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|
Program PWSCF v.4.1a starts ...
Today is 10Jul2009 at 18:10:42
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
Each subspace H/S matrix 0.01 Mb ( 20, 20)
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 1.41 secs
per-process dynamical memory: 14.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.542384
magnetization : 2.366295 0.000000 0.000000
magnetization/charge: 0.247977 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 2.366295 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 5.67 secs
total energy = -87.34485445 Ry
Harris-Foulkes estimate = -87.47068783 Ry
estimated scf accuracy < 0.85800813 Ry
total magnetization = 1.18 0.00 0.00 Bohr mag/cell
absolute magnetization = 1.33 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 7.80E-03, avg # of iterations = 3.3
negative rho (up, down): 0.000E+00 0.508E-04
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.756650
magnetization : 1.558800 0.000000 0.000000
magnetization/charge: 0.159768 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 1.558800 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 8.17 secs
total energy = -87.71853690 Ry
Harris-Foulkes estimate = -87.93344505 Ry
estimated scf accuracy < 0.74810492 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
CG style diagonalization
ethr = 6.80E-03, avg # of iterations = 3.0
negative rho (up, down): 0.000E+00 0.508E-04
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.851601
magnetization : -0.056325 0.000000 0.000000
magnetization/charge: -0.005717 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.056325 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 10.52 secs
total energy = -87.82074505 Ry
Harris-Foulkes estimate = -87.79459400 Ry
estimated scf accuracy < 0.06651541 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
CG style diagonalization
ethr = 6.05E-04, avg # of iterations = 3.4
negative rho (up, down): 0.234E-05 0.508E-04
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.801370
magnetization : -0.130199 0.000000 0.000000
magnetization/charge: -0.013284 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.130199 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 13.14 secs
total energy = -87.83375792 Ry
Harris-Foulkes estimate = -87.84636875 Ry
estimated scf accuracy < 0.02270823 Ry
total magnetization = -0.02 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 2.06E-04, avg # of iterations = 3.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.811522
magnetization : 0.011723 0.000000 0.000000
magnetization/charge: 0.001195 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.011723 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 15.53 secs
total energy = -87.84011411 Ry
Harris-Foulkes estimate = -87.84037213 Ry
estimated scf accuracy < 0.00117760 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
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.07E-05, avg # of iterations = 3.5
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.814629
magnetization : 0.010018 0.000000 0.000000
magnetization/charge: 0.001021 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.010018 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 18.22 secs
total energy = -87.84036482 Ry
Harris-Foulkes estimate = -87.84038918 Ry
estimated scf accuracy < 0.00006198 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
CG style diagonalization
ethr = 5.63E-07, avg # of iterations = 3.4
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813623
magnetization : -0.000848 0.000000 0.000000
magnetization/charge: -0.000086 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000848 90.000000 -180.000000
==============================================================================
total cpu time spent up to now is 20.85 secs
total energy = -87.84038575 Ry
Harris-Foulkes estimate = -87.84038794 Ry
estimated scf accuracy < 0.00000740 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
CG style diagonalization
ethr = 6.73E-08, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813907
magnetization : 0.000050 0.000000 0.000000
magnetization/charge: 0.000005 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000050 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 23.30 secs
total energy = -87.84038875 Ry
Harris-Foulkes estimate = -87.84038924 Ry
estimated scf accuracy < 0.00000099 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 8.97E-09, avg # of iterations = 3.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813845
magnetization : 0.000028 0.000000 0.000000
magnetization/charge: 0.000003 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000028 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 25.63 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 4.9906 11.2121 11.2121 11.2121 11.2123 11.2123 11.2123
12.1017 12.1017 12.1019 12.1019 38.8594 38.8598 41.0136 41.0137
41.0138 41.0139 41.0139 41.0140
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5710 5.5713 11.0972 11.0974 11.3139 11.3139 11.3141 11.3141
12.0713 12.0713 12.0715 12.0715 34.2726 34.2728 39.2716 39.2719
39.7096 39.7096 39.7098 39.7098
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1559 7.1562 10.9623 10.9625 11.3822 11.3822 11.3824 11.3824
12.1939 12.1939 12.1941 12.1941 27.5300 27.5302 38.3749 38.3750
38.3751 38.3751 38.4653 38.4657
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7626 8.7627 11.2523 11.2523 11.2525 11.2525 11.7765 11.7766
12.5425 12.5425 12.5428 12.5428 21.8077 21.8079 37.4527 37.4530
37.7382 37.7383 37.7385 37.7386
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1197 9.1197 11.1775 11.1775 11.1777 11.1777 12.7174 12.7174
12.7176 12.7176 13.4639 13.4642 18.6473 18.6474 37.0201 37.0203
37.6123 37.6124 37.6125 37.6125
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7621 5.7624 10.9832 10.9834 11.4053 11.4053 11.4055 11.4055
11.9008 11.9010 12.1876 12.1878 36.7469 36.7470 36.7472 36.7472
36.7679 36.7682 38.6741 38.6744
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0147 7.0150 10.7594 10.7596 11.4425 11.4427 11.5635 11.5637
11.9842 11.9844 12.3198 12.3200 30.0799 30.0801 34.8371 34.8372
36.4463 36.4466 38.9426 38.9428
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7316 8.7318 10.8361 10.8362 11.1914 11.1916 11.4999 11.5001
12.6052 12.6054 12.8158 12.8159 23.9455 23.9457 34.0874 34.0876
34.9386 34.9389 36.6385 36.6387
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3905 9.3905 10.9735 10.9736 11.3807 11.3809 11.6285 11.6286
12.7295 12.7297 14.6438 14.6439 19.3258 19.3259 32.8149 32.8151
34.6303 34.6306 36.4067 36.4069
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3182 9.3182 11.0470 11.0471 11.3799 11.3801 11.4901 11.4901
12.4962 12.4964 14.0608 14.0608 20.5873 20.5874 31.5903 31.5905
36.5331 36.5333 37.3113 37.3115
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2149 8.2151 10.8167 10.8168 11.2664 11.2665 11.5182 11.5183
12.0427 12.0429 12.8332 12.8334 25.8888 25.8890 31.4964 31.4966
39.3195 39.3198 39.7103 39.7105
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4957 6.4960 10.9088 10.9089 11.4024 11.4026 11.4846 11.4848
11.8808 11.8809 12.2902 12.2904 32.0430 32.0432 32.7835 32.7838
41.5266 41.5268 42.4816 42.4821
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7951 7.7954 10.4449 10.4450 11.6425 11.6427 11.9306 11.9306
11.9308 11.9308 12.3968 12.3970 32.3407 32.3407 32.3409 32.3410
33.7609 33.7612 34.5464 34.5467
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0262 9.0263 10.2440 10.2441 11.4597 11.4599 12.0306 12.0308
12.6337 12.6339 12.9945 12.9946 26.9800 26.9802 30.3551 30.3553
31.0993 31.0996 35.0386 35.0388
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7744 9.7745 10.3375 10.3376 11.2740 11.2741 11.9057 11.9059
12.7612 12.7614 15.5349 15.5349 21.6032 21.6034 27.6767 27.6769
31.3028 31.3030 35.1343 35.1346
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0265 10.0266 10.5350 10.5351 11.0777 11.0779 11.8009 11.8011
12.5183 12.5185 16.7784 16.7785 20.0961 20.0963 26.0440 26.0442
32.9725 32.9728 35.8429 35.8432
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6306 9.6308 10.6870 10.6871 10.9044 10.9045 11.7538 11.7540
12.1036 12.1038 14.2125 14.2126 24.5989 24.5991 26.0268 26.0270
35.9002 35.9005 37.3884 37.3886
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2119 9.2119 9.9262 9.9263 12.5652 12.5652 12.5655 12.5655
12.6090 12.6093 13.2901 13.2903 26.4728 26.4730 29.3005 29.3005
29.3007 29.3007 33.3096 33.3098
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4577 9.4577 9.8807 9.8808 12.2123 12.2124 12.4814 12.4817
12.8064 12.8067 15.9158 15.9160 23.7248 23.7249 25.2535 25.2537
29.0137 29.0140 34.1905 34.1907
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8693 9.8694 10.1178 10.1179 11.5173 11.5174 12.2491 12.2493
12.6609 12.6611 19.0084 19.0086 20.5170 20.5172 22.9160 22.9162
30.3253 30.3255 34.7847 34.7849
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2662 9.2663 9.7172 9.7173 12.6977 12.6979 12.8722 12.8722
12.8725 12.8725 16.0646 16.0649 22.1124 22.1125 28.1802 28.1802
28.1804 28.1805 32.9253 32.9254
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5346 10.5347 11.2128 11.2129 11.9398 11.9400
11.9926 11.9928 12.8710 12.8712 28.3805 28.3807 29.1687 29.1690
34.7038 34.7041 39.7261 39.7266
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6577 9.6578 10.6138 10.6139 10.9352 10.9354 11.8101 11.8103
12.4704 12.4706 14.3857 14.3857 22.9179 22.9180 28.5930 28.5932
31.6521 31.6523 39.6666 39.6667
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8978 9.8979 10.5968 10.5969 11.1687 11.1688 11.6980 11.6982
12.6587 12.6589 16.6937 16.6938 19.1460 19.1461 29.3161 29.3164
29.7926 29.7928 39.3676 39.3676
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6207 9.6208 10.1242 10.1243 11.4258 11.4259 12.4033 12.4035
12.5614 12.5616 14.7945 14.7945 25.8723 25.8726 26.6522 26.6524
27.2680 27.2682 37.9004 37.9006
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
10.0012 10.0013 10.2741 10.2742 11.1336 11.1337 12.1351 12.1353
12.7446 12.7449 18.0204 18.0205 21.2278 21.2280 24.7962 24.7964
27.1035 27.1037 39.0197 39.0199
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2801 10.2802 10.4650 10.4651 10.7106 10.7108 12.0139 12.0140
12.5655 12.5657 17.1297 17.1298 21.9674 21.9676 24.2090 24.2092
28.8760 28.8762 40.2138 40.2140
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.6011 9.6012 9.9544 9.9545 11.8940 11.8942 12.4339 12.4341
12.8725 12.8727 17.7251 17.7254 22.3942 22.3943 24.9311 24.9313
26.0252 26.0255 37.2967 37.2968
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0370 10.0371 10.6872 10.6872 10.6874 10.6874 12.0683 12.0685
12.8729 12.8731 20.9536 20.9536 20.9538 20.9538 23.1356 23.1358
24.0563 24.0565 44.6545 44.6567
k = 0.2500 0.0000 0.0000 ( 165 PWs) bands (ev):
5.7621 5.7624 10.9832 10.9834 11.4053 11.4053 11.4055 11.4055
11.9008 11.9010 12.1876 12.1878 36.7469 36.7469 36.7472 36.7472
36.7679 36.7682 38.6741 38.6743
k = 0.3750-0.1250-0.1250 ( 160 PWs) bands (ev):
7.0147 7.0150 10.7594 10.7596 11.4425 11.4427 11.5635 11.5637
11.9842 11.9844 12.3198 12.3200 30.0799 30.0801 34.8370 34.8373
36.4463 36.4466 38.9428 38.9428
k = 0.5000-0.2500-0.2500 ( 158 PWs) bands (ev):
8.7316 8.7318 10.8361 10.8362 11.1914 11.1916 11.4999 11.5001
12.6052 12.6054 12.8158 12.8159 23.9455 23.9457 34.0874 34.0876
34.9386 34.9389 36.6385 36.6387
k =-0.3750 0.6250 0.6250 ( 163 PWs) bands (ev):
9.3905 9.3905 10.9735 10.9736 11.3807 11.3809 11.6285 11.6286
12.7295 12.7297 14.6438 14.6439 19.3258 19.3259 32.8149 32.8151
34.6303 34.6306 36.4066 36.4069
k =-0.2500 0.5000 0.5000 ( 161 PWs) bands (ev):
9.3182 9.3182 11.0470 11.0471 11.3799 11.3801 11.4901 11.4901
12.4962 12.4964 14.0608 14.0608 20.5873 20.5874 31.5903 31.5905
36.5330 36.5333 37.3113 37.3116
k =-0.1250 0.3750 0.3750 ( 159 PWs) bands (ev):
8.2149 8.2151 10.8167 10.8168 11.2664 11.2665 11.5181 11.5183
12.0427 12.0429 12.8332 12.8334 25.8888 25.8890 31.4964 31.4966
39.3196 39.3198 39.7102 39.7105
k = 0.0000 0.2500 0.2500 ( 160 PWs) bands (ev):
6.4957 6.4960 10.9088 10.9089 11.4024 11.4026 11.4846 11.4848
11.8808 11.8809 12.2902 12.2904 32.0430 32.0432 32.7835 32.7838
41.5267 41.5270 42.4816 42.4837
k = 0.5000 0.0000 0.0000 ( 165 PWs) bands (ev):
7.7951 7.7954 10.4449 10.4450 11.6425 11.6427 11.9306 11.9306
11.9308 11.9308 12.3968 12.3970 32.3407 32.3407 32.3409 32.3409
33.7610 33.7612 34.5464 34.5466
k = 0.6250-0.1250-0.1250 ( 162 PWs) bands (ev):
9.0262 9.0263 10.2440 10.2441 11.4598 11.4599 12.0306 12.0308
12.6337 12.6339 12.9945 12.9946 26.9800 26.9802 30.3551 30.3553
31.0993 31.0996 35.0386 35.0388
k =-0.2500 0.7500 0.7500 ( 158 PWs) bands (ev):
9.7744 9.7745 10.3375 10.3376 11.2740 11.2741 11.9057 11.9059
12.7612 12.7614 15.5349 15.5349 21.6032 21.6034 27.6767 27.6769
31.3028 31.3030 35.1343 35.1345
k =-0.1250 0.6250 0.6250 ( 162 PWs) bands (ev):
10.0265 10.0266 10.5350 10.5351 11.0777 11.0779 11.8009 11.8011
12.5183 12.5185 16.7784 16.7785 20.0961 20.0963 26.0440 26.0442
32.9725 32.9728 35.8429 35.8432
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
9.6306 9.6308 10.6870 10.6871 10.9044 10.9045 11.7538 11.7540
12.1036 12.1038 14.2125 14.2126 24.5989 24.5991 26.0268 26.0270
35.9002 35.9005 37.3884 37.3886
k = 0.7500 0.0000 0.0000 ( 162 PWs) bands (ev):
9.2119 9.2119 9.9262 9.9263 12.5652 12.5652 12.5655 12.5655
12.6090 12.6093 13.2901 13.2903 26.4728 26.4730 29.3005 29.3005
29.3007 29.3008 33.3097 33.3098
k =-0.1250 0.8750 0.8750 ( 164 PWs) bands (ev):
9.4577 9.4577 9.8807 9.8808 12.2123 12.2124 12.4814 12.4817
12.8065 12.8067 15.9158 15.9160 23.7248 23.7249 25.2535 25.2537
29.0137 29.0140 34.1905 34.1907
k = 0.0000 0.7500 0.7500 ( 168 PWs) bands (ev):
9.8693 9.8694 10.1178 10.1179 11.5173 11.5174 12.2491 12.2493
12.6609 12.6611 19.0084 19.0086 20.5170 20.5172 22.9160 22.9162
30.3253 30.3255 34.7847 34.7849
k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
9.2662 9.2663 9.7172 9.7173 12.6977 12.6979 12.8722 12.8722
12.8725 12.8725 16.0646 16.0649 22.1124 22.1125 28.1801 28.1802
28.1804 28.1804 32.9253 32.9259
k = 0.5000 0.0000-0.2500 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5346 10.5347 11.2128 11.2129 11.9398 11.9400
11.9926 11.9928 12.8710 12.8712 28.3805 28.3807 29.1688 29.1690
34.7038 34.7041 39.7259 39.7262
k = 0.0000-0.2500 0.5000 ( 156 PWs) bands (ev):
8.3852 8.3854 10.5346 10.5347 11.2128 11.2129 11.9398 11.9400
11.9926 11.9928 12.8710 12.8712 28.3805 28.3807 29.1687 29.1690
34.7038 34.7041 39.7256 39.7264
k =-0.3750 0.8750 0.6250 ( 161 PWs) bands (ev):
9.6577 9.6578 10.6138 10.6139 10.9352 10.9354 11.8101 11.8103
12.4704 12.4706 14.3857 14.3857 22.9179 22.9180 28.5930 28.5932
31.6521 31.6523 39.6665 39.6669
k = 0.8750 0.6250-0.3750 ( 161 PWs) bands (ev):
9.6577 9.6578 10.6138 10.6139 10.9352 10.9354 11.8101 11.8103
12.4704 12.4706 14.3857 14.3857 22.9179 22.9180 28.5930 28.5932
31.6521 31.6523 39.6665 39.6668
k =-0.2500 0.7500 0.5000 ( 164 PWs) bands (ev):
9.8978 9.8979 10.5968 10.5969 11.1687 11.1688 11.6980 11.6982
12.6587 12.6589 16.6937 16.6938 19.1460 19.1461 29.3161 29.3164
29.7926 29.7928 39.3675 39.3677
k =-0.2500 1.0000 0.7500 ( 166 PWs) bands (ev):
9.6207 9.6208 10.1242 10.1243 11.4258 11.4259 12.4033 12.4035
12.5614 12.5616 14.7945 14.7945 25.8723 25.8726 26.6522 26.6524
27.2680 27.2682 37.9004 37.9005
k = 1.0000 0.7500-0.2500 ( 166 PWs) bands (ev):
9.6207 9.6208 10.1242 10.1243 11.4258 11.4259 12.4033 12.4035
12.5614 12.5616 14.7945 14.7945 25.8724 25.8726 26.6522 26.6524
27.2680 27.2682 37.9003 37.9007
k =-0.1250 0.8750 0.6250 ( 161 PWs) bands (ev):
10.0012 10.0013 10.2741 10.2742 11.1336 11.1337 12.1351 12.1353
12.7446 12.7449 18.0204 18.0205 21.2278 21.2280 24.7962 24.7964
27.1035 27.1037 39.0197 39.0199
k = 0.8750 0.6250-0.1250 ( 161 PWs) bands (ev):
10.0012 10.0013 10.2741 10.2742 11.1335 11.1337 12.1351 12.1353
12.7446 12.7449 18.0204 18.0205 21.2278 21.2280 24.7962 24.7964
27.1035 27.1037 39.0197 39.0199
k = 0.0000 0.7500 0.5000 ( 158 PWs) bands (ev):
10.2801 10.2802 10.4650 10.4651 10.7106 10.7108 12.0139 12.0140
12.5655 12.5657 17.1297 17.1298 21.9674 21.9676 24.2090 24.2092
28.8760 28.8762 40.2138 40.2140
k = 0.7500 0.5000 0.0000 ( 158 PWs) bands (ev):
10.2801 10.2802 10.4650 10.4651 10.7106 10.7108 12.0139 12.0140
12.5655 12.5657 17.1297 17.1298 21.9674 21.9676 24.2090 24.2092
28.8760 28.8762 40.2137 40.2140
k =-1.0000 0.0000-0.2500 ( 164 PWs) bands (ev):
9.6012 9.6012 9.9544 9.9545 11.8940 11.8942 12.4339 12.4341
12.8725 12.8727 17.7251 17.7254 22.3942 22.3943 24.9311 24.9313
26.0253 26.0255 37.2965 37.2969
k = 0.0000-0.2500-1.0000 ( 164 PWs) bands (ev):
9.6011 9.6012 9.9544 9.9545 11.8940 11.8942 12.4339 12.4341
12.8725 12.8727 17.7251 17.7254 22.3942 22.3943 24.9311 24.9313
26.0253 26.0255 37.2966 37.2969
k =-1.0000 0.0000-0.5000 ( 156 PWs) bands (ev):
10.0370 10.0371 10.6872 10.6872 10.6874 10.6874 12.0683 12.0685
12.8729 12.8731 20.9536 20.9536 20.9538 20.9538 23.1356 23.1358
24.0563 24.0565 44.6544 44.6547
the Fermi energy is 14.4914 ev
! total energy = -87.84038898 Ry
Harris-Foulkes estimate = -87.84038898 Ry
estimated scf accuracy < 3.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24909628 Ry
hartree contribution = 18.89878157 Ry
xc contribution = -14.05779427 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00013869 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 9 iterations
Writing output data file cu.save
PWSCF : 25.85s CPU time, 28.28s wall time
init_run : 1.37s CPU
electrons : 24.22s CPU
Called by init_run:
wfcinit : 0.60s CPU
potinit : 0.03s CPU
Called by electrons:
c_bands : 20.14s CPU ( 9 calls, 2.238 s avg)
sum_band : 3.40s CPU ( 9 calls, 0.378 s avg)
v_of_rho : 0.12s CPU ( 10 calls, 0.012 s avg)
newd : 0.31s CPU ( 10 calls, 0.031 s avg)
mix_rho : 0.09s CPU ( 9 calls, 0.010 s avg)
Called by c_bands:
init_us_2 : 0.09s CPU ( 1121 calls, 0.000 s avg)
ccgdiagg : 15.47s CPU ( 531 calls, 0.029 s avg)
wfcrot : 5.19s CPU ( 531 calls, 0.010 s avg)
Called by *cgdiagg:
h_psi : 17.16s CPU ( 28015 calls, 0.001 s avg)
s_psi : 0.91s CPU ( 55499 calls, 0.000 s avg)
cdiaghg : 0.15s CPU ( 531 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.55s CPU ( 28015 calls, 0.000 s avg)
General routines
calbec : 1.08s CPU ( 56030 calls, 0.000 s avg)
cft3s : 13.75s CPU ( 174003 calls, 0.000 s avg)
interpolate : 0.11s CPU ( 76 calls, 0.002 s avg)
davcio : 0.01s CPU ( 1652 calls, 0.000 s avg)
Parallel routines
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