Program PWSCF v.5.1.1 starts on 14Nov2015 at 9:31:32 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P 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 83 48 14 2349 1020 158 Max 84 49 15 2352 1035 162 Sum 4021 2335 673 112843 49371 7661 bravais-lattice index = 14 lattice parameter (alat) = 12.5856 a.u. unit-cell volume = 947.4646 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.585575 celldm(2)= 1.000000 celldm(3)= 0.548799 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.548799 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.822161 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ru 16.00 101.07000 Ru( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) 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 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3036936), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6073871), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9110807), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3036936), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6073871), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9110807), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3036936), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6073871), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9110807), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3036936), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6073871), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9110807), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 112843 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 49371 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 268, 86) NL pseudopotentials 0.52 Mb ( 134, 252) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2352) G-vector shells 0.01 Mb ( 1025) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 268, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.66 Mb ( 252, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.98992, renormalised to 72.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 53.9 secs per-process dynamical memory: 60.1 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 67.7 secs total energy = -655.34437514 Ry Harris-Foulkes estimate = -655.69712190 Ry estimated scf accuracy < 0.79831828 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.4 total cpu time spent up to now is 82.0 secs total energy = -655.44466438 Ry Harris-Foulkes estimate = -655.72297214 Ry estimated scf accuracy < 1.27357062 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.1 total cpu time spent up to now is 92.0 secs total energy = -655.57095319 Ry Harris-Foulkes estimate = -655.57637522 Ry estimated scf accuracy < 0.11901364 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.8 total cpu time spent up to now is 102.3 secs total energy = -655.53376263 Ry Harris-Foulkes estimate = -655.57874673 Ry estimated scf accuracy < 0.31515547 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.1 total cpu time spent up to now is 113.8 secs total energy = -655.56733325 Ry Harris-Foulkes estimate = -655.54738380 Ry estimated scf accuracy < 0.15437119 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 123.4 secs total energy = -655.56232271 Ry Harris-Foulkes estimate = -655.57396724 Ry estimated scf accuracy < 0.05087579 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 136.2 secs total energy = -655.57277105 Ry Harris-Foulkes estimate = -655.56583595 Ry estimated scf accuracy < 0.06401029 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 145.5 secs total energy = -655.57320481 Ry Harris-Foulkes estimate = -655.57439779 Ry estimated scf accuracy < 0.01486813 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.6 total cpu time spent up to now is 155.1 secs total energy = -655.57353482 Ry Harris-Foulkes estimate = -655.57350698 Ry estimated scf accuracy < 0.00112985 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 6.8 total cpu time spent up to now is 170.1 secs total energy = -655.57385695 Ry Harris-Foulkes estimate = -655.57363316 Ry estimated scf accuracy < 0.00027268 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 2.9 total cpu time spent up to now is 180.5 secs total energy = -655.57383787 Ry Harris-Foulkes estimate = -655.57386824 Ry estimated scf accuracy < 0.00056040 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 2.0 total cpu time spent up to now is 189.8 secs total energy = -655.57411170 Ry Harris-Foulkes estimate = -655.57385607 Ry estimated scf accuracy < 0.00003707 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 202.2 secs total energy = -655.57411548 Ry Harris-Foulkes estimate = -655.57412028 Ry estimated scf accuracy < 0.00037283 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 210.7 secs total energy = -655.57414878 Ry Harris-Foulkes estimate = -655.57411653 Ry estimated scf accuracy < 0.00011193 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 219.1 secs total energy = -655.57421053 Ry Harris-Foulkes estimate = -655.57414954 Ry estimated scf accuracy < 0.00000831 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 227.5 secs total energy = -655.57423205 Ry Harris-Foulkes estimate = -655.57421066 Ry estimated scf accuracy < 0.00003880 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 236.0 secs total energy = -655.57425347 Ry Harris-Foulkes estimate = -655.57423210 Ry estimated scf accuracy < 0.00002347 Ry iteration # 18 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 244.4 secs total energy = -655.57426118 Ry Harris-Foulkes estimate = -655.57425355 Ry estimated scf accuracy < 0.00006345 Ry iteration # 19 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 252.8 secs total energy = -655.57426080 Ry Harris-Foulkes estimate = -655.57426123 Ry estimated scf accuracy < 0.00010301 Ry iteration # 20 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 261.3 secs total energy = -655.57426298 Ry Harris-Foulkes estimate = -655.57426081 Ry estimated scf accuracy < 0.00009507 Ry iteration # 21 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 269.7 secs total energy = -655.57426025 Ry Harris-Foulkes estimate = -655.57426300 Ry estimated scf accuracy < 0.00012658 Ry iteration # 22 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 279.6 secs total energy = -655.57425840 Ry Harris-Foulkes estimate = -655.57426026 Ry estimated scf accuracy < 0.00011391 Ry iteration # 23 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 288.1 secs total energy = -655.57426084 Ry Harris-Foulkes estimate = -655.57425842 Ry estimated scf accuracy < 0.00008559 Ry iteration # 24 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 296.5 secs total energy = -655.57425820 Ry Harris-Foulkes estimate = -655.57426085 Ry estimated scf accuracy < 0.00009192 Ry iteration # 25 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 304.9 secs total energy = -655.57426444 Ry Harris-Foulkes estimate = -655.57425833 Ry estimated scf accuracy < 0.00003719 Ry iteration # 26 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 313.4 secs total energy = -655.57426815 Ry Harris-Foulkes estimate = -655.57426446 Ry estimated scf accuracy < 0.00002721 Ry iteration # 27 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 321.8 secs total energy = -655.57427949 Ry Harris-Foulkes estimate = -655.57426824 Ry estimated scf accuracy < 0.00000549 Ry iteration # 28 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 331.6 secs total energy = -655.57427744 Ry Harris-Foulkes estimate = -655.57427976 Ry estimated scf accuracy < 0.00006052 Ry iteration # 29 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 341.2 secs total energy = -655.57427463 Ry Harris-Foulkes estimate = -655.57427745 Ry estimated scf accuracy < 0.00004700 Ry iteration # 30 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 350.9 secs total energy = -655.57428007 Ry Harris-Foulkes estimate = -655.57427480 Ry estimated scf accuracy < 0.00000733 Ry iteration # 31 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 359.3 secs total energy = -655.57428153 Ry Harris-Foulkes estimate = -655.57428007 Ry estimated scf accuracy < 0.00001015 Ry iteration # 32 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 367.8 secs total energy = -655.57428636 Ry Harris-Foulkes estimate = -655.57428160 Ry estimated scf accuracy < 0.00000059 Ry iteration # 33 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 377.4 secs total energy = -655.57428691 Ry Harris-Foulkes estimate = -655.57428640 Ry estimated scf accuracy < 0.00000899 Ry iteration # 34 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 385.8 secs total energy = -655.57428679 Ry Harris-Foulkes estimate = -655.57428691 Ry estimated scf accuracy < 0.00000643 Ry iteration # 35 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 396.1 secs total energy = -655.57428960 Ry Harris-Foulkes estimate = -655.57428687 Ry estimated scf accuracy < 0.00000008 Ry iteration # 36 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.2 total cpu time spent up to now is 408.4 secs total energy = -655.57429001 Ry Harris-Foulkes estimate = -655.57428964 Ry estimated scf accuracy < 0.00000447 Ry iteration # 37 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 418.0 secs total energy = -655.57428927 Ry Harris-Foulkes estimate = -655.57429002 Ry estimated scf accuracy < 0.00000848 Ry iteration # 38 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 431.8 secs total energy = -655.57429017 Ry Harris-Foulkes estimate = -655.57428931 Ry estimated scf accuracy < 0.00000075 Ry iteration # 39 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 442.6 secs total energy = -655.57429035 Ry Harris-Foulkes estimate = -655.57429017 Ry estimated scf accuracy < 0.00000211 Ry iteration # 40 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 451.3 secs total energy = -655.57429061 Ry Harris-Foulkes estimate = -655.57429035 Ry estimated scf accuracy < 0.00000132 Ry iteration # 41 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 459.8 secs total energy = -655.57429090 Ry Harris-Foulkes estimate = -655.57429061 Ry estimated scf accuracy < 0.00000115 Ry iteration # 42 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 469.1 secs total energy = -655.57429086 Ry Harris-Foulkes estimate = -655.57429090 Ry estimated scf accuracy < 0.00000252 Ry iteration # 43 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 477.5 secs total energy = -655.57429099 Ry Harris-Foulkes estimate = -655.57429086 Ry estimated scf accuracy < 0.00000183 Ry iteration # 44 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 485.9 secs total energy = -655.57429076 Ry Harris-Foulkes estimate = -655.57429099 Ry estimated scf accuracy < 0.00000319 Ry iteration # 45 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 496.1 secs total energy = -655.57429096 Ry Harris-Foulkes estimate = -655.57429077 Ry estimated scf accuracy < 0.00000060 Ry iteration # 46 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 504.5 secs total energy = -655.57429118 Ry Harris-Foulkes estimate = -655.57429096 Ry estimated scf accuracy < 0.00000034 Ry iteration # 47 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 513.2 secs total energy = -655.57429128 Ry Harris-Foulkes estimate = -655.57429118 Ry estimated scf accuracy < 0.00000059 Ry iteration # 48 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 522.9 secs total energy = -655.57429132 Ry Harris-Foulkes estimate = -655.57429128 Ry estimated scf accuracy < 0.00000079 Ry iteration # 49 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 531.8 secs total energy = -655.57429130 Ry Harris-Foulkes estimate = -655.57429132 Ry estimated scf accuracy < 0.00000090 Ry iteration # 50 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 540.3 secs total energy = -655.57429139 Ry Harris-Foulkes estimate = -655.57429130 Ry estimated scf accuracy < 0.00000040 Ry iteration # 51 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 548.7 secs total energy = -655.57429142 Ry Harris-Foulkes estimate = -655.57429139 Ry estimated scf accuracy < 0.00000084 Ry iteration # 52 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 557.1 secs total energy = -655.57429133 Ry Harris-Foulkes estimate = -655.57429142 Ry estimated scf accuracy < 0.00000161 Ry iteration # 53 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 565.6 secs total energy = -655.57429136 Ry Harris-Foulkes estimate = -655.57429133 Ry estimated scf accuracy < 0.00000082 Ry iteration # 54 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 574.0 secs total energy = -655.57429134 Ry Harris-Foulkes estimate = -655.57429136 Ry estimated scf accuracy < 0.00000102 Ry iteration # 55 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 585.2 secs total energy = -655.57429134 Ry Harris-Foulkes estimate = -655.57429134 Ry estimated scf accuracy < 0.00000082 Ry iteration # 56 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 593.9 secs total energy = -655.57429137 Ry Harris-Foulkes estimate = -655.57429135 Ry estimated scf accuracy < 0.00000060 Ry iteration # 57 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 602.4 secs total energy = -655.57429137 Ry Harris-Foulkes estimate = -655.57429137 Ry estimated scf accuracy < 0.00000052 Ry iteration # 58 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 612.6 secs total energy = -655.57429144 Ry Harris-Foulkes estimate = -655.57429137 Ry estimated scf accuracy < 0.00000014 Ry iteration # 59 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 621.1 secs total energy = -655.57429150 Ry Harris-Foulkes estimate = -655.57429144 Ry estimated scf accuracy < 0.00000008 Ry iteration # 60 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 630.4 secs total energy = -655.57429155 Ry Harris-Foulkes estimate = -655.57429150 Ry estimated scf accuracy < 0.00000004 Ry iteration # 61 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 638.8 secs total energy = -655.57429157 Ry Harris-Foulkes estimate = -655.57429155 Ry estimated scf accuracy < 0.00000009 Ry iteration # 62 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 647.2 secs total energy = -655.57429158 Ry Harris-Foulkes estimate = -655.57429157 Ry estimated scf accuracy < 0.00000015 Ry iteration # 63 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 655.7 secs total energy = -655.57429158 Ry Harris-Foulkes estimate = -655.57429158 Ry estimated scf accuracy < 0.00000018 Ry iteration # 64 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 664.1 secs total energy = -655.57429157 Ry Harris-Foulkes estimate = -655.57429158 Ry estimated scf accuracy < 0.00000024 Ry iteration # 65 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 672.5 secs total energy = -655.57429159 Ry Harris-Foulkes estimate = -655.57429157 Ry estimated scf accuracy < 0.00000008 Ry iteration # 66 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 681.0 secs total energy = -655.57429158 Ry Harris-Foulkes estimate = -655.57429159 Ry estimated scf accuracy < 0.00000023 Ry iteration # 67 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 689.7 secs total energy = -655.57429160 Ry Harris-Foulkes estimate = -655.57429158 Ry estimated scf accuracy < 0.00000015 Ry iteration # 68 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 698.2 secs total energy = -655.57429157 Ry Harris-Foulkes estimate = -655.57429160 Ry estimated scf accuracy < 0.00000044 Ry iteration # 69 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 706.6 secs total energy = -655.57429158 Ry Harris-Foulkes estimate = -655.57429157 Ry estimated scf accuracy < 0.00000017 Ry iteration # 70 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 715.0 secs total energy = -655.57429156 Ry Harris-Foulkes estimate = -655.57429158 Ry estimated scf accuracy < 0.00000019 Ry iteration # 71 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 2.0 total cpu time spent up to now is 724.3 secs total energy = -655.57429159 Ry Harris-Foulkes estimate = -655.57429156 Ry estimated scf accuracy < 0.00000001 Ry iteration # 72 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 736.1 secs total energy = -655.57429160 Ry Harris-Foulkes estimate = -655.57429159 Ry estimated scf accuracy < 0.00000003 Ry iteration # 73 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 744.6 secs total energy = -655.57429161 Ry Harris-Foulkes estimate = -655.57429160 Ry estimated scf accuracy < 0.00000002 Ry iteration # 74 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 753.0 secs total energy = -655.57429162 Ry Harris-Foulkes estimate = -655.57429161 Ry estimated scf accuracy < 0.00000001 Ry iteration # 75 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 total cpu time spent up to now is 761.4 secs total energy = -655.57429162 Ry Harris-Foulkes estimate = -655.57429162 Ry estimated scf accuracy < 0.00000002 Ry iteration # 76 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 total cpu time spent up to now is 769.9 secs total energy = -655.57429163 Ry Harris-Foulkes estimate = -655.57429162 Ry estimated scf accuracy < 0.00000001 Ry iteration # 77 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 total cpu time spent up to now is 778.3 secs total energy = -655.57429162 Ry Harris-Foulkes estimate = -655.57429163 Ry estimated scf accuracy < 0.00000001 Ry iteration # 78 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 788.3 secs total energy = -655.57429164 Ry Harris-Foulkes estimate = -655.57429163 Ry estimated scf accuracy < 0.00000006 Ry iteration # 79 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 798.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6191 PWs) bands (ev): -58.1959 -58.1959 -58.1750 -58.1750 -58.1750 -58.1750 -30.5697 -30.5697 -30.5636 -30.5636 -30.5090 -30.5090 -27.2951 -27.2951 -27.2512 -27.2512 -27.1404 -27.1404 -27.1116 -27.1116 -27.0976 -27.0976 -27.0727 -27.0727 3.8524 3.8524 5.5314 5.5314 6.3675 6.3675 9.1762 9.1762 9.2312 9.2312 9.6307 9.6307 9.6518 9.6518 9.7647 9.7647 10.1536 10.1536 10.8548 10.8548 10.8810 10.8810 10.9409 10.9409 11.6747 11.6747 11.7066 11.7066 11.8081 11.8081 12.0261 12.0261 12.0326 12.0326 12.3371 12.3371 12.3508 12.3508 12.6005 12.6005 12.6049 12.6049 14.0165 14.0165 14.5706 14.5706 14.6410 14.6410 14.7357 14.7357 14.8468 14.8468 14.8603 14.8603 15.4394 15.4394 15.4456 15.4456 15.9932 15.9932 16.0616 16.0616 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 k = 0.0000 0.0000 0.3037 ( 6226 PWs) bands (ev): -58.1956 -58.1956 -58.1749 -58.1749 -58.1749 -58.1749 -30.5707 -30.5707 -30.5643 -30.5642 -30.5107 -30.5107 -27.2955 -27.2955 -27.2502 -27.2502 -27.1418 -27.1405 -27.1149 -27.1137 -27.1026 -27.1026 -27.0754 -27.0754 4.1795 4.1795 5.6754 5.6754 6.2611 6.2611 9.4372 9.4623 9.5010 9.5010 9.6454 9.6454 9.8642 9.8886 9.9233 9.9233 10.0939 10.0939 10.9074 10.9103 10.9284 10.9284 10.9801 10.9801 11.3120 11.3120 11.3245 11.3805 11.4744 11.5299 11.5299 11.6010 11.6939 11.6939 12.2978 12.2978 12.3645 12.4015 13.0676 13.1074 13.1491 13.1491 13.1853 13.1853 14.2706 14.2706 14.8922 14.8922 14.9793 14.9858 15.0453 15.0453 15.2105 15.2105 15.3514 15.3678 15.3755 15.3755 16.0126 16.0126 16.0237 16.0703 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 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 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 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 0.0000 0.0000 0.0000 0.0000 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 0.6074 ( 6172 PWs) bands (ev): -58.1951 -58.1951 -58.1745 -58.1745 -58.1745 -58.1745 -30.5725 -30.5725 -30.5654 -30.5654 -30.5139 -30.5139 -27.2963 -27.2963 -27.2481 -27.2481 -27.1439 -27.1424 -27.1199 -27.1186 -27.1124 -27.1124 -27.0809 -27.0809 5.0230 5.0230 5.9625 5.9625 6.0551 6.0551 9.3929 9.3929 9.5595 9.5595 9.9282 9.9666 9.9684 9.9684 10.0133 10.0267 10.0769 10.0769 10.5510 10.5780 10.6162 10.6162 11.0254 11.0254 11.4426 11.4426 11.5578 11.5680 11.5680 11.6243 11.7905 11.7905 11.8055 11.8310 12.2337 12.2337 12.2893 12.3338 12.6528 12.6528 13.2991 13.3176 13.3176 13.3310 13.6547 13.6547 14.4564 14.4564 14.6940 14.7242 14.7351 14.7351 14.8910 14.8910 15.8411 15.8512 15.8734 15.8734 16.0170 16.0568 16.0812 16.0812 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 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 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 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 0.4223 0.4223 0.0000 0.0000 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 0.0000-0.9111 ( 6196 PWs) bands (ev): -58.1948 -58.1948 -58.1744 -58.1744 -58.1744 -58.1744 -30.5735 -30.5735 -30.5661 -30.5661 -30.5155 -30.5155 -27.2968 -27.2968 -27.2471 -27.2471 -27.1444 -27.1444 -27.1214 -27.1214 -27.1173 -27.1173 -27.0836 -27.0836 5.7001 5.7001 5.9547 5.9547 6.0437 6.0437 8.8580 8.8580 9.3142 9.3142 9.9028 9.9028 9.9528 9.9528 10.0330 10.0330 10.0571 10.0571 10.5358 10.5358 10.6320 10.6320 11.0763 11.0763 11.5161 11.5161 11.8667 11.8667 11.9101 11.9101 11.9289 11.9289 12.0141 12.0141 12.8641 12.8641 12.8958 12.8958 12.9410 12.9410 13.3181 13.3181 13.3360 13.3360 13.4023 13.4023 13.4894 13.4894 13.9156 13.9156 13.9313 13.9313 14.8813 14.8813 15.7504 15.7504 15.7733 15.7733 15.8999 15.8999 15.9841 15.9841 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6153 PWs) bands (ev): -58.1958 -58.1958 -58.1751 -58.1751 -58.1750 -58.1750 -30.5696 -30.5696 -30.5630 -30.5630 -30.5097 -30.5097 -27.2949 -27.2949 -27.2502 -27.2502 -27.1413 -27.1413 -27.1113 -27.1113 -27.0985 -27.0985 -27.0722 -27.0722 4.1387 4.1387 5.4472 5.4472 6.0389 6.0389 8.8150 8.8213 9.0197 9.0202 9.4922 9.5162 9.8059 9.8245 9.8630 9.8685 10.2425 10.2500 10.7842 10.7916 10.9085 10.9196 11.0207 11.0231 11.6157 11.6373 11.6664 11.6922 11.9210 11.9283 12.0567 12.1106 12.4289 12.4508 12.4527 12.5617 12.5969 12.6846 12.6873 12.6975 12.8248 12.8432 13.5876 13.5942 14.0237 14.0265 14.5227 14.5310 14.5580 14.6305 14.7495 14.7530 14.9355 15.0135 15.3100 15.3277 15.5676 15.5754 15.9877 15.9910 16.1011 16.1252 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 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 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 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 0.0056 0.0030 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 k = 0.0000 0.2887 0.3037 ( 6172 PWs) bands (ev): -58.1955 -58.1955 -58.1749 -58.1749 -58.1749 -58.1749 -30.5706 -30.5704 -30.5641 -30.5637 -30.5111 -30.5110 -27.2954 -27.2951 -27.2496 -27.2495 -27.1421 -27.1415 -27.1143 -27.1143 -27.1030 -27.1030 -27.0752 -27.0751 4.4373 4.4375 5.5948 5.5965 6.0360 6.0379 9.0199 9.0484 9.2647 9.2741 9.5494 9.5753 9.7527 9.8033 10.0665 10.0913 10.2785 10.2815 10.7958 10.8121 10.9862 11.0060 11.0297 11.0475 11.3225 11.3475 11.4126 11.4463 11.5587 11.6046 11.8648 11.8915 12.0656 12.0837 12.3889 12.4378 12.5446 12.5630 12.8252 12.8849 12.9726 12.9793 13.2297 13.2422 13.8311 13.8611 14.5736 14.5954 14.8058 14.8843 15.0128 15.0330 15.0873 15.1343 15.4478 15.4761 15.6205 15.6357 15.8954 15.9366 16.0739 16.1144 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 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 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 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 0.0001 0.0000 0.0000 0.0000 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 0.2887 0.6074 ( 6178 PWs) bands (ev): -58.1951 -58.1951 -58.1745 -58.1745 -58.1745 -58.1745 -30.5725 -30.5723 -30.5658 -30.5655 -30.5138 -30.5138 -27.2960 -27.2958 -27.2484 -27.2483 -27.1438 -27.1430 -27.1197 -27.1195 -27.1120 -27.1119 -27.0809 -27.0808 5.1811 5.1820 5.9159 5.9182 5.9970 5.9997 8.9169 8.9330 9.4761 9.4850 9.7268 9.7549 9.9930 10.0043 10.0789 10.1089 10.3482 10.3790 10.5992 10.6182 10.7097 10.7391 11.1879 11.2062 11.5167 11.5309 11.5436 11.5567 11.7146 11.7486 11.7713 11.8130 11.9162 11.9407 12.1375 12.1927 12.4057 12.4585 12.7309 12.7689 12.8958 12.9886 13.0933 13.1613 13.3586 13.3992 14.2444 14.2533 14.5577 14.5760 14.6858 14.7087 14.8834 14.8953 15.8383 15.8433 16.0077 16.0227 16.1194 16.1527 16.3469 16.3880 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 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 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 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 0.0004 0.0001 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 0.2887-0.9111 ( 6208 PWs) bands (ev): -58.1948 -58.1948 -58.1744 -58.1744 -58.1743 -58.1743 -30.5733 -30.5733 -30.5666 -30.5665 -30.5152 -30.5152 -27.2963 -27.2963 -27.2478 -27.2477 -27.1447 -27.1446 -27.1218 -27.1218 -27.1164 -27.1164 -27.0836 -27.0836 5.7008 5.7009 5.9593 5.9612 6.1018 6.1040 8.7376 8.7383 8.9402 8.9402 9.7434 9.7467 10.1663 10.1831 10.2347 10.2358 10.3174 10.3492 10.4921 10.5524 10.8069 10.8678 11.1347 11.1375 11.6647 11.6909 11.7656 11.7764 11.9014 11.9054 11.9445 12.0331 12.1903 12.2088 12.5540 12.5584 12.6269 12.6367 12.8775 12.9816 13.0066 13.0241 13.1721 13.2510 13.3251 13.3427 13.3651 13.3663 13.7026 13.7166 13.7583 13.7670 14.8665 14.8721 15.8157 15.8311 16.0884 16.1028 16.2833 16.3369 16.5087 16.5643 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6144 PWs) bands (ev): -58.1956 -58.1956 -58.1752 -58.1752 -58.1751 -58.1751 -30.5695 -30.5695 -30.5624 -30.5624 -30.5104 -30.5104 -27.2948 -27.2948 -27.2492 -27.2492 -27.1422 -27.1422 -27.1110 -27.1110 -27.0994 -27.0994 -27.0719 -27.0719 4.7707 4.7707 4.9754 4.9754 5.7563 5.7563 8.5976 8.5976 8.8328 8.8328 9.2365 9.2365 9.9884 9.9884 10.0137 10.0137 10.4797 10.4797 10.8451 10.8451 10.8995 10.8995 11.0915 11.0915 11.3023 11.3023 11.6092 11.6092 12.0839 12.0839 12.4709 12.4709 12.4889 12.4889 12.5040 12.5040 12.9314 12.9314 13.0146 13.0146 13.2214 13.2214 13.2737 13.2737 13.5580 13.5580 14.1078 14.1078 14.4506 14.4506 14.8407 14.8407 15.0718 15.0718 15.3582 15.3582 15.6156 15.6156 15.7673 15.7673 16.2476 16.2476 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 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 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 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 0.5277 0.5277 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 = 0.0000-0.5774 0.3037 ( 6164 PWs) bands (ev): -58.1955 -58.1955 -58.1750 -58.1750 -58.1749 -58.1749 -30.5706 -30.5702 -30.5639 -30.5632 -30.5115 -30.5115 -27.2952 -27.2948 -27.2491 -27.2489 -27.1425 -27.1425 -27.1148 -27.1137 -27.1035 -27.1035 -27.0749 -27.0748 4.9672 4.9681 5.2169 5.2195 5.8291 5.8324 8.7615 8.7901 9.1005 9.1027 9.2887 9.2981 9.7669 9.8212 10.4056 10.4244 10.4853 10.4937 10.7709 10.7814 10.8084 10.8519 11.1687 11.1869 11.2051 11.2366 11.5074 11.5209 11.5794 11.5908 12.1215 12.1261 12.3543 12.4422 12.4904 12.5285 12.5352 12.5684 12.7247 12.7255 13.1279 13.1883 13.2436 13.2990 13.3714 13.4466 14.5449 14.5648 14.6422 14.6713 14.6799 14.6892 15.2426 15.2683 15.5190 15.5824 15.6288 15.6930 15.9124 15.9475 16.1697 16.1702 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 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 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 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 0.0011 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 k = 0.0000-0.5774 0.6074 ( 6178 PWs) bands (ev): -58.1951 -58.1951 -58.1745 -58.1745 -58.1745 -58.1745 -30.5724 -30.5720 -30.5662 -30.5655 -30.5138 -30.5137 -27.2958 -27.2954 -27.2487 -27.2485 -27.1437 -27.1436 -27.1203 -27.1194 -27.1116 -27.1116 -27.0808 -27.0807 5.4152 5.4185 5.7938 5.7967 5.9461 5.9517 8.5509 8.5672 9.4762 9.4783 9.5874 9.6237 9.9335 9.9495 10.0595 10.0651 10.6818 10.7146 10.7602 10.8081 10.9995 11.0269 11.1235 11.1321 11.4217 11.4479 11.5112 11.5525 11.6739 11.6832 11.8673 11.8904 11.9131 12.0154 12.2478 12.2839 12.5678 12.5912 12.6025 12.6220 12.6247 12.6847 13.1018 13.1347 13.1416 13.2024 13.9705 14.0052 14.5612 14.5835 14.7115 14.7612 14.8670 14.8677 15.8986 15.9007 16.0729 16.1180 16.3474 16.3580 16.4037 16.4151 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 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 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 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 0.0003 0.0001 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 = 0.0000-0.5774-0.9111 ( 6184 PWs) bands (ev): -58.1949 -58.1949 -58.1744 -58.1744 -58.1743 -58.1743 -30.5731 -30.5731 -30.5670 -30.5670 -30.5148 -30.5148 -27.2959 -27.2959 -27.2484 -27.2484 -27.1448 -27.1448 -27.1221 -27.1221 -27.1156 -27.1156 -27.0836 -27.0836 5.7007 5.7007 5.9701 5.9701 6.1681 6.1681 8.3593 8.3593 9.1549 9.1549 9.4621 9.4621 10.2223 10.2223 10.2988 10.2988 10.5758 10.5758 10.9769 10.9769 11.0010 11.0010 11.2043 11.2043 11.6210 11.6210 11.6867 11.6867 11.9208 11.9208 11.9725 11.9725 12.2046 12.2046 12.3119 12.3119 12.4511 12.4511 12.6171 12.6171 12.8681 12.8681 12.9749 12.9749 13.2149 13.2149 13.3645 13.3645 13.7337 13.7337 13.8090 13.8090 14.8862 14.8862 16.0280 16.0280 16.5346 16.5346 16.6180 16.6180 16.9236 16.9236 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6155 PWs) bands (ev): -58.1956 -58.1956 -58.1751 -58.1751 -58.1751 -58.1751 -30.5695 -30.5695 -30.5625 -30.5625 -30.5104 -30.5104 -27.2948 -27.2948 -27.2492 -27.2492 -27.1423 -27.1423 -27.1110 -27.1110 -27.0994 -27.0994 -27.0719 -27.0719 4.6359 4.6359 5.2753 5.2753 5.5778 5.5778 8.6343 8.6343 8.9057 8.9057 9.0461 9.0461 9.9971 9.9971 10.2229 10.2229 10.2982 10.2982 10.8190 10.8190 10.9755 10.9755 11.1017 11.1017 11.2978 11.2978 11.9594 11.9594 12.0580 12.0580 12.1190 12.1190 12.4130 12.4130 12.6040 12.6040 12.7727 12.7727 12.8894 12.8894 13.2463 13.2463 13.5326 13.5326 13.8806 13.8806 13.9585 13.9585 14.4486 14.4486 14.8511 14.8511 14.9374 14.9374 15.1787 15.1787 15.4096 15.4096 15.7966 15.7966 16.4038 16.4038 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 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 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 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 0.5653 0.5653 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 0.4330 0.3037 ( 6165 PWs) bands (ev): -58.1955 -58.1955 -58.1749 -58.1749 -58.1749 -58.1749 -30.5705 -30.5703 -30.5639 -30.5633 -30.5115 -30.5115 -27.2951 -27.2949 -27.2491 -27.2490 -27.1425 -27.1425 -27.1148 -27.1137 -27.1035 -27.1035 -27.0749 -27.0748 4.8705 4.8710 5.4447 5.4469 5.6953 5.6977 8.8013 8.8158 9.0811 9.0852 9.1868 9.1939 9.8804 9.9113 10.3982 10.4006 10.4430 10.4474 10.8151 10.8338 10.8766 10.8847 11.0579 11.1082 11.1643 11.1887 11.6716 11.7067 11.7755 11.7889 11.9941 12.0314 12.1857 12.1947 12.4436 12.4683 12.5390 12.5749 12.7774 12.8030 13.0298 13.0691 13.2856 13.2909 13.4873 13.5649 14.4559 14.4664 14.8328 14.8536 14.9235 14.9284 15.1806 15.1817 15.2513 15.2599 15.5774 15.5863 15.7786 15.8239 16.1831 16.1960 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 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 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 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 0.4313 0.2592 0.0000 0.0000 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 0.4330 0.6074 ( 6190 PWs) bands (ev): -58.1951 -58.1951 -58.1745 -58.1745 -58.1745 -58.1745 -30.5723 -30.5721 -30.5662 -30.5655 -30.5137 -30.5137 -27.2957 -27.2955 -27.2487 -27.2486 -27.1438 -27.1437 -27.1203 -27.1194 -27.1116 -27.1116 -27.0808 -27.0807 5.4001 5.4017 5.8489 5.8499 5.9123 5.9146 8.6153 8.6226 9.3750 9.3771 9.3887 9.3920 10.1223 10.1454 10.3369 10.3539 10.5635 10.5661 10.7638 10.7849 10.7865 10.8033 11.1903 11.2061 11.4144 11.4300 11.5814 11.6689 11.6720 11.6973 11.9072 11.9127 12.0862 12.1491 12.1836 12.1939 12.3911 12.4080 12.5199 12.5341 12.7938 12.8060 13.0712 13.0821 13.1489 13.2026 14.0673 14.0707 14.5785 14.5985 14.6789 14.6980 14.8779 14.8864 15.9035 15.9073 16.1096 16.1252 16.2325 16.2642 16.4520 16.4572 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 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 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 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 0.0001 0.0000 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 0.4330-0.9111 ( 6174 PWs) bands (ev): -58.1949 -58.1949 -58.1743 -58.1743 -58.1743 -58.1743 -30.5731 -30.5731 -30.5670 -30.5670 -30.5148 -30.5148 -27.2959 -27.2959 -27.2484 -27.2484 -27.1448 -27.1448 -27.1221 -27.1221 -27.1156 -27.1156 -27.0836 -27.0836 5.7005 5.7005 6.0081 6.0081 6.1226 6.1226 8.3749 8.3749 9.1373 9.1373 9.4929 9.4929 10.2985 10.2985 10.4655 10.4655 10.5570 10.5570 10.6232 10.6232 10.9682 10.9682 11.0718 11.0718 11.6332 11.6332 11.9183 11.9183 11.9805 11.9805 12.0265 12.0265 12.3148 12.3148 12.3408 12.3408 12.3789 12.3789 12.4560 12.4560 12.8940 12.8940 12.9849 12.9849 13.1733 13.1733 13.4193 13.4193 13.7285 13.7285 13.8112 13.8112 14.8126 14.8126 16.1626 16.1626 16.5008 16.5008 16.6852 16.6852 16.8931 16.8932 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4521 ev ! total energy = -655.57429164 Ry Harris-Foulkes estimate = -655.57429164 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -290.57637242 Ry hartree contribution = 184.86356551 Ry xc contribution = -125.80557625 Ry ewald contribution = -424.05558873 Ry smearing contrib. (-TS) = -0.00031975 Ry convergence has been achieved in 79 iterations Writing output data file ZrSiRu.save init_run : 14.22s CPU 25.24s WALL ( 1 calls) electrons : 728.31s CPU 744.22s WALL ( 1 calls) Called by init_run: wfcinit : 4.77s CPU 5.52s WALL ( 1 calls) potinit : 0.55s CPU 1.53s WALL ( 1 calls) Called by electrons: c_bands : 572.05s CPU 585.23s WALL ( 79 calls) sum_band : 111.79s CPU 112.72s WALL ( 79 calls) v_of_rho : 1.07s CPU 1.66s WALL ( 80 calls) v_h : 0.07s CPU 0.08s WALL ( 80 calls) v_xc : 0.99s CPU 1.33s WALL ( 80 calls) newd : 41.54s CPU 41.73s WALL ( 80 calls) mix_rho : 0.93s CPU 1.82s WALL ( 79 calls) Called by c_bands: init_us_2 : 1.09s CPU 1.60s WALL ( 2544 calls) cegterg : 540.79s CPU 553.57s WALL ( 1264 calls) Called by sum_band: sum_band:bec : 12.58s CPU 12.75s WALL ( 1264 calls) addusdens : 14.55s CPU 14.55s WALL ( 79 calls) Called by *egterg: h_psi : 321.27s CPU 325.53s WALL ( 3108 calls) s_psi : 43.64s CPU 43.68s WALL ( 3108 calls) g_psi : 0.49s CPU 0.45s WALL ( 1828 calls) cdiaghg : 83.41s CPU 83.49s WALL ( 3092 calls) cegterg:over : 38.87s CPU 38.68s WALL ( 1828 calls) cegterg:upda : 7.26s CPU 7.76s WALL ( 1828 calls) cegterg:last : 6.33s CPU 6.60s WALL ( 1264 calls) Called by h_psi: h_psi:vloc : 233.69s CPU 235.92s WALL ( 3108 calls) h_psi:vnl : 86.95s CPU 88.82s WALL ( 3108 calls) add_vuspsi : 35.58s CPU 36.74s WALL ( 3108 calls) General routines calbec : 75.70s CPU 76.42s WALL ( 4372 calls) fft : 2.09s CPU 3.05s WALL ( 2464 calls) ffts : 0.25s CPU 0.29s WALL ( 636 calls) fftw : 273.24s CPU 275.43s WALL ( 1132576 calls) interpolate : 0.69s CPU 0.80s WALL ( 636 calls) Parallel routines fft_scatter : 175.26s CPU 176.70s WALL ( 1135676 calls) PWSCF : 12m32.41s CPU 13m33.19s WALL This run was terminated on: 9:45: 4 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=