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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9: 7
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 Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 76
Max 119 38 16 1684 312 77
Sum 475 151 61 6735 1243 307
bravais-lattice index = 2
lattice parameter (alat) = 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 ( 1 1 0 0 0 0)
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 alat)
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/alat)
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:
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
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, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 59 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
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
Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 5.01Mb
Estimated total allocated dynamical RAM > 20.05Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9630 (a.u.) for type 1
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 randomized atomic wfcs + 8 random wfc
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 8.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.1
total cpu time spent up to now is 2.2 secs
total energy = -87.34265352 Ry
Harris-Foulkes estimate = -87.48162776 Ry
estimated scf accuracy < 0.87026599 Ry
total magnetization = 1.19 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 = 7.91E-03, avg # of iterations = 2.2
total cpu time spent up to now is 3.0 secs
total energy = -87.71555456 Ry
Harris-Foulkes estimate = -87.94258358 Ry
estimated scf accuracy < 0.77789214 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 = 7.07E-03, avg # of iterations = 1.1
negative rho (up, down): 0.000E+00 5.081E-05
total cpu time spent up to now is 3.6 secs
total energy = -87.82253998 Ry
Harris-Foulkes estimate = -87.79533254 Ry
estimated scf accuracy < 0.06711409 Ry
total magnetization = 0.23 -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 = 2.1
negative rho (up, down): 3.102E-06 5.081E-05
total cpu time spent up to now is 4.4 secs
total energy = -87.83596753 Ry
Harris-Foulkes estimate = -87.84556634 Ry
estimated scf accuracy < 0.01934512 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
Davidson diagonalization with overlap
ethr = 1.76E-04, avg # of iterations = 1.2
total cpu time spent up to now is 5.1 secs
total energy = -87.84025606 Ry
Harris-Foulkes estimate = -87.84019079 Ry
estimated scf accuracy < 0.00016667 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 = 1.52E-06, avg # of iterations = 2.4
total cpu time spent up to now is 5.8 secs
total energy = -87.84036770 Ry
Harris-Foulkes estimate = -87.84036125 Ry
estimated scf accuracy < 0.00000598 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 = 5.44E-08, avg # of iterations = 1.6
total cpu time spent up to now is 6.3 secs
total energy = -87.84036971 Ry
Harris-Foulkes estimate = -87.84036947 Ry
estimated scf accuracy < 0.00000146 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 = 1.32E-08, avg # of iterations = 2.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813443
magnetization : -0.000086 0.000000 0.000000
magnetization/charge: -0.000009 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000086 90.000000 180.000000
==============================================================================
total cpu time spent up to now is 6.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9899 4.9908 11.2081 11.2081 11.2081 11.2083 11.2083 11.2083
12.0975 12.0975 12.0978 12.0978 38.8591 38.8602 41.0131 41.0131
41.0131 41.0139 41.0139 41.0139
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5706 5.5715 11.0933 11.0936 11.3099 11.3099 11.3101 11.3101
12.0671 12.0671 12.0673 12.0673 34.2717 34.2725 39.2713 39.2723
39.7087 39.7087 39.7095 39.7095
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1553 7.1562 10.9587 10.9591 11.3782 11.3782 11.3784 11.3784
12.1897 12.1897 12.1899 12.1899 27.5288 27.5295 38.3740 38.3740
38.3747 38.3747 38.4651 38.4662
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7607 8.7613 11.2484 11.2484 11.2486 11.2486 11.7745 11.7752
12.5382 12.5382 12.5384 12.5384 21.8061 21.8068 37.4526 37.4537
37.7373 37.7373 37.7381 37.7381
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1169 9.1174 11.1736 11.1736 11.1738 11.1738 12.7130 12.7130
12.7132 12.7132 13.4636 13.4646 18.6449 18.6454 37.0200 37.0211
37.6114 37.6114 37.6121 37.6121
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7617 5.7626 10.9793 10.9795 11.4013 11.4013 11.4016 11.4016
11.8967 11.8969 12.1834 12.1836 36.7460 36.7460 36.7468 36.7468
36.7671 36.7681 38.6737 38.6746
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0141 7.0150 10.7557 10.7560 11.4385 11.4388 11.5595 11.5597
11.9802 11.9804 12.3155 12.3157 30.0788 30.0797 34.8361 34.8369
36.4457 36.4467 38.9416 38.9425
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7302 8.7310 10.8328 10.8332 11.1875 11.1878 11.4959 11.4961
12.6009 12.6011 12.8121 12.8124 23.9441 23.9449 34.0865 34.0873
34.9380 34.9389 36.6375 36.6383
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3877 9.3882 10.9698 10.9701 11.3768 11.3770 11.6253 11.6257
12.7251 12.7253 14.6418 14.6424 19.3237 19.3243 32.8140 32.8148
34.6294 34.6302 36.4060 36.4069
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3156 9.3162 11.0432 11.0435 11.3760 11.3762 11.4871 11.4876
12.4919 12.4921 14.0580 14.0585 20.5855 20.5862 31.5893 31.5902
36.5321 36.5329 37.3108 37.3117
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2140 8.2149 10.8131 10.8135 11.2625 11.2628 11.5141 11.5144
12.0385 12.0388 12.8292 12.8294 25.8876 25.8883 31.4954 31.4962
39.3192 39.3202 39.7092 39.7100
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4952 6.4961 10.9049 10.9052 11.3985 11.3987 11.4805 11.4808
11.8766 11.8769 12.2859 12.2862 32.0419 32.0427 32.7827 32.7835
41.5260 41.5270 42.4821 43.1464
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7945 7.7953 10.4412 10.4415 11.6388 11.6392 11.9265 11.9265
11.9267 11.9267 12.3925 12.3928 32.3399 32.3399 32.3407 32.3407
33.7602 33.7611 34.5451 34.5460
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0246 9.0253 10.2404 10.2407 11.4562 11.4565 12.0264 12.0267
12.6294 12.6296 12.9910 12.9914 26.9789 26.9797 30.3540 30.3548
31.0985 31.0994 35.0375 35.0383
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7715 9.7719 10.3342 10.3346 11.2705 11.2708 11.9016 11.9019
12.7568 12.7570 15.5326 15.5332 21.6018 21.6025 27.6755 27.6763
31.3020 31.3028 35.1333 35.1342
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0234 10.0238 10.5317 10.5321 11.0743 11.0746 11.7968 11.7971
12.5140 12.5141 16.7765 16.7771 20.0944 20.0951 26.0428 26.0436
32.9717 32.9725 35.8421 35.8430
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6289 9.6296 10.6834 10.6838 10.9007 10.9011 11.7497 11.7500
12.0994 12.0996 14.2092 14.2096 24.5975 24.5983 26.0257 26.0265
35.8993 35.9000 37.3877 37.3887
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2094 9.2100 9.9227 9.9230 12.5609 12.5609 12.5611 12.5611
12.6047 12.6049 13.2885 13.2892 26.4715 26.4722 29.2998 29.2998
29.3006 29.3006 33.3080 33.3089
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4548 9.4552 9.8772 9.8776 12.2084 12.2087 12.4772 12.4774
12.8021 12.8022 15.9143 15.9151 23.7232 23.7239 25.2525 25.2533
29.0131 29.0139 34.1892 34.1900
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8660 9.8664 10.1145 10.1149 11.5137 11.5140 12.2449 12.2452
12.6565 12.6567 19.0070 19.0078 20.5156 20.5164 22.9144 22.9151
30.3245 30.3254 34.7836 34.7844
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2632 9.2637 9.7137 9.7141 12.6933 12.6936 12.8678 12.8678
12.8680 12.8680 16.0641 16.0651 22.1104 22.1111 28.1796 28.1796
28.1805 28.1805 32.9236 32.9244
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3843 8.3852 10.5309 10.5312 11.2089 11.2092 11.9357 11.9359
11.9886 11.9889 12.8669 12.8672 28.3793 28.3801 29.1678 29.1686
34.7029 34.7038 39.7248 39.7257
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928
31.6511 31.6519 39.6658 39.6666
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8947 9.8951 10.5934 10.5938 11.1653 11.1656 11.6939 11.6942
12.6543 12.6545 16.6920 16.6927 19.1440 19.1446 29.3151 29.3160
29.7916 29.7923 39.3668 39.3677
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994
12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
27.2669 27.2677 37.8993 37.9002
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
9.9980 9.9984 10.2707 10.2710 11.1300 11.1304 12.1310 12.1312
12.7402 12.7404 18.0187 18.0194 21.2264 21.2272 24.7949 24.7956
27.1024 27.1032 39.0188 39.0197
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100
12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085
28.8749 28.8757 40.2130 40.2139
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.5981 9.5985 9.9509 9.9512 11.8903 11.8906 12.4296 12.4299
12.8681 12.8682 17.7240 17.7248 22.3924 22.3931 24.9300 24.9308
26.0244 26.0252 37.2955 37.2964
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0338 10.0342 10.6837 10.6837 10.6841 10.6841 12.0642 12.0645
12.8685 12.8687 20.9523 20.9523 20.9531 20.9531 23.1341 23.1349
24.0551 24.0558 44.6544 44.6546
k = 0.2500 0.0000 0.0000 ( 165 PWs) bands (ev):
5.7617 5.7626 10.9793 10.9795 11.4013 11.4013 11.4016 11.4016
11.8967 11.8969 12.1834 12.1836 36.7460 36.7460 36.7468 36.7468
36.7671 36.7681 38.6737 38.6746
k = 0.3750-0.1250-0.1250 ( 160 PWs) bands (ev):
7.0141 7.0150 10.7557 10.7560 11.4385 11.4388 11.5595 11.5597
11.9802 11.9804 12.3155 12.3157 30.0788 30.0797 34.8361 34.8369
36.4457 36.4467 38.9416 38.9425
k = 0.5000-0.2500-0.2500 ( 158 PWs) bands (ev):
8.7302 8.7310 10.8328 10.8332 11.1875 11.1878 11.4959 11.4961
12.6009 12.6011 12.8121 12.8124 23.9441 23.9449 34.0865 34.0873
34.9380 34.9389 36.6375 36.6383
k =-0.3750 0.6250 0.6250 ( 163 PWs) bands (ev):
9.3877 9.3882 10.9698 10.9701 11.3768 11.3770 11.6253 11.6257
12.7251 12.7253 14.6418 14.6424 19.3237 19.3243 32.8140 32.8148
34.6294 34.6302 36.4060 36.4069
k =-0.2500 0.5000 0.5000 ( 161 PWs) bands (ev):
9.3156 9.3162 11.0432 11.0435 11.3760 11.3762 11.4871 11.4876
12.4919 12.4921 14.0580 14.0585 20.5855 20.5862 31.5893 31.5902
36.5321 36.5329 37.3108 37.3117
k =-0.1250 0.3750 0.3750 ( 159 PWs) bands (ev):
8.2140 8.2149 10.8131 10.8135 11.2625 11.2628 11.5141 11.5144
12.0385 12.0388 12.8292 12.8294 25.8876 25.8883 31.4954 31.4962
39.3192 39.3202 39.7092 39.7100
k = 0.0000 0.2500 0.2500 ( 160 PWs) bands (ev):
6.4952 6.4961 10.9049 10.9052 11.3985 11.3987 11.4805 11.4808
11.8766 11.8769 12.2859 12.2862 32.0419 32.0427 32.7827 32.7835
41.5260 41.5270 42.4821 43.1465
k = 0.5000 0.0000 0.0000 ( 165 PWs) bands (ev):
7.7945 7.7953 10.4412 10.4415 11.6388 11.6392 11.9265 11.9265
11.9267 11.9267 12.3925 12.3928 32.3399 32.3399 32.3407 32.3407
33.7602 33.7611 34.5451 34.5460
k = 0.6250-0.1250-0.1250 ( 162 PWs) bands (ev):
9.0246 9.0253 10.2404 10.2407 11.4562 11.4565 12.0264 12.0267
12.6294 12.6296 12.9910 12.9914 26.9789 26.9797 30.3540 30.3548
31.0985 31.0994 35.0375 35.0383
k =-0.2500 0.7500 0.7500 ( 158 PWs) bands (ev):
9.7715 9.7719 10.3342 10.3346 11.2705 11.2708 11.9016 11.9019
12.7568 12.7570 15.5326 15.5332 21.6018 21.6025 27.6755 27.6763
31.3020 31.3028 35.1333 35.1342
k =-0.1250 0.6250 0.6250 ( 162 PWs) bands (ev):
10.0234 10.0238 10.5317 10.5321 11.0743 11.0746 11.7968 11.7971
12.5140 12.5141 16.7765 16.7771 20.0944 20.0951 26.0428 26.0436
32.9717 32.9725 35.8421 35.8430
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
9.6289 9.6296 10.6834 10.6838 10.9007 10.9011 11.7497 11.7500
12.0994 12.0996 14.2092 14.2096 24.5975 24.5983 26.0257 26.0265
35.8993 35.9000 37.3877 37.3887
k = 0.7500 0.0000 0.0000 ( 162 PWs) bands (ev):
9.2094 9.2100 9.9227 9.9230 12.5609 12.5609 12.5611 12.5611
12.6047 12.6049 13.2885 13.2892 26.4715 26.4722 29.2998 29.2998
29.3006 29.3006 33.3080 33.3089
k =-0.1250 0.8750 0.8750 ( 164 PWs) bands (ev):
9.4548 9.4552 9.8772 9.8776 12.2084 12.2087 12.4772 12.4774
12.8021 12.8022 15.9143 15.9151 23.7232 23.7239 25.2525 25.2533
29.0131 29.0139 34.1892 34.1900
k = 0.0000 0.7500 0.7500 ( 168 PWs) bands (ev):
9.8660 9.8664 10.1145 10.1149 11.5137 11.5140 12.2449 12.2452
12.6565 12.6567 19.0070 19.0078 20.5156 20.5164 22.9144 22.9151
30.3245 30.3254 34.7836 34.7844
k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
9.2632 9.2637 9.7137 9.7141 12.6933 12.6936 12.8678 12.8678
12.8680 12.8680 16.0641 16.0651 22.1104 22.1111 28.1796 28.1796
28.1805 28.1805 32.9236 32.9244
k = 0.5000 0.0000-0.2500 ( 156 PWs) bands (ev):
8.3843 8.3852 10.5309 10.5312 11.2089 11.2092 11.9357 11.9359
11.9886 11.9889 12.8669 12.8672 28.3793 28.3801 29.1678 29.1686
34.7029 34.7038 39.7248 39.7257
k = 0.0000-0.2500 0.5000 ( 156 PWs) bands (ev):
8.3843 8.3852 10.5309 10.5312 11.2089 11.2092 11.9357 11.9359
11.9886 11.9889 12.8669 12.8672 28.3793 28.3801 29.1678 29.1686
34.7029 34.7038 39.7248 39.7257
k =-0.3750 0.8750 0.6250 ( 161 PWs) bands (ev):
9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928
31.6511 31.6519 39.6658 39.6666
k = 0.8750 0.6250-0.3750 ( 161 PWs) bands (ev):
9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064
12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928
31.6511 31.6519 39.6658 39.6666
k =-0.2500 0.7500 0.5000 ( 164 PWs) bands (ev):
9.8947 9.8951 10.5934 10.5938 11.1653 11.1656 11.6939 11.6942
12.6543 12.6545 16.6920 16.6927 19.1440 19.1446 29.3151 29.3160
29.7916 29.7923 39.3668 39.3677
k =-0.2500 1.0000 0.7500 ( 166 PWs) bands (ev):
9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994
12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
27.2669 27.2677 37.8993 37.9002
k = 1.0000 0.7500-0.2500 ( 166 PWs) bands (ev):
9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994
12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520
27.2669 27.2677 37.8993 37.9002
k =-0.1250 0.8750 0.6250 ( 161 PWs) bands (ev):
9.9980 9.9984 10.2707 10.2710 11.1300 11.1304 12.1310 12.1312
12.7402 12.7404 18.0187 18.0194 21.2264 21.2272 24.7949 24.7956
27.1024 27.1032 39.0188 39.0197
k = 0.8750 0.6250-0.1250 ( 161 PWs) bands (ev):
9.9980 9.9984 10.2707 10.2710 11.1300 11.1304 12.1310 12.1312
12.7402 12.7404 18.0187 18.0194 21.2264 21.2272 24.7949 24.7956
27.1024 27.1032 39.0188 39.0197
k = 0.0000 0.7500 0.5000 ( 158 PWs) bands (ev):
10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100
12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085
28.8749 28.8757 40.2130 40.2139
k = 0.7500 0.5000 0.0000 ( 158 PWs) bands (ev):
10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100
12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085
28.8749 28.8757 40.2130 40.2139
k =-1.0000 0.0000-0.2500 ( 164 PWs) bands (ev):
9.5981 9.5985 9.9509 9.9512 11.8903 11.8906 12.4296 12.4299
12.8681 12.8682 17.7240 17.7248 22.3924 22.3931 24.9300 24.9308
26.0244 26.0252 37.2955 37.2964
k = 0.0000-0.2500-1.0000 ( 164 PWs) bands (ev):
9.5981 9.5985 9.9509 9.9512 11.8903 11.8906 12.4296 12.4299
12.8681 12.8682 17.7240 17.7248 22.3924 22.3931 24.9300 24.9308
26.0244 26.0252 37.2955 37.2964
k =-1.0000 0.0000-0.5000 ( 156 PWs) bands (ev):
10.0338 10.0342 10.6837 10.6837 10.6841 10.6841 12.0642 12.0645
12.8685 12.8687 20.9523 20.9523 20.9531 20.9531 23.1341 23.1349
24.0551 24.0558 44.6544 44.6546
the Fermi energy is 14.5035 ev
! total energy = -87.84037037 Ry
Harris-Foulkes estimate = -87.84037036 Ry
estimated scf accuracy < 6.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24649324 Ry
hartree contribution = 18.89565585 Ry
xc contribution = -14.05717285 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00021883 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
init_run : 0.28s CPU 0.38s WALL ( 1 calls)
electrons : 5.49s CPU 6.53s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.19s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 4.70s CPU 5.50s WALL ( 8 calls)
sum_band : 0.65s CPU 0.85s WALL ( 8 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls)
newd : 0.07s CPU 0.09s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.03s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.03s WALL ( 1003 calls)
cegterg : 4.64s CPU 5.43s WALL ( 472 calls)
Called by sum_band:
sum_band:bec : 0.05s CPU 0.03s WALL ( 472 calls)
addusdens : 0.14s CPU 0.20s WALL ( 8 calls)
Called by *egterg:
h_psi : 1.98s CPU 2.29s WALL ( 1566 calls)
s_psi : 0.11s CPU 0.11s WALL ( 1566 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1035 calls)
cdiaghg : 1.70s CPU 1.97s WALL ( 1507 calls)
Called by h_psi:
h_psi:pot : 1.96s CPU 2.27s WALL ( 1566 calls)
h_psi:calbec : 0.11s CPU 0.14s WALL ( 1566 calls)
vloc_psi : 1.74s CPU 2.01s WALL ( 1566 calls)
add_vuspsi : 0.11s CPU 0.13s WALL ( 1566 calls)
General routines
calbec : 0.18s CPU 0.19s WALL ( 2038 calls)
fft : 0.08s CPU 0.17s WALL ( 274 calls)
ffts : 0.01s CPU 0.00s WALL ( 68 calls)
fftw : 1.41s CPU 1.75s WALL ( 111284 calls)
interpolate : 0.02s CPU 0.03s WALL ( 68 calls)
davcio : 0.00s CPU 0.00s WALL ( 59 calls)
Parallel routines
fft_scatter : 0.72s CPU 1.03s WALL ( 111626 calls)
PWSCF : 5.93s CPU 7.09s WALL
This run was terminated on: 15: 9:14 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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