Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:43: 9 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 23 6 1358 821 126 Max 33 24 7 1363 844 135 Sum 1159 847 241 48933 29999 4721 bravais-lattice index = 14 lattice parameter (alat) = 7.9368 a.u. unit-cell volume = 667.6250 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.936849 celldm(2)= 1.000000 celldm(3)= 1.541905 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 1.541905 ) 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 0.648548 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 3 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 Hf 12.00 178.49000 Hf( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7709524 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7709524 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7709524 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7709524 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7709524 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7709524 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7709524 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7709524 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7709524 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7709524 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7709524 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7709524 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1621371), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3242742), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1621371), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3242742), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1621371), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3242742), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1621371), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3242742), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1621371), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3242742), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1621371), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3242742), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1621371), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3242742), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1621371), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3242742), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 48933 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 29999 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 216, 86) NL pseudopotentials 0.34 Mb ( 108, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1360) G-vector shells 0.00 Mb ( 621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 216, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 71.99049, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 1.7 total cpu time spent up to now is 12.1 secs total energy = -837.81309014 Ry Harris-Foulkes estimate = -838.08097990 Ry estimated scf accuracy < 0.36826999 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.6 secs total energy = -837.74976308 Ry Harris-Foulkes estimate = -838.28685222 Ry estimated scf accuracy < 1.43281052 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 3.1 total cpu time spent up to now is 21.0 secs total energy = -837.97443608 Ry Harris-Foulkes estimate = -837.99711944 Ry estimated scf accuracy < 0.05731714 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 3.0 total cpu time spent up to now is 25.2 secs total energy = -837.98685358 Ry Harris-Foulkes estimate = -837.98996088 Ry estimated scf accuracy < 0.01004770 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.4 total cpu time spent up to now is 29.1 secs total energy = -837.98839095 Ry Harris-Foulkes estimate = -837.98843673 Ry estimated scf accuracy < 0.00013680 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 4.2 total cpu time spent up to now is 34.5 secs total energy = -837.98843379 Ry Harris-Foulkes estimate = -837.98844457 Ry estimated scf accuracy < 0.00003110 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 38.5 secs total energy = -837.98843887 Ry Harris-Foulkes estimate = -837.98843916 Ry estimated scf accuracy < 0.00000060 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 3.1 total cpu time spent up to now is 43.3 secs total energy = -837.98843910 Ry Harris-Foulkes estimate = -837.98843912 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 47.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3801 PWs) bands (ev): -48.7244 -48.7244 -48.7094 -48.7094 -23.0418 -23.0418 -22.9892 -22.9892 -15.3816 -15.3816 -15.3305 -15.3305 -15.2818 -15.2818 -15.1031 -15.1031 -1.1722 -1.1722 -1.1666 -1.1666 -1.1480 -1.1480 -1.1443 -1.1443 -0.7169 -0.7169 -0.7158 -0.7158 -0.7109 -0.7109 -0.7002 -0.7002 -0.6953 -0.6953 -0.6783 -0.6783 3.5988 3.5988 6.4743 6.4743 8.4335 8.4335 9.1880 9.1880 9.3167 9.3167 9.6563 9.6563 9.7898 9.7898 9.8069 9.8069 9.9446 9.9446 10.0180 10.0180 10.2513 10.2513 10.4319 10.4319 10.8166 10.8166 12.0695 12.0695 12.1984 12.1984 12.9891 12.9891 13.8761 13.8761 13.9383 13.9383 14.9029 14.9029 15.1672 15.1672 16.0836 16.0836 16.3741 16.3741 16.5398 16.5398 16.7927 16.7927 16.9142 16.9142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1621 ( 3723 PWs) bands (ev): -48.7222 -48.7222 -48.7115 -48.7115 -23.0333 -23.0333 -22.9963 -22.9963 -15.3420 -15.3420 -15.3230 -15.3230 -15.2886 -15.2886 -15.1454 -15.1454 -1.1681 -1.1681 -1.1630 -1.1630 -1.1510 -1.1510 -1.1471 -1.1471 -0.7132 -0.7132 -0.7110 -0.7110 -0.7088 -0.7088 -0.7015 -0.7015 -0.6970 -0.6970 -0.6837 -0.6837 3.8579 3.8579 5.6749 5.6749 9.1263 9.1263 9.2589 9.2589 9.3877 9.3877 9.5868 9.5868 9.7163 9.7163 9.8154 9.8154 9.9974 9.9974 10.0164 10.0164 10.1871 10.1871 10.3215 10.3215 11.2431 11.2431 12.3718 12.3718 12.4931 12.4931 13.1383 13.1383 14.0478 14.0478 14.0696 14.0696 14.2380 14.2380 14.2771 14.2771 15.6546 15.6546 15.8978 15.8978 15.9761 15.9761 16.0600 16.0600 17.5529 17.5543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3243 ( 3746 PWs) bands (ev): -48.7169 -48.7169 -48.7169 -48.7169 -23.0148 -23.0148 -23.0148 -23.0148 -15.3060 -15.3060 -15.3060 -15.3060 -15.2456 -15.2456 -15.2456 -15.2456 -1.1594 -1.1594 -1.1594 -1.1594 -1.1551 -1.1551 -1.1551 -1.1551 -0.7086 -0.7086 -0.7086 -0.7086 -0.7016 -0.7016 -0.7016 -0.7016 -0.6976 -0.6976 -0.6976 -0.6976 4.5955 4.5955 4.5955 4.5955 9.4246 9.4246 9.4246 9.4246 9.5533 9.5533 9.5533 9.5533 9.6828 9.6828 9.6828 9.6828 10.0626 10.0626 10.0626 10.0626 10.1339 10.1339 10.1339 10.1339 12.5443 12.5443 12.5443 12.5443 13.1130 13.1130 13.1130 13.1130 13.2415 13.2415 13.2415 13.2415 14.6699 14.6699 14.6699 14.6699 14.8522 14.8522 14.8522 14.8522 15.4693 15.4693 15.4693 15.4693 17.5359 17.5359 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 0.0000 0.0000 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 ( 3735 PWs) bands (ev): -48.7243 -48.7243 -48.7092 -48.7092 -23.0421 -23.0421 -22.9901 -22.9901 -15.3814 -15.3814 -15.3364 -15.3364 -15.2866 -15.2866 -15.1045 -15.1045 -1.1685 -1.1685 -1.1650 -1.1650 -1.1481 -1.1481 -1.1464 -1.1464 -0.7150 -0.7150 -0.7112 -0.7112 -0.7101 -0.7101 -0.6976 -0.6976 -0.6959 -0.6959 -0.6820 -0.6820 3.8705 3.8705 6.4996 6.4996 8.6507 8.6507 9.2619 9.2619 9.3949 9.3949 9.5545 9.5545 9.7980 9.7980 9.8407 9.8407 9.9678 9.9678 10.1037 10.1037 10.2721 10.2721 10.4842 10.4842 10.7434 10.7434 11.5215 11.5215 12.2179 12.2179 12.9498 12.9498 13.2131 13.2131 13.2447 13.2447 14.2638 14.2638 15.2005 15.2005 16.1054 16.1054 16.2746 16.2746 16.8667 16.8667 17.0308 17.0308 17.1211 17.1212 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 0.0000 0.0000 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 0.1621 ( 3753 PWs) bands (ev): -48.7221 -48.7221 -48.7114 -48.7114 -23.0344 -23.0344 -22.9978 -22.9978 -15.3426 -15.3426 -15.3292 -15.3292 -15.2939 -15.2939 -15.1470 -15.1470 -1.1669 -1.1669 -1.1612 -1.1612 -1.1525 -1.1525 -1.1472 -1.1472 -0.7138 -0.7138 -0.7091 -0.7091 -0.7062 -0.7062 -0.6995 -0.6995 -0.6975 -0.6975 -0.6860 -0.6860 4.1211 4.1211 5.8268 5.8268 8.9833 8.9833 9.3940 9.3940 9.5106 9.5106 9.5341 9.5341 9.7347 9.7347 9.8090 9.8090 9.9989 9.9989 10.1254 10.1254 10.2152 10.2152 10.3793 10.3793 11.2478 11.2478 11.7490 11.7490 12.4503 12.4503 12.9204 12.9204 13.1385 13.1385 13.2519 13.2519 14.1997 14.1997 14.8166 14.8166 15.0558 15.0558 15.7900 15.7900 16.9159 16.9159 16.9813 16.9813 17.1654 17.1654 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 0.0000 0.0000 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 0.1650-0.3243 ( 3752 PWs) bands (ev): -48.7167 -48.7167 -48.7167 -48.7167 -23.0160 -23.0160 -23.0160 -23.0160 -15.3117 -15.3117 -15.3117 -15.3117 -15.2464 -15.2464 -15.2464 -15.2464 -1.1613 -1.1613 -1.1613 -1.1613 -1.1524 -1.1524 -1.1524 -1.1524 -0.7095 -0.7095 -0.7095 -0.7095 -0.7012 -0.7012 -0.7012 -0.7012 -0.6952 -0.6952 -0.6952 -0.6952 4.8270 4.8270 4.8270 4.8270 9.3104 9.3104 9.3104 9.3104 9.5770 9.5770 9.5770 9.5770 9.7262 9.7262 9.7262 9.7262 10.0920 10.0920 10.0920 10.0920 10.2183 10.2183 10.2183 10.2183 12.2341 12.2341 12.2341 12.2341 12.6638 12.6638 12.6638 12.6638 12.9606 12.9606 12.9606 12.9606 14.3781 14.3781 14.3781 14.3781 14.8927 14.8927 14.8927 14.8927 16.2390 16.2390 16.2390 16.2390 18.1508 18.1508 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 0.0000 0.0000 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 ( 3759 PWs) bands (ev): -48.7240 -48.7240 -48.7090 -48.7090 -23.0443 -23.0443 -22.9932 -22.9932 -15.3822 -15.3822 -15.3503 -15.3503 -15.2979 -15.2979 -15.1083 -15.1083 -1.1649 -1.1649 -1.1577 -1.1577 -1.1525 -1.1525 -1.1491 -1.1491 -0.7145 -0.7145 -0.7066 -0.7066 -0.7022 -0.7022 -0.6994 -0.6994 -0.6930 -0.6930 -0.6875 -0.6875 4.6488 4.6488 6.5641 6.5641 9.0315 9.0315 9.1141 9.1141 9.3958 9.3958 9.6342 9.6342 9.8922 9.8922 9.9262 9.9262 10.0354 10.0354 10.2324 10.2324 10.2671 10.2671 10.3791 10.3791 10.7790 10.7790 10.9485 10.9485 11.8786 11.8786 12.1867 12.1867 12.4603 12.4603 12.8599 12.8599 13.2784 13.2784 15.4156 15.4156 15.6296 15.6296 15.8215 15.8215 16.3571 16.3571 16.9178 16.9178 16.9686 16.9686 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 0.9999 0.9999 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 0.1621 ( 3755 PWs) bands (ev): -48.7218 -48.7218 -48.7112 -48.7112 -23.0366 -23.0366 -23.0005 -23.0005 -15.3443 -15.3443 -15.3427 -15.3427 -15.3050 -15.3050 -15.1499 -15.1499 -1.1643 -1.1643 -1.1580 -1.1580 -1.1531 -1.1531 -1.1484 -1.1484 -0.7141 -0.7141 -0.7078 -0.7078 -0.7013 -0.7013 -0.6978 -0.6978 -0.6942 -0.6942 -0.6876 -0.6876 4.8705 4.8705 6.2023 6.2023 8.7933 8.7933 9.1088 9.1088 9.6490 9.6490 9.7218 9.7218 9.8319 9.8319 9.8845 9.8845 10.0674 10.0674 10.2279 10.2279 10.2832 10.2832 10.5034 10.5034 10.5924 10.5924 11.3010 11.3010 11.8974 11.8974 12.2784 12.2784 12.4820 12.4820 13.0636 13.0636 13.6328 13.6328 14.5015 14.5015 15.3848 15.3848 15.6848 15.6848 16.4823 16.4823 17.1331 17.1331 17.7791 17.7791 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 0.0000 0.0000 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 0.3299-0.3243 ( 3738 PWs) bands (ev): -48.7165 -48.7165 -48.7165 -48.7165 -23.0183 -23.0183 -23.0183 -23.0183 -15.3247 -15.3247 -15.3247 -15.3247 -15.2478 -15.2478 -15.2478 -15.2478 -1.1615 -1.1615 -1.1615 -1.1615 -1.1501 -1.1501 -1.1501 -1.1501 -0.7113 -0.7113 -0.7113 -0.7113 -0.6992 -0.6992 -0.6992 -0.6992 -0.6906 -0.6906 -0.6906 -0.6906 5.4681 5.4681 5.4681 5.4681 8.9192 8.9192 8.9192 8.9192 9.7350 9.7350 9.7350 9.7350 9.8216 9.8216 9.8216 9.8216 10.1471 10.1471 10.1471 10.1471 10.3643 10.3643 10.3643 10.3643 10.9732 10.9732 10.9732 10.9732 12.4371 12.4371 12.4371 12.4371 12.9621 12.9621 12.9621 12.9621 13.8097 13.8097 13.8097 13.8097 15.2514 15.2514 15.2514 15.2514 16.7826 16.7826 16.7826 16.7826 17.7479 17.7479 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 0.0000 0.0000 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 ( 3742 PWs) bands (ev): -48.7238 -48.7238 -48.7087 -48.7087 -23.0458 -23.0458 -22.9953 -22.9953 -15.3830 -15.3830 -15.3613 -15.3613 -15.3065 -15.3065 -15.1109 -15.1109 -1.1641 -1.1641 -1.1566 -1.1566 -1.1506 -1.1506 -1.1495 -1.1495 -0.7160 -0.7160 -0.7050 -0.7050 -0.7038 -0.7038 -0.6947 -0.6947 -0.6883 -0.6883 -0.6872 -0.6872 5.7724 5.7724 6.5421 6.5421 7.9090 7.9090 9.3977 9.3977 9.6213 9.6213 9.9135 9.9135 9.9673 9.9673 10.0326 10.0326 10.1403 10.1403 10.1907 10.1907 10.2380 10.2380 10.3469 10.3469 10.5457 10.5457 10.9691 10.9691 11.4313 11.4313 11.6848 11.6848 12.5318 12.5318 12.6764 12.6764 12.7338 12.7338 15.0441 15.0441 15.4381 15.4381 15.6742 15.6742 16.0800 16.0800 16.5735 16.5735 16.9306 16.9306 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 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 0.1621 ( 3760 PWs) bands (ev): -48.7216 -48.7216 -48.7110 -48.7110 -23.0383 -23.0383 -23.0027 -23.0027 -15.3537 -15.3537 -15.3466 -15.3466 -15.3129 -15.3129 -15.1522 -15.1522 -1.1627 -1.1627 -1.1575 -1.1575 -1.1509 -1.1509 -1.1497 -1.1497 -0.7147 -0.7147 -0.7081 -0.7081 -0.7022 -0.7022 -0.6949 -0.6949 -0.6912 -0.6912 -0.6840 -0.6840 5.9299 5.9299 6.5016 6.5016 7.9799 7.9799 8.9039 8.9039 9.7450 9.7450 9.8839 9.8839 9.9667 9.9667 9.9980 9.9980 10.1188 10.1188 10.1795 10.1795 10.2480 10.2480 10.3309 10.3309 10.5162 10.5162 10.6268 10.6268 11.5818 11.5818 12.4328 12.4328 12.4643 12.4643 12.9086 12.9086 13.0661 13.0661 14.5797 14.5797 15.5492 15.5492 15.7219 15.7219 15.9991 15.9991 16.3860 16.3860 17.1912 17.1914 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 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 0.4949-0.3243 ( 3748 PWs) bands (ev): -48.7163 -48.7163 -48.7163 -48.7163 -23.0203 -23.0203 -23.0203 -23.0203 -15.3354 -15.3354 -15.3354 -15.3354 -15.2488 -15.2488 -15.2488 -15.2488 -1.1598 -1.1598 -1.1598 -1.1598 -1.1503 -1.1503 -1.1503 -1.1503 -0.7113 -0.7113 -0.7113 -0.7113 -0.7002 -0.7002 -0.7002 -0.7002 -0.6856 -0.6856 -0.6856 -0.6856 6.2730 6.2730 6.2730 6.2730 8.2914 8.2914 8.2914 8.2914 9.7873 9.7873 9.7873 9.7873 9.9805 9.9805 9.9805 9.9805 10.1453 10.1453 10.1453 10.1453 10.2915 10.2915 10.2915 10.2915 10.4995 10.4995 10.4995 10.4995 11.9868 11.9868 11.9868 11.9868 13.2660 13.2660 13.2660 13.2660 13.6174 13.6174 13.6174 13.6174 15.7393 15.7393 15.7393 15.7393 16.0977 16.0977 16.0977 16.0977 17.2420 17.2420 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 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 ( 3757 PWs) bands (ev): -48.7241 -48.7241 -48.7090 -48.7090 -23.0437 -23.0437 -22.9924 -22.9924 -15.3819 -15.3819 -15.3464 -15.3464 -15.2948 -15.2948 -15.1074 -15.1074 -1.1646 -1.1646 -1.1610 -1.1610 -1.1510 -1.1510 -1.1488 -1.1488 -0.7122 -0.7122 -0.7096 -0.7096 -0.7051 -0.7051 -0.6987 -0.6987 -0.6928 -0.6928 -0.6876 -0.6876 4.3965 4.3965 6.5526 6.5526 9.0004 9.0004 9.2997 9.2997 9.3206 9.3206 9.5571 9.5571 9.8704 9.8704 9.9010 9.9010 10.0064 10.0064 10.2115 10.2115 10.2734 10.2734 10.4948 10.4948 10.7081 10.7081 11.0657 11.0657 11.8810 11.8810 12.0232 12.0232 12.7811 12.7811 13.1578 13.1578 13.5143 13.5143 15.4908 15.4908 15.6339 15.6339 16.0357 16.0357 16.5713 16.5713 16.7609 16.7609 16.8786 16.8786 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 0.0002 0.0002 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 0.1621 ( 3744 PWs) bands (ev): -48.7219 -48.7219 -48.7112 -48.7112 -23.0359 -23.0359 -22.9997 -22.9997 -15.3435 -15.3435 -15.3389 -15.3389 -15.3021 -15.3021 -15.1491 -15.1491 -1.1646 -1.1646 -1.1584 -1.1584 -1.1539 -1.1539 -1.1478 -1.1478 -0.7131 -0.7131 -0.7079 -0.7079 -0.7030 -0.7030 -0.6984 -0.6984 -0.6939 -0.6939 -0.6890 -0.6890 4.6283 4.6283 6.0939 6.0939 8.8801 8.8801 9.2850 9.2850 9.5542 9.5542 9.6751 9.6751 9.8116 9.8116 9.8686 9.8686 10.0349 10.0349 10.2222 10.2222 10.2471 10.2471 10.4843 10.4843 10.8830 10.8830 11.4954 11.4954 11.7511 11.7511 12.0744 12.0744 12.7804 12.7804 13.2791 13.2791 13.7622 13.7622 14.8318 14.8318 15.1729 15.1729 15.5712 15.5712 16.6833 16.6833 17.2163 17.2163 17.6539 17.6539 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 0.9998 0.9998 0.0000 0.0000 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 0.2474-0.3243 ( 3740 PWs) bands (ev): -48.7165 -48.7165 -48.7165 -48.7165 -23.0176 -23.0176 -23.0176 -23.0176 -15.3211 -15.3211 -15.3209 -15.3209 -15.2476 -15.2476 -15.2475 -15.2475 -1.1627 -1.1627 -1.1604 -1.1604 -1.1520 -1.1520 -1.1491 -1.1491 -0.7126 -0.7126 -0.7088 -0.7088 -0.6987 -0.6987 -0.6984 -0.6984 -0.6952 -0.6952 -0.6912 -0.6912 5.2621 5.2621 5.2671 5.2671 9.0671 9.0671 9.0988 9.0988 9.6222 9.6222 9.7046 9.7046 9.7853 9.7853 9.8417 9.8417 10.1136 10.1136 10.1253 10.1253 10.3309 10.3309 10.3365 10.3365 11.3151 11.3151 11.3907 11.3907 12.2233 12.2233 12.2539 12.2539 12.9339 12.9339 12.9587 12.9587 14.3264 14.3264 14.4058 14.4058 14.7811 14.7811 14.8361 14.8361 16.8979 16.8979 16.9832 16.9832 17.6244 17.6244 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 0.0000 0.0000 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 ( 3756 PWs) bands (ev): -48.7238 -48.7238 -48.7088 -48.7088 -23.0455 -23.0455 -22.9949 -22.9949 -15.3826 -15.3826 -15.3586 -15.3586 -15.3050 -15.3050 -15.1107 -15.1107 -1.1616 -1.1616 -1.1567 -1.1567 -1.1539 -1.1539 -1.1496 -1.1496 -0.7119 -0.7119 -0.7073 -0.7073 -0.7029 -0.7029 -0.6968 -0.6968 -0.6900 -0.6900 -0.6886 -0.6886 5.3610 5.3610 6.6275 6.6275 8.6097 8.6097 9.2640 9.2640 9.4143 9.4143 9.7794 9.7794 9.9022 9.9022 10.0256 10.0256 10.0662 10.0662 10.2641 10.2641 10.2720 10.2720 10.3395 10.3395 10.7037 10.7037 10.8685 10.8685 11.3212 11.3212 11.4634 11.4634 12.1810 12.1810 12.7594 12.7594 13.5419 13.5419 15.2467 15.2467 15.6181 15.6181 15.9262 15.9262 16.0479 16.0479 16.7574 16.7574 17.0506 17.0506 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 0.0000 0.0000 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 0.1621 ( 3742 PWs) bands (ev): -48.7216 -48.7216 -48.7110 -48.7110 -23.0379 -23.0379 -23.0021 -23.0021 -15.3509 -15.3509 -15.3451 -15.3451 -15.3120 -15.3120 -15.1519 -15.1519 -1.1614 -1.1614 -1.1576 -1.1576 -1.1532 -1.1532 -1.1488 -1.1488 -0.7120 -0.7120 -0.7081 -0.7081 -0.7019 -0.7019 -0.6948 -0.6948 -0.6928 -0.6928 -0.6871 -0.6871 5.5468 5.5468 6.4683 6.4683 8.5885 8.5885 8.9236 8.9236 9.6963 9.6963 9.7897 9.7897 9.8753 9.8753 10.0191 10.0191 10.0783 10.0783 10.2197 10.2197 10.2917 10.2917 10.3496 10.3496 10.5631 10.5631 10.6787 10.6787 11.4965 11.4965 11.6776 11.6776 12.4122 12.4122 13.1674 13.1674 13.5588 13.5588 14.7334 14.7334 15.4171 15.4171 15.8126 15.8126 15.9988 15.9988 16.8573 16.8573 17.3512 17.3512 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 0.0000 0.0000 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 0.4124-0.3243 ( 3748 PWs) bands (ev): -48.7163 -48.7163 -48.7163 -48.7163 -23.0198 -23.0198 -23.0198 -23.0198 -15.3328 -15.3328 -15.3324 -15.3324 -15.2491 -15.2491 -15.2490 -15.2490 -1.1613 -1.1613 -1.1585 -1.1585 -1.1524 -1.1524 -1.1484 -1.1484 -0.7124 -0.7124 -0.7086 -0.7086 -0.6989 -0.6989 -0.6985 -0.6985 -0.6906 -0.6906 -0.6877 -0.6877 5.9994 5.9994 6.0237 6.0237 8.6759 8.6759 8.6826 8.6826 9.7299 9.7299 9.7640 9.7640 9.9421 9.9421 9.9839 9.9839 10.1418 10.1418 10.1857 10.1857 10.3227 10.3227 10.3782 10.3782 10.4932 10.4932 10.4962 10.4962 11.6513 11.6513 11.6718 11.6718 13.2175 13.2175 13.2282 13.2282 13.8211 13.8211 13.8699 13.8699 15.5226 15.5226 15.5424 15.5424 16.2546 16.2546 16.2814 16.2814 17.7876 17.7876 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 0.0000 0.0000 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 ( 3754 PWs) bands (ev): -48.7237 -48.7237 -48.7087 -48.7087 -23.0462 -23.0462 -22.9962 -22.9962 -15.3828 -15.3828 -15.3643 -15.3643 -15.3093 -15.3093 -15.1121 -15.1121 -1.1618 -1.1618 -1.1573 -1.1573 -1.1519 -1.1519 -1.1491 -1.1491 -0.7134 -0.7134 -0.7079 -0.7079 -0.7007 -0.7007 -0.6964 -0.6964 -0.6881 -0.6881 -0.6872 -0.6872 6.3496 6.3496 6.4350 6.4350 7.8269 7.8269 9.5312 9.5312 9.5734 9.5734 9.6565 9.6565 9.9325 9.9325 10.0182 10.0182 10.0992 10.0992 10.1513 10.1513 10.2778 10.2778 10.3273 10.3273 10.5073 10.5073 10.6449 10.6449 11.3631 11.3631 11.8325 11.8325 12.0687 12.0687 12.2265 12.2265 13.7491 13.7491 15.1241 15.1241 15.4719 15.4719 15.5765 15.5765 16.0506 16.0506 16.4057 16.4057 16.8164 16.8164 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 0.0000 0.0000 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 0.1621 ( 3762 PWs) bands (ev): -48.7215 -48.7215 -48.7109 -48.7109 -23.0388 -23.0388 -23.0033 -23.0033 -15.3565 -15.3565 -15.3461 -15.3461 -15.3162 -15.3162 -15.1532 -15.1532 -1.1607 -1.1607 -1.1571 -1.1571 -1.1526 -1.1526 -1.1493 -1.1493 -0.7123 -0.7123 -0.7081 -0.7081 -0.7017 -0.7017 -0.6948 -0.6948 -0.6920 -0.6920 -0.6847 -0.6847 6.4287 6.4287 6.4985 6.4985 7.9232 7.9232 8.9763 8.9763 9.6795 9.6795 9.7870 9.7870 9.8782 9.8782 10.0080 10.0080 10.0597 10.0597 10.1557 10.1557 10.2643 10.2643 10.3267 10.3267 10.4785 10.4785 10.5416 10.5416 11.3536 11.3536 11.5431 11.5431 12.6449 12.6449 12.8263 12.8263 13.7199 13.7199 14.6354 14.6354 15.3030 15.3030 15.8417 15.8417 15.9919 15.9919 16.4615 16.4615 17.0460 17.0460 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 0.0000 0.0000 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 0.5774-0.3243 ( 3748 PWs) bands (ev): -48.7162 -48.7162 -48.7162 -48.7162 -23.0208 -23.0208 -23.0208 -23.0208 -15.3380 -15.3380 -15.3375 -15.3375 -15.2498 -15.2498 -15.2496 -15.2496 -1.1592 -1.1592 -1.1573 -1.1573 -1.1530 -1.1530 -1.1494 -1.1494 -0.7111 -0.7111 -0.7078 -0.7078 -0.7008 -0.7008 -0.6997 -0.6997 -0.6874 -0.6874 -0.6858 -0.6858 6.5100 6.5100 6.5688 6.5688 8.2612 8.2612 8.3281 8.3281 9.7674 9.7674 9.7728 9.7728 9.9315 9.9315 9.9405 9.9405 10.0385 10.0385 10.1299 10.1299 10.2932 10.2932 10.3015 10.3015 10.4540 10.4540 10.4863 10.4863 11.3854 11.3854 11.3878 11.3878 13.3953 13.3953 13.4304 13.4304 13.6682 13.6682 13.6779 13.6779 15.6414 15.6414 15.6624 15.6624 16.1449 16.1449 16.2070 16.2070 17.7226 17.7226 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 0.5630 0.5630 0.0891 0.0891 0.0000 0.0000 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 ( 3755 PWs) bands (ev): -48.7237 -48.7237 -48.7086 -48.7086 -23.0463 -23.0463 -22.9965 -22.9965 -15.3824 -15.3824 -15.3653 -15.3653 -15.3109 -15.3109 -15.1128 -15.1128 -1.1590 -1.1590 -1.1560 -1.1560 -1.1548 -1.1548 -1.1499 -1.1499 -0.7096 -0.7096 -0.7061 -0.7061 -0.7031 -0.7031 -0.6987 -0.6987 -0.6880 -0.6880 -0.6877 -0.6877 6.2900 6.2900 6.6903 6.6903 8.4663 8.4663 8.8292 8.8292 9.3924 9.3924 9.7043 9.7043 9.8819 9.8819 9.9555 9.9555 10.0900 10.0900 10.1779 10.1779 10.3360 10.3360 10.3687 10.3687 10.4848 10.4848 10.6465 10.6465 10.6846 10.6846 11.8948 11.8948 12.2262 12.2262 12.3712 12.3712 14.0629 14.0629 15.2641 15.2641 15.6537 15.6537 15.6699 15.6699 15.7761 15.7761 16.2211 16.2211 17.1308 17.1308 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 0.0000 0.0000 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 0.1621 ( 3740 PWs) bands (ev): -48.7215 -48.7215 -48.7108 -48.7108 -23.0388 -23.0388 -23.0035 -23.0035 -15.3574 -15.3574 -15.3447 -15.3447 -15.3185 -15.3185 -15.1537 -15.1537 -1.1585 -1.1585 -1.1559 -1.1559 -1.1545 -1.1545 -1.1498 -1.1498 -0.7101 -0.7101 -0.7042 -0.7042 -0.7028 -0.7028 -0.6983 -0.6983 -0.6899 -0.6899 -0.6873 -0.6873 6.3912 6.3912 6.6937 6.6937 8.5877 8.5877 8.7259 8.7259 9.4137 9.4137 9.7023 9.7023 9.7885 9.7885 9.9236 9.9236 10.0680 10.0680 10.1594 10.1594 10.3000 10.3000 10.3651 10.3651 10.4346 10.4346 10.5590 10.5590 10.7040 10.7040 11.6319 11.6319 12.5735 12.5735 12.7562 12.7562 14.1377 14.1377 14.6989 14.6989 15.0251 15.0251 15.9236 15.9236 16.0304 16.0304 16.8157 16.8157 17.0028 17.0028 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 0.0000 0.0000 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 0.4949-0.3243 ( 3718 PWs) bands (ev): -48.7162 -48.7162 -48.7162 -48.7162 -23.0208 -23.0208 -23.0208 -23.0208 -15.3386 -15.3386 -15.3379 -15.3379 -15.2505 -15.2505 -15.2502 -15.2502 -1.1580 -1.1580 -1.1558 -1.1558 -1.1542 -1.1542 -1.1496 -1.1496 -0.7091 -0.7091 -0.7060 -0.7060 -0.6996 -0.6996 -0.6986 -0.6986 -0.6909 -0.6909 -0.6875 -0.6875 6.5540 6.5540 6.6406 6.6406 8.5838 8.5838 8.6944 8.6944 9.6254 9.6254 9.7036 9.7036 9.7539 9.7539 9.7642 9.7642 10.0565 10.0565 10.1310 10.1310 10.2809 10.2809 10.3422 10.3422 10.4007 10.4007 10.4788 10.4788 10.9510 10.9510 10.9800 10.9800 13.4083 13.4083 13.4547 13.4547 13.7306 13.7306 13.7507 13.7507 15.4315 15.4315 15.4461 15.4461 16.4572 16.4572 16.4853 16.4853 17.6328 17.6353 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 0.3321 0.3321 0.0162 0.0162 0.0000 0.0000 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 13.3988 ev ! total energy = -837.98843911 Ry Harris-Foulkes estimate = -837.98843912 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -277.05261701 Ry hartree contribution = 212.88856076 Ry xc contribution = -259.37608389 Ry ewald contribution = -514.44819407 Ry smearing contrib. (-TS) = -0.00010491 Ry convergence has been achieved in 9 iterations Writing output data file HfGaCu.save init_run : 1.70s CPU 1.84s WALL ( 1 calls) electrons : 41.63s CPU 42.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.40s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.61s CPU 35.30s WALL ( 10 calls) sum_band : 6.06s CPU 6.15s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.98s CPU 0.99s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 504 calls) cegterg : 32.98s CPU 33.57s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.66s WALL ( 240 calls) addusdens : 0.55s CPU 0.56s WALL ( 10 calls) Called by *egterg: h_psi : 19.15s CPU 19.61s WALL ( 930 calls) s_psi : 2.06s CPU 2.07s WALL ( 930 calls) g_psi : 0.06s CPU 0.04s WALL ( 666 calls) cdiaghg : 9.49s CPU 9.55s WALL ( 882 calls) cegterg:over : 1.25s CPU 1.22s WALL ( 666 calls) cegterg:upda : 0.77s CPU 0.88s WALL ( 666 calls) cegterg:last : 0.30s CPU 0.37s WALL ( 240 calls) cdiaghg:chol : 0.49s CPU 0.57s WALL ( 882 calls) cdiaghg:inve : 0.36s CPU 0.38s WALL ( 882 calls) cdiaghg:para : 0.65s CPU 0.69s WALL ( 1764 calls) Called by h_psi: h_psi:vloc : 14.65s CPU 15.19s WALL ( 930 calls) h_psi:vnl : 4.44s CPU 4.35s WALL ( 930 calls) add_vuspsi : 2.36s CPU 2.45s WALL ( 930 calls) General routines calbec : 2.78s CPU 2.60s WALL ( 1170 calls) fft : 0.08s CPU 0.08s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 16.37s CPU 17.02s WALL ( 254968 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 6.54s CPU 6.81s WALL ( 255352 calls) PWSCF : 47.83s CPU 50.21s WALL This run was terminated on: 17:43:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=