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|
Program PWSCF v.4.1a starts ...
Today is 10Jul2009 at 18:10:19
Parallel version (MPI)
Number of processors in use: 1
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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
Waiting for input...
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 27 npp = 27 ncplane = 729
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 27 475 6735 15 151 1243 61 307
Generating pointlists ...
new r_m : 0.2917
bravais-lattice index = 2
lattice parameter (a_0) = 6.7300 a.u.
unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
celldm(1)= 6.730000 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 a_0)
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/a_0)
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 Cu read from file Cu.pz-d-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 59 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250
k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125
k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125
k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500
k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500
k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0312500
k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0312500
k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500
k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250
k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0078125
k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0312500
k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500
k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0312500
k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250
k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0078125
k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0312500
k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0156250
k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062
k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250
k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0312500
k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0156250
k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0156250
k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500
k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0156250
k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0078125
k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0039062
k( 30) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062
k( 31) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0156250
k( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0156250
k( 33) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0156250
k( 34) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0156250
k( 35) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0156250
k( 36) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125
k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0039062
k( 38) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0156250
k( 39) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0156250
k( 40) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0156250
k( 41) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0078125
k( 42) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0039062
k( 43) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0156250
k( 44) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0078125
k( 45) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 46) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0156250
k( 47) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0156250
k( 48) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0312500
k( 49) = ( 0.8750000 0.6250000 -0.3750000), wk = 0.0312500
k( 50) = ( -0.2500000 0.7500000 0.5000000), wk = 0.0312500
k( 51) = ( -0.2500000 1.0000000 0.7500000), wk = 0.0156250
k( 52) = ( 1.0000000 0.7500000 -0.2500000), wk = 0.0156250
k( 53) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500
k( 54) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500
k( 55) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0156250
k( 56) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0156250
k( 57) = ( -1.0000000 0.0000000 -0.2500000), wk = 0.0078125
k( 58) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0078125
k( 59) = ( -1.0000000 0.0000000 -0.5000000), wk = 0.0078125
G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.10 Mb ( 338, 20)
NL pseudopotentials 0.03 Mb ( 169, 13)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.05 Mb ( 6735)
G-vector shells 0.00 Mb ( 118)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.41 Mb ( 338, 80)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.01 Mb ( 13, 2, 20)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Initial potential from superposition of free atoms
starting charge 10.99968, renormalised to 11.00000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.993053
magnetization : 4.996526 0.000000 0.000000
magnetization/charge: 0.500000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 4.996526 90.000000 0.000000
==============================================================================
Starting wfc are 12 atomic + 8 random wfc
total cpu time spent up to now is 1.42 secs
per-process dynamical memory: 14.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.534975
magnetization : 2.371907 0.000000 0.000000
magnetization/charge: 0.248759 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.371907 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 5.34 secs
total energy = -87.34572418 Ry
Harris-Foulkes estimate = -87.48173415 Ry
estimated scf accuracy < 0.86901444 Ry
total magnetization = 1.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 1.35 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.90E-03, avg # of iterations = 2.2
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.751793
magnetization : 1.566642 0.000000 0.000000
magnetization/charge: 0.160652 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 1.566642 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 7.49 secs
total energy = -87.71580467 Ry
Harris-Foulkes estimate = -87.94173032 Ry
estimated scf accuracy < 0.77410779 Ry
total magnetization = 0.15 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.22 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.04E-03, avg # of iterations = 1.1
negative rho (up, down): 0.000E+00 0.508E-04
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.858987
magnetization : -0.072052 0.000000 0.000000
magnetization/charge: -0.007308 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.072052 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 9.33 secs
total energy = -87.82273457 Ry
Harris-Foulkes estimate = -87.79539852 Ry
estimated scf accuracy < 0.06710278 Ry
total magnetization = 0.22 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.31 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.10E-04, avg # of iterations = 2.0
negative rho (up, down): 0.334E-05 0.508E-04
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.811401
magnetization : -0.112193 0.000000 0.000000
magnetization/charge: -0.011435 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.112193 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 11.45 secs
total energy = -87.83585878 Ry
Harris-Foulkes estimate = -87.84568066 Ry
estimated scf accuracy < 0.01986698 Ry
total magnetization = -0.03 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.81E-04, avg # of iterations = 1.3
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.812740
magnetization : 0.014861 0.000000 0.000000
magnetization/charge: 0.001514 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.014861 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 13.31 secs
total energy = -87.84026454 Ry
Harris-Foulkes estimate = -87.84018616 Ry
estimated scf accuracy < 0.00018702 Ry
total magnetization = -0.03 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-06, avg # of iterations = 2.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813299
magnetization : 0.006938 0.000000 0.000000
magnetization/charge: 0.000707 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.006938 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 15.47 secs
total energy = -87.84038532 Ry
Harris-Foulkes estimate = -87.84037686 Ry
estimated scf accuracy < 0.00000928 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.44E-08, avg # of iterations = 1.3
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813850
magnetization : -0.000412 0.000000 0.000000
magnetization/charge: -0.000042 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000412 90.000000 180.000000
==============================================================================
total cpu time spent up to now is 17.34 secs
total energy = -87.84038822 Ry
Harris-Foulkes estimate = -87.84038779 Ry
estimated scf accuracy < 0.00000166 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 2.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813855
magnetization : -0.000103 0.000000 0.000000
magnetization/charge: -0.000010 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000103 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 19.38 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9899 4.9909 11.2119 11.2119 11.2119 11.2122 11.2122 11.2122
12.1015 12.1015 12.1018 12.1018 38.8589 38.8601 41.0132 41.0132
41.0132 41.0142 41.0142 41.0142
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5706 5.5717 11.0970 11.0973 11.3137 11.3137 11.3140 11.3140
12.0711 12.0711 12.0714 12.0714 34.2721 34.2731 39.2711 39.2723
39.7092 39.7092 39.7101 39.7101
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1555 7.1565 10.9621 10.9625 11.3820 11.3820 11.3823 11.3823
12.1937 12.1937 12.1940 12.1940 27.5296 27.5305 38.3745 38.3745
38.3754 38.3754 38.4648 38.4661
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7622 8.7629 11.2521 11.2521 11.2524 11.2524 11.7761 11.7768
12.5424 12.5424 12.5426 12.5426 21.8073 21.8081 37.4521 37.4534
37.7379 37.7379 37.7387 37.7387
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1193 9.1199 11.1773 11.1773 11.1776 11.1776 12.7172 12.7172
12.7175 12.7175 13.4635 13.4646 18.6469 18.6476 37.0195 37.0208
37.6118 37.6118 37.6127 37.6127
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7617 5.7627 10.9830 10.9833 11.4051 11.4051 11.4054 11.4054
11.9006 11.9009 12.1874 12.1877 36.7465 36.7465 36.7475 36.7475
36.7674 36.7685 38.6737 38.6747
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0143 7.0153 10.7592 10.7596 11.4423 11.4426 11.5633 11.5636
11.9840 11.9843 12.3196 12.3199 30.0795 30.0805 34.8366 34.8375
36.4459 36.4470 38.9421 38.9431
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7312 8.7321 10.8358 10.8363 11.1912 11.1915 11.4997 11.5000
12.6050 12.6053 12.8155 12.8159 23.9451 23.9460 34.0870 34.0879
34.9382 34.9393 36.6381 36.6390
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3901 9.3907 10.9732 10.9736 11.3805 11.3808 11.6282 11.6287
12.7293 12.7296 14.6434 14.6442 19.3254 19.3261 32.8144 32.8154
34.6299 34.6309 36.4062 36.4072
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3178 9.3184 11.0467 11.0471 11.3797 11.3800 11.4897 11.4903
12.4960 12.4963 14.0604 14.0610 20.5869 20.5877 31.5898 31.5908
36.5326 36.5335 37.3108 37.3119
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2145 8.2154 10.8164 10.8168 11.2661 11.2665 11.5179 11.5183
12.0425 12.0428 12.8330 12.8334 25.8884 25.8893 31.4959 31.4969
39.3191 39.3202 39.7098 39.7107
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4953 6.4963 10.9085 10.9089 11.4022 11.4025 11.4844 11.4847
11.8805 11.8809 12.2899 12.2903 32.0426 32.0435 32.7831 32.7841
41.5259 41.5271 42.4821 43.1470
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7947 7.7957 10.4446 10.4450 11.6422 11.6427 11.9304 11.9304
11.9307 11.9307 12.3966 12.3969 32.3403 32.3403 32.3412 32.3412
33.7605 33.7616 34.5459 34.5470
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0258 9.0266 10.2437 10.2441 11.4595 11.4599 12.0304 12.0307
12.6335 12.6338 12.9942 12.9946 26.9796 26.9805 30.3547 30.3556
31.0989 31.0999 35.0382 35.0392
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7741 9.7746 10.3372 10.3377 11.2737 11.2741 11.9055 11.9058
12.7610 12.7613 15.5345 15.5352 21.6028 21.6037 27.6763 27.6772
31.3024 31.3033 35.1339 35.1349
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0262 10.0267 10.5347 10.5352 11.0775 11.0779 11.8007 11.8010
12.5181 12.5184 16.7780 16.7788 20.0957 20.0965 26.0436 26.0445
32.9722 32.9731 35.8425 35.8435
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6303 9.6310 10.6867 10.6872 10.9041 10.9045 11.7536 11.7539
12.1034 12.1037 14.2122 14.2127 24.5985 24.5994 26.0264 26.0273
35.8998 35.9007 37.3879 37.3890
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2115 9.2121 9.9259 9.9263 12.5651 12.5651 12.5653 12.5653
12.6088 12.6091 13.2897 13.2906 26.4724 26.4733 29.3001 29.3001
29.3010 29.3010 33.3091 33.3101
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4573 9.4579 9.8804 9.8809 12.2120 12.2124 12.4812 12.4815
12.8063 12.8065 15.9154 15.9163 23.7244 23.7252 25.2531 25.2540
29.0133 29.0143 34.1901 34.1910
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8690 9.8695 10.1175 10.1180 11.5170 11.5175 12.2489 12.2492
12.6607 12.6610 19.0080 19.0089 20.5166 20.5175 22.9156 22.9164
30.3249 30.3258 34.7843 34.7852
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2659 9.2664 9.7169 9.7174 12.6975 12.6978 12.8721 12.8721
12.8723 12.8723 16.0642 16.0652 22.1120 22.1127 28.1798 28.1798
28.1807 28.1807 32.9248 32.9258
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3848 8.3857 10.5343 10.5347 11.2125 11.2129 11.9396 11.9399
11.9924 11.9927 12.8708 12.8711 28.3801 28.3810 29.1683 29.1693
34.7034 34.7044 39.7252 39.7262
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6573 9.6580 10.6135 10.6140 10.9350 10.9353 11.8099 11.8102
12.4702 12.4705 14.3853 14.3859 22.9175 22.9183 28.5926 28.5935
31.6517 31.6526 39.6660 39.6670
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8975 9.8980 10.5965 10.5970 11.1684 11.1689 11.6977 11.6981
12.6585 12.6588 16.6932 16.6941 19.1456 19.1463 29.3157 29.3167
29.7922 29.7931 39.3670 39.3680
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6203 9.6210 10.1239 10.1243 11.4255 11.4259 12.4031 12.4034
12.5612 12.5615 14.7941 14.7948 25.8719 25.8729 26.6518 26.6528
27.2677 27.2685 37.8998 37.9009
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
10.0009 10.0014 10.2738 10.2742 11.1333 11.1337 12.1349 12.1352
12.7444 12.7447 18.0200 18.0208 21.2274 21.2283 24.7958 24.7967
27.1031 27.1040 39.0192 39.0202
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2798 10.2803 10.4647 10.4651 10.7104 10.7108 12.0136 12.0140
12.5653 12.5656 17.1293 17.1300 21.9670 21.9679 24.2086 24.2095
28.8756 28.8765 40.2133 40.2143
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.6008 9.6013 9.9541 9.9545 11.8938 11.8942 12.4337 12.4340
12.8723 12.8726 17.7247 17.7257 22.3938 22.3946 24.9307 24.9316
26.0249 26.0258 37.2961 37.2971
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0366 10.0372 10.6870 10.6870 10.6874 10.6874 12.0681 12.0684
12.8727 12.8730 20.9532 20.9532 20.9541 20.9541 23.1352 23.1361
24.0560 24.0568 44.6548 44.6548
k = 0.2500 0.0000 0.0000 ( 165 PWs) bands (ev):
5.7617 5.7627 10.9830 10.9833 11.4051 11.4051 11.4054 11.4054
11.9006 11.9009 12.1874 12.1877 36.7465 36.7465 36.7475 36.7475
36.7674 36.7685 38.6737 38.6747
k = 0.3750-0.1250-0.1250 ( 160 PWs) bands (ev):
7.0143 7.0153 10.7592 10.7596 11.4423 11.4426 11.5633 11.5636
11.9840 11.9843 12.3196 12.3199 30.0795 30.0805 34.8366 34.8375
36.4459 36.4470 38.9421 38.9431
k = 0.5000-0.2500-0.2500 ( 158 PWs) bands (ev):
8.7312 8.7321 10.8358 10.8363 11.1912 11.1915 11.4997 11.5000
12.6050 12.6053 12.8155 12.8159 23.9451 23.9460 34.0870 34.0879
34.9382 34.9393 36.6381 36.6390
k =-0.3750 0.6250 0.6250 ( 163 PWs) bands (ev):
9.3901 9.3907 10.9732 10.9736 11.3805 11.3808 11.6282 11.6287
12.7293 12.7296 14.6434 14.6442 19.3254 19.3261 32.8144 32.8154
34.6299 34.6309 36.4062 36.4072
k =-0.2500 0.5000 0.5000 ( 161 PWs) bands (ev):
9.3178 9.3184 11.0467 11.0471 11.3797 11.3800 11.4897 11.4903
12.4960 12.4963 14.0604 14.0610 20.5869 20.5877 31.5898 31.5908
36.5326 36.5335 37.3108 37.3119
k =-0.1250 0.3750 0.3750 ( 159 PWs) bands (ev):
8.2145 8.2154 10.8164 10.8168 11.2661 11.2665 11.5179 11.5183
12.0425 12.0428 12.8330 12.8334 25.8884 25.8893 31.4959 31.4969
39.3191 39.3202 39.7098 39.7107
k = 0.0000 0.2500 0.2500 ( 160 PWs) bands (ev):
6.4953 6.4963 10.9085 10.9089 11.4022 11.4025 11.4844 11.4847
11.8805 11.8809 12.2899 12.2903 32.0426 32.0435 32.7831 32.7841
41.5259 41.5271 42.4821 43.1469
k = 0.5000 0.0000 0.0000 ( 165 PWs) bands (ev):
7.7947 7.7957 10.4446 10.4450 11.6422 11.6427 11.9304 11.9304
11.9307 11.9307 12.3966 12.3969 32.3403 32.3403 32.3412 32.3412
33.7605 33.7616 34.5459 34.5470
k = 0.6250-0.1250-0.1250 ( 162 PWs) bands (ev):
9.0258 9.0266 10.2437 10.2441 11.4595 11.4599 12.0304 12.0307
12.6335 12.6338 12.9942 12.9946 26.9796 26.9805 30.3547 30.3556
31.0989 31.0999 35.0382 35.0392
k =-0.2500 0.7500 0.7500 ( 158 PWs) bands (ev):
9.7741 9.7746 10.3372 10.3377 11.2737 11.2741 11.9055 11.9058
12.7610 12.7613 15.5345 15.5352 21.6028 21.6037 27.6763 27.6772
31.3024 31.3033 35.1339 35.1349
k =-0.1250 0.6250 0.6250 ( 162 PWs) bands (ev):
10.0262 10.0267 10.5347 10.5352 11.0775 11.0779 11.8007 11.8010
12.5181 12.5184 16.7780 16.7788 20.0957 20.0965 26.0436 26.0445
32.9722 32.9731 35.8425 35.8435
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
9.6303 9.6310 10.6867 10.6872 10.9041 10.9045 11.7536 11.7539
12.1034 12.1037 14.2122 14.2127 24.5985 24.5994 26.0264 26.0273
35.8998 35.9007 37.3879 37.3890
k = 0.7500 0.0000 0.0000 ( 162 PWs) bands (ev):
9.2115 9.2121 9.9259 9.9263 12.5651 12.5651 12.5653 12.5653
12.6088 12.6091 13.2897 13.2906 26.4724 26.4733 29.3001 29.3001
29.3010 29.3010 33.3091 33.3101
k =-0.1250 0.8750 0.8750 ( 164 PWs) bands (ev):
9.4573 9.4579 9.8804 9.8809 12.2120 12.2124 12.4812 12.4815
12.8063 12.8065 15.9154 15.9163 23.7244 23.7252 25.2531 25.2540
29.0133 29.0143 34.1901 34.1910
k = 0.0000 0.7500 0.7500 ( 168 PWs) bands (ev):
9.8690 9.8695 10.1175 10.1180 11.5170 11.5175 12.2489 12.2492
12.6607 12.6610 19.0080 19.0089 20.5166 20.5175 22.9156 22.9164
30.3249 30.3258 34.7843 34.7852
k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
9.2659 9.2664 9.7169 9.7174 12.6975 12.6978 12.8721 12.8721
12.8723 12.8723 16.0642 16.0652 22.1120 22.1127 28.1798 28.1798
28.1807 28.1807 32.9248 32.9258
k = 0.5000 0.0000-0.2500 ( 156 PWs) bands (ev):
8.3848 8.3857 10.5343 10.5347 11.2125 11.2129 11.9396 11.9399
11.9924 11.9927 12.8708 12.8711 28.3801 28.3810 29.1683 29.1693
34.7034 34.7044 39.7252 39.7262
k = 0.0000-0.2500 0.5000 ( 156 PWs) bands (ev):
8.3848 8.3857 10.5343 10.5347 11.2125 11.2129 11.9396 11.9399
11.9924 11.9927 12.8708 12.8711 28.3801 28.3810 29.1683 29.1693
34.7034 34.7044 39.7252 39.7262
k =-0.3750 0.8750 0.6250 ( 161 PWs) bands (ev):
9.6573 9.6580 10.6135 10.6140 10.9350 10.9353 11.8099 11.8102
12.4702 12.4705 14.3853 14.3859 22.9175 22.9183 28.5926 28.5935
31.6517 31.6526 39.6660 39.6670
k = 0.8750 0.6250-0.3750 ( 161 PWs) bands (ev):
9.6573 9.6580 10.6135 10.6140 10.9350 10.9353 11.8099 11.8102
12.4702 12.4705 14.3853 14.3859 22.9175 22.9183 28.5926 28.5935
31.6517 31.6526 39.6660 39.6670
k =-0.2500 0.7500 0.5000 ( 164 PWs) bands (ev):
9.8975 9.8980 10.5965 10.5970 11.1684 11.1688 11.6977 11.6981
12.6585 12.6588 16.6932 16.6941 19.1456 19.1463 29.3157 29.3167
29.7922 29.7931 39.3670 39.3680
k =-0.2500 1.0000 0.7500 ( 166 PWs) bands (ev):
9.6203 9.6210 10.1239 10.1243 11.4255 11.4259 12.4031 12.4034
12.5612 12.5615 14.7941 14.7948 25.8719 25.8729 26.6518 26.6528
27.2677 27.2685 37.8998 37.9009
k = 1.0000 0.7500-0.2500 ( 166 PWs) bands (ev):
9.6203 9.6210 10.1239 10.1243 11.4255 11.4259 12.4031 12.4034
12.5612 12.5615 14.7941 14.7948 25.8719 25.8729 26.6518 26.6528
27.2677 27.2685 37.8998 37.9009
k =-0.1250 0.8750 0.6250 ( 161 PWs) bands (ev):
10.0009 10.0014 10.2738 10.2742 11.1333 11.1337 12.1349 12.1352
12.7444 12.7447 18.0200 18.0208 21.2274 21.2283 24.7958 24.7967
27.1031 27.1040 39.0192 39.0202
k = 0.8750 0.6250-0.1250 ( 161 PWs) bands (ev):
10.0009 10.0014 10.2738 10.2742 11.1333 11.1337 12.1349 12.1352
12.7444 12.7447 18.0200 18.0208 21.2274 21.2283 24.7958 24.7967
27.1031 27.1040 39.0192 39.0202
k = 0.0000 0.7500 0.5000 ( 158 PWs) bands (ev):
10.2798 10.2803 10.4647 10.4651 10.7104 10.7108 12.0136 12.0140
12.5653 12.5656 17.1293 17.1300 21.9670 21.9679 24.2086 24.2095
28.8756 28.8765 40.2133 40.2143
k = 0.7500 0.5000 0.0000 ( 158 PWs) bands (ev):
10.2798 10.2803 10.4647 10.4651 10.7104 10.7108 12.0136 12.0140
12.5653 12.5656 17.1293 17.1300 21.9670 21.9679 24.2086 24.2095
28.8756 28.8765 40.2133 40.2143
k =-1.0000 0.0000-0.2500 ( 164 PWs) bands (ev):
9.6008 9.6013 9.9541 9.9545 11.8938 11.8942 12.4337 12.4340
12.8723 12.8726 17.7247 17.7257 22.3938 22.3946 24.9307 24.9316
26.0249 26.0258 37.2961 37.2971
k = 0.0000-0.2500-1.0000 ( 164 PWs) bands (ev):
9.6008 9.6013 9.9541 9.9545 11.8938 11.8942 12.4337 12.4340
12.8723 12.8726 17.7247 17.7257 22.3938 22.3946 24.9307 24.9316
26.0249 26.0258 37.2961 37.2971
k =-1.0000 0.0000-0.5000 ( 156 PWs) bands (ev):
10.0366 10.0372 10.6870 10.6870 10.6874 10.6874 12.0681 12.0684
12.8727 12.8730 20.9532 20.9532 20.9541 20.9541 23.1352 23.1361
24.0560 24.0568 44.6548 44.6548
the Fermi energy is 14.4913 ev
! total energy = -87.84038898 Ry
Harris-Foulkes estimate = -87.84038896 Ry
estimated scf accuracy < 3.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24914238 Ry
hartree contribution = 18.89883846 Ry
xc contribution = -14.05780514 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00013861 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 8 iterations
Writing output data file cu.save
PWSCF : 19.60s CPU time, 20.30s wall time
init_run : 1.37s CPU
electrons : 17.96s CPU
Called by init_run:
wfcinit : 0.60s CPU
potinit : 0.03s CPU
Called by electrons:
c_bands : 14.35s CPU ( 8 calls, 1.794 s avg)
sum_band : 3.00s CPU ( 8 calls, 0.375 s avg)
v_of_rho : 0.11s CPU ( 9 calls, 0.012 s avg)
newd : 0.28s CPU ( 9 calls, 0.032 s avg)
mix_rho : 0.08s CPU ( 8 calls, 0.010 s avg)
Called by c_bands:
init_us_2 : 0.10s CPU ( 1003 calls, 0.000 s avg)
cegterg : 14.10s CPU ( 472 calls, 0.030 s avg)
Called by *egterg:
h_psi : 10.08s CPU ( 1554 calls, 0.006 s avg)
s_psi : 0.18s CPU ( 1554 calls, 0.000 s avg)
g_psi : 0.26s CPU ( 1023 calls, 0.000 s avg)
cdiaghg : 2.41s CPU ( 1495 calls, 0.002 s avg)
Called by h_psi:
add_vuspsi : 0.21s CPU ( 1554 calls, 0.000 s avg)
General routines
calbec : 0.28s CPU ( 2026 calls, 0.000 s avg)
cft3s : 8.80s CPU ( 111330 calls, 0.000 s avg)
interpolate : 0.10s CPU ( 68 calls, 0.001 s avg)
davcio : 0.01s CPU ( 1475 calls, 0.000 s avg)
Parallel routines
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