Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:54:44 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 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 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 1852 886 128 Max 27 17 5 1869 909 141 Sum 1921 1177 337 134001 64557 9583 bravais-lattice index = 14 lattice parameter (alat) = 9.2729 a.u. unit-cell volume = 1353.7371 (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 = 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)= 9.272885 celldm(2)= 1.000000 celldm(3)= 1.960465 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 1.960465 ) 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 0.510083 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.9802323 ) 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 ) ( 0.9802323 ) 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 ) ( 0.9802323 ) 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 ) ( 0.9802323 ) 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 ) ( 0.9802323 ) 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 ) ( 0.9802323 ) 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 0.1700277), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1700277), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1700277), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1700277), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1700277), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 12) = ( 0.1428571 0.4123930 0.1700277), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1700277), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1700277), wk = 0.0816327 k( 17) = ( -0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 18) = ( -0.1428571 0.4123930 -0.1700277), 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: 134001 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 64557 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 250, 140) NL pseudopotentials 0.58 Mb ( 125, 306) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1869) G-vector shells 0.01 Mb ( 897) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 250, 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= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 115.95993, renormalised to 116.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 75.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 21.8 secs total energy = -869.99363846 Ry Harris-Foulkes estimate = -872.02963690 Ry estimated scf accuracy < 2.82459890 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 4.9 total cpu time spent up to now is 36.3 secs total energy = -870.67007330 Ry Harris-Foulkes estimate = -872.11737025 Ry estimated scf accuracy < 2.98071414 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 3.7 negative rho (up, down): 1.141E-04 0.000E+00 total cpu time spent up to now is 47.7 secs total energy = -871.28633499 Ry Harris-Foulkes estimate = -871.29032818 Ry estimated scf accuracy < 0.01891068 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 5.7 negative rho (up, down): 3.272E-04 0.000E+00 total cpu time spent up to now is 64.4 secs total energy = -871.29123946 Ry Harris-Foulkes estimate = -871.29504744 Ry estimated scf accuracy < 0.00770710 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-06, avg # of iterations = 3.1 negative rho (up, down): 4.842E-04 0.000E+00 total cpu time spent up to now is 74.4 secs total energy = -871.29304373 Ry Harris-Foulkes estimate = -871.29326331 Ry estimated scf accuracy < 0.00050684 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-07, avg # of iterations = 4.1 negative rho (up, down): 5.166E-04 0.000E+00 total cpu time spent up to now is 86.8 secs total energy = -871.29318735 Ry Harris-Foulkes estimate = -871.29320658 Ry estimated scf accuracy < 0.00004647 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 3.0 negative rho (up, down): 5.394E-04 0.000E+00 total cpu time spent up to now is 97.2 secs total energy = -871.29320057 Ry Harris-Foulkes estimate = -871.29320032 Ry estimated scf accuracy < 0.00000266 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 3.1 negative rho (up, down): 5.454E-04 0.000E+00 total cpu time spent up to now is 108.2 secs total energy = -871.29320144 Ry Harris-Foulkes estimate = -871.29320138 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.0 negative rho (up, down): 5.465E-04 0.000E+00 total cpu time spent up to now is 119.2 secs total energy = -871.29320148 Ry Harris-Foulkes estimate = -871.29320148 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 3.0 negative rho (up, down): 5.465E-04 0.000E+00 total cpu time spent up to now is 130.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8093 PWs) bands (ev): -18.5107 -18.5107 -18.4892 -18.4892 -15.1435 -15.1435 -15.0203 -15.0203 -15.0100 -15.0100 -14.8901 -14.8901 -12.7923 -12.7923 -12.6993 -12.6993 -11.1845 -11.1845 -11.1799 -11.1799 -11.1793 -11.1793 -11.1729 -11.1729 -6.5586 -6.5586 -6.5484 -6.5484 -6.4706 -6.4706 -6.4699 -6.4699 -6.1080 -6.1080 -6.0938 -6.0938 -6.0892 -6.0892 -6.0882 -6.0882 -6.0048 -6.0048 -6.0034 -6.0034 -5.0828 -5.0828 -5.0725 -5.0725 -3.1493 -3.1493 -3.1349 -3.1349 -3.0941 -3.0941 -3.0910 -3.0910 -0.8689 -0.8689 -0.4713 -0.4713 0.7517 0.7517 0.7624 0.7624 0.9450 0.9450 0.9954 0.9954 1.6700 1.6700 2.3765 2.3765 2.6320 2.6320 2.8205 2.8205 2.8626 2.8626 2.9098 2.9098 2.9347 2.9347 3.2217 3.2217 3.2465 3.2465 4.1176 4.1176 4.1732 4.1732 4.2127 4.2127 4.2472 4.2472 4.2880 4.2880 4.9575 4.9575 5.1976 5.1976 5.2163 5.2163 5.2376 5.2376 5.2487 5.2487 5.2559 5.2559 5.2847 5.2847 5.3190 5.3190 5.4138 5.4138 5.4472 5.4472 11.0258 11.0258 12.3870 12.3870 13.3443 13.3443 13.8998 13.8998 13.9123 13.9123 13.9792 13.9792 13.9915 13.9915 14.0308 14.0308 14.0332 14.0332 14.5343 14.5343 14.8871 14.8871 14.9757 14.9757 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 0.1700 ( 8117 PWs) bands (ev): -18.5053 -18.5053 -18.4946 -18.4946 -15.1262 -15.1262 -15.0791 -15.0791 -14.9521 -14.9521 -14.9067 -14.9067 -12.7691 -12.7691 -12.7226 -12.7226 -11.1834 -11.1834 -11.1811 -11.1811 -11.1777 -11.1777 -11.1745 -11.1745 -6.5563 -6.5563 -6.5512 -6.5512 -6.4704 -6.4704 -6.4703 -6.4703 -6.1049 -6.1049 -6.0978 -6.0978 -6.0888 -6.0888 -6.0885 -6.0885 -6.0045 -6.0045 -6.0040 -6.0040 -5.0798 -5.0798 -5.0747 -5.0747 -3.1455 -3.1455 -3.1384 -3.1384 -3.0935 -3.0935 -3.0919 -3.0919 -0.7711 -0.7711 -0.5726 -0.5726 0.7984 0.7984 0.8176 0.8176 0.8950 0.8950 0.9338 0.9338 1.7183 1.7183 1.9754 1.9754 2.8409 2.8409 2.9007 2.9007 2.9861 2.9861 3.0114 3.0114 3.1401 3.1401 3.1665 3.1665 3.2243 3.2243 3.8496 3.8496 4.1420 4.1420 4.1910 4.1910 4.2294 4.2294 4.2663 4.2663 5.0537 5.0537 5.1707 5.1707 5.2136 5.2136 5.2346 5.2346 5.2408 5.2408 5.2609 5.2609 5.3191 5.3191 5.3448 5.3448 5.3850 5.3850 5.4153 5.4153 11.3538 11.3538 12.0306 12.0306 13.4947 13.4947 13.7288 13.7288 13.9950 13.9950 13.9972 13.9972 14.0143 14.0143 14.0340 14.0341 14.0766 14.0766 14.2819 14.2819 14.9672 14.9672 15.0556 15.0559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -18.4998 -18.4998 -18.4795 -18.4795 -15.1528 -15.1528 -15.0297 -15.0297 -15.0183 -15.0183 -14.9000 -14.9000 -12.7524 -12.7524 -12.6671 -12.6671 -11.2189 -11.2189 -11.2165 -11.2165 -11.1910 -11.1910 -11.1857 -11.1857 -6.5600 -6.5600 -6.5511 -6.5511 -6.4882 -6.4882 -6.4870 -6.4870 -6.1185 -6.1185 -6.1095 -6.1095 -6.0905 -6.0905 -6.0831 -6.0831 -6.0260 -6.0260 -6.0223 -6.0223 -5.0741 -5.0741 -5.0698 -5.0698 -3.1404 -3.1404 -3.1329 -3.1329 -3.0942 -3.0942 -3.0801 -3.0801 -0.8014 -0.8014 -0.4845 -0.4845 0.7658 0.7658 0.8639 0.8639 0.9551 0.9551 1.1077 1.1077 1.6560 1.6560 2.4432 2.4432 2.7108 2.7108 2.7195 2.7195 3.0090 3.0090 3.0549 3.0549 3.0697 3.0697 3.2999 3.2999 3.3773 3.3773 4.0290 4.0290 4.0798 4.0798 4.1336 4.1336 4.1961 4.1961 4.2114 4.2114 4.9138 4.9138 5.0012 5.0012 5.0726 5.0726 5.0983 5.0983 5.2399 5.2399 5.2618 5.2618 5.3073 5.3073 5.3342 5.3342 5.3902 5.3902 5.4228 5.4228 11.3445 11.3445 12.4822 12.4822 13.3891 13.3891 13.5158 13.5158 13.9169 13.9169 13.9551 13.9551 14.0478 14.0478 14.1257 14.1257 14.4663 14.4663 14.6881 14.6881 14.7765 14.7765 14.9194 14.9194 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 0.1700 ( 8096 PWs) bands (ev): -18.4948 -18.4948 -18.4846 -18.4846 -15.1352 -15.1352 -15.0879 -15.0879 -14.9615 -14.9615 -14.9165 -14.9165 -12.7310 -12.7310 -12.6883 -12.6883 -11.2187 -11.2187 -11.2165 -11.2165 -11.1902 -11.1902 -11.1869 -11.1869 -6.5582 -6.5582 -6.5535 -6.5535 -6.4879 -6.4879 -6.4872 -6.4872 -6.1164 -6.1164 -6.1118 -6.1118 -6.0899 -6.0899 -6.0841 -6.0841 -6.0257 -6.0257 -6.0224 -6.0224 -5.0726 -5.0726 -5.0704 -5.0704 -3.1401 -3.1401 -3.1353 -3.1353 -3.0892 -3.0892 -3.0819 -3.0819 -0.7218 -0.7218 -0.5637 -0.5637 0.7796 0.7796 0.8231 0.8231 0.9846 0.9846 1.0623 1.0623 1.7708 1.7708 2.0724 2.0724 2.8236 2.8236 2.9703 2.9703 3.0811 3.0811 3.1741 3.1741 3.1930 3.1930 3.2258 3.2258 3.3171 3.3171 3.7271 3.7271 4.0968 4.0968 4.1206 4.1206 4.1920 4.1920 4.2094 4.2094 4.9252 4.9252 4.9773 4.9773 5.0985 5.0985 5.1066 5.1066 5.2390 5.2390 5.2693 5.2693 5.3018 5.3018 5.3508 5.3508 5.3894 5.3894 5.4249 5.4249 11.6240 11.6240 12.1916 12.1916 13.5010 13.5010 13.6017 13.6017 13.8844 13.8844 13.9295 13.9295 14.0297 14.0297 14.0941 14.0941 14.4333 14.4333 14.4697 14.4697 14.9021 14.9021 15.0250 15.0250 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 ( 8108 PWs) bands (ev): -18.4751 -18.4751 -18.4575 -18.4575 -15.1702 -15.1702 -15.0479 -15.0479 -15.0411 -15.0411 -14.9259 -14.9259 -12.6508 -12.6508 -12.5896 -12.5896 -11.3219 -11.3219 -11.3022 -11.3022 -11.2168 -11.2168 -11.2033 -11.2033 -6.5724 -6.5724 -6.5558 -6.5558 -6.5284 -6.5284 -6.5188 -6.5188 -6.1450 -6.1450 -6.1337 -6.1337 -6.1025 -6.1025 -6.0799 -6.0799 -6.0720 -6.0720 -6.0497 -6.0497 -5.0643 -5.0643 -5.0540 -5.0540 -3.1524 -3.1524 -3.1306 -3.1306 -3.0770 -3.0770 -3.0334 -3.0334 -0.6484 -0.6484 -0.4687 -0.4687 0.7676 0.7676 0.8145 0.8145 1.3843 1.3843 1.4200 1.4200 1.6468 1.6468 2.5149 2.5149 2.6265 2.6265 2.9263 2.9263 3.2278 3.2278 3.2781 3.2781 3.2987 3.2987 3.4546 3.4546 3.5181 3.5181 3.7444 3.7444 3.9376 3.9376 4.0050 4.0050 4.0222 4.0222 4.1514 4.1514 4.4393 4.4393 4.6661 4.6661 4.8801 4.8801 4.9126 4.9126 5.1782 5.1782 5.2063 5.2063 5.3871 5.3871 5.4477 5.4477 5.4485 5.4485 5.4874 5.4874 12.0428 12.0428 12.6282 12.6282 12.9491 12.9491 13.6475 13.6475 13.8058 13.8058 13.8748 13.8748 14.1961 14.1961 14.3269 14.3269 14.6649 14.6649 14.7296 14.7296 14.8619 14.8619 14.9303 14.9303 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 0.1700 ( 8084 PWs) bands (ev): -18.4707 -18.4707 -18.4619 -18.4619 -15.1526 -15.1526 -15.1059 -15.1059 -14.9850 -14.9850 -14.9418 -14.9418 -12.6352 -12.6352 -12.6046 -12.6046 -11.3170 -11.3170 -11.3069 -11.3069 -11.2139 -11.2139 -11.2068 -11.2068 -6.5716 -6.5716 -6.5571 -6.5571 -6.5279 -6.5279 -6.5191 -6.5191 -6.1431 -6.1431 -6.1357 -6.1357 -6.1021 -6.1021 -6.0806 -6.0806 -6.0717 -6.0717 -6.0500 -6.0500 -5.0613 -5.0613 -5.0560 -5.0560 -3.1477 -3.1477 -3.1342 -3.1342 -3.0661 -3.0661 -3.0435 -3.0435 -0.6072 -0.6072 -0.5184 -0.5184 0.7600 0.7600 0.7864 0.7864 1.3834 1.3834 1.4028 1.4028 1.8499 1.8499 2.2758 2.2758 2.6976 2.6976 3.0455 3.0455 3.2017 3.2017 3.2866 3.2866 3.3691 3.3691 3.4342 3.4342 3.4946 3.4946 3.6228 3.6228 3.8944 3.8944 3.9493 3.9493 4.0862 4.0862 4.1228 4.1228 4.5052 4.5052 4.6189 4.6189 4.8977 4.8977 4.9184 4.9184 5.2139 5.2139 5.2472 5.2472 5.3242 5.3242 5.3611 5.3611 5.5070 5.5070 5.5353 5.5353 12.1981 12.1981 12.4888 12.4888 13.1300 13.1300 13.5120 13.5120 13.9205 13.9205 13.9844 13.9844 14.0911 14.0911 14.2894 14.2894 14.4493 14.4493 14.6971 14.6971 14.8970 14.8970 14.9747 14.9747 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 ( 8078 PWs) bands (ev): -18.4549 -18.4549 -18.4395 -18.4395 -15.1803 -15.1803 -15.0639 -15.0639 -15.0588 -15.0588 -14.9506 -14.9506 -12.5481 -12.5481 -12.5251 -12.5251 -11.4216 -11.4216 -11.3783 -11.3783 -11.2376 -11.2376 -11.2167 -11.2167 -6.5908 -6.5908 -6.5763 -6.5763 -6.5451 -6.5451 -6.5354 -6.5354 -6.1697 -6.1697 -6.1553 -6.1553 -6.1163 -6.1163 -6.1060 -6.1060 -6.0715 -6.0715 -6.0637 -6.0637 -5.0576 -5.0576 -5.0402 -5.0402 -3.1682 -3.1682 -3.1315 -3.1315 -3.0527 -3.0527 -2.9928 -2.9928 -0.5226 -0.5226 -0.4462 -0.4462 0.7944 0.7944 0.9572 0.9572 1.6435 1.6435 1.6639 1.6639 1.7557 1.7557 2.3979 2.3979 2.8837 2.8837 3.0255 3.0255 3.1215 3.1215 3.1751 3.1751 3.3049 3.3049 3.4932 3.4932 3.6149 3.6149 3.6626 3.6626 3.7476 3.7476 3.8814 3.8814 4.0483 4.0483 4.1245 4.1245 4.3253 4.3253 4.4688 4.4688 4.6980 4.6980 4.7464 4.7464 5.0898 5.0898 5.2083 5.2083 5.3678 5.3678 5.5026 5.5026 5.5824 5.5824 5.6949 5.6949 12.6351 12.6351 12.6586 12.6586 12.7148 12.7148 13.2491 13.2491 13.6421 13.6421 14.2319 14.2319 14.2798 14.2798 14.4980 14.4980 14.5975 14.5975 14.7001 14.7001 14.9070 14.9070 14.9680 14.9680 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 0.1700 ( 8071 PWs) bands (ev): -18.4510 -18.4510 -18.4434 -18.4434 -15.1633 -15.1633 -15.1188 -15.1188 -15.0062 -15.0062 -14.9657 -14.9657 -12.5419 -12.5419 -12.5304 -12.5304 -11.4107 -11.4107 -11.3890 -11.3890 -11.2328 -11.2328 -11.2224 -11.2224 -6.5894 -6.5894 -6.5774 -6.5774 -6.5448 -6.5448 -6.5366 -6.5366 -6.1668 -6.1668 -6.1578 -6.1578 -6.1148 -6.1148 -6.1083 -6.1083 -6.0716 -6.0716 -6.0639 -6.0639 -5.0528 -5.0528 -5.0440 -5.0440 -3.1570 -3.1570 -3.1375 -3.1375 -3.0405 -3.0405 -3.0097 -3.0097 -0.5149 -0.5149 -0.4770 -0.4770 0.8265 0.8265 0.9048 0.9048 1.6822 1.6822 1.7291 1.7291 1.9015 1.9015 2.4417 2.4417 2.5933 2.5933 2.9317 2.9317 3.1226 3.1226 3.1594 3.1594 3.4042 3.4042 3.5095 3.5095 3.5658 3.5658 3.6492 3.6492 3.7801 3.7801 3.8940 3.8940 4.0383 4.0383 4.0840 4.0840 4.3585 4.3585 4.4319 4.4319 4.7366 4.7366 4.7670 4.7670 5.1804 5.1804 5.2596 5.2596 5.3268 5.3268 5.4045 5.4045 5.6317 5.6317 5.6856 5.6856 12.5925 12.5925 12.6322 12.6322 12.9752 12.9752 13.2553 13.2553 13.7358 13.7358 14.1487 14.1487 14.2527 14.2527 14.2858 14.2858 14.4667 14.4667 14.6756 14.6756 14.8317 14.8317 15.0205 15.0205 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 ( 8087 PWs) bands (ev): -18.4820 -18.4820 -18.4636 -18.4636 -15.1648 -15.1648 -15.0423 -15.0423 -15.0353 -15.0353 -14.9192 -14.9192 -12.6813 -12.6813 -12.6119 -12.6119 -11.2841 -11.2841 -11.2718 -11.2718 -11.2130 -11.2130 -11.2077 -11.2077 -6.5657 -6.5657 -6.5570 -6.5570 -6.5171 -6.5171 -6.5096 -6.5096 -6.1364 -6.1364 -6.1259 -6.1259 -6.0943 -6.0943 -6.0891 -6.0891 -6.0540 -6.0540 -6.0481 -6.0481 -5.0656 -5.0656 -5.0593 -5.0593 -3.1384 -3.1384 -3.1317 -3.1317 -3.0878 -3.0878 -3.0510 -3.0510 -0.6835 -0.6835 -0.4654 -0.4654 0.7202 0.7202 0.7966 0.7966 1.2826 1.2826 1.3482 1.3482 1.6554 1.6554 2.5494 2.5494 2.5721 2.5721 2.8671 2.8671 3.1378 3.1378 3.2627 3.2627 3.2773 3.2773 3.3678 3.3678 3.5576 3.5576 3.7761 3.7761 3.9463 3.9463 4.0800 4.0800 4.1033 4.1033 4.1601 4.1601 4.5640 4.5640 4.7266 4.7266 4.9358 4.9358 4.9708 4.9708 5.1481 5.1481 5.2957 5.2957 5.3635 5.3635 5.3921 5.3921 5.4274 5.4274 5.4590 5.4590 11.8403 11.8403 12.6118 12.6118 13.1338 13.1338 13.6010 13.6010 13.7401 13.7401 13.8212 13.8212 14.2149 14.2149 14.3434 14.3434 14.6412 14.6412 14.7096 14.7096 14.8794 14.8794 14.9175 14.9175 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 0.1700 ( 8111 PWs) bands (ev): -18.4774 -18.4774 -18.4682 -18.4682 -15.1473 -15.1473 -15.1006 -15.1006 -14.9787 -14.9787 -14.9352 -14.9352 -12.6637 -12.6637 -12.6290 -12.6290 -11.2809 -11.2809 -11.2746 -11.2746 -11.2125 -11.2125 -11.2091 -11.2091 -6.5640 -6.5640 -6.5593 -6.5593 -6.5171 -6.5171 -6.5097 -6.5097 -6.1344 -6.1344 -6.1286 -6.1286 -6.0931 -6.0931 -6.0904 -6.0904 -6.0540 -6.0540 -6.0485 -6.0485 -5.0636 -5.0636 -5.0603 -5.0603 -3.1388 -3.1388 -3.1317 -3.1317 -3.0779 -3.0779 -3.0587 -3.0587 -0.6303 -0.6303 -0.5223 -0.5223 0.7180 0.7180 0.7579 0.7579 1.2902 1.2902 1.3248 1.3248 1.8349 1.8349 2.2209 2.2209 2.7352 2.7352 3.0518 3.0518 3.1734 3.1734 3.2099 3.2099 3.3120 3.3120 3.4072 3.4072 3.5190 3.5190 3.5930 3.5930 3.9542 3.9542 4.0179 4.0179 4.1246 4.1246 4.1507 4.1507 4.6065 4.6065 4.6839 4.6839 4.9621 4.9621 4.9775 4.9775 5.2113 5.2113 5.2647 5.2647 5.2900 5.2900 5.3626 5.3626 5.4779 5.4779 5.5043 5.5043 12.0381 12.0381 12.4224 12.4224 13.2634 13.2634 13.5443 13.5443 13.8105 13.8105 13.9971 13.9971 14.1082 14.1082 14.2455 14.2455 14.4875 14.4875 14.6719 14.6719 14.8670 14.8670 14.9216 14.9216 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 ( 8088 PWs) bands (ev): -18.4594 -18.4594 -18.4436 -18.4436 -15.1721 -15.1721 -15.0648 -15.0648 -15.0509 -15.0509 -14.9506 -14.9506 -12.5771 -12.5771 -12.5383 -12.5383 -11.3752 -11.3752 -11.3433 -11.3433 -11.2525 -11.2525 -11.2321 -11.2321 -6.5849 -6.5849 -6.5723 -6.5723 -6.5411 -6.5411 -6.5292 -6.5292 -6.1610 -6.1610 -6.1479 -6.1479 -6.1146 -6.1146 -6.1085 -6.1085 -6.0717 -6.0717 -6.0632 -6.0632 -5.0553 -5.0553 -5.0447 -5.0447 -3.1474 -3.1474 -3.1188 -3.1188 -3.0741 -3.0741 -3.0158 -3.0158 -0.5138 -0.5138 -0.3912 -0.3912 0.7372 0.7372 0.7439 0.7439 1.6628 1.6628 1.6940 1.6940 1.7062 1.7062 2.3626 2.3626 2.7792 2.7792 2.9965 2.9965 3.1827 3.1827 3.2089 3.2089 3.3382 3.3382 3.4486 3.4486 3.6302 3.6302 3.7074 3.7074 3.7967 3.7967 3.8498 3.8498 4.0852 4.0852 4.1424 4.1424 4.3643 4.3643 4.4742 4.4742 4.7658 4.7658 4.7845 4.7845 5.1081 5.1081 5.2256 5.2256 5.3949 5.3949 5.4477 5.4477 5.5998 5.5998 5.6220 5.6220 12.4717 12.4717 12.7146 12.7146 12.8669 12.8669 13.4071 13.4071 13.5728 13.5728 13.7252 13.7252 14.4424 14.4424 14.5025 14.5025 14.5847 14.5847 14.6841 14.6841 14.8323 14.8323 14.9883 14.9883 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 0.1700 ( 8083 PWs) bands (ev): -18.4555 -18.4555 -18.4476 -18.4476 -15.1558 -15.1558 -15.1134 -15.1134 -15.0043 -15.0043 -14.9653 -14.9653 -12.5670 -12.5670 -12.5476 -12.5476 -11.3669 -11.3669 -11.3509 -11.3509 -11.2481 -11.2481 -11.2378 -11.2378 -6.5832 -6.5832 -6.5744 -6.5744 -6.5408 -6.5408 -6.5296 -6.5296 -6.1590 -6.1590 -6.1499 -6.1499 -6.1136 -6.1136 -6.1096 -6.1096 -6.0719 -6.0719 -6.0637 -6.0637 -5.0525 -5.0525 -5.0467 -5.0467 -3.1395 -3.1395 -3.1250 -3.1250 -3.0601 -3.0601 -3.0307 -3.0307 -0.4909 -0.4909 -0.4304 -0.4304 0.7247 0.7247 0.7325 0.7325 1.6705 1.6705 1.6891 1.6891 1.9229 1.9229 2.4136 2.4136 2.5650 2.5650 2.9685 2.9685 3.1007 3.1007 3.1785 3.1785 3.3700 3.3700 3.4983 3.4983 3.6091 3.6091 3.6466 3.6466 3.8511 3.8511 3.9126 3.9126 4.0661 4.0661 4.1056 4.1056 4.3833 4.3833 4.4292 4.4292 4.7978 4.7978 4.8051 4.8051 5.1869 5.1869 5.2601 5.2601 5.3267 5.3267 5.3761 5.3761 5.6320 5.6320 5.6496 5.6496 12.5123 12.5123 12.6405 12.6405 13.0565 13.0565 13.3223 13.3223 13.7572 13.7572 13.8974 13.8974 14.2133 14.2133 14.3726 14.3726 14.4593 14.4593 14.6489 14.6489 14.7614 14.7614 14.9462 14.9462 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 ( 8050 PWs) bands (ev): -18.4493 -18.4493 -18.4346 -18.4346 -15.1710 -15.1710 -15.0825 -15.0825 -15.0508 -15.0508 -14.9687 -14.9687 -12.5166 -12.5166 -12.5096 -12.5096 -11.4213 -11.4213 -11.3805 -11.3805 -11.2682 -11.2682 -11.2443 -11.2443 -6.6030 -6.6030 -6.5776 -6.5776 -6.5426 -6.5426 -6.5380 -6.5380 -6.1782 -6.1782 -6.1576 -6.1576 -6.1253 -6.1253 -6.1171 -6.1171 -6.0712 -6.0712 -6.0691 -6.0691 -5.0511 -5.0511 -5.0375 -5.0375 -3.1514 -3.1514 -3.1176 -3.1176 -3.0587 -3.0587 -3.0029 -3.0029 -0.4273 -0.4273 -0.3565 -0.3565 0.7015 0.7015 0.8601 0.8601 1.7213 1.7213 1.7588 1.7588 1.8939 1.8939 2.2909 2.2909 2.9953 2.9953 3.0062 3.0062 3.0455 3.0455 3.0487 3.0487 3.2776 3.2776 3.4044 3.4044 3.5683 3.5683 3.7338 3.7338 3.8610 3.8610 3.8728 3.8728 4.0862 4.0862 4.1339 4.1339 4.3153 4.3153 4.3907 4.3907 4.6694 4.6694 4.7302 4.7302 5.1171 5.1171 5.2080 5.2080 5.3460 5.3460 5.4882 5.4882 5.6718 5.6718 5.7576 5.7576 12.7094 12.7094 12.7354 12.7354 12.8957 12.8957 13.1244 13.1244 13.4429 13.4429 13.8106 13.8106 14.4982 14.4982 14.5446 14.5446 14.6162 14.6162 14.6602 14.6602 14.7746 14.7746 14.9839 14.9839 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 0.1700 ( 8066 PWs) bands (ev): -18.4456 -18.4456 -18.4383 -18.4383 -15.1562 -15.1562 -15.1184 -15.1184 -15.0166 -15.0166 -14.9821 -14.9821 -12.5145 -12.5145 -12.5109 -12.5109 -11.4104 -11.4104 -11.3899 -11.3899 -11.2632 -11.2632 -11.2512 -11.2512 -6.6023 -6.6023 -6.5782 -6.5782 -6.5420 -6.5420 -6.5395 -6.5395 -6.1771 -6.1771 -6.1578 -6.1578 -6.1256 -6.1256 -6.1181 -6.1181 -6.0710 -6.0710 -6.0699 -6.0699 -5.0475 -5.0475 -5.0403 -5.0403 -3.1405 -3.1405 -3.1226 -3.1226 -3.0484 -3.0484 -3.0194 -3.0194 -0.4214 -0.4214 -0.3861 -0.3861 0.7348 0.7348 0.8117 0.8117 1.7919 1.7919 1.8608 1.8608 1.9755 1.9755 2.4569 2.4569 2.5714 2.5714 2.8766 2.8766 2.9838 2.9838 3.0120 3.0120 3.3715 3.3715 3.4763 3.4763 3.6697 3.6697 3.7200 3.7200 3.8049 3.8049 3.9025 3.9025 4.0551 4.0551 4.0779 4.0779 4.3421 4.3421 4.3838 4.3838 4.7246 4.7246 4.7540 4.7540 5.1853 5.1853 5.2721 5.2721 5.3011 5.3011 5.4130 5.4130 5.7033 5.7033 5.7449 5.7449 12.6811 12.6811 12.7070 12.7070 13.0154 13.0154 13.1654 13.1654 13.6215 13.6215 13.9378 13.9378 14.2742 14.2742 14.3326 14.3326 14.4864 14.4864 14.6494 14.6494 14.7808 14.7808 14.9529 14.9529 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 ( 8088 PWs) bands (ev): -18.4469 -18.4469 -18.4324 -18.4324 -15.1530 -15.1530 -15.1047 -15.1047 -15.0346 -15.0346 -14.9896 -14.9896 -12.5101 -12.5101 -12.4978 -12.4978 -11.3837 -11.3837 -11.3620 -11.3620 -11.3172 -11.3172 -11.2764 -11.2764 -6.6102 -6.6102 -6.5746 -6.5746 -6.5411 -6.5411 -6.5377 -6.5377 -6.1844 -6.1844 -6.1532 -6.1532 -6.1324 -6.1324 -6.1275 -6.1275 -6.0730 -6.0730 -6.0708 -6.0708 -5.0448 -5.0448 -5.0375 -5.0375 -3.1247 -3.1247 -3.0935 -3.0935 -3.0755 -3.0755 -3.0305 -3.0305 -0.3239 -0.3239 -0.2553 -0.2553 0.6221 0.6221 0.6750 0.6750 1.7976 1.7976 1.8519 1.8519 1.9583 1.9583 2.1430 2.1430 2.9183 2.9183 2.9220 2.9220 3.1218 3.1218 3.1559 3.1559 3.2913 3.2913 3.2999 3.2999 3.4732 3.4732 3.8212 3.8212 3.8470 3.8470 4.0099 4.0099 4.0921 4.0921 4.1286 4.1286 4.2050 4.2050 4.4377 4.4377 4.6925 4.6925 4.7066 4.7066 5.1670 5.1670 5.2285 5.2285 5.2927 5.2927 5.4706 5.4706 5.7521 5.7521 5.7705 5.7705 12.7968 12.7968 12.8886 12.8886 12.9820 12.9820 13.1937 13.1937 13.2344 13.2344 13.4073 13.4073 14.4679 14.4679 14.5107 14.5107 14.6055 14.6055 14.6308 14.6308 14.6811 14.6811 15.0279 15.0279 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 0.1700 ( 8048 PWs) bands (ev): -18.4433 -18.4433 -18.4360 -18.4360 -15.1427 -15.1427 -15.1193 -15.1193 -15.0209 -15.0209 -14.9992 -14.9992 -12.5067 -12.5067 -12.5005 -12.5005 -11.3759 -11.3759 -11.3653 -11.3653 -11.3096 -11.3096 -11.2887 -11.2887 -6.6096 -6.6096 -6.5751 -6.5751 -6.5409 -6.5409 -6.5382 -6.5382 -6.1839 -6.1839 -6.1524 -6.1524 -6.1338 -6.1338 -6.1272 -6.1272 -6.0730 -6.0730 -6.0713 -6.0713 -5.0432 -5.0432 -5.0383 -5.0383 -3.1129 -3.1129 -3.0958 -3.0958 -3.0704 -3.0704 -3.0457 -3.0457 -0.3159 -0.3159 -0.2818 -0.2818 0.6270 0.6270 0.6534 0.6534 1.8401 1.8401 1.9200 1.9200 2.0877 2.0877 2.3542 2.3542 2.6234 2.6234 2.8366 2.8366 2.9044 2.9044 2.9175 2.9175 3.4028 3.4028 3.4970 3.4970 3.6228 3.6228 3.7872 3.7872 3.8328 3.8328 3.8802 3.8802 4.0820 4.0820 4.1094 4.1094 4.2971 4.2971 4.4046 4.4046 4.7415 4.7415 4.7515 4.7515 5.2031 5.2031 5.2594 5.2594 5.2896 5.2896 5.4136 5.4136 5.7617 5.7617 5.7706 5.7706 12.7609 12.7609 12.7956 12.7956 13.0083 13.0083 13.1218 13.1218 13.6181 13.6181 13.6797 13.6797 14.2230 14.2230 14.3169 14.3169 14.5505 14.5505 14.5987 14.5987 14.7013 14.7013 14.8995 14.8995 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 ( 8088 PWs) bands (ev): -18.4594 -18.4594 -18.4436 -18.4436 -15.1721 -15.1721 -15.0648 -15.0648 -15.0509 -15.0509 -14.9506 -14.9506 -12.5771 -12.5771 -12.5383 -12.5383 -11.3727 -11.3727 -11.3471 -11.3471 -11.2493 -11.2493 -11.2340 -11.2340 -6.5912 -6.5912 -6.5644 -6.5644 -6.5378 -6.5378 -6.5339 -6.5339 -6.1655 -6.1655 -6.1450 -6.1450 -6.1161 -6.1161 -6.1041 -6.1041 -6.0717 -6.0717 -6.0649 -6.0649 -5.0564 -5.0564 -5.0437 -5.0437 -3.1461 -3.1461 -3.1261 -3.1261 -3.0661 -3.0661 -3.0173 -3.0173 -0.5151 -0.5151 -0.3930 -0.3930 0.6844 0.6844 0.8140 0.8140 1.6414 1.6414 1.6897 1.6897 1.7070 1.7070 2.3608 2.3608 2.7746 2.7746 3.0438 3.0438 3.2112 3.2112 3.2334 3.2334 3.2632 3.2632 3.3705 3.3705 3.6774 3.6774 3.7057 3.7057 3.8517 3.8517 3.9404 3.9404 4.0407 4.0407 4.0731 4.0731 4.3413 4.3413 4.4526 4.4526 4.7591 4.7591 4.8200 4.8200 5.1257 5.1257 5.2808 5.2808 5.3077 5.3077 5.4747 5.4747 5.5751 5.5751 5.6416 5.6416 12.4637 12.4637 12.7320 12.7320 12.8449 12.8449 13.4211 13.4211 13.5507 13.5507 13.7750 13.7750 14.4265 14.4265 14.4491 14.4491 14.6537 14.6537 14.7223 14.7223 14.7583 14.7583 14.9292 14.9292 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 0.4124-0.1700 ( 8083 PWs) bands (ev): -18.4555 -18.4555 -18.4476 -18.4476 -15.1558 -15.1558 -15.1134 -15.1134 -15.0043 -15.0043 -14.9653 -14.9653 -12.5670 -12.5670 -12.5476 -12.5476 -11.3656 -11.3656 -11.3526 -11.3526 -11.2469 -11.2469 -11.2386 -11.2386 -6.5904 -6.5904 -6.5655 -6.5655 -6.5370 -6.5370 -6.5349 -6.5349 -6.1643 -6.1643 -6.1459 -6.1459 -6.1164 -6.1164 -6.1043 -6.1043 -6.0717 -6.0717 -6.0654 -6.0654 -5.0528 -5.0528 -5.0464 -5.0464 -3.1393 -3.1393 -3.1271 -3.1271 -3.0570 -3.0570 -3.0314 -3.0314 -0.4926 -0.4926 -0.4324 -0.4324 0.7040 0.7040 0.7685 0.7685 1.6517 1.6517 1.6822 1.6822 1.9263 1.9263 2.4176 2.4176 2.5638 2.5638 2.9713 2.9713 3.1135 3.1135 3.1600 3.1600 3.3954 3.3954 3.4455 3.4455 3.6761 3.6761 3.7086 3.7086 3.8200 3.8200 3.9093 3.9093 4.0299 4.0299 4.0530 4.0530 4.3783 4.3783 4.4400 4.4400 4.8009 4.8009 4.8330 4.8330 5.1984 5.1984 5.2663 5.2663 5.3020 5.3020 5.3871 5.3871 5.6229 5.6229 5.6488 5.6488 12.5302 12.5302 12.6563 12.6563 12.9828 12.9828 13.3011 13.3011 13.7813 13.7813 13.9229 13.9229 14.2486 14.2486 14.3901 14.3901 14.4875 14.4875 14.6149 14.6149 14.8571 14.8571 14.9088 14.9088 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 6.6778 ev ! total energy = -871.29320148 Ry Harris-Foulkes estimate = -871.29320148 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -408.21379143 Ry hartree contribution = 291.68742471 Ry xc contribution = -217.98529658 Ry ewald contribution = -536.78153819 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaGaBO3F2.save init_run : 3.50s CPU 3.65s WALL ( 1 calls) electrons : 121.29s CPU 122.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 3.00s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 107.37s CPU 108.65s WALL ( 10 calls) sum_band : 12.79s CPU 12.95s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.08s CPU 1.09s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.13s WALL ( 378 calls) cegterg : 105.84s CPU 107.04s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.23s WALL ( 180 calls) addusdens : 0.63s CPU 0.64s WALL ( 10 calls) Called by *egterg: h_psi : 61.62s CPU 62.67s WALL ( 923 calls) s_psi : 4.44s CPU 4.50s WALL ( 923 calls) g_psi : 0.06s CPU 0.07s WALL ( 725 calls) cdiaghg : 32.28s CPU 32.43s WALL ( 905 calls) cegterg:over : 4.37s CPU 4.34s WALL ( 725 calls) cegterg:upda : 2.71s CPU 2.70s WALL ( 725 calls) cegterg:last : 0.96s CPU 0.97s WALL ( 180 calls) cdiaghg:chol : 1.48s CPU 1.58s WALL ( 905 calls) cdiaghg:inve : 1.31s CPU 1.23s WALL ( 905 calls) cdiaghg:para : 2.42s CPU 2.48s WALL ( 1810 calls) Called by h_psi: h_psi:vloc : 52.48s CPU 53.49s WALL ( 923 calls) h_psi:vnl : 9.05s CPU 9.08s WALL ( 923 calls) add_vuspsi : 4.60s CPU 4.56s WALL ( 923 calls) General routines calbec : 5.93s CPU 6.05s WALL ( 1103 calls) fft : 0.17s CPU 0.15s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 59.16s CPU 60.29s WALL ( 345936 calls) interpolate : 0.06s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 35.32s CPU 36.11s WALL ( 346345 calls) PWSCF : 2m12.26s CPU 2m17.21s WALL This run was terminated on: 23:57: 2 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=