Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:46 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 67 39 11 6673 2921 431 Max 68 40 12 6686 2958 447 Sum 2431 1417 397 240369 105833 15743 bravais-lattice index = 14 lattice parameter (alat) = 10.4464 a.u. unit-cell volume = 2429.9295 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 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)= 10.446405 celldm(2)= 1.000000 celldm(3)= 2.461288 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 2.461288 ) 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 0.406291 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) B 3.00 10.81100 B( 1.00) O 6.00 15.99940 O( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 1.2306440 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2306440 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 ) ( 1.2306440 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 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 ) ( 1.2306440 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2306440 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2306440 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2306440 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2306440 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2306440 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2306440 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2306440 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2306440 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1354304), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1354304), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1354304), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1354304), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1354304), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1354304), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1354304), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 240369 G-vectors FFT dimensions: ( 60, 60, 150) Smooth grid: 105833 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 764, 134) NL pseudopotentials 2.04 Mb ( 382, 350) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6686) G-vector shells 0.02 Mb ( 3237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.25 Mb ( 764, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.43 Mb ( 350, 2, 134) Arrays for rho mixing 2.20 Mb ( 18000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.89674, renormalised to 112.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 82.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 total cpu time spent up to now is 23.7 secs total energy = -624.89017971 Ry Harris-Foulkes estimate = -627.35037855 Ry estimated scf accuracy < 3.32497012 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 4.8 total cpu time spent up to now is 40.2 secs total energy = -624.76724586 Ry Harris-Foulkes estimate = -627.99578961 Ry estimated scf accuracy < 7.66489348 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 52.3 secs total energy = -626.53329974 Ry Harris-Foulkes estimate = -626.62721190 Ry estimated scf accuracy < 0.24309025 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 4.1 total cpu time spent up to now is 63.6 secs total energy = -626.54939192 Ry Harris-Foulkes estimate = -626.56971756 Ry estimated scf accuracy < 0.04970054 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 6.6 total cpu time spent up to now is 78.0 secs total energy = -626.56050440 Ry Harris-Foulkes estimate = -626.56181316 Ry estimated scf accuracy < 0.00272228 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.43E-06, avg # of iterations = 10.0 total cpu time spent up to now is 95.9 secs total energy = -626.56117849 Ry Harris-Foulkes estimate = -626.56129814 Ry estimated scf accuracy < 0.00036277 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 106.3 secs total energy = -626.56124075 Ry Harris-Foulkes estimate = -626.56125139 Ry estimated scf accuracy < 0.00003071 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 120.4 secs total energy = -626.56125441 Ry Harris-Foulkes estimate = -626.56125561 Ry estimated scf accuracy < 0.00000478 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 130.7 secs total energy = -626.56125498 Ry Harris-Foulkes estimate = -626.56125536 Ry estimated scf accuracy < 0.00000223 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 3.6 total cpu time spent up to now is 141.2 secs total energy = -626.56125532 Ry Harris-Foulkes estimate = -626.56125531 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-11, avg # of iterations = 4.0 total cpu time spent up to now is 154.7 secs total energy = -626.56125535 Ry Harris-Foulkes estimate = -626.56125535 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 166.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13293 PWs) bands (ev): -19.6515 -19.6515 -19.6054 -19.6054 -19.5970 -19.5970 -19.5489 -19.5489 -18.9704 -18.9704 -18.9689 -18.9689 -12.2635 -12.2635 -12.2634 -12.2634 -10.8846 -10.8846 -10.8839 -10.8839 -10.8765 -10.8765 -10.8760 -10.8760 -6.3799 -6.3799 -6.3739 -6.3739 -6.2901 -6.2901 -6.2325 -6.2325 -5.7281 -5.7281 -5.6656 -5.6656 -4.5559 -4.5559 -4.5410 -4.5410 -4.4733 -4.4733 -4.4391 -4.4391 -4.3397 -4.3397 -4.3213 -4.3213 -4.3170 -4.3170 -4.2013 -4.2013 -3.8392 -3.8392 -3.7235 -3.7235 -3.6506 -3.6506 -3.6430 -3.6430 -0.7410 -0.7410 -0.4605 -0.4605 0.8743 0.8743 0.8814 0.8814 2.2319 2.2319 2.2382 2.2382 2.3275 2.3275 2.3371 2.3371 2.6013 2.6013 2.6549 2.6549 4.6438 4.6438 4.6682 4.6682 4.7329 4.7329 4.7642 4.7642 5.2633 5.2633 5.2849 5.2849 5.4144 5.4144 5.4311 5.4311 5.9513 5.9513 5.9514 5.9514 6.3091 6.3091 7.0485 7.0485 7.0693 7.0693 7.1977 7.1977 7.2231 7.2231 7.4468 7.4468 9.3051 9.3051 9.3119 9.3119 9.7225 9.7225 10.2178 10.2178 10.2389 10.2389 10.7816 10.7816 10.9775 10.9775 11.1385 11.1385 11.1776 11.1776 11.3576 11.3576 11.4705 11.4705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1354 ( 13256 PWs) bands (ev): -19.6449 -19.6449 -19.6268 -19.6268 -19.5751 -19.5751 -19.5560 -19.5560 -18.9700 -18.9700 -18.9692 -18.9692 -12.2635 -12.2635 -12.2634 -12.2634 -10.8844 -10.8844 -10.8841 -10.8841 -10.8764 -10.8764 -10.8761 -10.8761 -6.3787 -6.3787 -6.3757 -6.3757 -6.2764 -6.2764 -6.2478 -6.2478 -5.7114 -5.7114 -5.6802 -5.6802 -4.5304 -4.5304 -4.5292 -4.5292 -4.4979 -4.4979 -4.4725 -4.4725 -4.3216 -4.3216 -4.3189 -4.3189 -4.2994 -4.2994 -4.2330 -4.2330 -3.7857 -3.7857 -3.7030 -3.7030 -3.6887 -3.6887 -3.6669 -3.6669 -0.6717 -0.6717 -0.5317 -0.5317 0.8762 0.8762 0.8797 0.8797 2.2333 2.2333 2.2365 2.2365 2.3299 2.3299 2.3347 2.3347 2.6142 2.6142 2.6410 2.6410 4.6651 4.6651 4.6912 4.6912 4.7095 4.7095 4.7391 4.7391 5.2693 5.2693 5.2799 5.2799 5.4193 5.4193 5.4275 5.4275 5.9513 5.9513 5.9514 5.9514 6.5400 6.5400 7.0123 7.0123 7.0687 7.0687 7.1374 7.1374 7.2028 7.2028 7.2156 7.2156 9.4738 9.4738 9.4759 9.4759 9.8923 9.8923 9.9024 9.9024 9.9779 9.9779 10.4524 10.4524 11.1197 11.1197 11.2631 11.2631 11.4077 11.4077 11.4707 11.4708 11.7866 11.7868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 13258 PWs) bands (ev): -19.6435 -19.6435 -19.6025 -19.6025 -19.5936 -19.5936 -19.5512 -19.5512 -18.9713 -18.9713 -18.9702 -18.9702 -12.2852 -12.2852 -12.2845 -12.2845 -10.9096 -10.9096 -10.9088 -10.9088 -10.8928 -10.8928 -10.8922 -10.8922 -6.3674 -6.3674 -6.3437 -6.3437 -6.2645 -6.2645 -6.2434 -6.2434 -5.7183 -5.7183 -5.6643 -5.6643 -4.5603 -4.5603 -4.4734 -4.4734 -4.4207 -4.4207 -4.4028 -4.4028 -4.3638 -4.3638 -4.3248 -4.3248 -4.2586 -4.2586 -4.2050 -4.2050 -3.7526 -3.7526 -3.6718 -3.6718 -3.6518 -3.6518 -3.6401 -3.6401 -0.6859 -0.6859 -0.4383 -0.4383 0.9085 0.9085 0.9231 0.9231 2.1542 2.1542 2.1582 2.1582 2.2515 2.2515 2.2657 2.2657 2.5313 2.5313 2.6002 2.6002 4.6732 4.6732 4.7430 4.7430 4.7627 4.7627 4.7964 4.7964 5.0456 5.0456 5.0513 5.0513 5.2653 5.2653 5.2764 5.2764 5.8299 5.8299 5.8340 5.8340 6.4215 6.4215 6.9753 6.9753 7.0023 7.0023 7.2120 7.2120 7.2142 7.2142 7.5528 7.5528 9.4094 9.4094 9.5019 9.5019 9.9685 9.9685 10.2605 10.2605 10.4079 10.4079 10.9507 10.9507 11.0801 11.0801 11.1358 11.1358 11.3372 11.3372 11.4240 11.4240 11.5780 11.5780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1354 ( 13249 PWs) bands (ev): -19.6375 -19.6375 -19.6213 -19.6213 -19.5745 -19.5745 -19.5575 -19.5575 -18.9710 -18.9710 -18.9705 -18.9705 -12.2850 -12.2850 -12.2846 -12.2846 -10.9094 -10.9094 -10.9090 -10.9090 -10.8926 -10.8926 -10.8923 -10.8923 -6.3614 -6.3614 -6.3495 -6.3495 -6.2599 -6.2599 -6.2495 -6.2495 -5.7042 -5.7042 -5.6773 -5.6773 -4.5379 -4.5379 -4.4900 -4.4900 -4.4313 -4.4313 -4.4196 -4.4196 -4.3533 -4.3533 -4.3356 -4.3356 -4.2307 -4.2307 -4.2068 -4.2068 -3.7430 -3.7430 -3.6991 -3.6991 -3.6498 -3.6498 -3.6299 -3.6299 -0.6252 -0.6252 -0.5015 -0.5015 0.9119 0.9119 0.9193 0.9193 2.1548 2.1548 2.1568 2.1568 2.2549 2.2549 2.2620 2.2620 2.5490 2.5490 2.5834 2.5834 4.6903 4.6903 4.7252 4.7252 4.7695 4.7695 4.7865 4.7865 5.0474 5.0474 5.0502 5.0502 5.2684 5.2684 5.2739 5.2739 5.8309 5.8309 5.8329 5.8329 6.6410 6.6410 6.9537 6.9537 7.0128 7.0128 7.1886 7.1886 7.2147 7.2147 7.2630 7.2630 9.5244 9.5244 9.6608 9.6608 9.7972 9.7972 10.0680 10.0680 10.4508 10.4508 10.7735 10.7735 11.2532 11.2532 11.3563 11.3563 11.4442 11.4442 11.5496 11.5496 11.6902 11.6903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 13204 PWs) bands (ev): -19.6256 -19.6256 -19.5985 -19.5985 -19.5852 -19.5852 -19.5574 -19.5574 -18.9731 -18.9731 -18.9728 -18.9728 -12.3302 -12.3302 -12.3287 -12.3287 -10.9621 -10.9621 -10.9596 -10.9596 -10.9173 -10.9173 -10.9166 -10.9166 -6.3497 -6.3497 -6.2944 -6.2944 -6.2731 -6.2731 -6.2244 -6.2244 -5.6848 -5.6848 -5.6494 -5.6494 -4.5163 -4.5163 -4.4602 -4.4602 -4.4126 -4.4126 -4.3731 -4.3731 -4.3116 -4.3116 -4.2623 -4.2623 -4.2064 -4.2064 -4.1452 -4.1452 -3.6589 -3.6589 -3.6094 -3.6094 -3.5556 -3.5556 -3.5296 -3.5296 -0.6073 -0.6073 -0.4001 -0.4001 1.0088 1.0088 1.0425 1.0425 1.9308 1.9308 1.9535 1.9535 2.1331 2.1331 2.1541 2.1541 2.4635 2.4635 2.5133 2.5133 4.4692 4.4692 4.4954 4.4954 4.7098 4.7098 4.7435 4.7435 4.8098 4.8098 4.8630 4.8630 5.0780 5.0780 5.0825 5.0825 5.6215 5.6215 5.6348 5.6348 6.5802 6.5802 6.9470 6.9470 7.0112 7.0112 7.3113 7.3113 7.3701 7.3701 7.7850 7.7850 9.6424 9.6424 9.6864 9.6864 10.0159 10.0159 10.7677 10.7677 10.8224 10.8224 10.8545 10.8545 11.0061 11.0061 11.4248 11.4248 11.6551 11.6551 11.7161 11.7161 12.0558 12.0559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1354 ( 13231 PWs) bands (ev): -19.6213 -19.6213 -19.6097 -19.6097 -19.5737 -19.5737 -19.5619 -19.5619 -18.9730 -18.9730 -18.9729 -18.9729 -12.3298 -12.3298 -12.3291 -12.3291 -10.9615 -10.9615 -10.9603 -10.9603 -10.9171 -10.9171 -10.9168 -10.9168 -6.3410 -6.3410 -6.3176 -6.3176 -6.2515 -6.2515 -6.2315 -6.2315 -5.6760 -5.6760 -5.6584 -5.6584 -4.5061 -4.5061 -4.4724 -4.4724 -4.4220 -4.4220 -4.3704 -4.3704 -4.3042 -4.3042 -4.2430 -4.2430 -4.2079 -4.2079 -4.1639 -4.1639 -3.6474 -3.6474 -3.6236 -3.6236 -3.5465 -3.5465 -3.5342 -3.5342 -0.5570 -0.5570 -0.4535 -0.4535 1.0175 1.0175 1.0344 1.0344 1.9359 1.9359 1.9471 1.9471 2.1383 2.1383 2.1488 2.1488 2.4767 2.4767 2.5015 2.5015 4.4757 4.4757 4.4888 4.4888 4.7181 4.7181 4.7349 4.7349 4.8221 4.8221 4.8488 4.8488 5.0792 5.0792 5.0814 5.0814 5.6247 5.6247 5.6314 5.6314 6.7374 6.7374 6.9054 6.9054 7.0968 7.0968 7.3269 7.3269 7.3474 7.3474 7.4914 7.4914 9.6582 9.6582 9.6822 9.6822 10.1427 10.1427 10.4729 10.4729 10.7886 10.7886 10.8102 10.8102 11.4394 11.4394 11.6706 11.6706 11.7022 11.7022 11.8604 11.8606 11.9747 12.0189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13208 PWs) bands (ev): -19.6143 -19.6143 -19.5987 -19.5987 -19.5787 -19.5787 -19.5628 -19.5628 -18.9741 -18.9741 -18.9740 -18.9740 -12.3532 -12.3532 -12.3519 -12.3519 -10.9853 -10.9853 -10.9832 -10.9832 -10.9291 -10.9291 -10.9284 -10.9284 -6.3309 -6.3309 -6.3117 -6.3117 -6.2535 -6.2535 -6.2253 -6.2253 -5.6608 -5.6608 -5.6349 -5.6349 -4.4889 -4.4889 -4.4587 -4.4587 -4.4443 -4.4443 -4.3783 -4.3783 -4.2173 -4.2173 -4.2012 -4.2012 -4.1928 -4.1928 -4.1855 -4.1855 -3.6212 -3.6212 -3.5854 -3.5854 -3.4520 -3.4520 -3.4500 -3.4500 -0.5788 -0.5788 -0.3848 -0.3848 1.0915 1.0915 1.1010 1.1010 1.8198 1.8198 1.8388 1.8388 2.0724 2.0724 2.0954 2.0954 2.4551 2.4551 2.4865 2.4865 4.1584 4.1584 4.2074 4.2074 4.7262 4.7262 4.7420 4.7420 4.7635 4.7635 4.8829 4.8829 5.0016 5.0016 5.0037 5.0037 5.5241 5.5241 5.5454 5.5454 6.6212 6.6212 6.9989 6.9989 7.1277 7.1277 7.3766 7.3766 7.4663 7.4663 7.9055 7.9055 9.5991 9.5991 9.8185 9.8185 10.4877 10.4877 10.7990 10.7990 10.8337 10.8337 10.9978 10.9978 11.0034 11.0034 11.1867 11.1867 11.3587 11.3587 11.7055 11.7055 12.1160 12.1160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1354 ( 13232 PWs) bands (ev): -19.6114 -19.6114 -19.6042 -19.6042 -19.5731 -19.5731 -19.5657 -19.5657 -18.9741 -18.9741 -18.9740 -18.9740 -12.3529 -12.3529 -12.3523 -12.3523 -10.9847 -10.9847 -10.9837 -10.9837 -10.9289 -10.9289 -10.9286 -10.9286 -6.3274 -6.3274 -6.3182 -6.3182 -6.2447 -6.2447 -6.2310 -6.2310 -5.6545 -5.6545 -5.6415 -5.6415 -4.4979 -4.4979 -4.4899 -4.4899 -4.3826 -4.3826 -4.3469 -4.3469 -4.2802 -4.2802 -4.2628 -4.2628 -4.1576 -4.1576 -4.1492 -4.1492 -3.6123 -3.6123 -3.5943 -3.5943 -3.4516 -3.4516 -3.4502 -3.4502 -0.5319 -0.5319 -0.4351 -0.4351 1.0948 1.0948 1.0997 1.0997 1.8240 1.8240 1.8336 1.8336 2.0781 2.0781 2.0896 2.0896 2.4628 2.4628 2.4785 2.4785 4.1698 4.1698 4.1942 4.1942 4.7300 4.7300 4.7377 4.7377 4.7939 4.7939 4.8531 4.8531 5.0021 5.0021 5.0031 5.0031 5.5293 5.5293 5.5400 5.5400 6.7659 6.7659 6.9480 6.9480 7.2253 7.2253 7.3996 7.3996 7.4393 7.4393 7.6160 7.6160 9.6573 9.6573 9.7640 9.7640 10.5384 10.5384 10.6792 10.6792 10.8070 10.8070 10.9042 10.9042 11.1680 11.1680 11.3787 11.3787 11.4944 11.4944 11.9434 11.9434 11.9906 11.9907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 13211 PWs) bands (ev): -19.6304 -19.6304 -19.5991 -19.5991 -19.5876 -19.5876 -19.5555 -19.5555 -18.9726 -18.9726 -18.9722 -18.9722 -12.3191 -12.3191 -12.3162 -12.3162 -10.9766 -10.9766 -10.9693 -10.9693 -10.8883 -10.8883 -10.8849 -10.8849 -6.3574 -6.3574 -6.3014 -6.3014 -6.2684 -6.2684 -6.2303 -6.2303 -5.6976 -5.6976 -5.6495 -5.6495 -4.5248 -4.5248 -4.4765 -4.4765 -4.3905 -4.3905 -4.3696 -4.3696 -4.3496 -4.3496 -4.2811 -4.2811 -4.2240 -4.2240 -4.1427 -4.1427 -3.6844 -3.6844 -3.6159 -3.6159 -3.6002 -3.6002 -3.5643 -3.5643 -0.6215 -0.6215 -0.4074 -0.4074 0.9744 0.9744 1.0114 1.0114 1.9659 1.9659 1.9862 1.9862 2.1920 2.1920 2.2099 2.2099 2.4749 2.4749 2.5281 2.5281 4.6420 4.6420 4.6592 4.6592 4.7150 4.7150 4.7577 4.7577 4.8015 4.8015 4.8391 4.8391 5.0930 5.0930 5.1329 5.1329 5.6399 5.6399 5.6571 5.6571 6.5858 6.5858 6.9337 6.9337 6.9854 6.9854 7.2309 7.2309 7.3156 7.3156 7.7247 7.7247 9.5740 9.5740 9.7920 9.7920 9.8722 9.8722 10.4862 10.4862 10.9017 10.9017 11.0045 11.0045 11.0488 11.0488 11.3331 11.3331 11.4549 11.4549 11.7401 11.7401 12.0041 12.0041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1354 ( 13241 PWs) bands (ev): -19.6256 -19.6256 -19.6126 -19.6126 -19.5739 -19.5739 -19.5605 -19.5605 -18.9725 -18.9725 -18.9723 -18.9723 -12.3190 -12.3190 -12.3163 -12.3163 -10.9765 -10.9765 -10.9694 -10.9694 -10.8882 -10.8882 -10.8850 -10.8850 -6.3505 -6.3505 -6.3179 -6.3179 -6.2530 -6.2530 -6.2362 -6.2362 -5.6903 -5.6903 -5.6567 -5.6567 -4.5071 -4.5071 -4.4719 -4.4719 -4.4424 -4.4424 -4.3895 -4.3895 -4.3043 -4.3043 -4.2599 -4.2599 -4.2191 -4.2191 -4.1641 -4.1641 -3.6853 -3.6853 -3.6323 -3.6323 -3.5810 -3.5810 -3.5670 -3.5670 -0.5694 -0.5694 -0.4624 -0.4624 0.9835 0.9835 1.0022 1.0022 1.9663 1.9663 1.9841 1.9841 2.1932 2.1932 2.2087 2.2087 2.4877 2.4877 2.5180 2.5180 4.6423 4.6423 4.6592 4.6592 4.7195 4.7195 4.7519 4.7519 4.8073 4.8073 4.8303 4.8303 5.0932 5.0932 5.1330 5.1330 5.6402 5.6402 5.6568 5.6568 6.7839 6.7839 6.9359 6.9359 6.9953 6.9953 7.2051 7.2051 7.3108 7.3108 7.4467 7.4467 9.6246 9.6246 9.7317 9.7317 10.0051 10.0051 10.3048 10.3048 10.8498 10.8498 10.9699 10.9699 11.3776 11.3776 11.4324 11.4324 11.6651 11.6651 11.6920 11.6920 11.8376 11.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 13193 PWs) bands (ev): -19.6144 -19.6144 -19.5987 -19.5987 -19.5787 -19.5787 -19.5627 -19.5627 -18.9741 -18.9741 -18.9739 -18.9739 -12.3538 -12.3538 -12.3484 -12.3484 -11.0445 -11.0445 -11.0299 -11.0299 -10.8796 -10.8796 -10.8722 -10.8722 -6.3465 -6.3465 -6.2939 -6.2939 -6.2599 -6.2599 -6.2253 -6.2253 -5.6734 -5.6734 -5.6120 -5.6120 -4.5064 -4.5064 -4.4622 -4.4622 -4.4287 -4.4287 -4.3681 -4.3681 -4.2793 -4.2793 -4.2460 -4.2460 -4.1564 -4.1564 -4.1204 -4.1204 -3.6496 -3.6496 -3.5511 -3.5511 -3.4734 -3.4734 -3.4567 -3.4567 -0.5694 -0.5694 -0.3794 -0.3794 1.0774 1.0774 1.1131 1.1131 1.7737 1.7737 1.7967 1.7967 2.1428 2.1428 2.1517 2.1517 2.4512 2.4512 2.4843 2.4843 4.2453 4.2453 4.2605 4.2605 4.7153 4.7153 4.7627 4.7627 4.7914 4.7914 4.8511 4.8511 4.9453 4.9453 4.9809 4.9809 5.4490 5.4490 5.4677 5.4677 6.7178 6.7178 7.0465 7.0465 7.0800 7.0800 7.2853 7.2853 7.3813 7.3813 7.8834 7.8834 9.7352 9.7352 9.8649 9.8649 10.4675 10.4675 10.5398 10.5398 10.8497 10.8497 10.9160 10.9160 10.9560 10.9560 11.2735 11.2735 11.4246 11.4246 11.9813 11.9814 12.1661 12.1662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1354 ( 13216 PWs) bands (ev): -19.6115 -19.6115 -19.6042 -19.6042 -19.5731 -19.5731 -19.5657 -19.5657 -18.9740 -18.9740 -18.9740 -18.9740 -12.3538 -12.3538 -12.3485 -12.3485 -11.0445 -11.0445 -11.0300 -11.0300 -10.8796 -10.8796 -10.8722 -10.8722 -6.3447 -6.3447 -6.3004 -6.3004 -6.2502 -6.2502 -6.2301 -6.2301 -5.6715 -5.6715 -5.6141 -5.6141 -4.5089 -4.5089 -4.4808 -4.4808 -4.4037 -4.4037 -4.3377 -4.3377 -4.3131 -4.3131 -4.2457 -4.2457 -4.1726 -4.1726 -4.1054 -4.1054 -3.6492 -3.6492 -3.5511 -3.5511 -3.4729 -3.4729 -3.4575 -3.4575 -0.5235 -0.5235 -0.4284 -0.4284 1.0865 1.0865 1.1048 1.1048 1.7788 1.7788 1.7903 1.7903 2.1433 2.1433 2.1517 2.1517 2.4529 2.4529 2.4837 2.4837 4.2481 4.2481 4.2569 4.2569 4.7299 4.7299 4.7581 4.7581 4.7985 4.7985 4.8303 4.8303 4.9462 4.9462 4.9813 4.9813 5.4501 5.4501 5.4681 5.4681 6.8738 6.8738 7.0176 7.0176 7.1474 7.1474 7.2982 7.2982 7.3684 7.3684 7.5872 7.5872 9.7646 9.7646 9.8267 9.8267 10.5281 10.5281 10.6117 10.6117 10.7370 10.7370 10.8507 10.8507 11.1708 11.1708 11.3351 11.3351 11.4426 11.4426 11.8068 11.8068 12.1440 12.1440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 13236 PWs) bands (ev): -19.6038 -19.6038 -19.6038 -19.6038 -19.5705 -19.5705 -19.5705 -19.5705 -18.9746 -18.9746 -18.9744 -18.9744 -12.3651 -12.3651 -12.3572 -12.3572 -11.0912 -11.0912 -11.0727 -11.0727 -10.8523 -10.8523 -10.8443 -10.8443 -6.3505 -6.3505 -6.2893 -6.2893 -6.2546 -6.2546 -6.2300 -6.2300 -5.6680 -5.6680 -5.5823 -5.5823 -4.5295 -4.5295 -4.4404 -4.4404 -4.4195 -4.4195 -4.3629 -4.3629 -4.2987 -4.2987 -4.2555 -4.2555 -4.1142 -4.1142 -4.0976 -4.0976 -3.6502 -3.6502 -3.4763 -3.4763 -3.4731 -3.4731 -3.4216 -3.4216 -0.5440 -0.5440 -0.3660 -0.3660 1.1308 1.1308 1.1376 1.1376 1.7011 1.7011 1.7073 1.7073 2.1496 2.1496 2.1731 2.1731 2.4386 2.4386 2.4820 2.4820 4.1746 4.1746 4.1941 4.1941 4.7405 4.7405 4.7408 4.7408 4.7921 4.7921 4.8326 4.8326 4.8458 4.8458 4.8955 4.8955 5.3205 5.3205 5.3482 5.3482 6.8587 6.8587 7.1730 7.1730 7.1735 7.1735 7.2074 7.2074 7.2262 7.2262 7.9124 7.9124 10.0616 10.0616 10.0847 10.0847 10.3527 10.3527 10.3907 10.3907 10.6504 10.6504 10.9473 10.9473 10.9672 10.9672 10.9685 10.9685 11.8529 11.8529 11.8964 11.8964 12.1194 12.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.1354 ( 13194 PWs) bands (ev): -19.6038 -19.6038 -19.6038 -19.6038 -19.5705 -19.5705 -19.5705 -19.5705 -18.9745 -18.9745 -18.9745 -18.9745 -12.3651 -12.3651 -12.3572 -12.3572 -11.0912 -11.0912 -11.0727 -11.0727 -10.8523 -10.8523 -10.8444 -10.8444 -6.3497 -6.3497 -6.2895 -6.2895 -6.2544 -6.2544 -6.2308 -6.2308 -5.6671 -5.6671 -5.5834 -5.5834 -4.5278 -4.5278 -4.4744 -4.4744 -4.3729 -4.3729 -4.3620 -4.3620 -4.3003 -4.3003 -4.2565 -4.2565 -4.1553 -4.1553 -4.0691 -4.0691 -3.6500 -3.6500 -3.4759 -3.4759 -3.4734 -3.4734 -3.4218 -3.4218 -0.5011 -0.5011 -0.4117 -0.4117 1.1312 1.1312 1.1382 1.1382 1.7001 1.7001 1.7065 1.7065 2.1508 2.1508 2.1730 2.1730 2.4390 2.4390 2.4822 2.4822 4.1793 4.1793 4.1894 4.1894 4.7406 4.7406 4.7408 4.7408 4.7918 4.7918 4.8314 4.8314 4.8458 4.8458 4.8958 4.8958 5.3219 5.3219 5.3495 5.3495 7.0556 7.0556 7.1350 7.1350 7.1657 7.1657 7.2267 7.2267 7.2656 7.2656 7.5971 7.5971 10.0474 10.0474 10.0644 10.0644 10.3684 10.3684 10.4147 10.4147 10.7918 10.7918 10.9195 10.9195 11.0498 11.0498 11.0577 11.0577 11.5727 11.5727 11.6180 11.6180 12.3574 12.3574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3767 ev ! total energy = -626.56125535 Ry Harris-Foulkes estimate = -626.56125535 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -204.80315202 Ry hartree contribution = 159.14221690 Ry xc contribution = -196.65490230 Ry ewald contribution = -384.24541794 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba3BAsO3.save init_run : 3.69s CPU 3.86s WALL ( 1 calls) electrons : 156.87s CPU 159.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 2.97s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 137.45s CPU 138.64s WALL ( 12 calls) sum_band : 16.93s CPU 17.81s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.15s WALL ( 13 calls) newd : 2.26s CPU 3.13s WALL ( 13 calls) mix_rho : 0.13s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.46s WALL ( 350 calls) cegterg : 131.88s CPU 132.96s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.52s WALL ( 168 calls) addusdens : 1.45s CPU 2.20s WALL ( 12 calls) Called by *egterg: h_psi : 72.44s CPU 73.11s WALL ( 1020 calls) s_psi : 7.47s CPU 7.35s WALL ( 1020 calls) g_psi : 0.16s CPU 0.20s WALL ( 838 calls) cdiaghg : 33.74s CPU 34.14s WALL ( 1006 calls) cegterg:over : 7.14s CPU 7.20s WALL ( 838 calls) cegterg:upda : 6.92s CPU 6.94s WALL ( 838 calls) cegterg:last : 2.02s CPU 2.01s WALL ( 168 calls) cdiaghg:chol : 2.17s CPU 2.17s WALL ( 1006 calls) cdiaghg:inve : 1.67s CPU 1.68s WALL ( 1006 calls) cdiaghg:para : 2.88s CPU 2.94s WALL ( 2012 calls) Called by h_psi: h_psi:vloc : 56.98s CPU 57.49s WALL ( 1020 calls) h_psi:vnl : 15.10s CPU 15.25s WALL ( 1020 calls) add_vuspsi : 7.62s CPU 7.80s WALL ( 1020 calls) General routines calbec : 9.95s CPU 9.95s WALL ( 1188 calls) fft : 0.39s CPU 0.41s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 62.00s CPU 62.67s WALL ( 303060 calls) interpolate : 0.12s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 18.93s CPU 19.14s WALL ( 303547 calls) PWSCF : 2m46.08s CPU 2m51.73s WALL This run was terminated on: 19:37:38 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=