
electrons : 36.94s CPU 38.58s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.30s CPU 0.31s WALL ( 1 calls)
potinit : 1.90s CPU 1.93s WALL ( 1 calls)
Called by electrons:
c_bands : 8.60s CPU 9.19s WALL ( 12 calls)
sum_band : 3.94s CPU 4.10s WALL ( 12 calls)
v_of_rho : 0.21s CPU 0.21s WALL ( 13 calls)
newd : 1.98s CPU 2.02s WALL ( 13 calls)
PAW_pot : 24.20s CPU 25.05s WALL ( 13 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.12s WALL ( 1400 calls)
cegterg : 7.88s CPU 8.49s WALL ( 672 calls)
Called by sum_band:
sum_band:bec : 1.75s CPU 1.85s WALL ( 672 calls)
addusdens : 0.97s CPU 1.00s WALL ( 12 calls)
Called by *egterg:
h_psi : 4.42s CPU 4.74s WALL ( 2057 calls)
s_psi : 0.81s CPU 0.87s WALL ( 2057 calls)
g_psi : 0.03s CPU 0.02s WALL ( 1329 calls)
cdiaghg : 1.13s CPU 1.19s WALL ( 2001 calls)
Called by h_psi:
h_psi:pot : 4.38s CPU 4.70s WALL ( 2057 calls)
h_psi:calbec : 0.76s CPU 0.69s WALL ( 2057 calls)
vloc_psi : 2.85s CPU 3.21s WALL ( 2057 calls)
add_vuspsi : 0.77s CPU 0.79s WALL ( 2057 calls)
General routines
calbec : 1.06s CPU 0.99s WALL ( 2729 calls)
fft : 0.08s CPU 0.13s WALL ( 615 calls)
ffts : 0.00s CPU 0.00s WALL ( 100 calls)
fftw : 2.43s CPU 2.78s WALL ( 122420 calls)
interpolate : 0.02s CPU 0.02s WALL ( 100 calls)
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
Parallel routines
fft_scatter : 1.14s CPU 1.24s WALL ( 123135 calls)
PWSCF : 40.74s CPU 42.52s WALL
This run was terminated on: 16: 0:36 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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