Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:34:55 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 53 32 8 3600 1722 246 Max 55 33 9 3607 1747 261 Sum 1915 1159 313 129731 62401 9175 bravais-lattice index = 14 lattice parameter (alat) = 9.2256 a.u. unit-cell volume = 1309.0557 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 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)= 9.225642 celldm(2)= 1.000000 celldm(3)= 1.925031 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.925031 ) 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 0.519472 ) 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 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. # 3 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. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 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 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) B 3.00 10.81100 B( 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 ) ( 0.9625154 ) 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 ) ( 0.9625154 ) 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 ) ( 0.9625154 ) 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 ) ( 0.9625154 ) 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 ) ( 0.9625154 ) 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 ) ( 0.9625154 ) 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 0.1731574), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1731574), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1731574), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1731574), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1731574), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 12) = ( 0.1428571 0.4123930 0.1731574), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1731574), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1731574), wk = 0.0816327 k( 17) = ( -0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 18) = ( -0.1428571 0.4123930 -0.1731574), 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: 129731 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 62401 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 444, 116) NL pseudopotentials 1.04 Mb ( 222, 306) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3607) G-vector shells 0.01 Mb ( 1742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 444, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.96082, renormalised to 96.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 73.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 16.7 secs total energy = -538.51897825 Ry Harris-Foulkes estimate = -540.47952310 Ry estimated scf accuracy < 2.79120520 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 4.9 total cpu time spent up to now is 28.9 secs total energy = -539.24338923 Ry Harris-Foulkes estimate = -540.53247850 Ry estimated scf accuracy < 2.63952438 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 3.2 total cpu time spent up to now is 36.0 secs total energy = -539.55540638 Ry Harris-Foulkes estimate = -539.61492757 Ry estimated scf accuracy < 0.12058028 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 5.3 negative rho (up, down): 1.503E-05 0.000E+00 total cpu time spent up to now is 50.4 secs total energy = -539.81377422 Ry Harris-Foulkes estimate = -539.85993346 Ry estimated scf accuracy < 0.24836341 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.6 negative rho (up, down): 8.598E-05 0.000E+00 total cpu time spent up to now is 56.5 secs total energy = -539.78189787 Ry Harris-Foulkes estimate = -539.82040875 Ry estimated scf accuracy < 0.14666929 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 3.0 negative rho (up, down): 2.757E-04 0.000E+00 total cpu time spent up to now is 63.9 secs total energy = -539.79026763 Ry Harris-Foulkes estimate = -539.79535615 Ry estimated scf accuracy < 0.02493160 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.6 negative rho (up, down): 4.125E-04 0.000E+00 total cpu time spent up to now is 71.1 secs total energy = -539.78899882 Ry Harris-Foulkes estimate = -539.79204367 Ry estimated scf accuracy < 0.01086667 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 5.7 negative rho (up, down): 4.854E-04 0.000E+00 total cpu time spent up to now is 80.2 secs total energy = -539.79037106 Ry Harris-Foulkes estimate = -539.79070906 Ry estimated scf accuracy < 0.00104382 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 5.7 negative rho (up, down): 4.786E-04 0.000E+00 total cpu time spent up to now is 89.7 secs total energy = -539.79051435 Ry Harris-Foulkes estimate = -539.79053883 Ry estimated scf accuracy < 0.00014562 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 3.2 negative rho (up, down): 4.922E-04 0.000E+00 total cpu time spent up to now is 97.6 secs total energy = -539.79054333 Ry Harris-Foulkes estimate = -539.79055286 Ry estimated scf accuracy < 0.00002647 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 3.0 negative rho (up, down): 4.970E-04 0.000E+00 total cpu time spent up to now is 105.1 secs total energy = -539.79054571 Ry Harris-Foulkes estimate = -539.79054698 Ry estimated scf accuracy < 0.00000308 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 3.6 negative rho (up, down): 4.970E-04 0.000E+00 total cpu time spent up to now is 114.1 secs total energy = -539.79054740 Ry Harris-Foulkes estimate = -539.79054744 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.2 negative rho (up, down): 4.968E-04 0.000E+00 total cpu time spent up to now is 122.2 secs total energy = -539.79054741 Ry Harris-Foulkes estimate = -539.79054743 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.1 negative rho (up, down): 4.967E-04 0.000E+00 total cpu time spent up to now is 130.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7821 PWs) bands (ev): -18.8122 -18.8122 -18.7846 -18.7846 -15.7690 -15.7690 -15.6819 -15.6819 -15.6667 -15.6667 -15.5821 -15.5821 -12.8761 -12.8761 -12.7620 -12.7620 -11.1965 -11.1965 -11.1932 -11.1932 -11.1881 -11.1881 -11.1873 -11.1873 -5.3797 -5.3797 -5.3792 -5.3792 -3.4405 -3.4405 -3.4319 -3.4319 -3.4240 -3.4240 -3.4191 -3.4191 -0.7777 -0.7777 -0.3237 -0.3237 0.4646 0.4646 0.4682 0.4682 0.7244 0.7244 0.7693 0.7693 1.2725 1.2725 1.9850 1.9850 2.0271 2.0271 2.1407 2.1407 2.1682 2.1682 2.2946 2.2946 2.3805 2.3805 2.7435 2.7435 2.7675 2.7675 3.2876 3.2876 3.3822 3.3822 3.6154 3.6154 3.6943 3.6943 3.8700 3.8700 4.5992 4.5992 4.7384 4.7384 4.7610 4.7610 4.8447 4.8447 4.8840 4.8840 5.0175 5.0175 5.0299 5.0299 5.0368 5.0368 5.2188 5.2188 5.2541 5.2541 11.8018 11.8018 13.1446 13.1446 13.6029 13.6029 13.6387 13.6387 13.6938 13.6938 13.7065 13.7065 13.7722 13.7722 13.9160 13.9160 14.1040 14.1040 14.5823 14.5823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 7840 PWs) bands (ev): -18.8054 -18.8054 -18.7916 -18.7916 -15.7564 -15.7564 -15.7220 -15.7220 -15.6273 -15.6273 -15.5941 -15.5941 -12.8478 -12.8478 -12.7907 -12.7907 -11.1944 -11.1944 -11.1917 -11.1917 -11.1902 -11.1902 -11.1887 -11.1887 -5.3792 -5.3792 -5.3790 -5.3790 -3.4378 -3.4378 -3.4335 -3.4335 -3.4230 -3.4230 -3.4206 -3.4206 -0.6691 -0.6691 -0.4429 -0.4429 0.5270 0.5270 0.5332 0.5332 0.6543 0.6543 0.6839 0.6839 1.3089 1.3089 1.5481 1.5481 2.1886 2.1886 2.2540 2.2540 2.3010 2.3010 2.3050 2.3050 2.5581 2.5581 2.5876 2.5876 2.9102 2.9102 3.4097 3.4097 3.4911 3.4911 3.5229 3.5229 3.6033 3.6033 3.6351 3.6351 4.7004 4.7004 4.7605 4.7605 4.7866 4.7866 4.8110 4.8110 4.8433 4.8433 4.9062 4.9062 5.0923 5.0923 5.1107 5.1107 5.1827 5.1827 5.2140 5.2140 12.1865 12.1865 13.0091 13.0091 13.4966 13.4966 13.5277 13.5277 13.6629 13.6629 13.6716 13.6716 13.6912 13.6912 13.6982 13.6982 14.2159 14.2159 14.6009 14.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7828 PWs) bands (ev): -18.7993 -18.7993 -18.7732 -18.7732 -15.7807 -15.7807 -15.6937 -15.6937 -15.6737 -15.6737 -15.5910 -15.5910 -12.8415 -12.8415 -12.7366 -12.7366 -11.2328 -11.2328 -11.2308 -11.2308 -11.2085 -11.2085 -11.2015 -11.2015 -5.3807 -5.3807 -5.3729 -5.3729 -3.4468 -3.4468 -3.4390 -3.4390 -3.4199 -3.4199 -3.4020 -3.4020 -0.7164 -0.7164 -0.3516 -0.3516 0.4769 0.4769 0.6273 0.6273 0.6584 0.6584 0.8511 0.8511 1.2400 1.2400 2.0102 2.0102 2.0578 2.0578 2.2252 2.2252 2.2516 2.2516 2.3034 2.3034 2.4123 2.4123 2.8101 2.8101 2.8697 2.8697 3.2748 3.2748 3.4438 3.4438 3.4520 3.4520 3.6019 3.6019 3.8037 3.8037 4.4850 4.4850 4.5863 4.5863 4.6831 4.6831 4.7187 4.7187 4.9661 4.9661 5.0220 5.0220 5.0521 5.0521 5.0952 5.0952 5.1914 5.1914 5.2297 5.2297 12.1511 12.1511 13.1831 13.1831 13.3096 13.3096 13.3946 13.3946 13.6631 13.6631 13.7131 13.7131 13.8557 13.8557 14.1599 14.1599 14.2717 14.2717 14.5792 14.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 7830 PWs) bands (ev): -18.7928 -18.7928 -18.7798 -18.7798 -15.7677 -15.7677 -15.7325 -15.7325 -15.6360 -15.6360 -15.6030 -15.6030 -12.8153 -12.8153 -12.7629 -12.7629 -11.2323 -11.2323 -11.2309 -11.2309 -11.2071 -11.2071 -11.2035 -11.2035 -5.3784 -5.3784 -5.3745 -5.3745 -3.4482 -3.4482 -3.4401 -3.4401 -3.4144 -3.4144 -3.4035 -3.4035 -0.6262 -0.6262 -0.4440 -0.4440 0.5040 0.5040 0.5758 0.5758 0.6865 0.6865 0.7877 0.7877 1.3347 1.3347 1.6037 1.6037 2.1473 2.1473 2.2690 2.2690 2.3699 2.3699 2.5022 2.5022 2.6327 2.6327 2.6877 2.6877 2.8220 2.8220 3.3066 3.3066 3.3873 3.3873 3.5140 3.5140 3.5420 3.5420 3.6734 3.6734 4.5229 4.5229 4.5851 4.5851 4.6907 4.6907 4.7099 4.7099 4.9371 4.9371 4.9889 4.9889 5.0823 5.0823 5.1253 5.1253 5.1779 5.1779 5.2181 5.2181 12.4697 12.4697 13.0933 13.0933 13.2913 13.2913 13.3808 13.3808 13.6311 13.6311 13.6471 13.6471 13.8670 13.8670 14.0117 14.0117 14.3614 14.3614 14.4345 14.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7818 PWs) bands (ev): -18.7698 -18.7698 -18.7472 -18.7472 -15.8045 -15.8045 -15.7178 -15.7178 -15.6926 -15.6926 -15.6139 -15.6139 -12.7532 -12.7532 -12.6774 -12.6774 -11.3405 -11.3405 -11.3160 -11.3160 -11.2450 -11.2450 -11.2273 -11.2273 -5.3828 -5.3828 -5.3596 -5.3596 -3.4839 -3.4839 -3.4544 -3.4544 -3.3932 -3.3932 -3.3517 -3.3517 -0.5658 -0.5658 -0.3475 -0.3475 0.4760 0.4760 0.5206 0.5206 1.0209 1.0209 1.0816 1.0816 1.1887 1.1887 1.9052 1.9052 2.1843 2.1843 2.1993 2.1993 2.4724 2.4724 2.5217 2.5217 2.5725 2.5725 2.9243 2.9243 2.9746 2.9746 3.1524 3.1524 3.1815 3.1815 3.4037 3.4037 3.5183 3.5183 3.7081 3.7081 4.0341 4.0341 4.2754 4.2754 4.5585 4.5585 4.5701 4.5701 4.9557 4.9557 4.9916 4.9916 5.1976 5.1976 5.2204 5.2204 5.2519 5.2519 5.2815 5.2815 12.7387 12.7387 12.8449 12.8449 13.1021 13.1021 13.5031 13.5031 13.6259 13.6259 13.8376 13.8376 13.8995 13.8995 14.1572 14.1572 14.4724 14.4724 14.5379 14.5379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 7834 PWs) bands (ev): -18.7642 -18.7642 -18.7529 -18.7529 -15.7908 -15.7908 -15.7548 -15.7548 -15.6577 -15.6577 -15.6256 -15.6256 -12.7340 -12.7340 -12.6961 -12.6961 -11.3343 -11.3343 -11.3220 -11.3220 -11.2412 -11.2412 -11.2322 -11.2322 -5.3767 -5.3767 -5.3651 -5.3651 -3.4760 -3.4760 -3.4572 -3.4572 -3.3862 -3.3862 -3.3627 -3.3627 -0.5156 -0.5156 -0.4079 -0.4079 0.4666 0.4666 0.4800 0.4800 1.0235 1.0235 1.0549 1.0549 1.3768 1.3768 1.7549 1.7549 2.0440 2.0440 2.3083 2.3083 2.5606 2.5606 2.6021 2.6021 2.7041 2.7041 2.7952 2.7952 2.9453 2.9453 3.0914 3.0914 3.2403 3.2403 3.3340 3.3340 3.5579 3.5579 3.6344 3.6344 4.1115 4.1115 4.2364 4.2364 4.5494 4.5494 4.5547 4.5547 4.9966 4.9966 5.0320 5.0320 5.1125 5.1125 5.1610 5.1610 5.2867 5.2867 5.3265 5.3265 12.8870 12.8870 12.9717 12.9717 13.0932 13.0932 13.2538 13.2538 13.7034 13.7034 13.7858 13.7858 14.0880 14.0880 14.2228 14.2229 14.3812 14.3812 14.5603 14.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7784 PWs) bands (ev): -18.7456 -18.7456 -18.7259 -18.7259 -15.8213 -15.8213 -15.7350 -15.7350 -15.7110 -15.7110 -15.6349 -15.6349 -12.6620 -12.6620 -12.6337 -12.6337 -11.4415 -11.4415 -11.3865 -11.3865 -11.2743 -11.2743 -11.2472 -11.2472 -5.3842 -5.3842 -5.3495 -5.3495 -3.5113 -3.5113 -3.4636 -3.4636 -3.3713 -3.3713 -3.3113 -3.3113 -0.4172 -0.4172 -0.3371 -0.3371 0.4414 0.4414 0.6037 0.6037 1.1275 1.1275 1.2458 1.2458 1.3283 1.3283 1.8380 1.8380 2.2897 2.2897 2.3373 2.3373 2.4615 2.4615 2.5523 2.5523 2.7493 2.7493 2.7600 2.7600 2.9796 2.9796 3.0259 3.0259 3.1082 3.1082 3.2653 3.2653 3.6111 3.6111 3.6280 3.6280 3.8451 3.8451 4.0405 4.0405 4.4431 4.4431 4.4640 4.4640 4.8603 4.8603 5.0046 5.0046 5.1845 5.1845 5.3169 5.3169 5.3626 5.3626 5.4905 5.4905 12.4209 12.4209 12.7558 12.7558 13.0784 13.0784 13.5304 13.5304 13.9489 13.9489 14.0376 14.0376 14.1171 14.1171 14.3500 14.3500 14.4443 14.4443 14.5450 14.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 7812 PWs) bands (ev): -18.7407 -18.7407 -18.7308 -18.7308 -15.8074 -15.8074 -15.7714 -15.7714 -15.6773 -15.6773 -15.6463 -15.6463 -12.6545 -12.6545 -12.6403 -12.6403 -11.4277 -11.4277 -11.4001 -11.4001 -11.2682 -11.2682 -11.2547 -11.2547 -5.3753 -5.3753 -5.3580 -5.3580 -3.4955 -3.4955 -3.4695 -3.4695 -3.3629 -3.3629 -3.3310 -3.3310 -0.4118 -0.4118 -0.3719 -0.3719 0.4671 0.4671 0.5417 0.5417 1.2634 1.2634 1.3018 1.3018 1.3822 1.3822 1.8820 1.8820 1.9871 1.9871 2.2649 2.2649 2.4954 2.4954 2.5664 2.5664 2.7738 2.7738 2.8667 2.8667 2.9429 2.9429 3.0510 3.0510 3.1435 3.1435 3.2145 3.2145 3.5950 3.5950 3.6032 3.6032 3.8976 3.8976 3.9999 3.9999 4.4364 4.4364 4.4386 4.4386 4.9640 4.9640 5.0676 5.0676 5.1400 5.1400 5.2177 5.2177 5.4106 5.4106 5.4728 5.4728 12.5890 12.5890 12.9131 12.9131 12.9428 12.9428 13.4068 13.4068 13.7483 13.7483 13.9922 13.9922 14.0258 14.0258 14.3408 14.3408 14.4571 14.4571 14.6792 14.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7845 PWs) bands (ev): -18.7780 -18.7780 -18.7545 -18.7545 -15.7970 -15.7970 -15.7103 -15.7103 -15.6882 -15.6882 -15.6083 -15.6083 -12.7799 -12.7799 -12.6941 -12.6941 -11.3026 -11.3026 -11.2870 -11.2870 -11.2353 -11.2353 -11.2310 -11.2310 -5.3816 -5.3816 -5.3635 -5.3635 -3.4669 -3.4669 -3.4473 -3.4473 -3.4081 -3.4081 -3.3690 -3.3690 -0.6035 -0.6035 -0.3403 -0.3403 0.4451 0.4451 0.5285 0.5285 0.9301 0.9301 1.0222 1.0222 1.2160 1.2160 1.9355 1.9355 2.1471 2.1471 2.1649 2.1649 2.3816 2.3816 2.5135 2.5135 2.5398 2.5398 2.8499 2.8499 3.0166 3.0166 3.1907 3.1907 3.2160 3.2160 3.4808 3.4808 3.5135 3.5135 3.7365 3.7365 4.1615 4.1615 4.3632 4.3632 4.5785 4.5785 4.6065 4.6065 4.9207 4.9207 5.0926 5.0926 5.1501 5.1501 5.1673 5.1673 5.2159 5.2159 5.2515 5.2515 12.7016 12.7016 12.9395 12.9395 13.1463 13.1463 13.3564 13.3564 13.5103 13.5103 13.8745 13.8745 13.9364 13.9364 14.0709 14.0709 14.4669 14.4669 14.5644 14.5644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 7817 PWs) bands (ev): -18.7722 -18.7722 -18.7604 -18.7604 -15.7835 -15.7835 -15.7480 -15.7480 -15.6523 -15.6523 -15.6201 -15.6201 -12.7582 -12.7582 -12.7153 -12.7153 -11.2983 -11.2983 -11.2904 -11.2904 -11.2350 -11.2350 -11.2328 -11.2328 -5.3768 -5.3768 -5.3676 -5.3676 -3.4641 -3.4641 -3.4478 -3.4478 -3.4001 -3.4001 -3.3778 -3.3778 -0.5395 -0.5395 -0.4092 -0.4092 0.4406 0.4406 0.4801 0.4801 0.9409 0.9409 0.9875 0.9875 1.3764 1.3764 1.7148 1.7148 2.0667 2.0667 2.3080 2.3080 2.4825 2.4825 2.6152 2.6152 2.6980 2.6980 2.7181 2.7181 2.9529 2.9529 3.0892 3.0892 3.3099 3.3099 3.4172 3.4172 3.5466 3.5466 3.6566 3.6566 4.2238 4.2238 4.3240 4.3240 4.5851 4.5851 4.5974 4.5974 4.9825 4.9825 5.0370 5.0370 5.0697 5.0697 5.1585 5.1585 5.2582 5.2582 5.2908 5.2908 12.8680 12.8680 13.0441 13.0441 13.1015 13.1015 13.2766 13.2766 13.5796 13.5796 13.7905 13.7905 14.0269 14.0269 14.1602 14.1603 14.4108 14.4109 14.6132 14.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7819 PWs) bands (ev): -18.7511 -18.7511 -18.7307 -18.7307 -15.8106 -15.8106 -15.7251 -15.7251 -15.7138 -15.7138 -15.6364 -15.6364 -12.6889 -12.6889 -12.6406 -12.6406 -11.3955 -11.3955 -11.3590 -11.3590 -11.2792 -11.2792 -11.2636 -11.2636 -5.3817 -5.3817 -5.3521 -5.3521 -3.4878 -3.4878 -3.4557 -3.4557 -3.3856 -3.3856 -3.3364 -3.3364 -0.4213 -0.4213 -0.2609 -0.2609 0.3779 0.3779 0.4772 0.4772 1.2031 1.2031 1.2147 1.2147 1.2643 1.2643 1.7680 1.7680 2.2481 2.2481 2.3219 2.3219 2.4980 2.4980 2.5276 2.5276 2.6829 2.6829 2.7132 2.7132 3.0620 3.0620 3.1281 3.1281 3.1660 3.1660 3.2831 3.2831 3.5331 3.5331 3.6831 3.6831 3.9420 3.9420 4.0794 4.0794 4.4473 4.4473 4.4817 4.4817 4.9003 4.9003 5.0750 5.0750 5.1177 5.1177 5.2901 5.2901 5.3514 5.3514 5.4293 5.4293 12.6242 12.6242 12.8834 12.8834 13.2027 13.2027 13.2925 13.2925 13.5083 13.5083 13.8686 13.8686 14.1534 14.1534 14.2191 14.2191 14.4652 14.4652 14.6853 14.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 7821 PWs) bands (ev): -18.7460 -18.7460 -18.7358 -18.7358 -15.7976 -15.7976 -15.7636 -15.7636 -15.6773 -15.6773 -15.6474 -15.6474 -12.6765 -12.6765 -12.6523 -12.6523 -11.3852 -11.3852 -11.3668 -11.3668 -11.2769 -11.2769 -11.2693 -11.2693 -5.3745 -5.3745 -5.3589 -5.3589 -3.4778 -3.4778 -3.4550 -3.4550 -3.3803 -3.3803 -3.3533 -3.3533 -0.3901 -0.3901 -0.3114 -0.3114 0.3816 0.3816 0.4302 0.4302 1.2140 1.2140 1.2438 1.2438 1.4342 1.4342 1.8782 1.8782 1.9418 1.9418 2.2770 2.2770 2.4637 2.4637 2.5440 2.5440 2.7330 2.7330 2.7947 2.7947 3.0606 3.0606 3.0822 3.0822 3.2400 3.2400 3.2642 3.2642 3.5429 3.5429 3.6155 3.6155 3.9810 3.9810 4.0451 4.0451 4.4543 4.4543 4.4715 4.4715 4.9854 4.9854 5.0569 5.0569 5.1070 5.1070 5.1980 5.1980 5.4039 5.4039 5.4341 5.4341 12.7293 12.7293 12.9936 12.9936 13.0287 13.0287 13.1907 13.1907 13.7141 13.7141 13.9352 13.9352 14.0412 14.0412 14.3462 14.3462 14.3836 14.3836 14.6051 14.6051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7814 PWs) bands (ev): -18.7389 -18.7389 -18.7200 -18.7200 -15.8136 -15.8136 -15.7288 -15.7288 -15.7286 -15.7286 -15.6519 -15.6519 -12.6328 -12.6328 -12.6256 -12.6256 -11.4450 -11.4450 -11.3880 -11.3880 -11.3026 -11.3026 -11.2759 -11.2759 -5.3813 -5.3813 -5.3472 -5.3472 -3.4995 -3.4995 -3.4504 -3.4504 -3.3803 -3.3803 -3.3230 -3.3230 -0.3065 -0.3065 -0.2243 -0.2243 0.3324 0.3324 0.5171 0.5171 1.1995 1.1995 1.2553 1.2553 1.4007 1.4007 1.7499 1.7499 2.3001 2.3001 2.3757 2.3757 2.4403 2.4403 2.5174 2.5174 2.6107 2.6107 2.7344 2.7344 2.9889 2.9889 3.0707 3.0707 3.1729 3.1729 3.2637 3.2637 3.6163 3.6163 3.6636 3.6636 3.9131 3.9131 4.0058 4.0058 4.3687 4.3687 4.4060 4.4060 4.8910 4.8910 5.0115 5.0115 5.1569 5.1569 5.3065 5.3065 5.4357 5.4357 5.5357 5.5357 12.5006 12.5006 12.7697 12.7697 13.0574 13.0574 13.3788 13.3788 13.5433 13.5433 13.9462 13.9462 14.2737 14.2737 14.3637 14.3637 14.4489 14.4489 14.8137 14.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 7813 PWs) bands (ev): -18.7342 -18.7342 -18.7248 -18.7248 -15.8012 -15.8012 -15.7692 -15.7692 -15.6903 -15.6903 -15.6623 -15.6623 -12.6306 -12.6306 -12.6270 -12.6270 -11.4297 -11.4297 -11.4009 -11.4009 -11.2974 -11.2974 -11.2843 -11.2843 -5.3731 -5.3731 -5.3551 -5.3551 -3.4833 -3.4833 -3.4554 -3.4554 -3.3740 -3.3740 -3.3428 -3.3428 -0.3018 -0.3018 -0.2606 -0.2606 0.3667 0.3667 0.4539 0.4539 1.2933 1.2933 1.3659 1.3659 1.4474 1.4474 1.9111 1.9111 1.9668 1.9668 2.2339 2.2339 2.3693 2.3693 2.4311 2.4311 2.7467 2.7467 2.8324 2.8324 3.0531 3.0531 3.1053 3.1053 3.1731 3.1731 3.2340 3.2340 3.6014 3.6014 3.6299 3.6299 3.9323 3.9323 3.9758 3.9758 4.3741 4.3741 4.3910 4.3910 4.9665 4.9665 5.0817 5.0817 5.1111 5.1111 5.2326 5.2326 5.4693 5.4693 5.5184 5.5184 12.6081 12.6081 12.8774 12.8774 12.9272 12.9272 13.2546 13.2546 13.7053 13.7053 13.9420 13.9420 14.1752 14.1752 14.3720 14.3720 14.4390 14.4390 14.6600 14.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7772 PWs) bands (ev): -18.7360 -18.7360 -18.7174 -18.7174 -15.7956 -15.7956 -15.7509 -15.7509 -15.7131 -15.7131 -15.6725 -15.6725 -12.6295 -12.6295 -12.6142 -12.6142 -11.4164 -11.4164 -11.3693 -11.3693 -11.3421 -11.3421 -11.3098 -11.3098 -5.3777 -5.3777 -5.3464 -5.3464 -3.4782 -3.4782 -3.4280 -3.4280 -3.3949 -3.3949 -3.3524 -3.3524 -0.1780 -0.1780 -0.0279 -0.0279 0.1905 0.1905 0.3147 0.3147 1.2344 1.2344 1.3496 1.3496 1.4204 1.4204 1.5963 1.5963 2.2060 2.2060 2.3735 2.3735 2.5170 2.5170 2.5362 2.5362 2.5785 2.5785 2.6805 2.6805 2.8992 2.8992 3.1842 3.1842 3.2443 3.2443 3.2763 3.2763 3.6005 3.6005 3.6996 3.6996 3.9942 3.9942 4.0392 4.0392 4.3136 4.3136 4.3300 4.3300 4.9504 4.9504 5.0386 5.0386 5.0912 5.0912 5.2920 5.2920 5.5037 5.5037 5.5290 5.5290 12.7507 12.7507 12.8680 12.8680 12.9705 12.9705 13.1490 13.1490 13.4214 13.4214 13.6141 13.6141 14.1954 14.1954 14.3965 14.3965 14.4676 14.4676 14.8344 14.8344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 7793 PWs) bands (ev): -18.7314 -18.7314 -18.7221 -18.7221 -15.7870 -15.7870 -15.7661 -15.7661 -15.6990 -15.6990 -15.6802 -15.6802 -12.6255 -12.6255 -12.6178 -12.6178 -11.4003 -11.4003 -11.3760 -11.3760 -11.3387 -11.3387 -11.3232 -11.3232 -5.3709 -5.3709 -5.3532 -5.3532 -3.4615 -3.4615 -3.4267 -3.4267 -3.3973 -3.3973 -3.3707 -3.3707 -0.1539 -0.1539 -0.0809 -0.0809 0.2105 0.2105 0.2690 0.2690 1.2831 1.2831 1.3741 1.3741 1.5764 1.5764 1.7936 1.7936 2.0440 2.0440 2.1996 2.1996 2.2642 2.2642 2.3271 2.3271 2.7875 2.7875 2.8427 2.8427 3.0083 3.0083 3.1431 3.1431 3.2426 3.2426 3.2680 3.2680 3.6220 3.6220 3.6738 3.6738 3.9816 3.9816 4.0070 4.0070 4.3269 4.3269 4.3355 4.3355 4.9867 4.9867 5.0513 5.0513 5.1076 5.1076 5.2356 5.2356 5.5175 5.5175 5.5309 5.5309 12.7380 12.7380 12.8538 12.8538 12.9510 12.9510 13.0500 13.0500 13.7195 13.7195 13.7923 13.7923 14.2890 14.2890 14.3589 14.3589 14.4487 14.4487 14.5545 14.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7819 PWs) bands (ev): -18.7511 -18.7511 -18.7307 -18.7307 -15.8106 -15.8106 -15.7251 -15.7251 -15.7138 -15.7138 -15.6364 -15.6364 -12.6888 -12.6888 -12.6407 -12.6407 -11.3978 -11.3978 -11.3545 -11.3545 -11.2841 -11.2841 -11.2609 -11.2609 -5.3814 -5.3814 -5.3523 -5.3523 -3.4918 -3.4918 -3.4436 -3.4436 -3.3966 -3.3966 -3.3342 -3.3342 -0.4205 -0.4205 -0.2588 -0.2588 0.3938 0.3938 0.4537 0.4537 1.2057 1.2057 1.2167 1.2167 1.2706 1.2706 1.7683 1.7683 2.2553 2.2553 2.2837 2.2837 2.4846 2.4846 2.5410 2.5410 2.7175 2.7175 2.7641 2.7641 3.0300 3.0300 3.0569 3.0569 3.1904 3.1904 3.2453 3.2453 3.5608 3.5608 3.7054 3.7054 3.9273 3.9273 4.1466 4.1466 4.4288 4.4288 4.4669 4.4669 4.8722 4.8722 5.0285 5.0285 5.2053 5.2053 5.2646 5.2646 5.3737 5.3737 5.4060 5.4060 12.6503 12.6503 12.8667 12.8667 13.1160 13.1160 13.4432 13.4432 13.5423 13.5423 13.6742 13.6743 14.2025 14.2025 14.2635 14.2635 14.4752 14.4752 14.6796 14.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124-0.1732 ( 7821 PWs) bands (ev): -18.7460 -18.7460 -18.7358 -18.7358 -15.7976 -15.7976 -15.7636 -15.7636 -15.6774 -15.6774 -15.6474 -15.6474 -12.6764 -12.6764 -12.6523 -12.6523 -11.3866 -11.3866 -11.3648 -11.3648 -11.2792 -11.2792 -11.2677 -11.2677 -5.3742 -5.3742 -5.3591 -5.3591 -3.4781 -3.4781 -3.4523 -3.4523 -3.3845 -3.3845 -3.3519 -3.3519 -0.3895 -0.3895 -0.3101 -0.3101 0.3918 0.3918 0.4156 0.4156 1.2192 1.2192 1.2496 1.2496 1.4309 1.4309 1.8716 1.8716 1.9420 1.9420 2.2744 2.2744 2.4741 2.4741 2.5747 2.5747 2.6869 2.6869 2.8398 2.8398 2.9937 2.9937 3.0701 3.0701 3.2186 3.2186 3.2598 3.2598 3.5861 3.5861 3.6622 3.6622 3.9687 3.9687 4.0771 4.0771 4.4336 4.4336 4.4504 4.4504 4.9659 4.9659 5.0640 5.0640 5.1271 5.1271 5.1886 5.1886 5.4078 5.4078 5.4328 5.4328 12.7631 12.7631 12.9442 12.9442 13.0245 13.0245 13.2021 13.2021 13.7547 13.7547 13.9009 13.9009 14.1091 14.1091 14.3228 14.3228 14.4137 14.4137 14.4937 14.4937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4363 ev ! total energy = -539.79054742 Ry Harris-Foulkes estimate = -539.79054742 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -153.75171616 Ry hartree contribution = 138.25160698 Ry xc contribution = -136.36109639 Ry ewald contribution = -387.92934185 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file BaAlBO3F2.save init_run : 2.91s CPU 3.02s WALL ( 1 calls) electrons : 121.39s CPU 124.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.33s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 104.80s CPU 105.86s WALL ( 14 calls) sum_band : 14.42s CPU 15.29s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.09s WALL ( 15 calls) newd : 2.04s CPU 2.93s WALL ( 15 calls) mix_rho : 0.08s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.34s WALL ( 522 calls) cegterg : 100.92s CPU 101.90s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.63s WALL ( 252 calls) addusdens : 1.26s CPU 2.00s WALL ( 14 calls) Called by *egterg: h_psi : 56.97s CPU 57.61s WALL ( 1259 calls) s_psi : 5.45s CPU 5.45s WALL ( 1259 calls) g_psi : 0.10s CPU 0.13s WALL ( 989 calls) cdiaghg : 27.36s CPU 27.66s WALL ( 1241 calls) cegterg:over : 4.37s CPU 4.36s WALL ( 989 calls) cegterg:upda : 4.07s CPU 3.95s WALL ( 989 calls) cegterg:last : 1.36s CPU 1.38s WALL ( 255 calls) cdiaghg:chol : 1.68s CPU 1.70s WALL ( 1241 calls) cdiaghg:inve : 1.27s CPU 1.29s WALL ( 1241 calls) cdiaghg:para : 2.24s CPU 2.31s WALL ( 2482 calls) Called by h_psi: h_psi:vloc : 44.93s CPU 45.56s WALL ( 1259 calls) h_psi:vnl : 11.85s CPU 11.85s WALL ( 1259 calls) add_vuspsi : 5.96s CPU 5.97s WALL ( 1259 calls) General routines calbec : 8.04s CPU 8.05s WALL ( 1511 calls) fft : 0.29s CPU 0.28s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 50.04s CPU 50.68s WALL ( 371044 calls) interpolate : 0.08s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 14.17s CPU 14.24s WALL ( 371609 calls) PWSCF : 2m 9.51s CPU 2m14.23s WALL This run was terminated on: 18:37:10 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=