Program PWSCF v.5.2.0 starts on 5Sep2015 at 10:40:14 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 Serial version Waiting for input... Reading input from standard input 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1007 1007 323 20591 20591 3761 bravais-lattice index = 7 lattice parameter (alat) = 7.3708 a.u. unit-cell volume = 213.0897 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 38.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.1000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.370765 celldm(2)= 0.000000 celldm(3)= 1.064277 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.500000 0.532139 ) a(2) = ( 0.500000 0.500000 0.532139 ) a(3) = ( -0.500000 -0.500000 0.532139 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.939605 ) b(3) = ( -1.000000 0.000000 0.939605 ) PseudoPot. # 1 for Ti read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/Ti.pz-sp-van.UPF MD5 check sum: 3b044d7f544bbb9c182a530769bfb638 Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Pb read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/Pb.pz-d-van.UPF MD5 check sum: 4e1e5920686a026ae26139ac417581ff Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for O read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/O.pz-van_ak.UPF MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 4 for O read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/O.pz-van_ak.UPF MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Ti1 12.00 47.86700 Ti( 1.00) Pb1 14.00 207.21000 Pb( 1.00) O1 6.00 15.99940 O ( 1.00) O2 6.00 15.99940 O ( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class and the name of the first element: E 1 identity Cartesian axes site n. atom positions (alat units) 1 Ti1 tau( 1) = ( -0.0168500 -0.0168500 0.0179331 ) 2 Pb1 tau( 2) = ( 0.2500000 -0.2500000 0.7982080 ) 3 O2 tau( 3) = ( -0.3044000 -0.3044000 0.3239660 ) 4 O1 tau( 4) = ( 0.1938500 -0.3061500 0.3258285 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ti1 tau( 1) = ( 0.0000000 0.0000000 0.0337000 ) 2 Pb1 tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O2 tau( 3) = ( 0.0000000 0.0000000 0.6088000 ) 4 O1 tau( 4) = ( 0.5000000 0.0000000 0.1123000 ) number of k points= 36 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( -0.2500000 0.0000000 0.2349012), wk = 0.0625000 k( 3) = ( 0.5000000 0.0000000 -0.4698023), wk = 0.0312500 k( 4) = ( -0.2500000 0.2500000 0.4698023), wk = 0.0625000 k( 5) = ( 0.5000000 0.2500000 -0.2349012), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 7) = ( 0.5000000 -0.5000000 -0.9396047), wk = 0.0312500 k( 8) = ( 0.0000000 0.0000000 0.4698023), wk = 0.0625000 k( 9) = ( 0.7500000 0.0000000 -0.2349012), wk = 0.0625000 k( 10) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000 k( 11) = ( 0.7500000 -0.7500000 -0.9396047), wk = 0.0625000 k( 12) = ( 0.5000000 -0.5000000 -0.4698023), wk = 0.0625000 k( 13) = ( 0.0000000 0.0000000 -0.9396047), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 0.2349012), wk = 0.0625000 k( 15) = ( 0.0000000 -0.2500000 -0.2349012), wk = 0.0625000 k( 16) = ( 0.0000000 0.2500000 -0.2349012), wk = 0.0625000 k( 17) = ( -0.5000000 0.0000000 -0.4698023), wk = 0.0312500 k( 18) = ( 0.0000000 0.5000000 0.4698023), wk = 0.0312500 k( 19) = ( 0.0000000 -0.5000000 0.4698023), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.4698023), wk = 0.0625000 k( 21) = ( 0.2500000 0.2500000 -0.4698023), wk = 0.0625000 k( 22) = ( -0.2500000 -0.2500000 -0.4698023), wk = 0.0625000 k( 23) = ( -0.5000000 -0.2500000 -0.2349012), wk = 0.0625000 k( 24) = ( -0.5000000 0.2500000 0.2349012), wk = 0.0625000 k( 25) = ( 0.5000000 -0.2500000 0.2349012), wk = 0.0625000 k( 26) = ( 0.2500000 0.5000000 0.2349012), wk = 0.0625000 k( 27) = ( -0.2500000 -0.5000000 0.2349012), wk = 0.0625000 k( 28) = ( 0.2500000 -0.5000000 -0.2349012), wk = 0.0625000 k( 29) = ( -0.2500000 0.5000000 -0.2349012), wk = 0.0625000 k( 30) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 31) = ( -0.5000000 -0.5000000 0.9396047), wk = 0.0312500 k( 32) = ( -0.7500000 0.0000000 -0.2349012), wk = 0.0625000 k( 33) = ( 0.0000000 0.7500000 0.2349012), wk = 0.0625000 k( 34) = ( 0.0000000 -0.7500000 0.2349012), wk = 0.0625000 k( 35) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000 k( 36) = ( -0.7500000 -0.7500000 0.9396047), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 11) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 13) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 15) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0625000 k( 16) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500 k( 18) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500 k( 19) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500 k( 20) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 23) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 25) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 26) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0625000 k( 27) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0625000 k( 28) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 29) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0625000 k( 30) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 31) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0312500 k( 32) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0625000 k( 33) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0625000 k( 34) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0625000 k( 35) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 36) = ( 0.5000000 -0.2500000 1.2500000), wk = 0.0625000 Dense grid: 20591 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.00 Mb ( 2619, 50) NL pseudopotentials 2.08 Mb ( 2619, 52) Each V/rho on FFT grid 0.98 Mb ( 64000) Each G-vector array 0.16 Mb ( 20591) G-vector shells 0.01 Mb ( 1266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.99 Mb ( 2619, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.04 Mb ( 52, 50) Arrays for rho mixing 7.81 Mb ( 64000, 8) Initial potential from superposition of free atoms starting charge 36.99817, renormalised to 38.00000 Starting wfc are 27 randomized atomic wfcs + 23 random wfc total cpu time spent up to now is 10.7 secs per-process dynamical memory: 33.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 73.8 secs total energy = -299.18754819 Ry Harris-Foulkes estimate = -299.30060711 Ry estimated scf accuracy < 1.77331222 Ry iteration # 2 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 104.2 secs total energy = -298.56176653 Ry Harris-Foulkes estimate = -299.19342371 Ry estimated scf accuracy < 1.39779922 Ry iteration # 3 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 1.1 total cpu time spent up to now is 132.9 secs total energy = -298.76127132 Ry Harris-Foulkes estimate = -298.78003508 Ry estimated scf accuracy < 0.08902121 Ry iteration # 4 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.8 total cpu time spent up to now is 163.4 secs total energy = -298.74482870 Ry Harris-Foulkes estimate = -298.76483238 Ry estimated scf accuracy < 0.04186209 Ry iteration # 5 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.9 total cpu time spent up to now is 195.2 secs total energy = -298.74703460 Ry Harris-Foulkes estimate = -298.75007935 Ry estimated scf accuracy < 0.00859157 Ry iteration # 6 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 2.5 total cpu time spent up to now is 225.7 secs total energy = -298.74595824 Ry Harris-Foulkes estimate = -298.74736111 Ry estimated scf accuracy < 0.00244510 Ry iteration # 7 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.43E-06, avg # of iterations = 2.4 total cpu time spent up to now is 257.2 secs total energy = -298.74654896 Ry Harris-Foulkes estimate = -298.74659105 Ry estimated scf accuracy < 0.00018437 Ry iteration # 8 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 2.1 total cpu time spent up to now is 285.0 secs total energy = -298.74652325 Ry Harris-Foulkes estimate = -298.74655825 Ry estimated scf accuracy < 0.00008025 Ry iteration # 9 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 317.9 secs total energy = -298.74657029 Ry Harris-Foulkes estimate = -298.74657150 Ry estimated scf accuracy < 0.00000642 Ry iteration # 10 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 347.8 secs total energy = -298.74656920 Ry Harris-Foulkes estimate = -298.74657008 Ry estimated scf accuracy < 0.00000252 Ry iteration # 11 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.63E-09, avg # of iterations = 1.1 total cpu time spent up to now is 374.0 secs total energy = -298.74657508 Ry Harris-Foulkes estimate = -298.74657512 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 403.7 secs total energy = -298.74657554 Ry Harris-Foulkes estimate = -298.74657561 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 433.5 secs total energy = -298.74657536 Ry Harris-Foulkes estimate = -298.74657537 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 14 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.71E-12, avg # of iterations = 2.4 total cpu time spent up to now is 467.1 secs total energy = -298.74657521 Ry Harris-Foulkes estimate = -298.74657526 Ry estimated scf accuracy < 2.0E-09 Ry iteration # 15 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.16E-12, avg # of iterations = 1.0 total cpu time spent up to now is 495.7 secs total energy = -298.74657527 Ry Harris-Foulkes estimate = -298.74657527 Ry estimated scf accuracy < 7.1E-10 Ry iteration # 16 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 1.0 total cpu time spent up to now is 522.9 secs total energy = -298.74657524 Ry Harris-Foulkes estimate = -298.74657524 Ry estimated scf accuracy < 3.0E-11 Ry iteration # 17 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 553.1 secs total energy = -298.74657522 Ry Harris-Foulkes estimate = -298.74657522 Ry estimated scf accuracy < 1.9E-11 Ry iteration # 18 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 581.8 secs total energy = -298.74657522 Ry Harris-Foulkes estimate = -298.74657522 Ry estimated scf accuracy < 9.8E-12 Ry iteration # 19 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 608.8 secs total energy = -298.74657522 Ry Harris-Foulkes estimate = -298.74657522 Ry estimated scf accuracy < 3.3E-12 Ry iteration # 20 ecut= 80.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 636.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2619 PWs) bands (ev): -33.0742 -11.4906 -10.0455 -8.6952 -0.7338 0.4819 2.7174 4.1168 4.4435 5.2907 8.5046 14.4481 16.0595 16.7084 17.7159 19.7262 19.8525 22.6914 24.9600 25.4484 26.4245 29.9885 30.5349 32.0764 34.1902 35.1363 36.7021 38.8296 40.3140 41.4435 42.0261 44.0054 47.1529 48.2491 49.5405 51.9580 53.6660 54.6790 55.4154 55.7327 57.1880 58.2222 59.0703 60.0964 61.5181 61.9511 62.9549 64.1643 64.4868 66.5037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9782 0.0544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.0000 0.2349 ( 2578 PWs) bands (ev): -32.7780 -13.1634 -10.5359 -8.9643 0.5550 1.3528 3.8806 4.6391 5.0300 6.2350 7.7684 14.4097 15.1370 16.5772 17.3564 19.1486 19.9547 21.9106 22.9607 25.4039 26.5683 29.9262 30.7080 32.5793 33.9520 35.5197 36.9563 38.7661 40.1167 42.9166 43.5637 45.9260 46.8983 47.7752 48.7679 52.0017 52.6048 53.9819 55.0471 55.6029 56.0300 58.3286 59.0420 59.5225 60.6647 61.4694 62.6509 63.5252 64.5601 65.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0679 0.1304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0000-0.4698 ( 2582 PWs) bands (ev): -32.4595 -14.5979 -10.9419 -9.1908 1.9917 2.4902 4.7823 5.0230 5.1340 6.0187 8.4328 13.4112 14.8781 16.1634 17.1619 18.6966 20.7508 21.0864 23.2812 24.8047 26.5600 27.5032 30.6570 32.5334 34.2743 35.2444 36.1527 39.2150 41.6329 43.3342 44.9144 46.3277 48.4023 49.0326 50.3903 50.7876 52.3599 53.9648 54.8846 55.2304 55.6213 57.2242 57.6794 59.0544 59.8540 60.5657 62.4426 62.8985 64.0171 65.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0246 0.5014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.4698 ( 2577 PWs) bands (ev): -32.4634 -14.5633 -10.7785 -9.2227 1.3525 2.9158 4.7634 4.8240 5.2092 5.8247 7.2784 13.4129 15.0652 17.1329 18.3922 19.2063 20.7900 22.2286 23.5498 24.5841 26.1606 27.6568 30.0782 32.0224 32.9209 36.0062 36.7047 38.7899 40.9887 42.9795 43.5745 45.0063 46.9025 48.5972 49.3437 50.2825 52.0317 53.5580 55.1100 55.5394 56.4696 56.9123 58.9111 59.6266 61.0064 62.1987 63.8900 64.6607 65.5182 66.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0104 0.7461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2500-0.2349 ( 2569 PWs) bands (ev): -32.7654 -13.2128 -10.6724 -9.0113 1.0262 2.2094 3.9937 4.5521 5.2362 6.2716 7.0081 12.7442 14.8248 16.8055 17.5290 18.6498 20.6815 21.3909 23.0060 26.8092 27.5392 29.0849 30.1763 31.7377 32.9115 35.6614 37.6672 40.4832 41.3987 43.5107 44.4170 45.4691 46.7433 48.4947 49.3877 50.6080 51.6120 53.0964 54.0209 55.5249 55.8019 56.7498 58.4844 58.8079 60.0677 60.3518 62.9394 63.9604 64.7961 65.6529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0472 -0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.0000 ( 2569 PWs) bands (ev): -33.0622 -11.5859 -10.1653 -8.7534 0.0235 0.7750 2.8046 3.9490 4.5564 5.5149 7.9036 13.2349 15.9807 17.2197 17.5039 19.0634 20.3768 21.8257 24.7209 26.3699 26.9171 29.3951 30.9828 32.1975 33.7574 35.0103 37.5407 39.0945 41.0120 41.6640 43.1059 46.0846 46.2527 48.3415 49.1293 50.6665 52.0006 53.8507 55.3178 55.5254 56.4608 57.1207 58.9831 59.4218 61.1759 61.8963 63.1578 63.9276 65.0839 66.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9812 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.9396 ( 2542 PWs) bands (ev): -33.0503 -11.6879 -10.2600 -8.8009 0.2146 1.6941 2.9272 3.7504 5.0286 5.8446 6.8885 12.6744 15.4541 16.6998 17.1745 17.8900 20.8132 22.4877 25.6720 27.0404 27.9151 28.7266 30.2347 31.9680 33.5180 35.1904 37.7334 39.2409 41.3846 44.0974 44.6717 45.9362 46.0168 46.8903 47.8676 50.0796 52.0189 52.4691 54.4257 55.4482 56.2970 56.4390 59.0318 60.4727 61.1497 61.7251 62.3498 63.3867 64.5279 65.8179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4698 ( 2571 PWs) bands (ev): -32.7689 -13.1549 -10.6536 -9.0803 0.6972 2.2249 3.9880 4.5772 5.1269 6.0408 7.8590 13.0824 14.1350 16.2613 17.4635 18.3466 21.2596 23.0821 24.7671 25.6417 26.2836 29.1701 31.2427 32.0551 32.4529 35.0877 35.7837 39.5686 40.9575 42.8382 44.1605 45.0000 46.3021 47.8288 50.3932 51.6573 53.0053 54.1799 54.6213 55.5091 56.5749 57.2097 58.2807 58.9110 60.7254 61.2809 61.6596 64.5269 65.3697 66.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.0424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.7500 0.0000-0.2349 ( 2568 PWs) bands (ev): -32.4513 -14.5890 -11.0429 -9.3230 2.1131 2.9469 4.8141 5.0513 5.5922 6.7629 8.4112 12.5944 13.6052 14.9120 17.5557 18.3463 20.7845 21.7037 23.4782 25.6717 26.6973 27.5001 30.2449 32.1950 33.7279 35.7012 36.7666 39.9739 41.4120 43.4847 44.6582 46.6630 48.0835 49.0422 50.3721 51.7659 52.5178 53.3223 54.2260 54.6278 55.5894 56.0405 57.6222 58.6590 59.6324 60.0207 62.6274 63.7831 64.5628 65.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0428 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0000 0.0000 ( 2584 PWs) bands (ev): -32.7681 -13.1631 -10.6374 -9.1363 0.6986 1.9028 3.9507 4.4714 5.2968 6.7440 8.0412 13.9034 15.5698 16.1785 17.1524 17.8597 19.5239 20.3974 22.4727 26.3977 26.8569 29.9781 31.2677 32.3662 33.0424 35.2548 39.1686 40.1087 41.8208 42.7751 44.4346 45.6416 46.4448 48.3234 50.5262 51.0968 52.1188 52.9365 55.1085 55.4009 55.7617 56.2848 57.8565 58.7534 59.1811 60.5196 61.7098 63.1208 64.7018 66.1392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0173 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.7500-0.7500-0.9396 ( 2596 PWs) bands (ev): -32.7576 -13.1973 -10.7876 -9.1479 1.2703 2.5713 4.0459 4.4812 5.4849 6.9213 7.2769 12.6882 13.8282 15.0766 17.2052 17.6367 20.8592 21.8770 24.5568 27.2698 27.9868 28.5267 30.4415 32.2155 33.5661 34.7828 36.5582 40.0125 42.3778 42.7904 44.6640 45.8877 46.5127 49.0233 49.5652 50.5317 52.3043 53.3193 54.5158 55.2986 55.9110 56.2891 57.1857 58.8767 59.6461 60.2050 62.1023 64.0628 65.5297 66.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.5000-0.4698 ( 2552 PWs) bands (ev): -32.7638 -13.1701 -10.6171 -9.1152 1.0691 2.7614 4.2153 4.6102 5.0645 5.4881 6.0757 12.3905 16.4932 16.7295 18.0400 18.8096 19.9731 22.4389 24.4682 26.0033 27.0325 28.9027 29.1232 30.7537 33.4534 35.7987 38.4119 39.8622 40.8762 43.9652 44.3668 45.0746 46.5222 47.1466 48.7089 49.3827 53.0109 53.9471 54.4574 55.1476 55.6948 56.9294 58.8611 59.3117 59.7674 61.4544 62.7018 64.3015 65.5323 66.5176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0010 -0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9396 ( 2560 PWs) bands (ev): -32.4431 -14.5805 -11.1508 -9.4354 2.0913 3.5571 4.9443 5.0167 6.2681 7.6338 8.4855 11.6714 12.3283 14.5352 15.6037 18.2962 21.0373 23.3054 23.7644 26.0150 27.1549 28.5331 30.5827 31.1157 32.6310 35.2942 36.3629 40.4348 41.7564 42.9610 45.5071 46.8407 48.3376 48.9569 49.7516 51.2475 52.9833 53.8180 54.4920 55.2521 55.8348 55.9615 58.0440 58.7708 59.8511 60.4634 60.5879 62.5876 63.2303 65.2385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0000 0.2349 ( 2578 PWs) bands (ev): -33.0634 -11.4917 -10.1745 -8.8457 -0.6316 1.2917 2.7694 4.0736 4.4743 5.5284 8.1542 13.9142 15.8655 16.7446 18.0328 18.9786 20.2027 21.6206 24.2849 26.2618 26.8375 29.3796 30.4645 32.4882 33.8330 34.9544 36.8389 39.3215 41.2726 41.9943 43.9763 44.7487 46.5813 47.5636 49.1558 51.8163 53.6017 54.5702 54.8250 55.6043 56.5111 57.8462 58.7981 59.1747 60.6530 61.7237 62.3211 63.5696 64.4599 66.1653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0098 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2500-0.2349 ( 2578 PWs) bands (ev): -32.7816 -13.1150 -10.3625 -8.9947 0.0459 1.4876 3.9136 4.5090 5.2110 5.9786 7.0802 12.8743 15.2893 18.3450 19.1199 19.5456 20.6118 22.7872 24.2530 24.8112 25.5043 29.6934 30.1213 31.6218 34.1453 35.5815 36.8772 37.9243 39.2571 40.1045 42.8019 44.7648 46.7526 48.3084 50.3849 51.3183 53.4306 54.5887 55.5585 56.1734 56.8772 58.5605 59.2291 60.5249 60.8216 61.7247 62.7990 63.3063 65.1690 66.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0037 0.6766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.2349 ( 2578 PWs) bands (ev): -33.0594 -11.5722 -10.3201 -8.7694 0.2199 1.1294 2.8064 4.1263 4.7320 5.1089 7.8554 12.5588 15.7585 17.2468 17.9202 18.4762 20.1920 23.0010 25.6442 26.4550 27.0495 27.9039 29.1542 32.4718 34.3951 37.5303 37.6223 38.7952 40.1909 41.3415 42.9432 45.8557 47.2055 47.9607 49.3886 50.9053 51.8812 53.6636 54.8211 55.7567 56.4058 57.4804 58.2868 59.5213 60.2353 61.2726 62.8202 63.9785 65.5822 66.5976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5568 -0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.4698 ( 2582 PWs) bands (ev): -33.0526 -11.4933 -10.3082 -8.9635 -0.6523 2.2953 2.8353 3.9099 4.7867 6.0568 7.2657 13.5412 16.2583 16.3766 16.9489 18.4756 20.0675 21.8034 25.1300 26.4447 27.7338 28.3138 29.9489 32.2527 33.1047 35.6531 37.2713 39.1627 41.5592 43.9180 44.5650 45.7712 47.0663 47.4409 49.5454 50.2111 51.1892 52.4324 55.3161 55.5411 56.9737 58.2535 59.0672 60.3035 60.9166 61.1810 62.8617 63.8295 64.4350 65.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9596 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000 0.4698 ( 2582 PWs) bands (ev): -32.4672 -14.5311 -10.6058 -9.2545 1.0423 3.1901 4.4562 4.7876 4.9574 5.6267 6.6218 13.3623 15.0482 18.7247 19.3171 19.5985 21.3982 23.2413 23.3446 24.8041 25.7106 27.6977 29.6028 31.0137 34.4241 35.5281 36.0732 37.1706 37.6408 40.8586 44.9559 45.2719 46.7645 48.5327 50.4188 51.0935 52.3693 52.8823 55.2737 55.5244 56.5657 57.6433 59.4727 60.7051 61.9427 62.2888 63.8493 64.3820 65.0591 65.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4698 ( 2582 PWs) bands (ev): -33.0446 -11.6636 -10.5493 -8.8307 0.9554 1.9025 3.0283 4.4921 4.7113 5.1326 7.3102 11.6205 14.3089 15.9761 17.0513 18.9886 22.5788 23.3117 25.2975 25.5132 27.6618 28.2028 28.5382 33.3977 35.7108 36.4964 37.9876 39.7666 40.6257 42.2850 43.4782 44.2457 47.9592 48.3993 48.7242 50.0548 51.4792 51.9498 52.8300 55.4940 55.9824 56.3300 59.0598 60.1613 60.9934 61.7590 63.4668 64.1919 65.3144 66.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.4698 ( 2577 PWs) bands (ev): -33.0486 -11.5712 -10.4454 -8.9003 0.1287 2.1205 2.9339 4.0945 4.7253 5.7682 7.1913 12.4692 15.1606 16.3899 17.1004 18.4644 21.5415 21.9279 25.6503 27.2359 27.8577 28.3338 28.5842 31.9413 34.3302 35.4660 37.4533 39.9819 41.1609 43.2185 44.6323 45.5062 46.6403 47.5288 49.1295 49.9265 52.4553 52.7604 55.0765 55.4968 56.3800 57.2956 58.0908 59.7174 60.2161 61.5806 62.5305 63.3478 64.8005 65.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5208 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.4698 ( 2577 PWs) bands (ev): -32.7624 -13.2071 -10.7894 -9.0469 1.7014 2.2211 4.1940 4.6974 4.8907 5.7306 7.2393 12.7606 14.6449 15.9315 17.5693 18.1087 20.8154 22.0573 24.7384 26.2585 27.1889 28.5753 29.1575 32.1742 34.3260 36.3775 37.7515 38.9181 40.1782 43.4874 45.2145 45.9192 47.7708 48.1068 49.0067 50.7660 51.6050 52.7475 54.4554 55.4810 56.0182 56.6070 57.9673 58.9094 59.7936 61.3032 62.8047 63.8050 64.9431 65.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9223 -0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.2500-0.4698 ( 2577 PWs) bands (ev): -32.7703 -13.1221 -10.4644 -9.1460 0.2002 2.5443 4.0610 4.4119 5.4802 5.6780 6.7294 12.2727 15.4142 17.7680 18.6330 19.4025 21.0569 22.4681 23.6541 25.6814 26.3638 28.6780 29.9751 31.7289 32.7915 34.9571 36.9191 38.6444 40.7384 43.0330 43.9153 44.5928 46.5603 48.3242 48.9571 51.0835 52.2599 54.2485 55.1779 55.5504 56.7700 57.3438 59.3438 60.3870 60.7472 61.8968 63.0358 63.6989 65.0931 66.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0177 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2500-0.2349 ( 2569 PWs) bands (ev): -33.0515 -11.5850 -10.2839 -8.9083 0.0209 1.7843 2.8985 3.8811 4.4279 6.1142 7.3304 12.6417 16.5218 16.8075 17.3945 18.4502 19.5057 21.9676 24.6937 27.0166 27.3913 28.6647 30.6193 31.9336 34.0373 35.0808 38.2462 39.7061 41.9875 42.9011 43.2170 45.4848 46.1745 47.7189 48.5688 50.4994 52.5706 53.7091 54.4844 55.5338 56.4097 57.7949 58.5463 59.3668 60.8327 61.0293 61.7557 62.1486 64.7274 66.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9820 -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.2349 ( 2569 PWs) bands (ev): -32.4593 -14.5679 -10.8768 -9.3042 1.7874 2.7899 4.7431 5.0306 5.2113 5.8333 7.9251 14.3399 15.6406 16.4442 16.8329 18.1769 19.7745 21.5065 23.0955 25.1507 26.2352 27.4132 31.0792 31.8158 33.2355 36.0213 38.3610 39.9691 40.9454 43.5102 44.1415 46.0054 47.1052 48.9483 50.2061 50.5815 52.0639 53.2038 54.4402 55.2425 55.5945 57.2219 58.0291 59.0590 60.0625 61.1137 62.5047 63.2934 64.7360 65.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0127 0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2500 0.2349 ( 2569 PWs) bands (ev): -32.7664 -13.1267 -10.5956 -9.1908 0.2625 2.8205 4.0009 4.6902 5.2896 6.1777 6.8532 13.1258 15.9598 16.6165 18.0163 18.4326 19.6430 21.3829 23.2411 26.6830 27.3885 28.7507 29.3888 31.4296 32.7664 36.3276 36.9433 40.3537 41.5033 43.9400 44.6858 46.3671 47.0825 47.8008 49.3243 50.0173 52.0396 53.1855 54.8456 55.7010 56.1287 57.4442 58.6111 59.3194 60.2267 61.1214 62.7385 63.2983 64.1007 65.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0190 -0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5000 0.2349 ( 2569 PWs) bands (ev): -32.7690 -13.1608 -10.5151 -9.0458 0.7944 2.0975 4.0319 4.6517 5.1748 5.5307 6.7023 12.0790 15.3033 17.6019 18.9170 19.0786 20.9484 22.2038 24.2131 25.8797 27.0455 28.8186 30.4683 31.9111 32.3139 35.2998 36.6039 38.7938 40.6183 42.8324 43.2315 44.6945 46.2835 48.4624 49.8604 50.6668 52.2051 54.3077 54.9326 55.5758 55.7866 57.2616 58.5532 59.5409 60.8679 61.7828 63.2164 63.8112 64.7751 65.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0031 -0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.5000 0.2349 ( 2569 PWs) bands (ev): -33.0475 -11.6760 -10.4010 -8.8299 0.6449 1.8201 2.9885 3.9075 4.8784 5.6440 6.9810 12.1845 14.9354 15.8629 17.5460 18.5476 21.6237 22.4489 26.2089 26.9509 27.6396 28.3785 28.6049 32.5570 34.3712 35.5381 37.9221 39.4380 41.2391 42.8673 44.8601 45.7735 46.6384 47.8942 48.6000 49.7561 51.5127 52.1132 54.4779 55.0210 55.6495 57.2035 58.5222 59.9676 60.0017 61.1933 62.7837 63.9649 65.0983 66.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2525 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.2349 ( 2569 PWs) bands (ev): -32.4631 -14.5361 -10.7137 -9.3247 1.3053 3.2131 4.5412 4.8405 4.9549 5.5678 7.5101 13.6253 15.4625 17.3019 18.0930 19.2556 21.2231 21.9463 23.1033 25.0385 25.8310 27.8957 29.8488 31.6851 32.8302 35.8478 36.6891 38.9544 41.4679 42.2170 43.5294 45.6424 47.3378 48.4169 49.2213 50.2936 51.6214 53.6848 54.9893 55.2662 55.6377 58.1808 59.1955 60.4938 61.1637 61.7323 63.7819 64.3054 65.3158 66.0427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.5000-0.2349 ( 2569 PWs) bands (ev): -32.7621 -13.1595 -10.7610 -9.1291 1.3824 2.5506 4.2805 4.7976 4.9597 5.2872 7.0856 13.0738 15.1921 16.2840 17.2046 17.7745 20.7021 22.1036 24.6841 26.8452 27.2845 28.3499 28.7348 32.1418 33.7218 36.4303 37.3254 39.4391 40.7205 43.1480 44.5774 46.7691 47.8513 48.3631 49.0153 51.0291 51.5773 52.8421 53.7834 55.5563 55.7131 56.7501 57.3571 58.6648 60.2179 61.3600 62.9839 63.8430 64.9686 66.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0063 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.0000 ( 2569 PWs) bands (ev): -32.7778 -13.1189 -10.4851 -9.0661 0.2085 1.7290 3.8925 4.6972 5.0674 6.0833 7.4685 14.3435 16.1064 16.4842 17.6319 18.4773 20.4131 21.5029 23.4013 25.5436 26.1812 29.7244 30.4741 31.9813 33.4148 35.7272 37.2169 39.5352 40.7746 42.7356 43.2173 45.1935 47.7579 48.1988 49.1306 50.7861 52.7267 54.4788 54.6444 55.5758 56.5566 57.7995 58.8081 59.1439 60.1806 61.4530 63.1546 63.7089 64.4604 65.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0194 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.9396 ( 2542 PWs) bands (ev): -32.4590 -14.5417 -10.8340 -9.3719 1.6770 3.0816 4.5764 4.7842 5.1533 5.4541 8.7312 14.3512 15.3261 15.8125 17.2247 18.8152 19.8161 21.4901 23.4704 25.2874 26.3972 27.2308 30.6089 31.6888 33.0452 35.9621 36.6940 39.2722 41.6960 43.6404 44.8812 46.8129 48.7357 49.4850 49.7790 50.9975 52.4253 52.7134 53.2515 55.0497 55.6724 56.8349 57.9145 59.4661 60.0555 61.4001 62.0594 63.0361 64.5196 65.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.0000-0.2349 ( 2568 PWs) bands (ev): -32.7589 -13.1550 -10.7613 -9.2269 0.6734 3.0038 4.0463 4.5060 5.4849 6.8038 7.6472 13.1577 13.9169 15.5378 16.6722 17.3592 20.8609 21.8554 24.5568 26.8969 27.7596 28.2395 30.4370 31.7057 33.8767 34.7326 36.8296 39.8003 42.3592 42.7520 45.0718 45.8656 47.1883 48.1413 50.1127 50.7635 52.2241 53.6934 54.9114 55.1325 55.5636 56.2818 57.8865 58.5167 59.3815 61.4169 62.8836 63.7187 65.1410 66.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9778 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7500 0.2349 ( 2568 PWs) bands (ev): -32.4552 -14.5553 -10.8871 -9.3495 1.5695 3.3500 4.8050 4.9014 5.7505 6.2377 7.2601 12.7227 13.2649 17.0198 17.6185 18.9046 21.4383 23.0963 23.6422 25.4398 26.7168 27.3713 30.4963 31.2065 33.2650 34.4874 35.7014 39.7394 40.5860 42.3806 45.8979 46.4289 47.0642 47.9048 49.1980 50.7768 53.0056 53.8893 54.8353 55.2816 55.6826 57.1342 57.9871 58.8590 61.0619 61.4908 62.6439 64.3853 64.7830 66.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0413 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7500 0.2349 ( 2568 PWs) bands (ev): -32.7546 -13.1918 -10.9120 -9.1604 1.6859 2.7552 4.3341 4.5230 5.1621 6.3756 7.7253 12.3420 14.1980 14.7554 16.1461 17.3346 20.6451 23.3460 25.7098 27.4684 27.7982 28.6233 29.0178 32.2399 33.1854 34.9207 36.5189 41.1832 41.8261 43.1278 44.1891 45.6364 47.9159 48.5165 49.5917 50.6554 51.1676 53.0576 54.1547 54.8258 55.6039 56.6544 58.0681 59.1246 60.2954 61.2971 62.6851 63.6893 65.0168 65.6206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000 0.0000 ( 2584 PWs) bands (ev): -32.7673 -13.1498 -10.6484 -9.0855 1.1829 1.9945 4.0216 4.7859 5.0666 5.4631 7.4654 12.8570 14.4338 16.7389 17.6850 18.2383 21.0089 23.0313 24.6369 26.1724 26.9160 28.9007 30.6878 31.9747 32.8807 35.0394 35.9177 39.4453 40.7830 42.5404 43.8954 45.5393 46.9276 48.9291 49.9960 51.9565 52.2690 53.2453 54.2439 55.1069 55.5844 57.5133 57.7016 58.8064 59.9138 61.6381 62.7961 64.0690 65.4179 65.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9570 -0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500-0.7500 0.9396 ( 2596 PWs) bands (ev): -32.4511 -14.5601 -10.9949 -9.4066 1.8935 3.3136 4.8029 4.9571 5.6560 6.1590 8.5372 13.1089 13.8636 15.2630 17.1496 17.9330 20.9613 21.7958 23.4680 25.7409 26.9116 27.5092 29.9741 32.0120 33.3170 35.3158 36.7903 40.0065 42.1398 43.0537 46.3359 47.2099 47.6731 48.5751 49.7702 51.2180 52.2645 52.7057 53.8878 55.3231 55.7150 56.3971 57.8975 58.4980 59.3688 60.0989 62.0627 62.6674 65.2281 65.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0434 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 25.2244 ev ! total energy = -298.74657522 Ry Harris-Foulkes estimate = -298.74657522 Ry estimated scf accuracy < 1.7E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -50.05424221 Ry hartree contribution = 63.28799476 Ry xc contribution = -45.78179092 Ry ewald contribution = -266.19853685 Ry convergence has been achieved in 20 iterations Writing output data file PbTiO3.save init_run : 10.15s CPU 10.45s WALL ( 1 calls) electrons : 613.07s CPU 625.83s WALL ( 1 calls) Called by init_run: wfcinit : 7.43s CPU 7.68s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 518.22s CPU 529.17s WALL ( 20 calls) sum_band : 88.06s CPU 89.41s WALL ( 20 calls) v_of_rho : 0.36s CPU 0.36s WALL ( 21 calls) v_h : 0.07s CPU 0.07s WALL ( 21 calls) v_xc : 0.29s CPU 0.29s WALL ( 21 calls) newd : 4.47s CPU 4.89s WALL ( 21 calls) mix_rho : 2.11s CPU 2.16s WALL ( 20 calls) Called by c_bands: init_us_2 : 5.05s CPU 6.40s WALL ( 1476 calls) cegterg : 506.55s CPU 513.12s WALL ( 720 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.07s WALL ( 720 calls) addusdens : 4.69s CPU 5.28s WALL ( 20 calls) Called by *egterg: h_psi : 345.33s CPU 346.92s WALL ( 2017 calls) s_psi : 19.15s CPU 19.18s WALL ( 2017 calls) g_psi : 2.25s CPU 2.25s WALL ( 1261 calls) cdiaghg : 27.62s CPU 27.69s WALL ( 1981 calls) cegterg:over : 45.82s CPU 46.03s WALL ( 1261 calls) cegterg:upda : 23.38s CPU 23.45s WALL ( 1261 calls) cegterg:last : 16.87s CPU 16.91s WALL ( 734 calls) Called by h_psi: h_psi:vloc : 296.32s CPU 297.16s WALL ( 2017 calls) h_psi:vnl : 47.77s CPU 48.48s WALL ( 2017 calls) add_vuspsi : 19.01s CPU 19.68s WALL ( 2017 calls) General routines calbec : 40.79s CPU 40.86s WALL ( 2737 calls) fft : 0.33s CPU 0.34s WALL ( 124 calls) ffts : 1.00s CPU 1.01s WALL ( 355 calls) fftw : 324.48s CPU 325.44s WALL ( 193330 calls) davcio : 1.26s CPU 4.42s WALL ( 2538 calls) PWSCF : 10m23.92s CPU 10m37.19s WALL This run was terminated on: 10:50:51 5Sep2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=