Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:49 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 48 12 7594 4114 562 Max 73 49 13 7605 4155 575 Sum 5197 3463 925 546985 297843 41107 bravais-lattice index = 14 lattice parameter (alat) = 13.7024 a.u. unit-cell volume = 4019.4247 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 402.0000 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)= 13.702403 celldm(2)= 1.000000 celldm(3)= 1.804027 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 1.804027 ) 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 0.554315 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Br 7.00 79.90400 Br( 1.00) Na 9.00 22.98980 Na( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9020135 ) 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9020135 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9020135 ) 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9020135 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9020135 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9020135 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1847718), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1847718), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1847718), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1847718), wk = 0.1250000 k( 9) = ( -0.2500000 -0.4330127 0.1847718), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 546985 G-vectors FFT dimensions: ( 90, 90, 160) Smooth grid: 297843 G-vectors FFT dimensions: ( 72, 72, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.07 Mb ( 1048, 192) NL pseudopotentials 2.56 Mb ( 524, 320) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7598) G-vector shells 0.03 Mb ( 3510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.28 Mb ( 1048, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.88 Mb ( 320, 2, 192) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.95683, renormalised to 160.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 96.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 5.4 total cpu time spent up to now is 39.8 secs total energy = -1139.92242730 Ry Harris-Foulkes estimate = -1140.16956665 Ry estimated scf accuracy < 0.41347721 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 4.0 total cpu time spent up to now is 57.7 secs total energy = -1139.89542865 Ry Harris-Foulkes estimate = -1140.15223780 Ry estimated scf accuracy < 0.51679341 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 3.4 total cpu time spent up to now is 72.9 secs total energy = -1140.04072491 Ry Harris-Foulkes estimate = -1140.10267147 Ry estimated scf accuracy < 0.17621724 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.4 total cpu time spent up to now is 86.3 secs total energy = -1140.06272700 Ry Harris-Foulkes estimate = -1140.06424877 Ry estimated scf accuracy < 0.00543245 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 7.9 total cpu time spent up to now is 107.6 secs total energy = -1140.06391766 Ry Harris-Foulkes estimate = -1140.06396303 Ry estimated scf accuracy < 0.00020706 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.1 total cpu time spent up to now is 121.2 secs total energy = -1140.06394637 Ry Harris-Foulkes estimate = -1140.06395923 Ry estimated scf accuracy < 0.00004125 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 134.8 secs total energy = -1140.06395199 Ry Harris-Foulkes estimate = -1140.06395273 Ry estimated scf accuracy < 0.00000284 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 150.1 secs total energy = -1140.06395288 Ry Harris-Foulkes estimate = -1140.06395291 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.6 total cpu time spent up to now is 164.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37151 PWs) bands (ev): -48.4639 -48.4639 -48.4639 -48.4639 -48.4638 -48.4638 -48.4637 -48.4637 -48.2781 -48.2781 -48.2781 -48.2781 -47.2378 -47.2378 -47.2378 -47.2378 -26.1766 -26.1766 -26.1766 -26.1766 -25.6697 -25.6697 -25.6697 -25.6697 -25.6659 -25.6659 -25.6659 -25.6659 -20.5068 -20.5068 -20.5067 -20.5067 -20.5050 -20.5050 -20.5049 -20.5049 -20.3286 -20.3286 -20.3285 -20.3285 -20.3283 -20.3283 -20.3282 -20.3282 -20.3281 -20.3281 -20.3280 -20.3280 -20.3250 -20.3250 -20.3249 -20.3249 -20.3225 -20.3225 -20.3224 -20.3224 -20.1445 -20.1445 -20.1444 -20.1444 -20.1440 -20.1440 -20.1439 -20.1439 -11.8254 -11.8254 -11.7117 -11.7117 -11.5166 -11.5166 -11.3884 -11.3884 -11.3678 -11.3678 -11.3663 -11.3663 -11.3612 -11.3612 -11.3598 -11.3598 -11.3328 -11.3328 -11.3318 -11.3318 -11.3252 -11.3252 -11.3243 -11.3243 -1.3587 -1.3587 -1.2570 -1.2570 -0.9619 -0.9619 -0.7903 -0.7903 -0.6546 -0.6546 -0.6083 -0.6083 -0.6033 -0.6033 -0.5427 -0.5427 -0.4594 -0.4594 -0.4084 -0.4084 -0.3897 -0.3897 -0.3610 -0.3610 -0.2786 -0.2786 -0.1815 -0.1815 -0.0089 -0.0089 0.0738 0.0738 0.1061 0.1061 0.1721 0.1721 0.1745 0.1745 0.3682 0.3682 0.4125 0.4125 0.5291 0.5291 0.5849 0.5849 0.8443 0.8443 0.8588 0.8588 0.8782 0.8782 0.9424 0.9424 0.9444 0.9444 1.0745 1.0745 1.1711 1.1711 1.1810 1.1810 1.2718 1.2718 1.3144 1.3144 1.3876 1.3876 1.4684 1.4684 1.5083 1.5083 4.8270 4.8270 4.8667 4.8667 4.9222 4.9222 4.9471 4.9471 4.9973 4.9973 5.0252 5.0252 6.0726 6.0726 6.1905 6.1905 6.2126 6.2126 6.3252 6.3252 6.3323 6.3323 7.6241 7.6241 7.6675 7.6675 7.9023 7.9023 8.6237 8.6237 9.0690 9.0690 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1848 ( 37204 PWs) bands (ev): -48.4639 -48.4639 -48.4639 -48.4639 -48.4638 -48.4638 -48.4638 -48.4638 -48.2781 -48.2781 -48.2781 -48.2781 -47.2378 -47.2378 -47.2378 -47.2378 -26.1766 -26.1766 -26.1766 -26.1766 -25.6697 -25.6697 -25.6697 -25.6697 -25.6659 -25.6659 -25.6659 -25.6659 -20.5068 -20.5068 -20.5068 -20.5068 -20.5050 -20.5050 -20.5049 -20.5049 -20.3286 -20.3286 -20.3286 -20.3286 -20.3284 -20.3284 -20.3283 -20.3283 -20.3281 -20.3281 -20.3280 -20.3280 -20.3250 -20.3250 -20.3250 -20.3250 -20.3225 -20.3225 -20.3225 -20.3225 -20.1445 -20.1445 -20.1444 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8.7230 9.0127 9.0127 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 37212 PWs) bands (ev): -48.4639 -48.4639 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.2781 -48.2781 -48.2781 -48.2781 -47.2378 -47.2378 -47.2378 -47.2378 -26.1766 -26.1766 -26.1766 -26.1766 -25.6697 -25.6697 -25.6697 -25.6697 -25.6659 -25.6659 -25.6659 -25.6659 -20.5062 -20.5062 -20.5062 -20.5062 -20.5056 -20.5056 -20.5056 -20.5056 -20.3290 -20.3290 -20.3289 -20.3289 -20.3288 -20.3288 -20.3286 -20.3286 -20.3268 -20.3268 -20.3267 -20.3267 -20.3258 -20.3258 -20.3257 -20.3257 -20.3224 -20.3224 -20.3224 -20.3224 -20.1445 -20.1445 -20.1445 -20.1445 -20.1440 -20.1440 -20.1439 -20.1439 -11.7143 -11.7143 -11.6794 -11.6794 -11.4480 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1848 ( 37198 PWs) bands (ev): -48.4639 -48.4639 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.2781 -48.2781 -48.2781 -48.2781 -47.2378 -47.2378 -47.2378 -47.2378 -26.1766 -26.1766 -26.1766 -26.1766 -25.6697 -25.6697 -25.6697 -25.6697 -25.6659 -25.6659 -25.6659 -25.6659 -20.5062 -20.5062 -20.5062 -20.5062 -20.5056 -20.5056 -20.5056 -20.5056 -20.3290 -20.3290 -20.3290 -20.3290 -20.3287 -20.3287 -20.3287 -20.3287 -20.3268 -20.3268 -20.3267 -20.3267 -20.3257 -20.3257 -20.3257 -20.3257 -20.3224 -20.3224 -20.3224 -20.3224 -20.1445 -20.1445 -20.1445 -20.1445 -20.1439 -20.1439 -20.1439 -20.1439 -11.7060 -11.7060 -11.6885 -11.6885 -11.4622 -11.4622 -11.4508 -11.4508 -11.4108 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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 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 ( 37268 PWs) bands (ev): -48.4639 -48.4639 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.2781 -48.2781 -48.2781 -48.2781 -47.2378 -47.2378 -47.2378 -47.2378 -26.1766 -26.1766 -26.1766 -26.1766 -25.6697 -25.6697 -25.6697 -25.6697 -25.6659 -25.6659 -25.6659 -25.6659 -20.5062 -20.5062 -20.5062 -20.5062 -20.5056 -20.5056 -20.5056 -20.5056 -20.3293 -20.3293 -20.3292 -20.3292 -20.3283 -20.3283 -20.3283 -20.3283 -20.3270 -20.3270 -20.3269 -20.3269 -20.3257 -20.3257 -20.3257 -20.3257 -20.3224 -20.3224 -20.3224 -20.3224 -20.1446 -20.1446 -20.1445 -20.1445 -20.1440 -20.1440 -20.1440 -20.1440 -11.7197 -11.7197 -11.6738 -11.6738 -11.4547 -11.4547 -11.4428 -11.4428 -11.4148 -11.4148 -11.4108 -11.4108 -11.3873 -11.3873 -11.3742 -11.3742 -11.3576 -11.3576 -11.3438 -11.3438 -11.3309 -11.3309 -11.3222 -11.3222 -1.2439 -1.2439 -1.1833 -1.1833 -0.8321 -0.8321 -0.7918 -0.7918 -0.7443 -0.7443 -0.6972 -0.6972 -0.6557 -0.6557 -0.5285 -0.5285 -0.4720 -0.4720 -0.4339 -0.4339 -0.3399 -0.3399 -0.2775 -0.2775 -0.1965 -0.1965 -0.0705 -0.0705 -0.0263 -0.0263 0.0249 0.0249 0.0678 0.0678 0.1166 0.1166 0.3763 0.3763 0.4530 0.4530 0.5404 0.5404 0.5913 0.5913 0.7094 0.7094 0.7658 0.7658 0.8227 0.8227 0.8610 0.8610 0.9194 0.9194 0.9675 0.9675 1.0064 1.0064 1.0345 1.0345 1.0877 1.0877 1.1430 1.1430 1.2288 1.2288 1.2967 1.2967 1.3301 1.3301 1.3718 1.3718 4.8530 4.8530 4.8680 4.8680 4.9064 4.9064 4.9314 4.9314 4.9546 4.9546 4.9884 4.9884 6.1022 6.1022 6.1824 6.1824 6.2345 6.2345 6.2455 6.2455 7.5801 7.5801 8.2101 8.2101 8.2190 8.2190 8.3947 8.3947 8.4632 8.4632 8.5547 8.5547 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1848 ( 37208 PWs) bands (ev): -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.2781 -48.2781 -48.2781 -48.2781 -47.2378 -47.2378 -47.2378 -47.2378 -26.1766 -26.1766 -26.1766 -26.1766 -25.6697 -25.6697 -25.6697 -25.6697 -25.6659 -25.6659 -25.6659 -25.6659 -20.5062 -20.5062 -20.5062 -20.5062 -20.5056 -20.5056 -20.5056 -20.5056 -20.3293 -20.3293 -20.3292 -20.3292 -20.3283 -20.3283 -20.3283 -20.3283 -20.3270 -20.3270 -20.3269 -20.3269 -20.3257 -20.3257 -20.3256 -20.3256 -20.3224 -20.3224 -20.3223 -20.3223 -20.1445 -20.1445 -20.1445 -20.1445 -20.1440 -20.1440 -20.1439 -20.1439 -11.7095 -11.7095 -11.6869 -11.6869 -11.4508 -11.4508 -11.4340 -11.4340 -11.4219 -11.4219 -11.4138 -11.4138 -11.3912 -11.3912 -11.3730 -11.3730 -11.3483 -11.3483 -11.3370 -11.3370 -11.3345 -11.3345 -11.3316 -11.3316 -1.2348 -1.2348 -1.1930 -1.1930 -0.8518 -0.8518 -0.8386 -0.8386 -0.7682 -0.7682 -0.7074 -0.7074 -0.6285 -0.6285 -0.5114 -0.5114 -0.4644 -0.4644 -0.4066 -0.4066 -0.2867 -0.2867 -0.1764 -0.1764 -0.1299 -0.1299 -0.0932 -0.0932 -0.0232 -0.0232 0.0220 0.0220 0.0492 0.0492 0.1377 0.1377 0.2842 0.2842 0.3515 0.3515 0.4389 0.4389 0.5636 0.5636 0.6213 0.6213 0.7887 0.7887 0.8580 0.8580 0.8756 0.8756 0.8968 0.8968 0.9844 0.9844 1.0298 1.0298 1.0733 1.0733 1.1617 1.1617 1.1951 1.1951 1.2275 1.2275 1.2855 1.2855 1.3340 1.3340 1.3717 1.3717 4.8376 4.8376 4.8519 4.8519 4.8844 4.8844 4.9333 4.9333 4.9705 4.9705 5.0058 5.0058 6.0448 6.0448 6.2038 6.2038 6.2347 6.2347 6.3131 6.3131 7.5979 7.5979 8.0034 8.0034 8.1672 8.1672 8.3031 8.3031 8.4199 8.4199 8.5189 8.5189 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1848 ( 37208 PWs) bands (ev): -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.4638 -48.2781 -48.2781 -48.2781 -48.2781 -47.2378 -47.2378 -47.2378 -47.2378 -26.1766 -26.1766 -26.1766 -26.1766 -25.6697 -25.6697 -25.6697 -25.6697 -25.6659 -25.6659 -25.6659 -25.6659 -20.5062 -20.5062 -20.5062 -20.5062 -20.5056 -20.5056 -20.5056 -20.5056 -20.3293 -20.3293 -20.3292 -20.3292 -20.3283 -20.3283 -20.3283 -20.3283 -20.3269 -20.3269 -20.3269 -20.3269 -20.3257 -20.3257 -20.3256 -20.3256 -20.3224 -20.3224 -20.3223 -20.3223 -20.1445 -20.1445 -20.1445 -20.1445 -20.1440 -20.1440 -20.1439 -20.1439 -11.7096 -11.7096 -11.6865 -11.6865 -11.4486 -11.4486 -11.4478 -11.4478 -11.4237 -11.4237 -11.4051 -11.4051 -11.3748 -11.3748 -11.3662 -11.3662 -11.3604 -11.3604 -11.3460 -11.3460 -11.3432 -11.3432 -11.3208 -11.3208 -1.2184 -1.2184 -1.1988 -1.1988 -0.8953 -0.8953 -0.8014 -0.8014 -0.7428 -0.7428 -0.6346 -0.6346 -0.5958 -0.5958 -0.5743 -0.5743 -0.4876 -0.4876 -0.4489 -0.4489 -0.3055 -0.3055 -0.2821 -0.2821 -0.2043 -0.2043 -0.1151 -0.1151 -0.0314 -0.0314 0.0621 0.0621 0.0931 0.0931 0.1183 0.1183 0.4135 0.4135 0.4565 0.4565 0.5262 0.5262 0.5999 0.5999 0.6558 0.6558 0.7148 0.7148 0.8515 0.8515 0.8787 0.8787 0.8939 0.8939 0.9220 0.9220 1.0223 1.0223 1.0350 1.0350 1.0887 1.0887 1.1885 1.1885 1.2295 1.2295 1.3063 1.3063 1.3318 1.3318 1.3717 1.3717 4.8632 4.8632 4.8843 4.8843 4.8953 4.8953 4.9153 4.9153 4.9635 4.9635 4.9754 4.9754 6.0947 6.0947 6.1764 6.1764 6.2135 6.2135 6.2852 6.2852 7.7572 7.7572 7.8632 7.8632 8.0796 8.0796 8.3776 8.3776 8.4672 8.4672 8.5904 8.5904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8978 ev ! total energy = -1140.06395293 Ry Harris-Foulkes estimate = -1140.06395292 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -731.21486109 Ry hartree contribution = 407.97746381 Ry xc contribution = -228.74119010 Ry ewald contribution = -588.08536554 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na3ScBr6.save init_run : 6.27s CPU 6.55s WALL ( 1 calls) electrons : 150.38s CPU 155.09s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 4.30s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 130.66s CPU 133.91s WALL ( 10 calls) sum_band : 17.98s CPU 18.73s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.20s CPU 0.21s WALL ( 10 calls) newd : 1.31s CPU 2.03s WALL ( 10 calls) mix_rho : 0.17s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.32s WALL ( 189 calls) cegterg : 126.88s CPU 129.98s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.54s WALL ( 90 calls) addusdens : 1.08s CPU 1.69s WALL ( 10 calls) Called by *egterg: h_psi : 77.74s CPU 78.64s WALL ( 441 calls) s_psi : 7.39s CPU 7.41s WALL ( 441 calls) g_psi : 0.25s CPU 0.21s WALL ( 342 calls) cdiaghg : 22.66s CPU 22.79s WALL ( 423 calls) cegterg:over : 8.26s CPU 8.24s WALL ( 342 calls) cegterg:upda : 7.50s CPU 7.50s WALL ( 342 calls) cegterg:last : 2.73s CPU 2.75s WALL ( 90 calls) cdiaghg:chol : 1.18s CPU 1.22s WALL ( 423 calls) cdiaghg:inve : 0.96s CPU 0.93s WALL ( 423 calls) cdiaghg:para : 1.84s CPU 1.88s WALL ( 846 calls) Called by h_psi: h_psi:vloc : 65.24s CPU 66.07s WALL ( 441 calls) h_psi:vnl : 11.98s CPU 12.06s WALL ( 441 calls) add_vuspsi : 5.52s CPU 5.55s WALL ( 441 calls) General routines calbec : 8.88s CPU 8.93s WALL ( 531 calls) fft : 0.53s CPU 0.59s WALL ( 304 calls) ffts : 0.08s CPU 0.06s WALL ( 80 calls) fftw : 72.88s CPU 73.61s WALL ( 215648 calls) interpolate : 0.22s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 36.39s CPU 36.41s WALL ( 216032 calls) PWSCF : 2m48.47s CPU 2m57.05s WALL This run was terminated on: 4:24:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=