Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:51:26 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 26 16 4 1878 892 128 Max 27 17 5 1893 909 141 Sum 1891 1159 313 135485 64805 9573 bravais-lattice index = 14 lattice parameter (alat) = 9.1695 a.u. unit-cell volume = 1355.9229 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 9.169517 celldm(2)= 1.000000 celldm(3)= 2.030790 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 2.030790 ) 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 0.492419 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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. # 5 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) C 4.00 12.01070 C( 1.00) Zn 12.00 65.40900 Zn( 1.00) Ba 10.00 137.32700 Ba( 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 [0,0,1] 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 ) ( 1.0153948 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0153948 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0153948 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 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 [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 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 ) ( 1.0153948 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 1.0153948 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 1.0153948 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1641398), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1641398), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1641398), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1641398), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1641398), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 12) = ( 0.1428571 0.4123930 0.1641398), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1641398), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1641398), wk = 0.0816327 k( 17) = ( -0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 18) = ( -0.1428571 0.4123930 -0.1641398), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( -0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 18) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 135485 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 64805 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 246, 140) NL pseudopotentials 0.57 Mb ( 123, 306) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1893) G-vector shells 0.01 Mb ( 960) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 246, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.31 Mb ( 306, 2, 140) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 115.95900, renormalised to 116.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 71.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 21.9 secs total energy = -836.55890099 Ry Harris-Foulkes estimate = -838.12195566 Ry estimated scf accuracy < 2.20930035 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 4.1 total cpu time spent up to now is 35.6 secs total energy = -837.10687819 Ry Harris-Foulkes estimate = -838.28435131 Ry estimated scf accuracy < 2.46825981 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 2.7 total cpu time spent up to now is 44.5 secs total energy = -837.47351382 Ry Harris-Foulkes estimate = -837.51685629 Ry estimated scf accuracy < 0.09149631 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-05, avg # of iterations = 5.3 total cpu time spent up to now is 62.5 secs total energy = -837.61406713 Ry Harris-Foulkes estimate = -837.64337522 Ry estimated scf accuracy < 0.11347294 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-05, avg # of iterations = 1.2 total cpu time spent up to now is 69.9 secs total energy = -837.60522272 Ry Harris-Foulkes estimate = -837.61915415 Ry estimated scf accuracy < 0.04291422 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 3.0 total cpu time spent up to now is 79.7 secs total energy = -837.61339265 Ry Harris-Foulkes estimate = -837.61388323 Ry estimated scf accuracy < 0.00144283 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 5.6 total cpu time spent up to now is 93.2 secs total energy = -837.61360889 Ry Harris-Foulkes estimate = -837.61369464 Ry estimated scf accuracy < 0.00022253 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 3.5 total cpu time spent up to now is 103.8 secs total energy = -837.61365528 Ry Harris-Foulkes estimate = -837.61365941 Ry estimated scf accuracy < 0.00001052 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-09, avg # of iterations = 3.2 total cpu time spent up to now is 113.9 secs total energy = -837.61365766 Ry Harris-Foulkes estimate = -837.61365781 Ry estimated scf accuracy < 0.00000059 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-10, avg # of iterations = 3.2 total cpu time spent up to now is 124.8 secs total energy = -837.61365779 Ry Harris-Foulkes estimate = -837.61365781 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 134.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8171 PWs) bands (ev): -18.7387 -18.7387 -18.7117 -18.7117 -15.9946 -15.9946 -15.9694 -15.9694 -14.7889 -14.7889 -14.7767 -14.7767 -14.6771 -14.6771 -14.6351 -14.6351 -12.7105 -12.7105 -12.7087 -12.7087 -12.7069 -12.7069 -12.7059 -12.7059 -5.3891 -5.3891 -5.3221 -5.3221 -3.7644 -3.7644 -3.4477 -3.4477 -3.3014 -3.3014 -3.2890 -3.2890 -2.4735 -2.4735 -1.6748 -1.6748 -0.4668 -0.4668 -0.4565 -0.4565 -0.3331 -0.3331 -0.3047 -0.3047 0.2968 0.2968 0.4309 0.4309 1.3434 1.3434 1.3458 1.3458 1.7195 1.7195 1.7279 1.7279 1.8457 1.8457 1.9320 1.9320 1.9492 1.9492 2.1029 2.1029 2.1132 2.1132 2.1297 2.1297 3.1207 3.1207 3.1426 3.1426 3.2240 3.2240 3.4420 3.4420 3.4680 3.4680 3.5409 3.5409 3.5707 3.5707 3.5800 3.5800 4.1464 4.1464 4.1919 4.1919 4.5211 4.5211 4.5254 4.5254 4.5294 4.5294 4.5905 4.5905 4.7403 4.7403 4.7513 4.7513 4.7581 4.7581 4.8274 4.8274 4.9022 4.9022 4.9317 4.9317 5.8215 5.8215 5.9150 5.9150 10.9526 10.9526 11.3156 11.3156 11.8293 11.8293 12.3493 12.3493 13.5377 13.5377 13.6707 13.6707 13.6929 13.6929 13.8574 13.8574 14.0884 14.0884 14.1002 14.1002 14.8439 14.8439 14.9433 14.9433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1641 ( 8088 PWs) bands (ev): -18.7320 -18.7320 -18.7185 -18.7185 -15.9881 -15.9881 -15.9755 -15.9755 -14.7872 -14.7872 -14.7814 -14.7814 -14.6650 -14.6650 -14.6443 -14.6443 -12.7096 -12.7096 -12.7079 -12.7079 -12.7078 -12.7078 -12.7065 -12.7065 -5.3725 -5.3725 -5.3390 -5.3390 -3.7092 -3.7092 -3.5605 -3.5605 -3.2984 -3.2984 -3.2922 -3.2922 -2.2508 -2.2508 -1.8630 -1.8630 -0.4277 -0.4277 -0.4258 -0.4258 -0.3643 -0.3643 -0.3467 -0.3467 0.3161 0.3161 0.3794 0.3794 1.3952 1.3952 1.3981 1.3981 1.7635 1.7635 1.7704 1.7704 1.8220 1.8220 1.8746 1.8746 1.9785 1.9785 2.0585 2.0585 2.1118 2.1118 2.1243 2.1243 3.1983 3.1983 3.2380 3.2380 3.2446 3.2446 3.3945 3.3945 3.4015 3.4015 3.4558 3.4558 3.4982 3.4982 3.5273 3.5273 4.2425 4.2425 4.2876 4.2876 4.4193 4.4193 4.4688 4.4688 4.5823 4.5823 4.6032 4.6032 4.6935 4.6935 4.7251 4.7251 4.8211 4.8211 4.8542 4.8542 4.8817 4.8817 4.9115 4.9115 5.8555 5.8555 5.8973 5.8973 11.2190 11.2190 11.4055 11.4055 11.7188 11.7188 11.9542 11.9542 13.6934 13.6934 13.8035 13.8035 13.8060 13.8060 13.8531 13.8531 14.0073 14.0073 14.0130 14.0130 14.8806 14.8807 15.0000 15.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 8106 PWs) bands (ev): -18.7267 -18.7267 -18.7019 -18.7019 -15.9743 -15.9743 -15.9575 -15.9575 -14.8018 -14.8018 -14.7873 -14.7873 -14.6920 -14.6920 -14.6457 -14.6457 -12.7406 -12.7406 -12.7366 -12.7366 -12.7149 -12.7149 -12.7112 -12.7112 -5.3758 -5.3758 -5.3170 -5.3170 -3.7177 -3.7177 -3.4376 -3.4376 -3.3014 -3.3014 -3.2962 -3.2962 -2.3481 -2.3481 -1.6914 -1.6914 -0.4898 -0.4898 -0.4261 -0.4261 -0.3988 -0.3988 -0.2984 -0.2984 0.2940 0.2940 0.3673 0.3673 1.3401 1.3401 1.3471 1.3471 1.7508 1.7508 1.7985 1.7985 1.8506 1.8506 1.9417 1.9417 1.9887 1.9887 2.1000 2.1000 2.1330 2.1330 2.1675 2.1675 3.1794 3.1794 3.2107 3.2107 3.2508 3.2508 3.3795 3.3795 3.4378 3.4378 3.5181 3.5181 3.6059 3.6059 3.6662 3.6662 4.0628 4.0628 4.1434 4.1434 4.4503 4.4503 4.5054 4.5054 4.5635 4.5635 4.6179 4.6179 4.6537 4.6537 4.6827 4.6827 4.7603 4.7603 4.7720 4.7720 4.8152 4.8152 4.8900 4.8900 5.8641 5.8641 5.9064 5.9064 11.2654 11.2654 11.4448 11.4448 11.7729 11.7729 12.4361 12.4361 13.6186 13.6186 13.6719 13.6719 13.7983 13.7983 13.9609 13.9609 14.0945 14.0945 14.1417 14.1417 14.7146 14.7146 14.8777 14.8777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1641 ( 8106 PWs) bands (ev): -18.7206 -18.7206 -18.7082 -18.7082 -15.9699 -15.9699 -15.9615 -15.9615 -14.7999 -14.7999 -14.7931 -14.7931 -14.6784 -14.6784 -14.6557 -14.6557 -12.7396 -12.7396 -12.7376 -12.7376 -12.7140 -12.7140 -12.7121 -12.7121 -5.3613 -5.3613 -5.3319 -5.3319 -3.6661 -3.6661 -3.5325 -3.5325 -3.2993 -3.2993 -3.2968 -3.2968 -2.1629 -2.1629 -1.8400 -1.8400 -0.4835 -0.4835 -0.4486 -0.4486 -0.3833 -0.3833 -0.3292 -0.3292 0.3045 0.3045 0.3384 0.3384 1.3987 1.3987 1.3994 1.3994 1.7823 1.7823 1.8272 1.8272 1.8399 1.8399 1.9042 1.9042 2.0100 2.0100 2.0705 2.0705 2.1296 2.1296 2.1637 2.1637 3.1660 3.1660 3.2886 3.2886 3.3264 3.3264 3.3490 3.3490 3.4338 3.4338 3.4429 3.4429 3.4935 3.4935 3.5576 3.5576 4.1876 4.1876 4.2547 4.2547 4.3739 4.3739 4.4367 4.4367 4.5760 4.5760 4.5936 4.5936 4.6292 4.6292 4.6860 4.6860 4.7647 4.7647 4.7886 4.7886 4.8494 4.8494 4.8830 4.8830 5.8883 5.8883 5.9069 5.9069 11.5016 11.5016 11.5134 11.5134 11.7072 11.7072 12.1149 12.1149 13.7078 13.7078 13.7865 13.7865 13.8526 13.8526 13.9576 13.9576 14.0115 14.0115 14.1670 14.1670 14.7129 14.7129 14.7652 14.7652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 8082 PWs) bands (ev): -18.6996 -18.6996 -18.6797 -18.6797 -15.9312 -15.9312 -15.9248 -15.9248 -14.8311 -14.8311 -14.8076 -14.8076 -14.7284 -14.7284 -14.6736 -14.6736 -12.8178 -12.8178 -12.7962 -12.7962 -12.7269 -12.7269 -12.7220 -12.7220 -5.3497 -5.3497 -5.3055 -5.3055 -3.6196 -3.6196 -3.4227 -3.4227 -3.3032 -3.3032 -3.2822 -3.2822 -2.0616 -2.0616 -1.6956 -1.6956 -0.6091 -0.6091 -0.5313 -0.5313 -0.2810 -0.2810 -0.2676 -0.2676 0.1842 0.1842 0.3624 0.3624 1.3273 1.3273 1.3555 1.3555 1.7770 1.7770 1.8336 1.8336 1.9227 1.9227 1.9522 1.9522 2.0412 2.0412 2.1212 2.1212 2.2425 2.2425 2.3313 2.3313 3.0754 3.0754 3.1142 3.1142 3.1252 3.1252 3.3564 3.3564 3.3984 3.3984 3.4988 3.4988 3.7922 3.7922 3.8424 3.8424 3.8632 3.8632 3.9763 3.9763 4.2323 4.2323 4.4241 4.4241 4.4404 4.4404 4.5476 4.5476 4.6196 4.6196 4.6402 4.6402 4.7084 4.7084 4.7348 4.7348 5.0075 5.0075 5.0559 5.0559 5.8766 5.8766 5.9158 5.9158 11.5773 11.5773 11.8320 11.8320 11.9820 11.9820 12.5672 12.5672 13.4610 13.4610 13.6000 13.6000 13.7191 13.7191 14.1330 14.1330 14.2158 14.2158 14.4646 14.4646 14.6450 14.6450 14.7265 14.7265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1641 ( 8089 PWs) bands (ev): -18.6947 -18.6947 -18.6847 -18.6847 -15.9295 -15.9295 -15.9263 -15.9263 -14.8282 -14.8282 -14.8175 -14.8175 -14.7107 -14.7107 -14.6844 -14.6844 -12.8124 -12.8124 -12.8016 -12.8016 -12.7258 -12.7258 -12.7232 -12.7232 -5.3388 -5.3388 -5.3167 -5.3167 -3.5783 -3.5783 -3.4810 -3.4810 -3.2993 -3.2993 -3.2874 -3.2874 -1.9541 -1.9541 -1.7718 -1.7718 -0.6062 -0.6062 -0.5672 -0.5672 -0.2903 -0.2903 -0.2781 -0.2781 0.2262 0.2262 0.3094 0.3094 1.4000 1.4000 1.4058 1.4058 1.7826 1.7826 1.8449 1.8449 1.9131 1.9131 1.9511 1.9511 2.0558 2.0558 2.1100 2.1100 2.2401 2.2401 2.3306 2.3306 3.0824 3.0824 3.0951 3.0951 3.1137 3.1137 3.2405 3.2405 3.4238 3.4238 3.5731 3.5731 3.6025 3.6025 3.7240 3.7240 4.0500 4.0500 4.1385 4.1385 4.2153 4.2153 4.3045 4.3045 4.4784 4.4784 4.5444 4.5444 4.6034 4.6034 4.6555 4.6555 4.6724 4.6724 4.7061 4.7061 5.0493 5.0493 5.0687 5.0687 5.9022 5.9022 5.9220 5.9220 11.6211 11.6211 11.7457 11.7457 12.1696 12.1696 12.4819 12.4819 13.5901 13.5901 13.6495 13.6495 13.7572 13.7572 14.0145 14.0145 14.1574 14.1574 14.3962 14.3962 14.5104 14.5104 14.6800 14.6800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 8086 PWs) bands (ev): -18.6775 -18.6775 -18.6617 -18.6617 -15.9052 -15.9052 -15.8861 -15.8861 -14.8570 -14.8570 -14.8201 -14.8201 -14.7589 -14.7589 -14.7002 -14.7002 -12.8805 -12.8805 -12.8426 -12.8426 -12.7368 -12.7368 -12.7306 -12.7306 -5.3319 -5.3319 -5.2960 -5.2960 -3.5553 -3.5553 -3.4174 -3.4174 -3.2958 -3.2958 -3.2507 -3.2507 -1.8667 -1.8667 -1.6216 -1.6216 -0.7025 -0.7025 -0.5440 -0.5440 -0.2774 -0.2774 -0.1762 -0.1762 0.0611 0.0611 0.4289 0.4289 1.3157 1.3157 1.3652 1.3652 1.7283 1.7283 1.8501 1.8501 1.8910 1.8910 1.9530 1.9530 2.0915 2.0915 2.2072 2.2072 2.4070 2.4070 2.4983 2.4983 2.7605 2.7605 2.8284 2.8284 3.1058 3.1058 3.2393 3.2393 3.4359 3.4359 3.4805 3.4805 3.6019 3.6019 3.7962 3.7962 3.9905 3.9905 4.0170 4.0170 4.2937 4.2937 4.3266 4.3266 4.3614 4.3614 4.4915 4.4915 4.5059 4.5059 4.5638 4.5638 4.7283 4.7283 4.7867 4.7867 5.2915 5.2915 5.3116 5.3116 5.8387 5.8387 5.9153 5.9153 11.4927 11.4927 12.1142 12.1142 12.5701 12.5701 12.6985 12.6985 13.1228 13.1228 13.3360 13.3360 13.5864 13.5864 14.2112 14.2112 14.3866 14.3866 14.6288 14.6288 14.6874 14.6874 14.8582 14.8582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1641 ( 8092 PWs) bands (ev): -18.6736 -18.6736 -18.6657 -18.6657 -15.9004 -15.9004 -15.8908 -15.8908 -14.8524 -14.8524 -14.8362 -14.8362 -14.7373 -14.7373 -14.7102 -14.7102 -12.8711 -12.8711 -12.8521 -12.8521 -12.7353 -12.7353 -12.7322 -12.7322 -5.3231 -5.3231 -5.3051 -5.3051 -3.5231 -3.5231 -3.4538 -3.4538 -3.2868 -3.2868 -3.2642 -3.2642 -1.8022 -1.8022 -1.6807 -1.6807 -0.6658 -0.6658 -0.5875 -0.5875 -0.2602 -0.2602 -0.2098 -0.2098 0.1453 0.1453 0.3175 0.3175 1.4010 1.4010 1.4111 1.4111 1.7477 1.7477 1.8222 1.8222 1.9037 1.9037 1.9341 1.9341 2.1327 2.1327 2.1928 2.1928 2.4087 2.4087 2.4969 2.4969 2.7715 2.7715 2.8270 2.8270 3.0294 3.0294 3.1090 3.1090 3.4803 3.4803 3.5319 3.5319 3.5748 3.5748 3.6869 3.6869 4.0703 4.0703 4.1438 4.1438 4.2065 4.2065 4.2900 4.2900 4.4161 4.4161 4.4648 4.4648 4.5542 4.5542 4.6036 4.6036 4.6747 4.6747 4.7113 4.7113 5.3265 5.3265 5.3365 5.3365 5.8666 5.8666 5.9056 5.9056 11.5912 11.5912 11.8668 11.8668 12.7271 12.7271 12.8074 12.8074 13.2205 13.2205 13.3162 13.3162 13.7551 13.7551 14.1410 14.1410 14.2988 14.2988 14.4570 14.4570 14.5888 14.5888 14.7274 14.7275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 8099 PWs) bands (ev): -18.7072 -18.7072 -18.6859 -18.6859 -15.9407 -15.9407 -15.9368 -15.9368 -14.8216 -14.8216 -14.8014 -14.8014 -14.7195 -14.7195 -14.6665 -14.6665 -12.7937 -12.7937 -12.7774 -12.7774 -12.7250 -12.7250 -12.7226 -12.7226 -5.3562 -5.3562 -5.3086 -5.3086 -3.6435 -3.6435 -3.4235 -3.4235 -3.3044 -3.3044 -3.2935 -3.2935 -2.1345 -2.1345 -1.7022 -1.7022 -0.5670 -0.5670 -0.5196 -0.5196 -0.3255 -0.3255 -0.2708 -0.2708 0.2744 0.2744 0.3000 0.3000 1.3335 1.3335 1.3506 1.3506 1.7855 1.7855 1.8339 1.8339 1.8936 1.8936 1.9657 1.9657 2.0359 2.0359 2.1244 2.1244 2.2032 2.2032 2.2337 2.2337 3.1344 3.1344 3.1697 3.1697 3.2124 3.2124 3.2984 3.2984 3.4360 3.4360 3.4637 3.4637 3.7171 3.7171 3.8375 3.8375 3.9251 3.9251 4.0370 4.0370 4.2890 4.2890 4.4627 4.4627 4.5209 4.5209 4.5364 4.5364 4.6450 4.6450 4.6632 4.6632 4.6937 4.6937 4.7301 4.7301 4.9264 4.9264 4.9611 4.9611 5.8851 5.8851 5.9080 5.9080 11.6512 11.6512 11.6989 11.6989 11.7743 11.7743 12.5615 12.5615 13.5337 13.5337 13.5582 13.5582 13.9096 13.9096 14.0152 14.0152 14.1771 14.1771 14.3364 14.3364 14.6262 14.6262 14.7290 14.7290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1641 ( 8092 PWs) bands (ev): -18.7019 -18.7019 -18.6913 -18.6913 -15.9396 -15.9396 -15.9376 -15.9376 -14.8191 -14.8191 -14.8098 -14.8098 -14.7028 -14.7028 -14.6772 -14.6772 -12.7896 -12.7896 -12.7815 -12.7815 -12.7244 -12.7244 -12.7232 -12.7232 -5.3445 -5.3445 -5.3207 -5.3207 -3.5992 -3.5992 -3.4918 -3.4918 -3.3018 -3.3018 -3.2953 -3.2953 -2.0076 -2.0076 -1.7924 -1.7924 -0.5764 -0.5764 -0.5515 -0.5515 -0.3203 -0.3203 -0.2896 -0.2896 0.2753 0.2753 0.2916 0.2916 1.3988 1.3988 1.4046 1.4046 1.8040 1.8040 1.8304 1.8304 1.9008 1.9008 1.9521 1.9521 2.0462 2.0462 2.1103 2.1103 2.2091 2.2091 2.2259 2.2259 3.1102 3.1102 3.1834 3.1834 3.2020 3.2020 3.2739 3.2739 3.3850 3.3850 3.5316 3.5316 3.5790 3.5790 3.7060 3.7060 4.0987 4.0987 4.1783 4.1783 4.2627 4.2627 4.3673 4.3673 4.4839 4.4839 4.5575 4.5575 4.6237 4.6237 4.6379 4.6379 4.7062 4.7062 4.7295 4.7295 4.9599 4.9599 4.9754 4.9754 5.9066 5.9066 5.9189 5.9189 11.6547 11.6547 11.6806 11.6806 11.9799 11.9799 12.3871 12.3871 13.6102 13.6102 13.7020 13.7020 13.8307 13.8307 14.0346 14.0346 14.1167 14.1167 14.3398 14.3398 14.4758 14.4758 14.6279 14.6279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 8091 PWs) bands (ev): -18.6825 -18.6825 -18.6658 -18.6658 -15.9082 -15.9082 -15.8973 -15.8973 -14.8443 -14.8443 -14.8112 -14.8112 -14.7599 -14.7599 -14.7006 -14.7006 -12.8589 -12.8589 -12.8250 -12.8250 -12.7411 -12.7411 -12.7370 -12.7370 -5.3337 -5.3337 -5.2978 -5.2978 -3.5566 -3.5566 -3.4098 -3.4098 -3.3085 -3.3085 -3.2734 -3.2734 -1.8559 -1.8559 -1.6644 -1.6644 -0.6983 -0.6983 -0.5212 -0.5212 -0.3068 -0.3068 -0.2456 -0.2456 0.1577 0.1577 0.3458 0.3458 1.3255 1.3255 1.3567 1.3567 1.7924 1.7924 1.8300 1.8300 1.9475 1.9475 2.0029 2.0029 2.1153 2.1153 2.1902 2.1902 2.3173 2.3173 2.3534 2.3534 2.8157 2.8157 2.8266 2.8266 3.0780 3.0780 3.2936 3.2936 3.3059 3.3059 3.6508 3.6508 3.7538 3.7538 3.8043 3.8043 3.9150 3.9150 4.0466 4.0466 4.2096 4.2096 4.3826 4.3826 4.4476 4.4476 4.5156 4.5156 4.5591 4.5591 4.5917 4.5917 4.7192 4.7192 4.7513 4.7513 5.1890 5.1890 5.2308 5.2308 5.8380 5.8380 5.9104 5.9104 11.6154 11.6154 11.9467 11.9467 12.4483 12.4483 12.6558 12.6558 13.2441 13.2441 13.4591 13.4591 13.5701 13.5701 14.0391 14.0391 14.3326 14.3326 14.6173 14.6173 14.6732 14.6732 14.7017 14.7017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1641 ( 8097 PWs) bands (ev): -18.6784 -18.6784 -18.6700 -18.6700 -15.9054 -15.9054 -15.9000 -15.9000 -14.8408 -14.8408 -14.8267 -14.8267 -14.7378 -14.7378 -14.7107 -14.7107 -12.8505 -12.8505 -12.8335 -12.8335 -12.7401 -12.7401 -12.7381 -12.7381 -5.3249 -5.3249 -5.3070 -5.3070 -3.5234 -3.5234 -3.4495 -3.4495 -3.3017 -3.3017 -3.2833 -3.2833 -1.7977 -1.7977 -1.7015 -1.7015 -0.6688 -0.6688 -0.5783 -0.5783 -0.2987 -0.2987 -0.2685 -0.2685 0.1991 0.1991 0.2904 0.2904 1.3994 1.3994 1.4100 1.4100 1.7970 1.7970 1.8227 1.8227 1.9618 1.9618 1.9895 1.9895 2.1256 2.1256 2.1848 2.1848 2.3232 2.3232 2.3486 2.3486 2.8228 2.8228 2.8305 2.8305 3.0288 3.0288 3.1353 3.1353 3.3879 3.3879 3.5412 3.5412 3.7465 3.7465 3.7924 3.7924 4.0518 4.0518 4.1269 4.1269 4.2065 4.2065 4.2635 4.2635 4.4707 4.4707 4.5202 4.5202 4.5693 4.5693 4.6294 4.6294 4.6721 4.6721 4.7061 4.7061 5.2253 5.2253 5.2461 5.2461 5.8699 5.8699 5.9067 5.9067 11.6649 11.6649 11.8204 11.8204 12.5796 12.5796 12.7035 12.7035 13.3460 13.3460 13.4857 13.4857 13.6699 13.6699 14.0342 14.0342 14.1787 14.1787 14.4052 14.4052 14.5227 14.5227 14.7059 14.7059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 8088 PWs) bands (ev): -18.6714 -18.6714 -18.6567 -18.6567 -15.8941 -15.8941 -15.8777 -15.8777 -14.8545 -14.8545 -14.8112 -14.8112 -14.7796 -14.7796 -14.7202 -14.7202 -12.8882 -12.8882 -12.8454 -12.8454 -12.7480 -12.7480 -12.7439 -12.7439 -5.3246 -5.3246 -5.2927 -5.2927 -3.5231 -3.5231 -3.4023 -3.4023 -3.3060 -3.3060 -3.2637 -3.2637 -1.7621 -1.7621 -1.5877 -1.5877 -0.7434 -0.7434 -0.5304 -0.5304 -0.3114 -0.3114 -0.2189 -0.2189 0.0983 0.0983 0.3923 0.3923 1.3208 1.3208 1.3615 1.3615 1.7611 1.7611 1.8213 1.8213 1.9243 1.9243 1.9939 1.9939 2.1462 2.1462 2.2444 2.2444 2.3707 2.3707 2.4509 2.4509 2.6530 2.6530 2.7059 2.7059 3.0959 3.0959 3.1737 3.1737 3.2329 3.2329 3.6213 3.6213 3.6783 3.6783 3.7531 3.7531 3.9975 3.9975 4.1666 4.1666 4.2998 4.2998 4.3307 4.3307 4.3892 4.3892 4.5085 4.5085 4.5329 4.5329 4.5575 4.5575 4.7080 4.7080 4.7842 4.7842 5.3446 5.3446 5.3479 5.3479 5.8258 5.8258 5.8868 5.8868 11.5793 11.5793 12.0913 12.0913 12.6742 12.6742 12.9294 12.9294 12.9604 12.9604 13.3388 13.3388 13.4273 13.4273 14.0939 14.0939 14.3968 14.3968 14.6102 14.6102 14.6733 14.6733 14.8131 14.8131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.1641 ( 8094 PWs) bands (ev): -18.6678 -18.6678 -18.6604 -18.6604 -15.8899 -15.8899 -15.8817 -15.8817 -14.8501 -14.8501 -14.8330 -14.8330 -14.7538 -14.7538 -14.7286 -14.7286 -12.8775 -12.8775 -12.8561 -12.8561 -12.7471 -12.7471 -12.7450 -12.7450 -5.3167 -5.3167 -5.3008 -5.3008 -3.4944 -3.4944 -3.4336 -3.4336 -3.2974 -3.2974 -3.2763 -3.2763 -1.7180 -1.7180 -1.6294 -1.6294 -0.6888 -0.6888 -0.5831 -0.5831 -0.2987 -0.2987 -0.2525 -0.2525 0.1628 0.1628 0.3025 0.3025 1.4001 1.4001 1.4123 1.4123 1.7756 1.7756 1.8059 1.8059 1.9336 1.9336 1.9827 1.9827 2.1636 2.1636 2.2450 2.2450 2.3745 2.3745 2.4442 2.4442 2.6687 2.6687 2.7048 2.7048 2.9983 2.9983 3.0564 3.0564 3.3102 3.3102 3.4688 3.4688 3.7512 3.7512 3.7741 3.7741 4.0747 4.0747 4.2046 4.2046 4.2319 4.2319 4.2915 4.2915 4.4409 4.4409 4.4876 4.4876 4.5706 4.5706 4.6047 4.6047 4.6627 4.6627 4.7204 4.7204 5.3773 5.3773 5.3803 5.3803 5.8440 5.8440 5.8778 5.8778 11.6575 11.6575 11.8881 11.8881 12.8356 12.8356 12.9747 12.9747 13.0750 13.0750 13.2590 13.2590 13.6395 13.6395 14.1213 14.1213 14.2639 14.2639 14.4565 14.4565 14.5401 14.5401 14.7104 14.7104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 8076 PWs) bands (ev): -18.6688 -18.6688 -18.6545 -18.6545 -15.8847 -15.8847 -15.8776 -15.8776 -14.8405 -14.8405 -14.8029 -14.8029 -14.7931 -14.7931 -14.7435 -14.7435 -12.8847 -12.8847 -12.8389 -12.8389 -12.7594 -12.7594 -12.7582 -12.7582 -5.3194 -5.3194 -5.2910 -5.2910 -3.4941 -3.4941 -3.3801 -3.3801 -3.3236 -3.3236 -3.2909 -3.2909 -1.6372 -1.6372 -1.6028 -1.6028 -0.7931 -0.7931 -0.4917 -0.4917 -0.3386 -0.3386 -0.3089 -0.3089 0.2016 0.2016 0.2988 0.2988 1.3307 1.3307 1.3527 1.3527 1.6969 1.6969 1.8907 1.8907 2.0140 2.0140 2.0921 2.0921 2.1735 2.1735 2.2680 2.2680 2.2881 2.2881 2.3619 2.3619 2.5771 2.5771 2.5962 2.5962 3.0622 3.0622 3.1447 3.1447 3.1607 3.1607 3.6173 3.6173 3.7540 3.7540 3.9080 3.9080 3.9435 3.9435 4.2482 4.2482 4.2781 4.2781 4.3184 4.3184 4.4501 4.4501 4.5551 4.5551 4.5594 4.5594 4.5856 4.5856 4.6591 4.6591 4.7791 4.7791 5.3339 5.3339 5.3581 5.3581 5.8168 5.8168 5.8587 5.8587 11.7577 11.7577 11.9433 11.9433 12.8242 12.8242 12.8752 12.8752 13.0443 13.0443 13.1997 13.1997 13.5249 13.5249 13.8029 13.8029 14.3727 14.3727 14.5952 14.5952 14.6772 14.6772 14.7558 14.7558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.1641 ( 8082 PWs) bands (ev): -18.6652 -18.6652 -18.6581 -18.6581 -15.8828 -15.8828 -15.8793 -15.8793 -14.8388 -14.8388 -14.8262 -14.8262 -14.7669 -14.7669 -14.7483 -14.7483 -12.8733 -12.8733 -12.8503 -12.8503 -12.7591 -12.7591 -12.7585 -12.7585 -5.3125 -5.3125 -5.2982 -5.2982 -3.4674 -3.4674 -3.4101 -3.4101 -3.3166 -3.3166 -3.3000 -3.3000 -1.6346 -1.6346 -1.6004 -1.6004 -0.7183 -0.7183 -0.5651 -0.5651 -0.3435 -0.3435 -0.3278 -0.3278 0.2117 0.2117 0.2685 0.2685 1.3984 1.3984 1.4134 1.4134 1.7382 1.7382 1.8346 1.8346 2.0395 2.0395 2.0773 2.0773 2.1859 2.1859 2.2823 2.2823 2.2908 2.2908 2.3516 2.3516 2.5869 2.5869 2.6041 2.6041 2.9717 2.9717 3.0259 3.0259 3.2316 3.2316 3.4296 3.4296 3.9041 3.9041 3.9253 3.9253 3.9915 3.9915 4.1927 4.1927 4.2794 4.2794 4.2900 4.2900 4.4788 4.4788 4.5368 4.5368 4.5924 4.5924 4.6170 4.6170 4.6397 4.6397 4.7286 4.7286 5.3725 5.3725 5.3864 5.3864 5.8263 5.8263 5.8551 5.8551 11.7699 11.7699 11.8566 11.8566 12.9000 12.9000 12.9795 12.9795 13.0921 13.0921 13.2419 13.2419 13.6154 13.6154 13.8339 13.8339 14.2992 14.2992 14.3564 14.3564 14.5033 14.5033 14.6949 14.6949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.4124-0.0000 ( 8091 PWs) bands (ev): -18.6825 -18.6825 -18.6658 -18.6658 -15.9082 -15.9082 -15.8974 -15.8974 -14.8443 -14.8443 -14.8112 -14.8112 -14.7599 -14.7599 -14.7006 -14.7006 -12.8589 -12.8589 -12.8252 -12.8252 -12.7403 -12.7403 -12.7376 -12.7376 -5.3340 -5.3340 -5.2977 -5.2977 -3.5576 -3.5576 -3.4073 -3.4073 -3.3063 -3.3063 -3.2767 -3.2767 -1.8555 -1.8555 -1.6628 -1.6628 -0.7138 -0.7138 -0.5546 -0.5546 -0.2565 -0.2565 -0.2342 -0.2342 0.1539 0.1539 0.3507 0.3507 1.3256 1.3256 1.3566 1.3566 1.7788 1.7788 1.8188 1.8188 1.9155 1.9155 2.0023 2.0023 2.0979 2.0979 2.2005 2.2005 2.2783 2.2783 2.3833 2.3833 2.8352 2.8352 2.8946 2.8946 3.0803 3.0803 3.2886 3.2886 3.2946 3.2946 3.6965 3.6965 3.7489 3.7489 3.7824 3.7824 3.8914 3.8914 4.0779 4.0779 4.1885 4.1885 4.3576 4.3576 4.4053 4.4053 4.5667 4.5667 4.5843 4.5843 4.6152 4.6152 4.6590 4.6590 4.7778 4.7778 5.1602 5.1602 5.2144 5.2144 5.8613 5.8613 5.9109 5.9109 11.6160 11.6160 11.9410 11.9410 12.4466 12.4466 12.6928 12.6928 13.2573 13.2573 13.4059 13.4059 13.5521 13.5521 14.0974 14.0974 14.3102 14.3102 14.6011 14.6011 14.6577 14.6577 14.7746 14.7746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.4124-0.1641 ( 8097 PWs) bands (ev): -18.6784 -18.6784 -18.6700 -18.6700 -15.9054 -15.9054 -15.9000 -15.9000 -14.8407 -14.8407 -14.8267 -14.8267 -14.7378 -14.7378 -14.7107 -14.7107 -12.8504 -12.8504 -12.8336 -12.8336 -12.7398 -12.7398 -12.7384 -12.7384 -5.3251 -5.3251 -5.3069 -5.3069 -3.5238 -3.5238 -3.4487 -3.4487 -3.3001 -3.3001 -3.2851 -3.2851 -1.7968 -1.7968 -1.6998 -1.6998 -0.6872 -0.6872 -0.6063 -0.6063 -0.2599 -0.2599 -0.2493 -0.2493 0.1984 0.1984 0.2929 0.2929 1.3989 1.3989 1.4099 1.4099 1.7887 1.7887 1.8217 1.8217 1.9085 1.9085 1.9918 1.9918 2.1061 2.1061 2.2050 2.2050 2.2776 2.2776 2.3823 2.3823 2.8431 2.8431 2.8929 2.8929 3.0315 3.0315 3.1407 3.1407 3.3683 3.3683 3.5291 3.5291 3.7696 3.7696 3.8329 3.8329 3.9894 3.9894 4.1375 4.1375 4.1984 4.1984 4.2547 4.2547 4.4523 4.4523 4.5456 4.5456 4.6096 4.6096 4.6210 4.6210 4.6476 4.6476 4.7133 4.7133 5.2026 5.2026 5.2271 5.2271 5.8851 5.8851 5.9119 5.9119 11.6679 11.6679 11.8211 11.8211 12.5840 12.5840 12.7293 12.7293 13.3171 13.3171 13.4099 13.4099 13.6812 13.6812 14.1102 14.1102 14.2675 14.2675 14.3655 14.3655 14.4761 14.4761 14.7188 14.7188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5791 ev ! total energy = -837.61365780 Ry Harris-Foulkes estimate = -837.61365780 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.07400736 Ry hartree contribution = 263.82556339 Ry xc contribution = -228.30156303 Ry ewald contribution = -527.06365081 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaZnCO3F2.save init_run : 3.44s CPU 3.61s WALL ( 1 calls) electrons : 125.35s CPU 126.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 3.01s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 110.36s CPU 111.50s WALL ( 11 calls) sum_band : 13.77s CPU 13.94s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.16s CPU 1.18s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 414 calls) cegterg : 108.71s CPU 109.69s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.33s WALL ( 198 calls) addusdens : 0.69s CPU 0.70s WALL ( 11 calls) Called by *egterg: h_psi : 63.65s CPU 64.58s WALL ( 967 calls) s_psi : 4.82s CPU 4.82s WALL ( 967 calls) g_psi : 0.09s CPU 0.07s WALL ( 751 calls) cdiaghg : 32.80s CPU 32.93s WALL ( 949 calls) cegterg:over : 4.38s CPU 4.40s WALL ( 751 calls) cegterg:upda : 2.70s CPU 2.65s WALL ( 751 calls) cegterg:last : 1.05s CPU 1.00s WALL ( 198 calls) cdiaghg:chol : 1.62s CPU 1.64s WALL ( 949 calls) cdiaghg:inve : 1.31s CPU 1.26s WALL ( 949 calls) cdiaghg:para : 2.40s CPU 2.50s WALL ( 1898 calls) Called by h_psi: h_psi:vloc : 54.15s CPU 55.05s WALL ( 967 calls) h_psi:vnl : 9.38s CPU 9.44s WALL ( 967 calls) add_vuspsi : 4.70s CPU 4.76s WALL ( 967 calls) General routines calbec : 6.32s CPU 6.33s WALL ( 1165 calls) fft : 0.18s CPU 0.18s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 61.33s CPU 62.46s WALL ( 366852 calls) interpolate : 0.08s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 36.92s CPU 37.85s WALL ( 367300 calls) PWSCF : 2m16.37s CPU 2m20.79s WALL This run was terminated on: 5:53:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=