Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:11: 8 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 50 14 3013 1427 216 Max 84 51 15 3018 1446 220 Sum 3001 1813 511 108523 51733 7799 bravais-lattice index = 14 lattice parameter (alat) = 10.6263 a.u. unit-cell volume = 848.4596 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.626300 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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 [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 108523 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 51733 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 372, 96) NL pseudopotentials 0.57 Mb ( 186, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3018) G-vector shells 0.01 Mb ( 672) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 372, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 200, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 79.98330, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 74.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 13.0 secs total energy = -618.62067250 Ry Harris-Foulkes estimate = -621.74198942 Ry estimated scf accuracy < 3.98938486 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.0 total cpu time spent up to now is 21.5 secs total energy = -617.23862289 Ry Harris-Foulkes estimate = -624.44611973 Ry estimated scf accuracy < 21.10937009 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.8 total cpu time spent up to now is 29.2 secs total energy = -620.96316064 Ry Harris-Foulkes estimate = -621.18009379 Ry estimated scf accuracy < 0.66179304 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 3.2 total cpu time spent up to now is 35.2 secs total energy = -620.96899301 Ry Harris-Foulkes estimate = -621.03843972 Ry estimated scf accuracy < 0.15773688 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 5.6 total cpu time spent up to now is 43.8 secs total energy = -621.02315565 Ry Harris-Foulkes estimate = -621.03603890 Ry estimated scf accuracy < 0.02478297 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 6.0 total cpu time spent up to now is 52.2 secs total energy = -621.02872680 Ry Harris-Foulkes estimate = -621.02921942 Ry estimated scf accuracy < 0.00070955 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-07, avg # of iterations = 8.6 total cpu time spent up to now is 63.1 secs total energy = -621.02895433 Ry Harris-Foulkes estimate = -621.02912607 Ry estimated scf accuracy < 0.00042795 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 secs total energy = -621.02897642 Ry Harris-Foulkes estimate = -621.02899731 Ry estimated scf accuracy < 0.00004645 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 4.0 total cpu time spent up to now is 75.7 secs total energy = -621.02900716 Ry Harris-Foulkes estimate = -621.02900887 Ry estimated scf accuracy < 0.00000574 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 1.8 total cpu time spent up to now is 80.6 secs total energy = -621.02900654 Ry Harris-Foulkes estimate = -621.02900747 Ry estimated scf accuracy < 0.00000210 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 3.9 total cpu time spent up to now is 87.5 secs total energy = -621.02900724 Ry Harris-Foulkes estimate = -621.02900725 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 4.2 total cpu time spent up to now is 95.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -65.1068 -65.1068 -62.7748 -62.7748 -36.4802 -36.4802 -29.7305 -29.7305 -29.4437 -29.4437 -29.4437 -29.4437 -26.7362 -26.7362 -26.7362 -26.7362 -23.5910 -23.5910 -23.5440 -23.5440 -8.2312 -8.2312 -7.2126 -7.2126 -7.2126 -7.2126 -6.9608 -6.9608 -6.7001 -6.7001 -6.7001 -6.7001 -6.5383 -6.5383 -6.3504 -6.3504 -5.4410 -5.4410 -5.4410 -5.4410 -5.2091 -5.2091 -5.2091 -5.2091 3.9462 3.9462 5.2300 5.2300 5.2300 5.2300 5.2910 5.2910 5.4360 5.4360 5.4360 5.4360 6.0746 6.0746 6.5161 6.5161 6.5161 6.5161 8.1958 8.1958 8.1958 8.1958 8.2118 8.2118 8.7423 8.7423 8.8544 8.8544 8.8544 8.8544 9.3188 9.3188 9.3373 9.3373 9.3373 9.3373 12.0132 12.0132 12.0132 12.0132 12.4124 12.4124 14.6877 14.6877 14.6877 14.6877 14.9386 14.9386 16.0073 16.0073 16.0477 16.0477 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 6489 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4802 -36.4802 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7366 -26.7366 -26.7362 -26.7362 -23.5855 -23.5855 -23.5480 -23.5480 -8.2221 -8.2221 -7.3097 -7.3097 -7.2895 -7.2895 -7.1360 -7.1360 -6.9134 -6.9134 -6.6829 -6.6829 -6.3140 -6.3140 -6.2400 -6.2400 -5.3593 -5.3593 -5.2629 -5.2629 -5.1841 -5.1841 -5.1305 -5.1305 4.2127 4.2127 5.0409 5.0409 5.1196 5.1196 5.2129 5.2129 5.3447 5.3447 5.3834 5.3834 6.0657 6.0657 6.6619 6.6619 6.8673 6.8673 7.8460 7.8460 7.8492 7.8492 8.2041 8.2041 8.2925 8.2925 8.7061 8.7061 8.7703 8.7703 9.0812 9.0812 9.1071 9.1071 9.2187 9.2187 12.1664 12.1664 12.2365 12.2365 12.6144 12.6144 15.1463 15.1463 15.1521 15.1521 15.5366 15.5366 16.3486 16.3489 16.3717 16.3719 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 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 6481 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7373 -26.7373 -26.7363 -26.7363 -23.5727 -23.5727 -23.5586 -23.5586 -8.1639 -8.1639 -7.5129 -7.5129 -7.4306 -7.4306 -7.3934 -7.3934 -6.9602 -6.9602 -6.6691 -6.6691 -6.2062 -6.2062 -6.0398 -6.0398 -5.2339 -5.2339 -5.1422 -5.1422 -5.0329 -5.0329 -4.9894 -4.9894 4.5463 4.5463 4.8278 4.8278 4.8634 4.8634 5.3408 5.3408 5.4293 5.4293 5.5104 5.5104 5.7430 5.7430 7.0080 7.0080 7.1018 7.1018 7.1790 7.1790 7.4037 7.4037 7.5390 7.5390 8.5228 8.5228 8.6065 8.6065 8.6358 8.6358 8.6414 8.6414 8.6933 8.6933 8.9534 8.9534 12.3497 12.3497 12.4910 12.4910 12.8532 12.8532 16.1446 16.1446 16.1755 16.1755 16.4290 16.4290 16.7479 16.7479 16.7668 16.7668 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 6489 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4802 -36.4802 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7366 -26.7366 -26.7362 -26.7362 -23.5855 -23.5855 -23.5480 -23.5480 -8.2221 -8.2221 -7.3097 -7.3097 -7.2895 -7.2895 -7.1360 -7.1360 -6.9134 -6.9134 -6.6829 -6.6829 -6.3140 -6.3140 -6.2400 -6.2400 -5.3593 -5.3593 -5.2629 -5.2629 -5.1841 -5.1841 -5.1305 -5.1305 4.2127 4.2127 5.0409 5.0409 5.1196 5.1196 5.2129 5.2129 5.3447 5.3447 5.3834 5.3834 6.0657 6.0657 6.6619 6.6619 6.8673 6.8673 7.8460 7.8460 7.8492 7.8492 8.2041 8.2041 8.2925 8.2925 8.7061 8.7061 8.7703 8.7703 9.0812 9.0812 9.1071 9.1071 9.2187 9.2187 12.1664 12.1664 12.2365 12.2365 12.6144 12.6144 15.1463 15.1463 15.1521 15.1521 15.5366 15.5366 16.3487 16.3487 16.3717 16.3717 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 6478 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4802 -36.4802 -29.7305 -29.7305 -29.4437 -29.4437 -29.4437 -29.4437 -26.7367 -26.7367 -26.7363 -26.7363 -23.5842 -23.5842 -23.5489 -23.5489 -8.2451 -8.2451 -7.4013 -7.4013 -7.2017 -7.2017 -7.0725 -7.0725 -7.0284 -7.0284 -6.7531 -6.7531 -6.2577 -6.2577 -6.2119 -6.2119 -5.2930 -5.2930 -5.2394 -5.2394 -5.1950 -5.1950 -5.0878 -5.0878 4.2001 4.2001 4.9019 4.9019 5.0203 5.0203 5.3477 5.3477 5.3782 5.3782 5.4445 5.4445 6.2186 6.2186 6.5529 6.5529 6.8801 6.8801 7.9206 7.9206 7.9246 7.9246 7.9409 7.9409 8.2195 8.2195 8.5821 8.5821 8.6323 8.6323 8.9584 8.9584 8.9969 8.9969 9.3030 9.3030 12.0547 12.0547 12.4298 12.4298 12.7674 12.7674 15.2491 15.2491 15.2867 15.2867 15.7809 15.7809 16.1624 16.1624 16.6760 16.6840 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 6488 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7371 -26.7371 -26.7364 -26.7364 -23.5752 -23.5752 -23.5559 -23.5559 -8.2335 -8.2335 -7.6031 -7.6031 -7.3368 -7.3368 -7.2143 -7.2143 -7.0221 -7.0221 -6.7626 -6.7626 -6.1591 -6.1591 -6.0655 -6.0655 -5.1764 -5.1764 -5.1525 -5.1525 -5.0385 -5.0385 -4.9830 -4.9830 4.2492 4.2492 4.8103 4.8103 5.0288 5.0288 5.1383 5.1383 5.5010 5.5010 5.5895 5.5895 6.1389 6.1389 6.7771 6.7771 7.0816 7.0816 7.3598 7.3598 7.4475 7.4475 7.8333 7.8333 8.1585 8.1585 8.3365 8.3365 8.4481 8.4481 8.5477 8.5477 8.6899 8.6899 9.1379 9.1379 12.2288 12.2288 12.6718 12.6718 13.0180 13.0180 16.0227 16.0227 16.0864 16.0864 16.4844 16.4845 16.6372 16.6372 17.1823 17.1824 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 6489 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7373 -26.7373 -26.7365 -26.7365 -23.5668 -23.5668 -23.5636 -23.5636 -8.1557 -8.1557 -7.7865 -7.7865 -7.4413 -7.4413 -7.2005 -7.2005 -6.9656 -6.9656 -6.7797 -6.7797 -6.1147 -6.1147 -6.0256 -6.0256 -5.1490 -5.1490 -5.1063 -5.1063 -4.9752 -4.9752 -4.9568 -4.9568 4.3913 4.3913 4.7363 4.7363 4.8678 4.8678 5.2617 5.2617 5.4957 5.4957 5.5639 5.5639 6.0981 6.0981 6.9154 6.9154 7.1349 7.1349 7.2336 7.2336 7.3948 7.3948 7.5218 7.5218 8.1472 8.1472 8.1570 8.1570 8.5117 8.5117 8.5689 8.5689 8.6705 8.6705 8.8249 8.8249 12.4398 12.4398 12.6499 12.6499 13.0285 13.0285 16.5026 16.5026 16.8192 16.8192 16.8643 16.8643 16.8866 16.8866 16.9918 16.9918 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 6481 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4437 -29.4437 -29.4437 -29.4437 -26.7370 -26.7370 -26.7364 -26.7364 -23.5782 -23.5782 -23.5537 -23.5537 -8.2039 -8.2039 -7.5342 -7.5342 -7.4139 -7.4139 -7.0955 -7.0955 -7.0350 -7.0350 -6.7134 -6.7134 -6.1689 -6.1689 -6.1497 -6.1497 -5.2412 -5.2412 -5.1470 -5.1470 -5.0972 -5.0972 -5.0428 -5.0428 4.4995 4.4995 4.8133 4.8133 4.8916 4.8916 5.0672 5.0672 5.3726 5.3726 5.5524 5.5524 6.2736 6.2736 6.5640 6.5640 7.2345 7.2345 7.3131 7.3131 7.7321 7.7321 7.8968 7.8968 8.2171 8.2171 8.3042 8.3042 8.6615 8.6615 8.7327 8.7327 8.8845 8.8845 9.0533 9.0533 12.3464 12.3464 12.4587 12.4587 12.8352 12.8352 15.7337 15.7337 15.8489 15.8489 16.2642 16.2642 16.7319 16.7320 16.7570 16.7571 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 6481 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7373 -26.7373 -26.7363 -26.7363 -23.5727 -23.5727 -23.5586 -23.5586 -8.1639 -8.1639 -7.5129 -7.5129 -7.4306 -7.4306 -7.3934 -7.3934 -6.9602 -6.9602 -6.6691 -6.6691 -6.2062 -6.2062 -6.0398 -6.0398 -5.2339 -5.2339 -5.1422 -5.1422 -5.0329 -5.0329 -4.9894 -4.9894 4.5463 4.5463 4.8278 4.8278 4.8634 4.8634 5.3408 5.3408 5.4293 5.4293 5.5104 5.5104 5.7430 5.7430 7.0080 7.0080 7.1018 7.1018 7.1790 7.1790 7.4037 7.4037 7.5390 7.5390 8.5228 8.5228 8.6065 8.6065 8.6358 8.6358 8.6414 8.6414 8.6933 8.6933 8.9534 8.9534 12.3497 12.3497 12.4910 12.4910 12.8532 12.8532 16.1446 16.1446 16.1755 16.1755 16.4290 16.4290 16.7479 16.7479 16.7668 16.7668 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 6488 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7371 -26.7371 -26.7364 -26.7364 -23.5752 -23.5752 -23.5559 -23.5559 -8.2335 -8.2335 -7.6031 -7.6031 -7.3368 -7.3368 -7.2143 -7.2143 -7.0221 -7.0221 -6.7626 -6.7626 -6.1591 -6.1591 -6.0655 -6.0655 -5.1764 -5.1764 -5.1525 -5.1525 -5.0385 -5.0385 -4.9830 -4.9830 4.2492 4.2492 4.8103 4.8103 5.0288 5.0288 5.1383 5.1383 5.5010 5.5010 5.5895 5.5895 6.1389 6.1389 6.7771 6.7771 7.0816 7.0816 7.3598 7.3598 7.4475 7.4475 7.8333 7.8333 8.1585 8.1585 8.3365 8.3365 8.4481 8.4481 8.5477 8.5477 8.6899 8.6899 9.1379 9.1379 12.2288 12.2288 12.6718 12.6718 13.0180 13.0180 16.0227 16.0227 16.0864 16.0864 16.4845 16.4845 16.6372 16.6372 17.1822 17.1823 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 6494 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7374 -26.7374 -26.7364 -26.7364 -23.5733 -23.5733 -23.5568 -23.5568 -8.3377 -8.3377 -7.5464 -7.5464 -7.2708 -7.2708 -7.2400 -7.2400 -7.1839 -7.1839 -6.7936 -6.7936 -6.1757 -6.1757 -5.9549 -5.9549 -5.1730 -5.1730 -5.0616 -5.0616 -4.9655 -4.9655 -4.9045 -4.9045 3.8660 3.8660 4.6237 4.6237 5.3701 5.3701 5.4611 5.4611 5.5698 5.5698 5.6509 5.6509 6.2797 6.2797 6.5516 6.5516 7.0328 7.0328 7.4121 7.4121 7.5324 7.5324 7.6772 7.6772 7.6863 7.6863 8.0930 8.0930 8.1003 8.1003 8.4969 8.4969 8.5913 8.5913 9.2581 9.2581 12.0407 12.0407 12.9719 12.9719 13.3180 13.3180 16.2214 16.2214 16.2715 16.2715 16.3019 16.3019 17.0057 17.0057 17.1659 17.1661 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 6511 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7374 -26.7374 -26.7366 -26.7366 -23.5689 -23.5689 -23.5607 -23.5607 -8.2798 -8.2798 -7.7517 -7.7517 -7.3872 -7.3872 -7.1316 -7.1316 -7.0483 -7.0483 -6.8741 -6.8741 -6.1149 -6.1149 -5.9505 -5.9505 -5.1417 -5.1417 -5.0393 -5.0393 -4.9361 -4.9361 -4.8978 -4.8978 3.9346 3.9346 4.6960 4.6960 5.1303 5.1303 5.4142 5.4142 5.5629 5.5629 5.6152 5.6152 6.4085 6.4085 6.7980 6.7980 6.9673 6.9673 7.3106 7.3106 7.3798 7.3798 7.6472 7.6472 7.7908 7.7908 8.0748 8.0748 8.1799 8.1799 8.2029 8.2029 8.5103 8.5103 9.1154 9.1154 12.2228 12.2228 12.9461 12.9461 13.3016 13.3016 16.4017 16.4017 16.6281 16.6281 16.7248 16.7248 17.0590 17.0590 17.2884 17.2884 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 6489 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7373 -26.7373 -26.7365 -26.7365 -23.5668 -23.5668 -23.5636 -23.5636 -8.1557 -8.1557 -7.7865 -7.7865 -7.4413 -7.4413 -7.2005 -7.2005 -6.9656 -6.9656 -6.7797 -6.7797 -6.1147 -6.1147 -6.0256 -6.0256 -5.1490 -5.1490 -5.1063 -5.1063 -4.9752 -4.9752 -4.9568 -4.9568 4.3913 4.3913 4.7363 4.7363 4.8678 4.8678 5.2617 5.2617 5.4957 5.4957 5.5639 5.5639 6.0981 6.0981 6.9154 6.9154 7.1349 7.1349 7.2336 7.2336 7.3948 7.3948 7.5218 7.5218 8.1472 8.1472 8.1570 8.1570 8.5117 8.5117 8.5689 8.5689 8.6705 8.6705 8.8249 8.8249 12.4398 12.4398 12.6499 12.6499 13.0285 13.0285 16.5026 16.5026 16.8192 16.8192 16.8643 16.8643 16.8866 16.8866 16.9918 16.9918 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 6488 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7371 -26.7371 -26.7364 -26.7364 -23.5752 -23.5752 -23.5559 -23.5559 -8.2335 -8.2335 -7.6031 -7.6031 -7.3368 -7.3368 -7.2143 -7.2143 -7.0221 -7.0221 -6.7626 -6.7626 -6.1591 -6.1591 -6.0655 -6.0655 -5.1764 -5.1764 -5.1525 -5.1525 -5.0385 -5.0385 -4.9830 -4.9830 4.2492 4.2492 4.8103 4.8103 5.0288 5.0288 5.1383 5.1383 5.5010 5.5010 5.5895 5.5895 6.1389 6.1389 6.7771 6.7771 7.0816 7.0816 7.3598 7.3598 7.4475 7.4475 7.8333 7.8333 8.1585 8.1585 8.3365 8.3365 8.4481 8.4481 8.5477 8.5477 8.6899 8.6899 9.1379 9.1379 12.2288 12.2288 12.6718 12.6718 13.0180 13.0180 16.0227 16.0227 16.0864 16.0864 16.4844 16.4845 16.6372 16.6372 17.1823 17.1824 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.0000 ( 6481 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4437 -29.4437 -29.4437 -29.4437 -26.7370 -26.7370 -26.7364 -26.7364 -23.5782 -23.5782 -23.5537 -23.5537 -8.2039 -8.2039 -7.5342 -7.5342 -7.4139 -7.4139 -7.0955 -7.0955 -7.0350 -7.0350 -6.7134 -6.7134 -6.1689 -6.1689 -6.1497 -6.1497 -5.2412 -5.2412 -5.1470 -5.1470 -5.0972 -5.0972 -5.0428 -5.0428 4.4995 4.4995 4.8133 4.8133 4.8916 4.8916 5.0672 5.0672 5.3726 5.3726 5.5524 5.5524 6.2736 6.2736 6.5640 6.5640 7.2345 7.2345 7.3131 7.3131 7.7321 7.7321 7.8968 7.8968 8.2171 8.2171 8.3042 8.3042 8.6615 8.6615 8.7327 8.7327 8.8845 8.8845 9.0533 9.0533 12.3464 12.3464 12.4587 12.4587 12.8352 12.8352 15.7337 15.7337 15.8489 15.8489 16.2642 16.2642 16.7320 16.7320 16.7570 16.7571 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 6519 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4438 -29.4438 -26.7373 -26.7373 -26.7367 -26.7367 -23.5685 -23.5685 -23.5614 -23.5614 -8.2077 -8.2077 -7.8460 -7.8460 -7.3353 -7.3353 -7.1596 -7.1596 -7.0055 -7.0055 -6.8722 -6.8722 -6.0750 -6.0750 -6.0082 -6.0082 -5.1135 -5.1135 -5.0902 -5.0902 -4.9548 -4.9548 -4.9262 -4.9262 4.1160 4.1160 4.8202 4.8202 4.9389 4.9389 5.1670 5.1670 5.5783 5.5783 5.6209 5.6209 6.4405 6.4405 6.7072 6.7072 7.0718 7.0718 7.3748 7.3748 7.5118 7.5118 7.5537 7.5537 7.9083 7.9083 8.0343 8.0343 8.2453 8.2453 8.3176 8.3176 8.6116 8.6116 8.9656 8.9656 12.4072 12.4072 12.7351 12.7351 13.2257 13.2257 16.5512 16.5512 16.6247 16.6247 16.8974 16.8974 17.0979 17.0980 17.1665 17.1665 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 6489 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7373 -26.7373 -26.7365 -26.7365 -23.5668 -23.5668 -23.5636 -23.5636 -8.1557 -8.1557 -7.7865 -7.7865 -7.4413 -7.4413 -7.2005 -7.2005 -6.9656 -6.9656 -6.7797 -6.7797 -6.1147 -6.1147 -6.0256 -6.0256 -5.1490 -5.1490 -5.1063 -5.1063 -4.9752 -4.9752 -4.9568 -4.9568 4.3913 4.3913 4.7363 4.7363 4.8678 4.8678 5.2617 5.2617 5.4957 5.4957 5.5639 5.5639 6.0981 6.0981 6.9154 6.9154 7.1349 7.1349 7.2336 7.2336 7.3948 7.3948 7.5218 7.5218 8.1472 8.1472 8.1570 8.1570 8.5117 8.5117 8.5689 8.5689 8.6705 8.6705 8.8249 8.8249 12.4398 12.4398 12.6499 12.6499 13.0285 13.0285 16.5026 16.5026 16.8192 16.8192 16.8643 16.8643 16.8866 16.8866 16.9918 16.9918 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 6519 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4438 -29.4438 -26.7373 -26.7373 -26.7367 -26.7367 -23.5685 -23.5685 -23.5614 -23.5614 -8.2077 -8.2077 -7.8460 -7.8460 -7.3353 -7.3353 -7.1596 -7.1596 -7.0055 -7.0055 -6.8722 -6.8722 -6.0750 -6.0750 -6.0082 -6.0082 -5.1135 -5.1135 -5.0902 -5.0902 -4.9548 -4.9548 -4.9262 -4.9262 4.1160 4.1160 4.8202 4.8202 4.9389 4.9389 5.1670 5.1670 5.5783 5.5783 5.6209 5.6209 6.4405 6.4405 6.7072 6.7072 7.0718 7.0718 7.3748 7.3748 7.5118 7.5118 7.5537 7.5537 7.9083 7.9083 8.0343 8.0343 8.2453 8.2453 8.3176 8.3176 8.6116 8.6116 8.9656 8.9656 12.4072 12.4072 12.7351 12.7351 13.2257 13.2257 16.5512 16.5512 16.6247 16.6247 16.8974 16.8974 17.0979 17.0979 17.1665 17.1665 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 6511 PWs) bands (ev): -65.1068 -65.1068 -62.7749 -62.7749 -36.4803 -36.4803 -29.7306 -29.7306 -29.4438 -29.4438 -29.4437 -29.4437 -26.7374 -26.7374 -26.7366 -26.7366 -23.5689 -23.5689 -23.5607 -23.5607 -8.2798 -8.2798 -7.7517 -7.7517 -7.3872 -7.3872 -7.1316 -7.1316 -7.0483 -7.0483 -6.8741 -6.8741 -6.1149 -6.1149 -5.9505 -5.9505 -5.1417 -5.1417 -5.0393 -5.0393 -4.9361 -4.9361 -4.8978 -4.8978 3.9346 3.9346 4.6960 4.6960 5.1303 5.1303 5.4142 5.4142 5.5629 5.5629 5.6152 5.6152 6.4085 6.4085 6.7980 6.7980 6.9673 6.9673 7.3106 7.3106 7.3798 7.3798 7.6472 7.6472 7.7908 7.7908 8.0748 8.0748 8.1799 8.1799 8.2029 8.2029 8.5103 8.5103 9.1154 9.1154 12.2228 12.2228 12.9461 12.9461 13.3016 13.3016 16.4017 16.4017 16.6281 16.6281 16.7248 16.7248 17.0590 17.0590 17.2884 17.2884 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 0.0000 0.0000 0.0000 0.0000 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 10.8743 ev ! total energy = -621.02900725 Ry Harris-Foulkes estimate = -621.02900726 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.15120508 Ry hartree contribution = 144.65388583 Ry xc contribution = -139.77656065 Ry ewald contribution = -417.75512735 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sr2MgWO6.save init_run : 2.37s CPU 2.47s WALL ( 1 calls) electrons : 89.35s CPU 90.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 1.98s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 77.44s CPU 78.37s WALL ( 12 calls) sum_band : 10.54s CPU 10.65s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.24s CPU 1.29s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 475 calls) cegterg : 75.58s CPU 76.41s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.99s WALL ( 228 calls) addusdens : 1.06s CPU 1.07s WALL ( 12 calls) Called by *egterg: h_psi : 44.34s CPU 44.83s WALL ( 1309 calls) s_psi : 2.76s CPU 2.83s WALL ( 1309 calls) g_psi : 0.08s CPU 0.09s WALL ( 1062 calls) cdiaghg : 21.63s CPU 21.81s WALL ( 1290 calls) cegterg:over : 2.90s CPU 2.93s WALL ( 1062 calls) cegterg:upda : 2.70s CPU 2.72s WALL ( 1062 calls) cegterg:last : 0.74s CPU 0.76s WALL ( 228 calls) cdiaghg:chol : 1.39s CPU 1.30s WALL ( 1290 calls) cdiaghg:inve : 0.91s CPU 0.97s WALL ( 1290 calls) cdiaghg:para : 1.68s CPU 1.74s WALL ( 2580 calls) Called by h_psi: h_psi:vloc : 38.68s CPU 39.15s WALL ( 1309 calls) h_psi:vnl : 5.49s CPU 5.51s WALL ( 1309 calls) add_vuspsi : 2.77s CPU 2.78s WALL ( 1309 calls) General routines calbec : 3.64s CPU 3.67s WALL ( 1537 calls) fft : 0.16s CPU 0.18s WALL ( 387 calls) ffts : 0.03s CPU 0.03s WALL ( 100 calls) fftw : 42.66s CPU 43.17s WALL ( 292240 calls) interpolate : 0.08s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 13.64s CPU 13.81s WALL ( 292727 calls) PWSCF : 1m36.19s CPU 1m38.55s WALL This run was terminated on: 20:12:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=