Program PWSCF v.5.1.1 starts on 17Nov2015 at 19:12:13 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 47 14 2335 1016 158 Max 84 48 15 2338 1026 160 Sum 4021 2299 673 112183 48913 7613 bravais-lattice index = 14 lattice parameter (alat) = 12.5534 a.u. unit-cell volume = 940.3127 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 12.553450 celldm(2)= 1.000000 celldm(3)= 0.548848 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 0.548848 ) 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 1.821997 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 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 Hf 12.00 178.49000 Hf( 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 0.3036661), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6073322), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9109984), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3036661), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6073322), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9109984), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3036661), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6073322), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9109984), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3036661), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6073322), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9109984), 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: 112183 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 48913 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 260, 116) NL pseudopotentials 0.61 Mb ( 130, 306) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2337) G-vector shells 0.01 Mb ( 1104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 260, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 95.99097, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 46.3 secs per-process dynamical memory: 64.5 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 66.9 secs total energy = -1001.44290824 Ry Harris-Foulkes estimate = -1001.94883319 Ry estimated scf accuracy < 1.12013471 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.2 total cpu time spent up to now is 88.1 secs total energy = -1001.58786648 Ry Harris-Foulkes estimate = -1001.90015865 Ry estimated scf accuracy < 1.29320004 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 103.7 secs total energy = -1001.72660112 Ry Harris-Foulkes estimate = -1001.74292999 Ry estimated scf accuracy < 0.09002559 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 2.4 total cpu time spent up to now is 121.7 secs total energy = -1001.69549298 Ry Harris-Foulkes estimate = -1001.73607691 Ry estimated scf accuracy < 0.44308076 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 138.7 secs total energy = -1001.72643266 Ry Harris-Foulkes estimate = -1001.70385276 Ry estimated scf accuracy < 0.06129730 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 152.2 secs total energy = -1001.72597984 Ry Harris-Foulkes estimate = -1001.72795268 Ry estimated scf accuracy < 0.01352622 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.4 total cpu time spent up to now is 167.4 secs total energy = -1001.72891089 Ry Harris-Foulkes estimate = -1001.72654537 Ry estimated scf accuracy < 0.00043480 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 6.7 total cpu time spent up to now is 199.0 secs total energy = -1001.72801642 Ry Harris-Foulkes estimate = -1001.72913648 Ry estimated scf accuracy < 0.00734292 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 218.7 secs total energy = -1001.72987038 Ry Harris-Foulkes estimate = -1001.72814252 Ry estimated scf accuracy < 0.00054020 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 234.5 secs total energy = -1001.72986702 Ry Harris-Foulkes estimate = -1001.72990710 Ry estimated scf accuracy < 0.00161610 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 249.3 secs total energy = -1001.73028550 Ry Harris-Foulkes estimate = -1001.72987804 Ry estimated scf accuracy < 0.00007528 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 262.5 secs total energy = -1001.73041275 Ry Harris-Foulkes estimate = -1001.73028646 Ry estimated scf accuracy < 0.00031164 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 275.7 secs total energy = -1001.73051805 Ry Harris-Foulkes estimate = -1001.73041351 Ry estimated scf accuracy < 0.00011017 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 290.6 secs total energy = -1001.73069140 Ry Harris-Foulkes estimate = -1001.73052022 Ry estimated scf accuracy < 0.00001133 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 306.1 secs total energy = -1001.73073506 Ry Harris-Foulkes estimate = -1001.73069228 Ry estimated scf accuracy < 0.00005305 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 319.4 secs total energy = -1001.73077311 Ry Harris-Foulkes estimate = -1001.73073508 Ry estimated scf accuracy < 0.00004737 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 334.6 secs total energy = -1001.73076609 Ry Harris-Foulkes estimate = -1001.73077355 Ry estimated scf accuracy < 0.00020019 Ry iteration # 18 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 349.7 secs total energy = -1001.73078216 Ry Harris-Foulkes estimate = -1001.73076643 Ry estimated scf accuracy < 0.00007159 Ry iteration # 19 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 362.9 secs total energy = -1001.73079027 Ry Harris-Foulkes estimate = -1001.73078217 Ry estimated scf accuracy < 0.00009016 Ry iteration # 20 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 376.1 secs total energy = -1001.73079288 Ry Harris-Foulkes estimate = -1001.73079027 Ry estimated scf accuracy < 0.00010497 Ry iteration # 21 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 389.3 secs total energy = -1001.73079413 Ry Harris-Foulkes estimate = -1001.73079288 Ry estimated scf accuracy < 0.00008836 Ry iteration # 22 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 402.5 secs total energy = -1001.73080141 Ry Harris-Foulkes estimate = -1001.73079422 Ry estimated scf accuracy < 0.00004296 Ry iteration # 23 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 415.7 secs total energy = -1001.73080793 Ry Harris-Foulkes estimate = -1001.73080143 Ry estimated scf accuracy < 0.00002843 Ry iteration # 24 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 429.0 secs total energy = -1001.73081114 Ry Harris-Foulkes estimate = -1001.73080795 Ry estimated scf accuracy < 0.00001639 Ry iteration # 25 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 443.8 secs total energy = -1001.73082466 Ry Harris-Foulkes estimate = -1001.73081141 Ry estimated scf accuracy < 0.00000113 Ry iteration # 26 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 460.7 secs total energy = -1001.73082483 Ry Harris-Foulkes estimate = -1001.73082492 Ry estimated scf accuracy < 0.00002094 Ry iteration # 27 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 475.6 secs total energy = -1001.73082700 Ry Harris-Foulkes estimate = -1001.73082486 Ry estimated scf accuracy < 0.00000877 Ry iteration # 28 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 488.8 secs total energy = -1001.73082795 Ry Harris-Foulkes estimate = -1001.73082700 Ry estimated scf accuracy < 0.00001203 Ry iteration # 29 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 502.0 secs total energy = -1001.73082897 Ry Harris-Foulkes estimate = -1001.73082795 Ry estimated scf accuracy < 0.00001319 Ry iteration # 30 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 517.8 secs total energy = -1001.73082701 Ry Harris-Foulkes estimate = -1001.73082899 Ry estimated scf accuracy < 0.00002492 Ry iteration # 31 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 534.0 secs total energy = -1001.73082942 Ry Harris-Foulkes estimate = -1001.73082710 Ry estimated scf accuracy < 0.00000332 Ry iteration # 32 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 547.3 secs total energy = -1001.73082968 Ry Harris-Foulkes estimate = -1001.73082944 Ry estimated scf accuracy < 0.00001011 Ry iteration # 33 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 560.5 secs total energy = -1001.73082985 Ry Harris-Foulkes estimate = -1001.73082968 Ry estimated scf accuracy < 0.00000871 Ry iteration # 34 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 573.7 secs total energy = -1001.73083026 Ry Harris-Foulkes estimate = -1001.73082985 Ry estimated scf accuracy < 0.00000520 Ry iteration # 35 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 586.9 secs total energy = -1001.73083126 Ry Harris-Foulkes estimate = -1001.73083027 Ry estimated scf accuracy < 0.00000200 Ry iteration # 36 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 600.1 secs total energy = -1001.73083163 Ry Harris-Foulkes estimate = -1001.73083126 Ry estimated scf accuracy < 0.00000307 Ry iteration # 37 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 613.3 secs total energy = -1001.73083201 Ry Harris-Foulkes estimate = -1001.73083163 Ry estimated scf accuracy < 0.00000224 Ry iteration # 38 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 626.6 secs total energy = -1001.73083260 Ry Harris-Foulkes estimate = -1001.73083201 Ry estimated scf accuracy < 0.00000191 Ry iteration # 39 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 641.2 secs total energy = -1001.73083185 Ry Harris-Foulkes estimate = -1001.73083262 Ry estimated scf accuracy < 0.00000874 Ry iteration # 40 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 656.3 secs total energy = -1001.73083244 Ry Harris-Foulkes estimate = -1001.73083188 Ry estimated scf accuracy < 0.00000109 Ry iteration # 41 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 669.5 secs total energy = -1001.73083262 Ry Harris-Foulkes estimate = -1001.73083245 Ry estimated scf accuracy < 0.00000242 Ry iteration # 42 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 682.7 secs total energy = -1001.73083256 Ry Harris-Foulkes estimate = -1001.73083262 Ry estimated scf accuracy < 0.00000350 Ry iteration # 43 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 696.0 secs total energy = -1001.73083262 Ry Harris-Foulkes estimate = -1001.73083256 Ry estimated scf accuracy < 0.00000247 Ry iteration # 44 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 709.2 secs total energy = -1001.73083278 Ry Harris-Foulkes estimate = -1001.73083262 Ry estimated scf accuracy < 0.00000196 Ry iteration # 45 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 722.4 secs total energy = -1001.73083279 Ry Harris-Foulkes estimate = -1001.73083278 Ry estimated scf accuracy < 0.00000278 Ry iteration # 46 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 736.0 secs total energy = -1001.73083246 Ry Harris-Foulkes estimate = -1001.73083279 Ry estimated scf accuracy < 0.00000298 Ry iteration # 47 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 751.0 secs total energy = -1001.73083304 Ry Harris-Foulkes estimate = -1001.73083249 Ry estimated scf accuracy < 0.00000001 Ry iteration # 48 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 767.0 secs total energy = -1001.73083333 Ry Harris-Foulkes estimate = -1001.73083304 Ry estimated scf accuracy < 0.00000005 Ry iteration # 49 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 784.4 secs total energy = -1001.73083327 Ry Harris-Foulkes estimate = -1001.73083333 Ry estimated scf accuracy < 0.00000126 Ry iteration # 50 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 800.8 secs total energy = -1001.73083329 Ry Harris-Foulkes estimate = -1001.73083327 Ry estimated scf accuracy < 0.00000047 Ry iteration # 51 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 819.9 secs total energy = -1001.73083342 Ry Harris-Foulkes estimate = -1001.73083329 Ry estimated scf accuracy < 0.00000007 Ry iteration # 52 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 836.3 secs total energy = -1001.73083342 Ry Harris-Foulkes estimate = -1001.73083343 Ry estimated scf accuracy < 0.00000048 Ry iteration # 53 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 851.3 secs total energy = -1001.73083345 Ry Harris-Foulkes estimate = -1001.73083342 Ry estimated scf accuracy < 0.00000022 Ry iteration # 54 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 864.5 secs total energy = -1001.73083349 Ry Harris-Foulkes estimate = -1001.73083345 Ry estimated scf accuracy < 0.00000022 Ry iteration # 55 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 879.2 secs total energy = -1001.73083347 Ry Harris-Foulkes estimate = -1001.73083349 Ry estimated scf accuracy < 0.00000042 Ry iteration # 56 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 894.0 secs total energy = -1001.73083351 Ry Harris-Foulkes estimate = -1001.73083347 Ry estimated scf accuracy < 0.00000021 Ry iteration # 57 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 909.9 secs total energy = -1001.73083348 Ry Harris-Foulkes estimate = -1001.73083351 Ry estimated scf accuracy < 0.00000073 Ry iteration # 58 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 923.2 secs total energy = -1001.73083346 Ry Harris-Foulkes estimate = -1001.73083348 Ry estimated scf accuracy < 0.00000060 Ry iteration # 59 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 936.6 secs total energy = -1001.73083346 Ry Harris-Foulkes estimate = -1001.73083346 Ry estimated scf accuracy < 0.00000051 Ry iteration # 60 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 949.8 secs total energy = -1001.73083346 Ry Harris-Foulkes estimate = -1001.73083346 Ry estimated scf accuracy < 0.00000050 Ry iteration # 61 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 963.0 secs total energy = -1001.73083345 Ry Harris-Foulkes estimate = -1001.73083346 Ry estimated scf accuracy < 0.00000046 Ry iteration # 62 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 976.4 secs total energy = -1001.73083346 Ry Harris-Foulkes estimate = -1001.73083345 Ry estimated scf accuracy < 0.00000027 Ry iteration # 63 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 989.7 secs total energy = -1001.73083347 Ry Harris-Foulkes estimate = -1001.73083346 Ry estimated scf accuracy < 0.00000021 Ry iteration # 64 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1005.2 secs total energy = -1001.73083352 Ry Harris-Foulkes estimate = -1001.73083347 Ry estimated scf accuracy < 0.00000001 Ry iteration # 65 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1018.5 secs total energy = -1001.73083354 Ry Harris-Foulkes estimate = -1001.73083352 Ry estimated scf accuracy < 0.00000005 Ry iteration # 66 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1031.9 secs total energy = -1001.73083355 Ry Harris-Foulkes estimate = -1001.73083354 Ry estimated scf accuracy < 0.00000009 Ry iteration # 67 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1045.1 secs total energy = -1001.73083356 Ry Harris-Foulkes estimate = -1001.73083355 Ry estimated scf accuracy < 0.00000002 Ry iteration # 68 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1058.3 secs total energy = -1001.73083357 Ry Harris-Foulkes estimate = -1001.73083356 Ry estimated scf accuracy < 0.00000004 Ry iteration # 69 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1071.6 secs total energy = -1001.73083357 Ry Harris-Foulkes estimate = -1001.73083357 Ry estimated scf accuracy < 0.00000005 Ry iteration # 70 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1084.8 secs total energy = -1001.73083358 Ry Harris-Foulkes estimate = -1001.73083357 Ry estimated scf accuracy < 0.00000003 Ry iteration # 71 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1098.0 secs total energy = -1001.73083358 Ry Harris-Foulkes estimate = -1001.73083358 Ry estimated scf accuracy < 0.00000002 Ry iteration # 72 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1111.2 secs total energy = -1001.73083358 Ry Harris-Foulkes estimate = -1001.73083358 Ry estimated scf accuracy < 0.00000004 Ry iteration # 73 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1126.9 secs total energy = -1001.73083358 Ry Harris-Foulkes estimate = -1001.73083358 Ry estimated scf accuracy < 0.00000004 Ry iteration # 74 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1140.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6141 PWs) bands (ev): -55.3108 -55.3108 -55.2913 -55.2913 -55.2913 -55.2913 -44.5480 -44.5480 -44.5394 -44.5394 -44.5394 -44.5394 -27.6812 -27.6812 -27.6748 -27.6748 -27.6255 -27.6255 -24.4004 -24.4004 -24.3597 -24.3597 -24.2545 -24.2545 -24.2277 -24.2277 -24.2143 -24.2143 -24.1937 -24.1937 -18.8964 -18.8964 -18.8952 -18.8952 -18.8537 -18.8537 -11.2978 -11.2978 -11.2621 -11.2621 -11.1898 -11.1898 -11.1507 -11.1507 -11.1367 -11.1367 -11.0803 -11.0803 6.3844 6.3844 8.3627 8.3627 9.2393 9.2393 11.7658 11.7658 11.8428 11.8428 12.2082 12.2082 12.3360 12.3360 12.6230 12.6230 13.0112 13.0112 13.6025 13.6025 13.6718 13.6718 13.8648 13.8648 14.3804 14.3804 14.4791 14.4791 14.6516 14.6516 14.8233 14.8233 14.8681 14.8681 15.2929 15.2929 15.3039 15.3039 15.5269 15.5269 15.5717 15.5717 17.1512 17.1512 17.3844 17.3844 17.5575 17.5575 17.6283 17.6283 17.7005 17.7005 17.9143 17.9143 18.5818 18.5818 18.6862 18.6862 19.1235 19.1235 19.1707 19.1707 19.8280 19.8280 20.0773 20.0773 20.5307 20.5308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9732 0.9732 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3037 ( 6118 PWs) bands (ev): -55.3105 -55.3105 -55.2911 -55.2911 -55.2911 -55.2911 -44.5473 -44.5473 -44.5386 -44.5386 -44.5386 -44.5386 -27.6822 -27.6822 -27.6765 -27.6760 -27.6265 -27.6265 -24.4003 -24.4003 -24.3600 -24.3600 -24.2541 -24.2535 -24.2336 -24.2320 -24.2183 -24.2183 -24.1971 -24.1971 -18.9004 -18.9004 -18.8980 -18.8969 -18.8588 -18.8588 -11.2994 -11.2994 -11.2592 -11.2592 -11.2129 -11.2089 -11.1679 -11.1679 -11.1628 -11.1628 -11.0804 -11.0786 6.7454 6.7454 8.5064 8.5064 9.1557 9.1557 12.0462 12.0970 12.1539 12.1539 12.4242 12.4567 12.4892 12.4892 12.5628 12.5628 12.8767 12.8767 13.6307 13.6568 13.7730 13.7730 13.8321 13.8321 14.1113 14.1113 14.1321 14.1899 14.3101 14.4103 14.4103 14.4888 14.6011 14.6011 15.1940 15.1940 15.2161 15.3032 15.9740 15.9886 16.0046 16.0046 16.0949 16.0949 17.1107 17.1107 17.8140 17.8140 17.9890 18.0278 18.0385 18.0385 18.0992 18.0992 18.3083 18.4270 18.4588 18.4588 19.1022 19.2724 19.2724 19.3579 19.5952 19.5952 20.0597 20.0597 20.0864 20.1768 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6073 ( 6130 PWs) bands (ev): -55.3100 -55.3100 -55.2907 -55.2907 -55.2907 -55.2907 -44.5459 -44.5459 -44.5371 -44.5370 -44.5370 -44.5370 -27.6842 -27.6842 -27.6793 -27.6789 -27.6285 -27.6285 -24.4003 -24.4003 -24.3607 -24.3607 -24.2537 -24.2524 -24.2434 -24.2413 -24.2264 -24.2264 -24.2038 -24.2038 -18.9086 -18.9086 -18.9028 -18.9016 -18.8690 -18.8690 -11.3096 -11.3096 -11.2666 -11.2666 -11.2558 -11.2521 -11.2006 -11.2006 -11.1951 -11.1951 -11.0772 -11.0758 7.6851 7.6851 8.8020 8.8020 8.9889 8.9889 12.0353 12.0353 12.2735 12.2735 12.5281 12.5685 12.5905 12.5905 12.6964 12.8008 12.8159 12.8159 13.4021 13.4658 13.5042 13.5042 13.7775 13.7775 14.3553 14.3553 14.3707 14.4235 14.4235 14.4240 14.5465 14.5868 14.5961 14.5961 15.0411 15.0735 15.0735 15.1327 15.6065 15.6065 16.2192 16.2576 16.2576 16.3178 16.3913 16.3913 17.4023 17.4023 17.5048 17.6273 17.6784 17.6784 17.8080 17.8080 18.8916 18.9330 18.9330 18.9793 19.2573 19.2573 19.3068 19.3308 19.5821 19.6089 19.6739 19.6739 19.8123 19.8123 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9069 0.9069 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9110 ( 6124 PWs) bands (ev): -55.3098 -55.3098 -55.2905 -55.2905 -55.2905 -55.2905 -44.5452 -44.5452 -44.5363 -44.5363 -44.5363 -44.5363 -27.6852 -27.6852 -27.6805 -27.6805 -27.6296 -27.6296 -24.4003 -24.4003 -24.3610 -24.3610 -24.2540 -24.2540 -24.2458 -24.2458 -24.2305 -24.2305 -24.2070 -24.2070 -18.9127 -18.9127 -18.9046 -18.9046 -18.8741 -18.8741 -11.3188 -11.3188 -11.2824 -11.2824 -11.2755 -11.2755 -11.2070 -11.2070 -11.2041 -11.2041 -11.0746 -11.0746 8.4448 8.4448 8.9023 8.9023 8.9331 8.9331 11.1993 11.1993 12.1499 12.1499 12.5287 12.5287 12.5517 12.5517 12.8846 12.8846 12.8857 12.8857 13.4189 13.4189 13.4941 13.4941 13.7878 13.7878 14.3848 14.3848 14.6822 14.6822 14.6855 14.6855 14.6956 14.6956 14.7594 14.7594 15.5665 15.5665 15.7595 15.7595 15.9981 15.9981 16.1948 16.1948 16.2102 16.2102 16.3788 16.3788 16.3918 16.3918 16.7724 16.7724 16.7992 16.7992 17.8005 17.8005 18.8158 18.8158 18.9289 18.9289 19.1331 19.1331 19.1571 19.1571 20.0908 20.0908 20.0996 20.0996 20.6500 20.6500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 6113 PWs) bands (ev): -55.3107 -55.3107 -55.2914 -55.2914 -55.2914 -55.2914 -44.5470 -44.5470 -44.5405 -44.5405 -44.5394 -44.5394 -27.6810 -27.6810 -27.6752 -27.6752 -27.6254 -27.6254 -24.3994 -24.3994 -24.3608 -24.3608 -24.2545 -24.2545 -24.2281 -24.2281 -24.2140 -24.2140 -24.1933 -24.1933 -18.8952 -18.8948 -18.8908 -18.8903 -18.8597 -18.8596 -11.2899 -11.2857 -11.2521 -11.2446 -11.1835 -11.1825 -11.1626 -11.1616 -11.1401 -11.1352 -11.1019 -11.0982 6.7030 6.7049 8.2393 8.2600 8.8330 8.8578 11.3186 11.3394 11.5933 11.6164 12.1941 12.2035 12.5685 12.6078 12.7325 12.7376 13.1025 13.1140 13.6104 13.6128 13.6959 13.7064 13.9307 13.9359 14.4090 14.4147 14.4894 14.5233 14.7600 14.7773 14.7780 14.8855 15.2891 15.3332 15.3438 15.4217 15.4494 15.5496 15.5816 15.6070 15.7241 15.7830 16.6431 16.6519 16.9802 16.9859 17.4629 17.4806 17.5454 17.6226 17.7338 17.7345 17.8406 17.9375 18.3886 18.4475 18.6730 18.7153 19.2453 19.2909 19.3296 19.3541 20.1751 20.2260 20.4523 20.5458 20.5749 20.5931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1021 0.0298 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 k = 0.0000 0.2887 0.3037 ( 6127 PWs) bands (ev): -55.3105 -55.3105 -55.2912 -55.2912 -55.2911 -55.2911 -44.5462 -44.5462 -44.5397 -44.5397 -44.5386 -44.5386 -27.6820 -27.6819 -27.6765 -27.6763 -27.6266 -27.6266 -24.3997 -24.3993 -24.3606 -24.3606 -24.2544 -24.2540 -24.2331 -24.2324 -24.2187 -24.2186 -24.1967 -24.1966 -18.8993 -18.8986 -18.8941 -18.8930 -18.8643 -18.8641 -11.2916 -11.2875 -11.2503 -11.2425 -11.2055 -11.2018 -11.1846 -11.1835 -11.1613 -11.1538 -11.1018 -11.0985 7.0343 7.0374 8.3877 8.4090 8.8671 8.8904 11.5707 11.6209 11.8026 11.8497 12.3037 12.3287 12.5394 12.5891 12.8449 12.8716 13.0878 13.0960 13.6211 13.6517 13.7850 13.8253 13.8615 13.8698 14.1324 14.1529 14.2425 14.2602 14.4211 14.4711 14.6957 14.7745 14.9204 14.9519 15.2274 15.2534 15.3929 15.4275 15.7053 15.7597 15.8485 15.9093 16.1710 16.1940 16.7149 16.7560 17.5763 17.5954 17.7763 17.8464 17.9767 18.0141 18.0881 18.1299 18.5024 18.5780 18.7156 18.7915 19.0421 19.1062 19.1927 19.2467 19.9921 20.0108 20.1020 20.1960 20.6688 20.7320 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6073 ( 6125 PWs) bands (ev): -55.3100 -55.3100 -55.2907 -55.2907 -55.2907 -55.2907 -44.5448 -44.5448 -44.5382 -44.5382 -44.5371 -44.5371 -27.6840 -27.6838 -27.6790 -27.6787 -27.6291 -27.6291 -24.4000 -24.3996 -24.3602 -24.3601 -24.2542 -24.2536 -24.2422 -24.2413 -24.2279 -24.2279 -24.2031 -24.2031 -18.9072 -18.9067 -18.9000 -18.8991 -18.8733 -18.8731 -11.3022 -11.2992 -11.2609 -11.2577 -11.2479 -11.2457 -11.2202 -11.2100 -11.1908 -11.1784 -11.0981 -11.0957 7.8680 7.8742 8.7258 8.7404 8.8963 8.9103 11.6860 11.7073 11.9741 11.9808 12.3158 12.3412 12.6067 12.6674 12.8875 12.9160 13.1933 13.2051 13.3939 13.4426 13.5481 13.5960 13.9967 14.0086 14.3523 14.3689 14.4240 14.4478 14.5390 14.5705 14.6169 14.6454 14.7257 14.7907 14.9654 14.9689 15.1857 15.2621 15.6365 15.6664 15.8484 15.9102 16.0423 16.1119 16.1816 16.2325 17.1544 17.1703 17.4542 17.5068 17.6424 17.6641 17.8512 17.8842 18.9325 19.0214 19.1056 19.1798 19.2291 19.3130 19.4939 19.5260 19.8172 19.8834 19.9900 20.0493 20.5085 20.5767 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1768 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.9110 ( 6164 PWs) bands (ev): -55.3097 -55.3097 -55.2905 -55.2905 -55.2905 -55.2905 -44.5441 -44.5441 -44.5374 -44.5374 -44.5363 -44.5363 -27.6849 -27.6849 -27.6802 -27.6801 -27.6304 -27.6304 -24.4000 -24.4000 -24.3600 -24.3599 -24.2545 -24.2544 -24.2457 -24.2456 -24.2325 -24.2325 -24.2063 -24.2063 -18.9112 -18.9110 -18.9027 -18.9025 -18.8778 -18.8777 -11.3120 -11.3103 -11.2790 -11.2764 -11.2719 -11.2696 -11.2250 -11.2110 -11.1989 -11.1842 -11.0956 -11.0935 8.4468 8.4473 8.8902 8.8924 8.9917 8.9941 11.2585 11.2621 11.5842 11.5852 12.2715 12.2720 12.9196 12.9207 13.0454 13.0549 13.2006 13.2352 13.2971 13.3513 13.6556 13.6739 13.9288 13.9430 14.4985 14.5314 14.5766 14.6088 14.6711 14.6943 14.7832 14.8645 14.9866 15.0057 15.2967 15.3048 15.4413 15.4588 15.8019 15.9162 15.9697 15.9708 16.1068 16.1537 16.2152 16.2258 16.2417 16.2822 16.6053 16.6216 16.6410 16.6501 17.8540 17.8775 18.8942 18.9611 19.1747 19.2430 19.4639 19.5087 19.6551 19.6793 20.2501 20.2831 20.3942 20.4485 20.9584 20.9899 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 6076 PWs) bands (ev): -55.3107 -55.3107 -55.2914 -55.2914 -55.2914 -55.2914 -44.5452 -44.5452 -44.5423 -44.5423 -44.5394 -44.5394 -27.6807 -27.6807 -27.6755 -27.6755 -27.6252 -27.6252 -24.3984 -24.3984 -24.3620 -24.3620 -24.2546 -24.2546 -24.2284 -24.2284 -24.2137 -24.2137 -24.1930 -24.1930 -18.8940 -18.8940 -18.8815 -18.8815 -18.8695 -18.8695 -11.2778 -11.2778 -11.2188 -11.2188 -11.1941 -11.1941 -11.1613 -11.1613 -11.1502 -11.1502 -11.1181 -11.1181 7.4747 7.4747 7.5886 7.5886 8.5562 8.5562 11.0465 11.0465 11.5788 11.5788 11.8674 11.8674 12.8201 12.8201 12.8818 12.8818 13.3327 13.3327 13.6467 13.6467 13.7228 13.7228 13.9793 13.9793 14.1721 14.1721 14.4185 14.4185 14.9157 14.9157 15.3071 15.3071 15.3668 15.3668 15.4176 15.4176 15.7037 15.7037 15.7756 15.7756 16.2074 16.2074 16.3081 16.3081 16.4486 16.4486 17.1353 17.1353 17.4598 17.4598 17.8810 17.8810 18.1767 18.1767 18.4761 18.4761 18.5825 18.5825 18.9061 18.9061 19.6891 19.6891 20.1008 20.1008 20.6515 20.6515 20.6704 20.6704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1247 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6106 PWs) bands (ev): -55.3104 -55.3104 -55.2912 -55.2912 -55.2911 -55.2911 -44.5445 -44.5445 -44.5415 -44.5415 -44.5386 -44.5386 -27.6818 -27.6815 -27.6766 -27.6765 -27.6268 -27.6267 -24.3990 -24.3983 -24.3613 -24.3611 -24.2547 -24.2546 -24.2328 -24.2326 -24.2190 -24.2190 -24.1962 -24.1962 -18.8989 -18.8975 -18.8858 -18.8850 -18.8732 -18.8727 -11.2793 -11.2777 -11.2258 -11.2213 -11.2103 -11.2084 -11.1824 -11.1811 -11.1649 -11.1647 -11.1259 -11.1235 7.6831 7.6903 7.8654 7.8744 8.6404 8.6591 11.2788 11.3200 11.8169 11.8253 11.8963 11.9337 12.5704 12.6403 13.2407 13.2640 13.3144 13.3343 13.5800 13.6033 13.6579 13.6623 13.9871 14.0431 14.0640 14.0661 14.3242 14.3573 14.3876 14.4209 15.0459 15.0477 15.1712 15.2627 15.3344 15.3595 15.4044 15.4339 15.5671 15.5991 16.0160 16.0188 16.1256 16.1543 16.3832 16.4689 17.5618 17.6127 17.6264 17.6384 17.6875 17.7059 18.3403 18.3719 18.5315 18.6724 18.6735 18.7821 19.0472 19.1212 19.3676 19.4382 19.9484 19.9838 20.4752 20.5409 20.8655 20.9012 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6073 ( 6146 PWs) bands (ev): -55.3100 -55.3100 -55.2908 -55.2908 -55.2907 -55.2907 -44.5430 -44.5430 -44.5400 -44.5400 -44.5371 -44.5371 -27.6837 -27.6835 -27.6787 -27.6786 -27.6297 -27.6296 -24.3996 -24.3989 -24.3597 -24.3595 -24.2549 -24.2549 -24.2410 -24.2408 -24.2295 -24.2295 -24.2025 -24.2025 -18.9071 -18.9062 -18.8933 -18.8929 -18.8802 -18.8796 -11.2900 -11.2873 -11.2554 -11.2524 -11.2523 -11.2487 -11.2096 -11.2089 -11.1767 -11.1766 -11.1268 -11.1249 8.1541 8.1730 8.5580 8.5710 8.8044 8.8319 11.2847 11.3075 11.9625 11.9801 12.1738 12.2315 12.5768 12.6425 12.8773 12.9086 13.4850 13.5620 13.5659 13.6427 13.8576 13.8627 13.9245 13.9453 14.2867 14.3148 14.3929 14.4256 14.4985 14.5353 14.6931 14.7335 14.7492 14.8591 15.0853 15.1266 15.3836 15.4303 15.4368 15.4602 15.5858 15.6323 15.9932 16.0100 16.1118 16.1737 16.8388 16.8963 17.4406 17.4711 17.6970 17.7119 17.8662 17.8995 18.9494 18.9754 19.1911 19.3581 19.4811 19.5304 19.6501 19.6555 20.0930 20.1595 20.2584 20.3821 21.2459 21.2924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3685 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.9110 ( 6140 PWs) bands (ev): -55.3097 -55.3097 -55.2905 -55.2905 -55.2905 -55.2905 -44.5422 -44.5422 -44.5393 -44.5393 -44.5363 -44.5363 -27.6846 -27.6846 -27.6797 -27.6797 -27.6312 -27.6312 -24.3996 -24.3996 -24.3588 -24.3588 -24.2553 -24.2553 -24.2447 -24.2447 -24.2347 -24.2347 -24.2056 -24.2056 -18.9109 -18.9109 -18.8969 -18.8969 -18.8833 -18.8833 -11.2997 -11.2997 -11.2767 -11.2767 -11.2718 -11.2718 -11.2162 -11.2162 -11.1764 -11.1764 -11.1236 -11.1236 8.4467 8.4467 8.8819 8.8819 9.0624 9.0624 11.2080 11.2080 11.4742 11.4742 11.9080 11.9080 13.0865 13.0865 13.1180 13.1180 13.4137 13.4137 13.8134 13.8134 13.8485 13.8485 14.0348 14.0348 14.4864 14.4864 14.5391 14.5391 14.5844 14.5844 14.7678 14.7678 15.0226 15.0226 15.1913 15.1913 15.3110 15.3110 15.4752 15.4752 15.7682 15.7682 15.9149 15.9149 16.0740 16.0740 16.3018 16.3018 16.6352 16.6352 16.6814 16.6814 17.8803 17.8803 19.0760 19.0760 19.7427 19.7427 19.8086 19.8086 20.0548 20.0548 20.2656 20.2656 20.4674 20.4674 21.3868 21.3868 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330-0.0000 ( 6111 PWs) bands (ev): -55.3107 -55.3107 -55.2914 -55.2914 -55.2914 -55.2914 -44.5452 -44.5452 -44.5423 -44.5423 -44.5393 -44.5393 -27.6807 -27.6807 -27.6755 -27.6755 -27.6252 -27.6252 -24.3984 -24.3984 -24.3620 -24.3620 -24.2546 -24.2546 -24.2285 -24.2285 -24.2137 -24.2137 -24.1930 -24.1930 -18.8935 -18.8935 -18.8826 -18.8826 -18.8690 -18.8690 -11.2729 -11.2729 -11.2299 -11.2299 -11.1914 -11.1914 -11.1631 -11.1631 -11.1405 -11.1405 -11.1229 -11.1229 7.2752 7.2752 8.0212 8.0212 8.2907 8.2907 11.1735 11.1735 11.5247 11.5247 11.7486 11.7486 12.8717 12.8717 13.0090 13.0090 13.1399 13.1399 13.6295 13.6295 13.8715 13.8715 13.9899 13.9899 14.1620 14.1620 14.7819 14.7819 14.8343 14.8343 15.0207 15.0207 15.2463 15.2463 15.4160 15.4160 15.5760 15.5760 15.7564 15.7564 16.1013 16.1013 16.5495 16.5495 16.8700 16.8700 16.9960 16.9960 17.4238 17.4238 17.9424 17.9424 18.0270 18.0270 18.1990 18.1990 18.5144 18.5144 18.8805 18.8805 19.8834 19.8834 20.1983 20.1983 20.4277 20.4277 20.7561 20.7561 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6668 0.6668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6124 PWs) bands (ev): -55.3104 -55.3104 -55.2912 -55.2912 -55.2912 -55.2912 -44.5445 -44.5445 -44.5415 -44.5415 -44.5386 -44.5386 -27.6817 -27.6816 -27.6766 -27.6765 -27.6268 -27.6267 -24.3989 -24.3985 -24.3612 -24.3611 -24.2547 -24.2546 -24.2328 -24.2326 -24.2190 -24.2190 -24.1962 -24.1962 -18.8982 -18.8978 -18.8860 -18.8858 -18.8729 -18.8725 -11.2744 -11.2738 -11.2352 -11.2330 -11.2082 -11.2055 -11.1845 -11.1824 -11.1564 -11.1561 -11.1283 -11.1278 7.5386 7.5445 8.1951 8.1990 8.4489 8.4567 11.3902 11.4013 11.6714 11.6757 11.9018 11.9110 12.6690 12.7000 13.1983 13.2179 13.2707 13.2858 13.6511 13.6625 13.7342 13.7431 13.9353 13.9590 14.0173 14.0280 14.4952 14.5081 14.6551 14.6576 14.8494 14.8747 15.0149 15.0222 15.2565 15.2829 15.3485 15.3850 15.6459 15.6754 15.9366 15.9627 16.2240 16.2589 16.3860 16.4668 17.5171 17.5427 17.8642 17.8692 17.9179 17.9235 18.2364 18.2387 18.3496 18.3667 18.6604 18.6798 18.8452 18.9043 19.3810 19.4300 20.3029 20.3146 20.3998 20.5234 20.8789 20.8913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 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 k = 0.2500 0.4330 0.6073 ( 6127 PWs) bands (ev): -55.3100 -55.3100 -55.2908 -55.2908 -55.2907 -55.2907 -44.5430 -44.5430 -44.5400 -44.5400 -44.5371 -44.5371 -27.6836 -27.6835 -27.6787 -27.6786 -27.6297 -27.6297 -24.3994 -24.3990 -24.3596 -24.3596 -24.2549 -24.2549 -24.2410 -24.2408 -24.2295 -24.2295 -24.2025 -24.2025 -18.9070 -18.9068 -18.8926 -18.8925 -18.8802 -18.8799 -11.2863 -11.2852 -11.2613 -11.2578 -11.2498 -11.2479 -11.2117 -11.2106 -11.1716 -11.1712 -11.1282 -11.1275 8.1307 8.1419 8.6440 8.6441 8.7666 8.7736 11.3981 11.4016 11.8784 11.8843 11.9211 11.9212 12.8477 12.8882 13.1167 13.1365 13.3719 13.3993 13.5815 13.6053 13.6382 13.6490 14.0286 14.0359 14.2697 14.2770 14.4370 14.4741 14.5156 14.5422 14.7701 14.8072 14.9440 14.9889 15.0435 15.0523 15.2096 15.2132 15.3686 15.3736 15.7551 15.7588 15.9119 15.9472 16.0739 16.1424 16.9429 16.9514 17.4997 17.5248 17.6288 17.6377 17.8932 17.9075 19.0004 19.0052 19.2369 19.2471 19.3592 19.4250 19.6408 19.6821 20.1310 20.1335 20.2082 20.3681 21.0420 21.1312 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.9110 ( 6140 PWs) bands (ev): -55.3097 -55.3097 -55.2905 -55.2905 -55.2905 -55.2905 -44.5422 -44.5422 -44.5392 -44.5392 -44.5363 -44.5363 -27.6845 -27.6845 -27.6797 -27.6797 -27.6312 -27.6312 -24.3996 -24.3996 -24.3588 -24.3588 -24.2554 -24.2554 -24.2447 -24.2447 -24.2347 -24.2347 -24.2056 -24.2056 -18.9113 -18.9113 -18.8960 -18.8960 -18.8838 -18.8838 -11.2980 -11.2980 -11.2789 -11.2789 -11.2718 -11.2718 -11.2180 -11.2180 -11.1723 -11.1723 -11.1255 -11.1255 8.4461 8.4461 8.9214 8.9214 9.0164 9.0164 11.2208 11.2208 11.4714 11.4714 11.9287 11.9287 13.1356 13.1356 13.3039 13.3039 13.3668 13.3668 13.4492 13.4492 13.8139 13.8139 13.9113 13.9113 14.5021 14.5021 14.6979 14.6979 14.8175 14.8175 14.9234 14.9234 15.0153 15.0153 15.1582 15.1582 15.2218 15.2218 15.3319 15.3319 15.8129 15.8129 15.8974 15.8974 16.0573 16.0573 16.3471 16.3471 16.6273 16.6273 16.6910 16.6910 17.8159 17.8159 19.1935 19.1935 19.6731 19.6731 19.8472 19.8472 20.0129 20.0129 20.2367 20.2367 20.4223 20.4223 21.2176 21.2176 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 17.4333 ev ! total energy = -1001.73083360 Ry Harris-Foulkes estimate = -1001.73083358 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -248.14380456 Ry hartree contribution = 175.72733932 Ry xc contribution = -231.06893050 Ry ewald contribution = -698.24516349 Ry smearing contrib. (-TS) = -0.00027437 Ry convergence has been achieved in 74 iterations Writing output data file HfSiRu.save init_run : 10.28s CPU 20.34s WALL ( 1 calls) electrons : 1069.33s CPU 1094.05s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 6.42s WALL ( 1 calls) potinit : 0.27s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 852.74s CPU 874.44s WALL ( 74 calls) sum_band : 158.14s CPU 159.09s WALL ( 74 calls) v_of_rho : 0.85s CPU 1.65s WALL ( 75 calls) v_h : 0.06s CPU 0.09s WALL ( 75 calls) v_xc : 0.78s CPU 1.30s WALL ( 75 calls) newd : 56.70s CPU 56.88s WALL ( 75 calls) mix_rho : 0.96s CPU 1.78s WALL ( 74 calls) Called by c_bands: init_us_2 : 1.21s CPU 1.73s WALL ( 2384 calls) cegterg : 814.54s CPU 835.89s WALL ( 1184 calls) Called by sum_band: sum_band:bec : 24.02s CPU 24.35s WALL ( 1184 calls) addusdens : 20.65s CPU 20.66s WALL ( 74 calls) Called by *egterg: h_psi : 412.65s CPU 418.07s WALL ( 2998 calls) s_psi : 78.66s CPU 78.76s WALL ( 2998 calls) g_psi : 0.58s CPU 0.59s WALL ( 1798 calls) cdiaghg : 169.64s CPU 170.00s WALL ( 2982 calls) cegterg:over : 64.96s CPU 64.75s WALL ( 1798 calls) cegterg:upda : 12.68s CPU 12.83s WALL ( 1798 calls) cegterg:last : 10.73s CPU 10.81s WALL ( 1184 calls) Called by h_psi: h_psi:vloc : 277.10s CPU 279.66s WALL ( 2998 calls) h_psi:vnl : 134.94s CPU 137.56s WALL ( 2998 calls) add_vuspsi : 57.09s CPU 59.16s WALL ( 2998 calls) General routines calbec : 114.92s CPU 115.37s WALL ( 4182 calls) fft : 2.42s CPU 3.57s WALL ( 2309 calls) ffts : 0.40s CPU 0.34s WALL ( 596 calls) fftw : 331.61s CPU 329.38s WALL ( 1435868 calls) interpolate : 0.80s CPU 0.82s WALL ( 596 calls) Parallel routines fft_scatter : 213.77s CPU 206.92s WALL ( 1438773 calls) PWSCF : 18m10.46s CPU 19m16.05s WALL This run was terminated on: 19:31:27 17Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=