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Program PWSCF v.6.1 (svn rev. 13369) starts on 24May2017 at 12:10:58
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
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 CorelUSPBE.RRKJ3.UPF: wavefunction(s) 4P 4P 3D renormalized
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 313 151 55 43773 15409 3373
bravais-lattice index = 4
lattice parameter (alat) = 4.7236 a.u.
unit-cell volume = 912.7192 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 1
number of electrons = 27.00
number of Kohn-Sham states= 36
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Noncollinear calculation with spin-orbit
celldm(1)= 4.723554 celldm(2)= 0.000000 celldm(3)= 10.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 10.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.100000 )
PseudoPot. # 1 for Co read from file:
/home/asmoguno/ESPRESSOs/qe-6.1/pseudo/CorelUSPBE.RRKJ3.UPF
MD5 check sum: 579deec35b208bdb22fbd1b6e1581569
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1193 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
Co 9.00 58.93300 Co( 1.00)
No symmetry found
s frac. trans.
isym = 1 identity
Time Reversal 0
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
the magnetic double point group is C_1 (1) [C_1 (1) ]
using the double point group C_1 (1)
there are 2 classes and 1 irreducible representations
the character table:
E -E
G_2 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.4999999 0.2886751 0.0000000 )
2 Co tau( 2) = ( 0.0000000 0.0000000 0.8078446 )
3 Co tau( 3) = ( 0.4999999 0.2886751 1.6156893 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Co tau( 1) = ( 0.6666666 0.3333333 0.0000000 )
2 Co tau( 2) = ( 0.0000000 0.0000000 0.0807845 )
3 Co tau( 3) = ( 0.6666666 0.3333333 0.1615689 )
number of k points= 16 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0625000
k( 2) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0625000
k( 3) = ( 0.1250000 -0.3608439 0.0000000), wk = 0.0625000
k( 4) = ( 0.1250000 -0.0721688 0.0000000), wk = 0.0625000
k( 5) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0625000
k( 6) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0625000
k( 7) = ( 0.3750000 -0.2165064 0.0000000), wk = 0.0625000
k( 8) = ( 0.3750000 0.0721688 0.0000000), wk = 0.0625000
k( 9) = ( -0.3750000 -0.0721688 0.0000000), wk = 0.0625000
k( 10) = ( -0.3750000 0.2165064 0.0000000), wk = 0.0625000
k( 11) = ( -0.3750000 -0.6495191 0.0000000), wk = 0.0625000
k( 12) = ( -0.3750000 -0.3608439 0.0000000), wk = 0.0625000
k( 13) = ( -0.1250000 0.0721688 0.0000000), wk = 0.0625000
k( 14) = ( -0.1250000 0.3608439 0.0000000), wk = 0.0625000
k( 15) = ( -0.1250000 -0.5051815 0.0000000), wk = 0.0625000
k( 16) = ( -0.1250000 -0.2165064 0.0000000), wk = 0.0625000
cryst. coord.
k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0625000
k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000
k( 3) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0625000
k( 4) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0625000
k( 5) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0625000
k( 6) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0625000
k( 7) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0625000
k( 8) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0625000
k( 9) = ( -0.3750000 0.1250000 0.0000000), wk = 0.0625000
k( 10) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0625000
k( 11) = ( -0.3750000 -0.3750000 0.0000000), wk = 0.0625000
k( 12) = ( -0.3750000 -0.1250000 0.0000000), wk = 0.0625000
k( 13) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0625000
k( 14) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0625000
k( 15) = ( -0.1250000 -0.3750000 0.0000000), wk = 0.0625000
k( 16) = ( -0.1250000 -0.1250000 0.0000000), wk = 0.0625000
Dense grid: 43773 G-vectors FFT dimensions: ( 24, 24, 216)
Smooth grid: 15409 G-vectors FFT dimensions: ( 15, 15, 160)
Estimated max dynamical RAM per process > 53.76MB
Generating pointlists ...
new r_m : 0.4096 (alat units) 1.9347 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000023 0.000000
-----------
Spin angles Theta, Phi (degree) = 90.0000 0.0000
-----------
The potential is recalculated from file :
/home/asmoguno/ESPRESSOs/qe-6.1/tempdir/par.save/charge-density.dat
negative rho (up, down): 1.071E-02 4.332E-01
Starting wfc are 54 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 10.1 secs
Computing kpt #: 2
total cpu time spent up to now is 16.0 secs
Computing kpt #: 3
total cpu time spent up to now is 21.7 secs
Computing kpt #: 4
total cpu time spent up to now is 28.9 secs
Computing kpt #: 5
total cpu time spent up to now is 34.7 secs
Computing kpt #: 6
total cpu time spent up to now is 40.7 secs
Computing kpt #: 7
total cpu time spent up to now is 45.9 secs
Computing kpt #: 8
total cpu time spent up to now is 51.8 secs
Computing kpt #: 9
total cpu time spent up to now is 57.5 secs
Computing kpt #: 10
total cpu time spent up to now is 63.4 secs
Computing kpt #: 11
total cpu time spent up to now is 69.5 secs
Computing kpt #: 12
total cpu time spent up to now is 75.2 secs
Computing kpt #: 13
total cpu time spent up to now is 82.3 secs
Computing kpt #: 14
total cpu time spent up to now is 88.2 secs
Computing kpt #: 15
total cpu time spent up to now is 94.0 secs
Computing kpt #: 16
total cpu time spent up to now is 100.3 secs
ethr = 1.00E-14, avg # of iterations = 24.5
total cpu time spent up to now is 100.3 secs
End of band structure calculation
------
eband, Ef (eV) = -75.5059287216436 -0.454721315571854
------
k = 0.1250 0.2165 0.0000 ( 1914 PWs) bands (ev):
-6.9970 -6.9920 -5.3056 -5.0767 -4.7022 -3.8959 -3.8093 -3.6369
-3.5067 -3.3202 -3.2279 -3.0631 -2.7051 -2.6558 -2.5299 -2.2414
-2.2067 -2.1894 -2.1603 -2.0038 -1.9356 -1.8880 -1.6285 -1.5057
-1.3918 -1.2342 -0.7803 -0.7105 -0.6419 -0.2991 -0.2598 0.0618
0.2269 0.3397 0.6330 1.4701
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0042 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.5052 0.0000 ( 1940 PWs) bands (ev):
-5.1172 -5.0822 -4.7040 -4.1989 -4.1060 -4.0779 -3.7439 -3.6912
-3.3497 -3.1789 -3.0095 -2.7451 -2.7222 -2.5472 -2.3493 -2.1598
-1.8760 -1.8385 -1.7438 -1.6564 -1.3279 -1.2915 -1.2303 -0.9852
-0.5550 -0.3917 0.3014 0.3501 0.5322 0.7144 0.7300 1.8499
1.9692 2.5706 3.7393 4.2602
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0825 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.3608 0.0000 ( 1898 PWs) bands (ev):
-5.6265 -5.3483 -4.9263 -4.4856 -4.0431 -4.0141 -3.9545 -3.5829
-3.3619 -3.0987 -3.0794 -2.9575 -2.8517 -2.5894 -2.5026 -2.4284
-2.3351 -1.9064 -1.8741 -1.7965 -1.7175 -1.6047 -1.5173 -1.3239
-1.1659 -0.9090 -0.4971 -0.4199 -0.3183 0.1821 0.3937 0.4615
0.7316 1.0081 2.0661 2.8350
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.8485 0.1328 0.0003 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.0722 0.0000 ( 1935 PWs) bands (ev):
-7.9942 -7.9526 -6.0663 -5.9546 -5.2526 -4.3738 -3.6639 -3.5155
-3.3595 -3.1469 -3.0396 -2.9944 -2.9525 -2.6938 -2.5954 -2.4279
-2.4065 -2.0071 -1.9300 -1.8717 -1.7373 -1.7174 -1.6207 -1.3452
-1.1659 -1.1434 -1.0549 -0.9151 -0.7980 -0.7920 -0.6647 -0.2851
-0.1013 0.2545 0.5868 0.7304
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0010 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.3608 0.0000 ( 1940 PWs) bands (ev):
-5.1168 -5.0822 -4.7042 -4.1987 -4.1062 -4.0782 -3.7444 -3.6930
-3.3490 -3.1848 -3.0001 -2.7384 -2.7259 -2.5469 -2.3487 -2.1623
-1.8861 -1.8353 -1.7396 -1.6557 -1.3352 -1.3018 -1.2166 -0.9829
-0.5499 -0.3968 0.3026 0.3491 0.5324 0.7138 0.7304 1.8497
1.9695 2.5706 3.7395 4.2601
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0833 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.6495 0.0000 ( 1936 PWs) bands (ev):
-4.7844 -4.5621 -4.3641 -4.0294 -3.9806 -3.6554 -3.3532 -3.2943
-3.2487 -3.1787 -3.0244 -2.9406 -2.7447 -2.7287 -2.5443 -2.2875
-2.2000 -1.9834 -1.9079 -1.8766 -1.4802 -1.4355 -1.3475 -1.3255
-1.2513 -0.5802 0.2110 0.2607 0.4093 0.5484 3.4570 4.2713
4.3129 4.6030 5.0920 5.1793
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2165 0.0000 ( 1928 PWs) bands (ev):
-5.5083 -5.1547 -4.8830 -4.8124 -4.3058 -4.1100 -4.0173 -3.4933
-3.4378 -3.1262 -3.0063 -2.8131 -2.6949 -2.3577 -2.3008 -2.1794
-1.7503 -1.6900 -1.5976 -1.4723 -1.3938 -1.3337 -1.3248 -1.0732
-0.9679 -0.4855 -0.2840 -0.2604 0.3536 0.4418 0.4641 0.6116
0.6908 0.7211 2.6230 3.1991
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.7336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.0722 0.0000 ( 1898 PWs) bands (ev):
-5.6264 -5.3483 -4.9261 -4.4861 -4.0432 -4.0139 -3.9549 -3.5842
-3.3631 -3.1016 -3.0781 -2.9492 -2.8545 -2.5897 -2.4813 -2.4480
-2.3351 -1.9082 -1.8769 -1.7992 -1.7133 -1.6029 -1.5189 -1.3210
-1.1678 -0.9106 -0.4930 -0.4251 -0.3177 0.1830 0.3950 0.4622
0.7310 1.0074 2.0662 2.8349
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.8101 0.1610 0.0003 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.3750-0.0722 0.0000 ( 1898 PWs) bands (ev):
-5.6264 -5.3483 -4.9261 -4.4861 -4.0432 -4.0139 -3.9549 -3.5842
-3.3631 -3.1016 -3.0781 -2.9492 -2.8546 -2.5897 -2.4813 -2.4480
-2.3351 -1.9083 -1.8769 -1.7992 -1.7133 -1.6029 -1.5189 -1.3210
-1.1678 -0.9106 -0.4930 -0.4251 -0.3177 0.1830 0.3950 0.4622
0.7310 1.0074 2.0662 2.8349
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.8101 0.1610 0.0003 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.3750 0.2165 0.0000 ( 1928 PWs) bands (ev):
-5.5083 -5.1547 -4.8830 -4.8124 -4.3058 -4.1100 -4.0173 -3.4933
-3.4378 -3.1262 -3.0063 -2.8131 -2.6949 -2.3577 -2.3008 -2.1794
-1.7503 -1.6900 -1.5976 -1.4724 -1.3938 -1.3337 -1.3248 -1.0732
-0.9679 -0.4855 -0.2840 -0.2604 0.3536 0.4418 0.4642 0.6116
0.6908 0.7211 2.6230 3.1991
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.7336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.3750-0.6495 0.0000 ( 1936 PWs) bands (ev):
-4.7844 -4.5621 -4.3641 -4.0294 -3.9806 -3.6554 -3.3532 -3.2943
-3.2487 -3.1788 -3.0244 -2.9406 -2.7447 -2.7287 -2.5443 -2.2875
-2.2000 -1.9834 -1.9079 -1.8766 -1.4802 -1.4355 -1.3475 -1.3255
-1.2513 -0.5802 0.2110 0.2607 0.4093 0.5484 3.4570 4.2713
4.3129 4.6030 5.0920 5.1793
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.3750-0.3608 0.0000 ( 1940 PWs) bands (ev):
-5.1168 -5.0822 -4.7042 -4.1987 -4.1062 -4.0782 -3.7444 -3.6930
-3.3490 -3.1848 -3.0000 -2.7384 -2.7259 -2.5469 -2.3487 -2.1623
-1.8861 -1.8353 -1.7396 -1.6557 -1.3352 -1.3018 -1.2166 -0.9829
-0.5499 -0.3968 0.3026 0.3491 0.5324 0.7138 0.7304 1.8497
1.9695 2.5706 3.7395 4.2601
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0833 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.1250 0.0722 0.0000 ( 1935 PWs) bands (ev):
-7.9942 -7.9526 -6.0663 -5.9546 -5.2526 -4.3738 -3.6639 -3.5156
-3.3595 -3.1469 -3.0396 -2.9944 -2.9525 -2.6938 -2.5954 -2.4279
-2.4065 -2.0071 -1.9300 -1.8717 -1.7373 -1.7174 -1.6207 -1.3452
-1.1659 -1.1434 -1.0549 -0.9152 -0.7979 -0.7920 -0.6647 -0.2851
-0.1013 0.2545 0.5868 0.7304
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0010 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.1250 0.3608 0.0000 ( 1898 PWs) bands (ev):
-5.6265 -5.3483 -4.9263 -4.4856 -4.0431 -4.0141 -3.9545 -3.5829
-3.3619 -3.0987 -3.0794 -2.9575 -2.8517 -2.5894 -2.5026 -2.4284
-2.3351 -1.9064 -1.8741 -1.7965 -1.7175 -1.6047 -1.5173 -1.3239
-1.1659 -0.9090 -0.4971 -0.4199 -0.3183 0.1821 0.3937 0.4615
0.7316 1.0081 2.0661 2.8350
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.8485 0.1328 0.0003 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.1250-0.5052 0.0000 ( 1940 PWs) bands (ev):
-5.1172 -5.0822 -4.7040 -4.1989 -4.1060 -4.0779 -3.7439 -3.6912
-3.3497 -3.1789 -3.0095 -2.7451 -2.7222 -2.5472 -2.3493 -2.1598
-1.8760 -1.8385 -1.7438 -1.6564 -1.3279 -1.2915 -1.2303 -0.9852
-0.5550 -0.3917 0.3014 0.3501 0.5322 0.7144 0.7300 1.8499
1.9692 2.5706 3.7393 4.2602
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0825 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.1250-0.2165 0.0000 ( 1914 PWs) bands (ev):
-6.9970 -6.9920 -5.3056 -5.0767 -4.7022 -3.8959 -3.8093 -3.6369
-3.5067 -3.3202 -3.2279 -3.0631 -2.7051 -2.6558 -2.5299 -2.2414
-2.2067 -2.1893 -2.1603 -2.0038 -1.9356 -1.8880 -1.6285 -1.5057
-1.3918 -1.2342 -0.7803 -0.7105 -0.6419 -0.2991 -0.2598 0.0618
0.2269 0.3397 0.6330 1.4701
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0042 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is -0.4547 ev
Writing output data file par.save
init_run : 3.38s CPU 3.77s WALL ( 1 calls)
electrons : 95.28s CPU 96.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.05s CPU 0.05s WALL ( 16 calls)
wfcinit:wfcr : 5.20s CPU 5.25s WALL ( 16 calls)
potinit : 0.41s CPU 0.44s WALL ( 1 calls)
Called by electrons:
c_bands : 95.28s CPU 96.29s WALL ( 1 calls)
v_of_rho : 0.32s CPU 0.33s WALL ( 1 calls)
v_h : 0.01s CPU 0.01s WALL ( 1 calls)
v_xc : 0.31s CPU 0.32s WALL ( 1 calls)
newd : 1.76s CPU 2.11s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 16 calls)
cegterg : 87.92s CPU 88.85s WALL ( 31 calls)
Called by sum_band:
Called by *egterg:
h_psi : 58.39s CPU 58.93s WALL ( 439 calls)
s_psi : 5.66s CPU 5.70s WALL ( 439 calls)
g_psi : 1.02s CPU 1.03s WALL ( 392 calls)
cdiaghg : 3.59s CPU 3.64s WALL ( 408 calls)
cegterg:over : 9.36s CPU 9.43s WALL ( 392 calls)
cegterg:upda : 7.05s CPU 7.08s WALL ( 392 calls)
cegterg:last : 6.21s CPU 6.24s WALL ( 113 calls)
Called by h_psi:
h_psi:pot : 57.85s CPU 58.38s WALL ( 439 calls)
h_psi:calbec : 5.10s CPU 5.15s WALL ( 439 calls)
vloc_psi : 47.37s CPU 47.78s WALL ( 439 calls)
add_vuspsi : 5.38s CPU 5.46s WALL ( 439 calls)
General routines
calbec : 5.10s CPU 5.14s WALL ( 439 calls)
fft : 0.16s CPU 0.17s WALL ( 31 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 34.16s CPU 34.39s WALL ( 49364 calls)
interpolate : 0.03s CPU 0.03s WALL ( 4 calls)
davcio : 0.00s CPU 0.05s WALL ( 32 calls)
Parallel routines
fft_scatter : 3.45s CPU 3.54s WALL ( 49399 calls)
PWSCF : 1m39.54s CPU 1m53.81s WALL
This run was terminated on: 12:12:52 24May2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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