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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:15
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 > 4.63Mb
Estimated total allocated dynamical RAM > 18.53Mb
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
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.5
total cpu time spent up to now is 1.6 secs
total energy = -87.34010943 Ry
Harris-Foulkes estimate = -87.47065162 Ry
estimated scf accuracy < 0.85988104 Ry
total magnetization = 1.19 0.00 -0.00 Bohr mag/cell
absolute magnetization = 1.34 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 7.82E-03, avg # of iterations = 3.3
negative rho (up, down): 0.000E+00 5.081E-05
total cpu time spent up to now is 2.4 secs
total energy = -87.71798867 Ry
Harris-Foulkes estimate = -87.93473581 Ry
estimated scf accuracy < 0.75508287 Ry
total magnetization = 0.16 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.21 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 6.86E-03, avg # of iterations = 3.0
negative rho (up, down): 0.000E+00 5.081E-05
total cpu time spent up to now is 3.1 secs
total energy = -87.82046569 Ry
Harris-Foulkes estimate = -87.79441467 Ry
estimated scf accuracy < 0.06687640 Ry
total magnetization = 0.23 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.32 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 6.08E-04, avg # of iterations = 3.4
negative rho (up, down): 2.147E-06 5.081E-05
total cpu time spent up to now is 4.1 secs
total energy = -87.83391229 Ry
Harris-Foulkes estimate = -87.84623435 Ry
estimated scf accuracy < 0.02216668 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 = 2.02E-04, avg # of iterations = 3.1
total cpu time spent up to now is 4.9 secs
total energy = -87.84009796 Ry
Harris-Foulkes estimate = -87.84035509 Ry
estimated scf accuracy < 0.00109084 Ry
total magnetization = -0.04 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 9.92E-06, avg # of iterations = 3.5
total cpu time spent up to now is 5.9 secs
total energy = -87.84035057 Ry
Harris-Foulkes estimate = -87.84037032 Ry
estimated scf accuracy < 0.00004869 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 = 4.43E-07, avg # of iterations = 3.4
total cpu time spent up to now is 6.6 secs
total energy = -87.84036763 Ry
Harris-Foulkes estimate = -87.84036907 Ry
estimated scf accuracy < 0.00000585 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 = 5.32E-08, avg # of iterations = 3.2
total cpu time spent up to now is 7.7 secs
total energy = -87.84037023 Ry
Harris-Foulkes estimate = -87.84037053 Ry
estimated scf accuracy < 0.00000063 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 = 5.77E-09, avg # of iterations = 3.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 9.813466
magnetization : 0.000012 0.000000 -0.000000
magnetization/charge: 0.000001 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000012 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 8.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9902 4.9905 11.2080 11.2080 11.2080 11.2081 11.2081 11.2081
12.0974 12.0974 12.0975 12.0975 38.8595 38.8600 41.0134 41.0135
41.0136 41.0137 41.0137 41.0138
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5709 5.5713 11.0933 11.0934 11.3098 11.3098 11.3099 11.3099
12.0670 12.0670 12.0671 12.0671 34.2719 34.2722 39.2717 39.2721
39.7090 39.7090 39.7093 39.7094
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1556 7.1559 10.9588 10.9588 11.3781 11.3781 11.3782 11.3782
12.1896 12.1896 12.1897 12.1897 27.5290 27.5293 38.3742 38.3742
38.3745 38.3745 38.4655 38.4659
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7609 8.7611 11.2483 11.2483 11.2484 11.2484 11.7747 11.7749
12.5381 12.5381 12.5383 12.5383 21.8063 21.8065 37.4530 37.4534
37.7376 37.7377 37.7379 37.7379
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1171 9.1171 11.1735 11.1735 11.1736 11.1736 12.7129 12.7129
12.7131 12.7131 13.4640 13.4643 18.6450 18.6451 37.0205 37.0208
37.6117 37.6117 37.6119 37.6119
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7619 5.7623 10.9792 10.9793 11.4012 11.4012 11.4014 11.4014
11.8966 11.8967 12.1833 12.1834 36.7463 36.7463 36.7466 36.7466
36.7674 36.7678 38.6740 38.6743
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0144 7.0148 10.7556 10.7557 11.4385 11.4386 11.5594 11.5595
11.9801 11.9802 12.3154 12.3155 30.0791 30.0794 34.8364 34.8367
36.4460 36.4464 38.9422 38.9423
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7305 8.7307 10.8329 10.8329 11.1875 11.1876 11.4958 11.4959
12.6007 12.6009 12.8121 12.8121 23.9443 23.9446 34.0868 34.0871
34.9383 34.9386 36.6377 36.6380
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3878 9.3879 10.9698 10.9698 11.3767 11.3768 11.6254 11.6254
12.7250 12.7251 14.6420 14.6421 19.3239 19.3241 32.8143 32.8146
34.6297 34.6300 36.4063 36.4066
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3158 9.3159 11.0432 11.0433 11.3759 11.3760 11.4872 11.4873
12.4917 12.4919 14.0581 14.0581 20.5857 20.5859 31.5896 31.5899
36.5324 36.5326 37.3112 37.3115
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2143 8.2146 10.8132 10.8132 11.2624 11.2625 11.5140 11.5142
12.0384 12.0386 12.8291 12.8292 25.8878 25.8881 31.4957 31.4960
39.3196 39.3199 39.7094 39.7098
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4955 6.4958 10.9049 10.9050 11.3984 11.3985 11.4805 11.4806
11.8765 11.8767 12.2858 12.2860 32.0421 32.0425 32.7830 32.7833
41.5265 41.5268 42.4820 42.4824
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7947 7.7951 10.4411 10.4412 11.6388 11.6389 11.9264 11.9264
11.9265 11.9265 12.3924 12.3926 32.3401 32.3401 32.3404 32.3404
33.7605 33.7608 34.5455 34.5457
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0248 9.0250 10.2404 10.2405 11.4562 11.4563 12.0263 12.0265
12.6292 12.6294 12.9911 12.9911 26.9792 26.9794 30.3543 30.3546
31.0988 31.0991 35.0377 35.0380
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7716 9.7716 10.3343 10.3343 11.2705 11.2706 11.9015 11.9017
12.7567 12.7568 15.5328 15.5329 21.6020 21.6022 27.6758 27.6760
31.3022 31.3026 35.1336 35.1339
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0235 10.0235 10.5318 10.5318 11.0743 11.0743 11.7968 11.7969
12.5138 12.5140 16.7767 16.7768 20.0946 20.0948 26.0431 26.0433
32.9719 32.9722 35.8424 35.8427
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6291 9.6293 10.6835 10.6835 10.9007 10.9008 11.7497 11.7498
12.0993 12.0994 14.2093 14.2093 24.5978 24.5980 26.0260 26.0262
35.8995 35.8998 37.3880 37.3884
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2096 9.2097 9.9227 9.9227 12.5608 12.5608 12.5609 12.5609
12.6046 12.6047 13.2887 13.2889 26.4717 26.4720 29.3001 29.3001
29.3004 29.3005 33.3083 33.3087
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4549 9.4549 9.8773 9.8773 12.2084 12.2085 12.4771 12.4772
12.8019 12.8021 15.9145 15.9148 23.7234 23.7236 25.2528 25.2531
29.0133 29.0137 34.1895 34.1897
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8661 9.8661 10.1146 10.1146 11.5137 11.5138 12.2448 12.2450
12.6564 12.6566 19.0072 19.0075 20.5158 20.5161 22.9146 22.9149
30.3248 30.3251 34.7838 34.7841
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2634 9.2634 9.7138 9.7138 12.6932 12.6934 12.8677 12.8677
12.8679 12.8679 16.0644 16.0648 22.1106 22.1108 28.1799 28.1799
28.1802 28.1803 32.9239 32.9246
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3846 8.3849 10.5309 10.5310 11.2088 11.2089 11.9356 11.9357
11.9885 11.9886 12.8669 12.8670 28.3795 28.3798 29.1681 29.1684
34.7032 34.7035 39.7251 39.7255
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6556 9.6557 10.6106 10.6106 10.9315 10.9316 11.8060 11.8061
12.4660 12.4662 14.3828 14.3829 22.9167 22.9169 28.5922 28.5925
31.6513 31.6516 39.6661 39.6665
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8948 9.8948 10.5935 10.5935 11.1653 11.1653 11.6939 11.6940
12.6542 12.6543 16.6922 16.6924 19.1441 19.1443 29.3154 29.3157
29.7918 29.7921 39.3671 39.3676
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6183 9.6183 10.1207 10.1207 11.4223 11.4223 12.3991 12.3992
12.5569 12.5571 14.7922 14.7923 25.8714 25.8717 26.6514 26.6517
27.2671 27.2674 37.8996 37.9000
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
9.9981 9.9981 10.2707 10.2708 11.1300 11.1301 12.1309 12.1310
12.7401 12.7403 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
27.1027 27.1030 39.0191 39.0194
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2772 10.2773 10.4616 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1281 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2133 40.2138
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.5982 9.5982 9.9509 9.9509 11.8903 11.8903 12.4295 12.4297
12.8679 12.8681 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0247 26.0250 37.2958 37.2961
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0339 10.0339 10.6838 10.6838 10.6838 10.6838 12.0642 12.0643
12.8683 12.8685 20.9525 20.9525 20.9528 20.9528 23.1344 23.1346
24.0553 24.0556 44.6542 44.6546
k = 0.2500 0.0000 0.0000 ( 165 PWs) bands (ev):
5.7619 5.7623 10.9792 10.9793 11.4012 11.4012 11.4014 11.4014
11.8966 11.8967 12.1833 12.1834 36.7463 36.7463 36.7466 36.7466
36.7674 36.7678 38.6741 38.6744
k = 0.3750-0.1250-0.1250 ( 160 PWs) bands (ev):
7.0144 7.0148 10.7556 10.7557 11.4385 11.4386 11.5594 11.5595
11.9801 11.9802 12.3154 12.3155 30.0791 30.0794 34.8364 34.8367
36.4460 36.4464 38.9421 38.9423
k = 0.5000-0.2500-0.2500 ( 158 PWs) bands (ev):
8.7305 8.7307 10.8329 10.8329 11.1875 11.1876 11.4958 11.4959
12.6007 12.6009 12.8121 12.8121 23.9443 23.9446 34.0867 34.0870
34.9383 34.9386 36.6377 36.6380
k =-0.3750 0.6250 0.6250 ( 163 PWs) bands (ev):
9.3878 9.3879 10.9697 10.9698 11.3767 11.3768 11.6254 11.6254
12.7250 12.7251 14.6420 14.6421 19.3239 19.3241 32.8143 32.8146
34.6297 34.6300 36.4063 36.4066
k =-0.2500 0.5000 0.5000 ( 161 PWs) bands (ev):
9.3158 9.3159 11.0432 11.0433 11.3759 11.3760 11.4872 11.4873
12.4917 12.4919 14.0581 14.0581 20.5857 20.5859 31.5896 31.5899
36.5324 36.5327 37.3112 37.3115
k =-0.1250 0.3750 0.3750 ( 159 PWs) bands (ev):
8.2143 8.2146 10.8132 10.8132 11.2624 11.2625 11.5140 11.5142
12.0384 12.0386 12.8291 12.8292 25.8878 25.8881 31.4957 31.4960
39.3195 39.3199 39.7095 39.7097
k = 0.0000 0.2500 0.2500 ( 160 PWs) bands (ev):
6.4955 6.4958 10.9049 10.9050 11.3984 11.3985 11.4805 11.4806
11.8765 11.8767 12.2858 12.2860 32.0422 32.0424 32.7830 32.7833
41.5266 41.5268 42.4819 42.4823
k = 0.5000 0.0000 0.0000 ( 165 PWs) bands (ev):
7.7947 7.7951 10.4411 10.4412 11.6388 11.6389 11.9264 11.9264
11.9265 11.9265 12.3924 12.3926 32.3401 32.3401 32.3404 32.3404
33.7605 33.7608 34.5455 34.5458
k = 0.6250-0.1250-0.1250 ( 162 PWs) bands (ev):
9.0248 9.0250 10.2404 10.2405 11.4562 11.4563 12.0263 12.0265
12.6292 12.6294 12.9911 12.9911 26.9792 26.9794 30.3543 30.3546
31.0988 31.0991 35.0377 35.0380
k =-0.2500 0.7500 0.7500 ( 158 PWs) bands (ev):
9.7716 9.7716 10.3343 10.3343 11.2705 11.2706 11.9015 11.9017
12.7567 12.7568 15.5328 15.5329 21.6020 21.6022 27.6758 27.6760
31.3022 31.3026 35.1336 35.1339
k =-0.1250 0.6250 0.6250 ( 162 PWs) bands (ev):
10.0235 10.0235 10.5318 10.5318 11.0743 11.0743 11.7968 11.7969
12.5138 12.5140 16.7767 16.7768 20.0946 20.0948 26.0431 26.0433
32.9719 32.9722 35.8424 35.8427
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
9.6291 9.6293 10.6835 10.6835 10.9007 10.9008 11.7497 11.7498
12.0993 12.0994 14.2093 14.2093 24.5978 24.5980 26.0260 26.0262
35.8995 35.8998 37.3880 37.3884
k = 0.7500 0.0000 0.0000 ( 162 PWs) bands (ev):
9.2096 9.2097 9.9227 9.9227 12.5608 12.5608 12.5609 12.5609
12.6046 12.6047 13.2887 13.2889 26.4717 26.4720 29.3001 29.3001
29.3004 29.3004 33.3084 33.3089
k =-0.1250 0.8750 0.8750 ( 164 PWs) bands (ev):
9.4549 9.4549 9.8773 9.8773 12.2084 12.2085 12.4771 12.4772
12.8019 12.8021 15.9145 15.9148 23.7234 23.7236 25.2528 25.2531
29.0133 29.0137 34.1895 34.1898
k = 0.0000 0.7500 0.7500 ( 168 PWs) bands (ev):
9.8661 9.8661 10.1146 10.1146 11.5137 11.5138 12.2448 12.2450
12.6564 12.6566 19.0072 19.0075 20.5158 20.5161 22.9146 22.9149
30.3248 30.3251 34.7838 34.7841
k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev):
9.2634 9.2634 9.7138 9.7138 12.6932 12.6934 12.8677 12.8677
12.8679 12.8679 16.0644 16.0648 22.1106 22.1108 28.1799 28.1799
28.1802 28.1803 32.9239 32.9242
k = 0.5000 0.0000-0.2500 ( 156 PWs) bands (ev):
8.3846 8.3849 10.5309 10.5310 11.2088 11.2089 11.9356 11.9357
11.9885 11.9886 12.8669 12.8670 28.3795 28.3798 29.1681 29.1684
34.7032 34.7035 39.7252 39.7255
k = 0.0000-0.2500 0.5000 ( 156 PWs) bands (ev):
8.3846 8.3849 10.5309 10.5310 11.2088 11.2089 11.9356 11.9357
11.9885 11.9886 12.8669 12.8670 28.3795 28.3798 29.1681 29.1684
34.7032 34.7035 39.7252 39.7255
k =-0.3750 0.8750 0.6250 ( 161 PWs) bands (ev):
9.6556 9.6557 10.6106 10.6106 10.9315 10.9316 11.8060 11.8061
12.4660 12.4662 14.3828 14.3829 22.9167 22.9169 28.5922 28.5925
31.6513 31.6516 39.6661 39.6665
k = 0.8750 0.6250-0.3750 ( 161 PWs) bands (ev):
9.6556 9.6557 10.6106 10.6106 10.9315 10.9316 11.8060 11.8061
12.4660 12.4662 14.3828 14.3829 22.9167 22.9169 28.5922 28.5925
31.6513 31.6516 39.6661 39.6665
k =-0.2500 0.7500 0.5000 ( 164 PWs) bands (ev):
9.8948 9.8948 10.5935 10.5935 11.1653 11.1653 11.6939 11.6940
12.6542 12.6543 16.6922 16.6924 19.1441 19.1443 29.3154 29.3157
29.7918 29.7921 39.3672 39.3676
k =-0.2500 1.0000 0.7500 ( 166 PWs) bands (ev):
9.6183 9.6183 10.1207 10.1207 11.4223 11.4223 12.3991 12.3992
12.5569 12.5571 14.7922 14.7923 25.8714 25.8717 26.6514 26.6517
27.2671 27.2674 37.8997 37.9000
k = 1.0000 0.7500-0.2500 ( 166 PWs) bands (ev):
9.6183 9.6183 10.1207 10.1207 11.4223 11.4223 12.3991 12.3992
12.5569 12.5571 14.7922 14.7923 25.8714 25.8717 26.6514 26.6517
27.2671 27.2674 37.8996 37.9001
k =-0.1250 0.8750 0.6250 ( 161 PWs) bands (ev):
9.9981 9.9981 10.2707 10.2708 11.1300 11.1301 12.1309 12.1310
12.7401 12.7403 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
27.1027 27.1030 39.0191 39.0194
k = 0.8750 0.6250-0.1250 ( 161 PWs) bands (ev):
9.9981 9.9981 10.2707 10.2708 11.1301 11.1301 12.1309 12.1310
12.7401 12.7403 18.0189 18.0191 21.2267 21.2269 24.7951 24.7954
27.1027 27.1030 39.0191 39.0194
k = 0.0000 0.7500 0.5000 ( 158 PWs) bands (ev):
10.2772 10.2773 10.4616 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1281 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2133 40.2137
k = 0.7500 0.5000 0.0000 ( 158 PWs) bands (ev):
10.2772 10.2773 10.4616 10.4616 10.7071 10.7072 12.0097 12.0098
12.5610 12.5612 17.1279 17.1281 21.9662 21.9665 24.2080 24.2082
28.8752 28.8755 40.2133 40.2136
k =-1.0000 0.0000-0.2500 ( 164 PWs) bands (ev):
9.5982 9.5982 9.9509 9.9509 11.8903 11.8903 12.4295 12.4297
12.8679 12.8681 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0247 26.0250 37.2958 37.2961
k = 0.0000-0.2500-1.0000 ( 164 PWs) bands (ev):
9.5982 9.5982 9.9509 9.9509 11.8903 11.8903 12.4295 12.4297
12.8679 12.8681 17.7242 17.7245 22.3926 22.3928 24.9302 24.9305
26.0246 26.0250 37.2958 37.2961
k =-1.0000 0.0000-0.5000 ( 156 PWs) bands (ev):
10.0339 10.0339 10.6838 10.6838 10.6838 10.6838 12.0642 12.0643
12.8683 12.8685 20.9525 20.9525 20.9528 20.9528 23.1344 23.1346
24.0553 24.0556 44.6541 44.6551
the Fermi energy is 14.5034 ev
! total energy = -87.84037038 Ry
Harris-Foulkes estimate = -87.84037037 Ry
estimated scf accuracy < 1.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24674333 Ry
hartree contribution = 18.89597102 Ry
xc contribution = -14.05723805 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00021872 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
init_run : 0.28s CPU 0.35s WALL ( 1 calls)
electrons : 6.53s CPU 8.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.17s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 5.60s CPU 7.07s WALL ( 9 calls)
sum_band : 0.80s CPU 1.02s WALL ( 9 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls)
newd : 0.08s CPU 0.08s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.04s WALL ( 1121 calls)
ccgdiagg : 4.36s CPU 5.46s WALL ( 531 calls)
wfcrot : 1.34s CPU 1.71s WALL ( 531 calls)
Called by sum_band:
sum_band:bec : 0.03s CPU 0.04s WALL ( 531 calls)
addusdens : 0.17s CPU 0.19s WALL ( 9 calls)
Called by *cgdiagg:
h_psi : 3.62s CPU 4.44s WALL ( 28086 calls)
s_psi : 0.36s CPU 0.52s WALL ( 55641 calls)
cdiaghg : 0.16s CPU 0.20s WALL ( 531 calls)
Called by h_psi:
h_psi:pot : 3.57s CPU 4.39s WALL ( 28086 calls)
h_psi:calbec : 0.32s CPU 0.46s WALL ( 28086 calls)
vloc_psi : 2.96s CPU 3.58s WALL ( 28086 calls)
add_vuspsi : 0.22s CPU 0.27s WALL ( 28086 calls)
h_1psi : 3.01s CPU 3.69s WALL ( 27555 calls)
General routines
calbec : 0.61s CPU 0.84s WALL ( 56172 calls)
fft : 0.08s CPU 0.10s WALL ( 307 calls)
ffts : 0.00s CPU 0.00s WALL ( 76 calls)
fftw : 2.45s CPU 3.05s WALL ( 173940 calls)
interpolate : 0.02s CPU 0.02s WALL ( 76 calls)
davcio : 0.00s CPU 0.00s WALL ( 59 calls)
Parallel routines
fft_scatter : 1.20s CPU 1.66s WALL ( 174323 calls)
PWSCF : 7.00s CPU 8.81s WALL
This run was terminated on: 15: 9:24 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
