Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57:54 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 20 5 1132 562 85 Max 33 21 6 1139 573 92 Sum 1159 745 211 40847 20405 3197 bravais-lattice index = 14 lattice parameter (alat) = 7.3057 a.u. unit-cell volume = 427.2170 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.305681 celldm(2)= 1.000000 celldm(3)= 1.265132 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 1.265132 ) 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 0.790431 ) PseudoPot. # 1 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 F 7.00 18.99840 F( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -0.6325660 ) 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 ) ( 0.6325660 ) 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 ) ( -0.6325660 ) 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 ) ( -0.6325660 ) 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 ) ( 0.6325660 ) 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 ) ( 0.6325660 ) 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 ) ( 0.6325660 ) 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 ) ( -0.6325660 ) 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 ) ( 0.6325660 ) 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 ) ( 0.6325660 ) 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 ) ( -0.6325660 ) 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 ) ( -0.6325660 ) 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1580863), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3161726), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1580863), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3161726), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1580863), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3161726), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1580863), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3161726), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1580863), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3161726), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1580863), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3161726), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1580863), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3161726), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1580863), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3161726), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 40847 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 20405 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 150, 58) NL pseudopotentials 0.14 Mb ( 75, 124) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1134) G-vector shells 0.00 Mb ( 532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 150, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.98480, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 22.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 5.4 secs total energy = -335.81800201 Ry Harris-Foulkes estimate = -336.26020335 Ry estimated scf accuracy < 0.60172957 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 3.5 total cpu time spent up to now is 8.0 secs total energy = -335.97189158 Ry Harris-Foulkes estimate = -336.24823405 Ry estimated scf accuracy < 0.54910065 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.0 secs total energy = -336.09011774 Ry Harris-Foulkes estimate = -336.09013825 Ry estimated scf accuracy < 0.00318676 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-06, avg # of iterations = 4.7 total cpu time spent up to now is 13.4 secs total energy = -336.09194047 Ry Harris-Foulkes estimate = -336.09212124 Ry estimated scf accuracy < 0.00041153 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs total energy = -336.09199974 Ry Harris-Foulkes estimate = -336.09201071 Ry estimated scf accuracy < 0.00004171 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 1.7 total cpu time spent up to now is 17.2 secs total energy = -336.09199887 Ry Harris-Foulkes estimate = -336.09200156 Ry estimated scf accuracy < 0.00001276 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.1 secs total energy = -336.09199998 Ry Harris-Foulkes estimate = -336.09200005 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 21.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2523 PWs) bands (ev): -21.2006 -21.2006 -20.6635 -20.6635 -11.8042 -11.8042 -11.6760 -11.6760 -10.3157 -10.3157 -10.2495 -10.2495 -4.1948 -4.1948 -3.4385 -3.4385 -3.2407 -3.2407 -2.9159 -2.9159 -2.3968 -2.3968 -2.1519 -2.1519 5.4216 5.4216 5.4487 5.4487 6.7596 6.7596 6.8201 6.8201 6.8653 6.8653 6.9484 6.9484 7.6038 7.6038 8.0027 8.0027 8.0394 8.0394 9.1517 9.1517 9.2593 9.2593 10.1320 10.1320 17.2750 17.2750 17.3018 17.3018 18.2525 18.2525 20.8118 20.8118 21.0526 21.0527 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 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 0.1581 ( 2565 PWs) bands (ev): -21.1498 -21.1498 -20.7149 -20.7149 -11.8479 -11.8479 -11.7299 -11.7299 -10.2914 -10.2914 -10.2184 -10.2184 -4.0611 -4.0611 -3.4704 -3.4704 -3.1084 -3.1084 -2.8653 -2.8653 -2.4447 -2.4447 -2.1628 -2.1628 5.4711 5.4711 5.4997 5.4997 6.4722 6.4722 6.5510 6.5510 6.6493 6.6493 6.9890 6.9890 7.3701 7.3701 8.2625 8.2625 8.3231 8.3231 9.1036 9.1036 9.2105 9.2105 9.7613 9.7613 17.7228 17.7228 17.7548 17.7548 19.1006 19.1006 21.0867 21.0867 21.3518 21.3519 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 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 0.3162 ( 2565 PWs) bands (ev): -21.0159 -21.0159 -20.8495 -20.8495 -11.8892 -11.8892 -11.8365 -11.8365 -10.2347 -10.2347 -10.1963 -10.1963 -3.7975 -3.7975 -3.5860 -3.5860 -2.7333 -2.7333 -2.7273 -2.7273 -2.5722 -2.5722 -2.3227 -2.3227 5.6525 5.6525 5.6878 5.6878 6.0050 6.0050 6.0558 6.0558 6.3124 6.3124 6.5602 6.5602 7.8995 7.8995 8.6625 8.6625 8.7466 8.7466 8.8605 8.8605 8.9630 8.9630 9.0492 9.0492 18.9385 18.9385 18.9817 18.9817 20.5259 20.5259 20.5673 20.5673 21.0305 21.0305 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 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 ( 2570 PWs) bands (ev): -21.1523 -21.1523 -20.6613 -20.6613 -11.8888 -11.8888 -11.7719 -11.7719 -10.3832 -10.3832 -10.2168 -10.2168 -4.1955 -4.1955 -3.4656 -3.4656 -3.2520 -3.2520 -2.8559 -2.8559 -2.3443 -2.3443 -2.1801 -2.1801 5.6833 5.6833 5.8043 5.8043 6.1188 6.1188 6.9275 6.9275 6.9511 6.9511 7.4774 7.4774 7.6446 7.6446 7.9593 7.9593 8.1670 8.1670 8.7810 8.7810 9.1300 9.1300 10.0994 10.0994 17.4794 17.4794 17.7497 17.7497 18.5354 18.5354 20.4423 20.4423 21.2711 21.2711 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 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 0.1581 ( 2547 PWs) bands (ev): -21.1050 -21.1050 -20.7074 -20.7074 -11.9310 -11.9310 -11.8243 -11.8243 -10.3534 -10.3534 -10.2021 -10.2021 -4.0580 -4.0580 -3.4791 -3.4791 -3.1225 -3.1225 -2.8122 -2.8122 -2.3974 -2.3974 -2.1889 -2.1889 5.7273 5.7273 5.8255 5.8255 6.1729 6.1729 6.6341 6.6341 6.6645 6.6645 7.1774 7.1774 7.5282 7.5282 8.2293 8.2293 8.4164 8.4164 8.7335 8.7335 9.0836 9.0836 9.7930 9.7930 17.8949 17.8949 18.0728 18.0728 19.4201 19.4201 20.6506 20.6506 21.5058 21.5058 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 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 0.3162 ( 2540 PWs) bands (ev): -20.9815 -20.9815 -20.8293 -20.8293 -11.9738 -11.9738 -11.9264 -11.9264 -10.2796 -10.2796 -10.2126 -10.2126 -3.7863 -3.7863 -3.5740 -3.5740 -2.7748 -2.7748 -2.6656 -2.6656 -2.5384 -2.5384 -2.3284 -2.3284 5.8834 5.8834 5.9028 5.9028 6.0772 6.0772 6.2228 6.2228 6.3377 6.3377 6.5811 6.5811 7.8318 7.8318 8.4485 8.4485 8.6287 8.6287 8.7864 8.7864 8.9238 8.9238 9.1914 9.1914 19.0027 19.0027 19.0451 19.0451 20.1950 20.1950 20.5368 20.5368 21.3435 21.3435 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 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 ( 2544 PWs) bands (ev): -21.0304 -21.0304 -20.6671 -20.6671 -12.0868 -12.0868 -11.9575 -11.9575 -10.5552 -10.5552 -10.1418 -10.1418 -4.1975 -4.1975 -3.5310 -3.5310 -3.2683 -3.2683 -2.6702 -2.6702 -2.3867 -2.3867 -2.1193 -2.1193 5.8441 5.8441 6.3210 6.3210 6.5987 6.5987 6.8859 6.8859 7.2315 7.2315 7.2889 7.2889 7.8272 7.8272 7.8955 7.8955 8.2408 8.2408 8.5232 8.5232 8.8767 8.8767 10.0224 10.0224 17.9183 17.9183 18.4314 18.4314 19.1416 19.1416 19.7796 19.7796 21.2260 21.2260 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 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 0.1581 ( 2543 PWs) bands (ev): -20.9936 -20.9936 -20.6993 -20.6993 -12.1213 -12.1213 -12.0121 -12.0121 -10.5118 -10.5118 -10.1671 -10.1671 -4.0588 -4.0588 -3.5024 -3.5024 -3.1686 -3.1686 -2.6173 -2.6173 -2.4081 -2.4081 -2.1437 -2.1437 5.9798 5.9798 6.3424 6.3424 6.4323 6.4323 6.6412 6.6412 6.9298 6.9298 7.0172 7.0172 7.9566 7.9566 8.0939 8.0939 8.2486 8.2486 8.5867 8.5867 8.8405 8.8405 9.7422 9.7422 18.2548 18.2548 18.5783 18.5783 19.9307 19.9307 20.0320 20.0320 21.0234 21.0234 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 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 0.3162 ( 2539 PWs) bands (ev): -20.8992 -20.8992 -20.7865 -20.7865 -12.1586 -12.1586 -12.1140 -12.1140 -10.3956 -10.3956 -10.2583 -10.2583 -3.7851 -3.7851 -3.5680 -3.5680 -2.8491 -2.8491 -2.5772 -2.5772 -2.4213 -2.4213 -2.2377 -2.2377 5.9965 5.9965 6.1610 6.1610 6.3802 6.3802 6.4593 6.4593 6.5618 6.5618 6.6892 6.6892 8.0895 8.0895 8.2463 8.2463 8.4576 8.4576 8.7125 8.7125 8.7471 8.7471 9.1475 9.1475 19.1274 19.1274 19.2049 19.2049 19.7771 19.7771 20.5074 20.5074 21.2269 21.2269 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 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 ( 2572 PWs) bands (ev): -20.9029 -20.9029 -20.6992 -20.6992 -12.2621 -12.2621 -12.0711 -12.0711 -10.7084 -10.7084 -10.0802 -10.0802 -4.2068 -4.2068 -3.5218 -3.5218 -3.3787 -3.3787 -2.5118 -2.5118 -2.3668 -2.3668 -2.0687 -2.0687 5.8186 5.8186 6.8855 6.8855 6.9517 6.9517 7.0152 7.0152 7.1224 7.1224 7.4193 7.4193 7.7194 7.7194 7.7433 7.7433 8.3082 8.3082 8.5387 8.5387 8.8653 8.8653 9.9561 9.9561 18.2608 18.2608 18.2807 18.2807 19.1412 19.1412 19.6691 19.6691 20.9297 20.9297 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 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 0.1581 ( 2551 PWs) bands (ev): -20.8799 -20.8799 -20.7148 -20.7148 -12.2866 -12.2866 -12.1330 -12.1330 -10.6527 -10.6527 -10.1405 -10.1405 -4.0745 -4.0745 -3.4913 -3.4913 -3.2481 -3.2481 -2.5191 -2.5191 -2.3240 -2.3240 -2.0764 -2.0764 5.9390 5.9390 6.4925 6.4925 6.6327 6.6327 6.8825 6.8825 7.0355 7.0355 7.2863 7.2863 7.9235 7.9235 7.9590 7.9590 8.4165 8.4165 8.5179 8.5179 8.8224 8.8224 9.6637 9.6637 18.4727 18.4727 18.5513 18.5513 19.5171 19.5171 20.4124 20.4124 20.5733 20.5733 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 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 0.3162 ( 2544 PWs) bands (ev): -20.8231 -20.8231 -20.7598 -20.7598 -12.3073 -12.3073 -12.2491 -12.2491 -10.4998 -10.4998 -10.3019 -10.3019 -3.8070 -3.8070 -3.5748 -3.5748 -2.8875 -2.8875 -2.6084 -2.6084 -2.2070 -2.2070 -2.1046 -2.1046 5.8497 5.8497 5.9858 5.9858 6.3759 6.3759 6.6660 6.6660 7.0351 7.0351 7.1301 7.1301 8.2357 8.2357 8.3181 8.3181 8.4324 8.4324 8.5930 8.5930 8.7238 8.7238 9.0064 9.0064 19.1062 19.1062 19.3401 19.3401 19.8911 19.8911 20.3507 20.3507 20.4793 20.4793 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 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 ( 2560 PWs) bands (ev): -21.0668 -21.0668 -20.6632 -20.6632 -12.0162 -12.0162 -11.9198 -11.9198 -10.5137 -10.5137 -10.1629 -10.1629 -4.1821 -4.1821 -3.4992 -3.4992 -3.2457 -3.2457 -2.7749 -2.7749 -2.3928 -2.3928 -2.1092 -2.1092 5.8277 5.8277 6.1828 6.1828 6.3962 6.3962 6.8799 6.8799 7.1143 7.1143 7.3081 7.3081 7.9832 7.9832 8.0296 8.0296 8.2153 8.2153 8.3396 8.3396 8.9980 8.9980 10.0435 10.0435 17.5878 17.5878 18.5644 18.5644 18.9656 18.9656 20.0100 20.0100 21.1182 21.1183 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 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 0.1581 ( 2545 PWs) bands (ev): -21.0267 -21.0267 -20.6997 -20.6997 -12.0567 -12.0567 -11.9694 -11.9694 -10.4735 -10.4735 -10.1777 -10.1777 -4.0435 -4.0435 -3.4944 -3.4944 -3.1261 -3.1261 -2.7244 -2.7244 -2.4073 -2.4073 -2.1454 -2.1453 5.9257 5.9257 6.2330 6.2330 6.3204 6.3204 6.5391 6.5391 6.9565 6.9565 7.0204 7.0204 7.9078 7.9078 8.1638 8.1638 8.2900 8.2900 8.4926 8.4926 8.9642 8.9642 9.7606 9.7606 17.9591 17.9591 18.6756 18.6756 19.8932 19.8932 20.1287 20.1287 21.2473 21.2477 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 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 0.3162 ( 2546 PWs) bands (ev): -20.9230 -20.9230 -20.7978 -20.7978 -12.1025 -12.1025 -12.0638 -12.0638 -10.3677 -10.3677 -10.2480 -10.2480 -3.7850 -3.7850 -3.5508 -3.5508 -2.8143 -2.8143 -2.5925 -2.5925 -2.4819 -2.4819 -2.2768 -2.2768 6.0203 6.0203 6.1062 6.1062 6.1789 6.1789 6.3042 6.3042 6.6278 6.6278 6.7309 6.7309 7.9463 7.9463 8.1670 8.1670 8.5807 8.5807 8.7485 8.7485 8.8354 8.8354 9.1681 9.1681 18.9956 18.9956 19.2110 19.2110 19.8859 19.8859 20.4645 20.4645 21.6275 21.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2543 PWs) bands (ev): -20.9376 -20.9376 -20.6859 -20.6859 -12.1788 -12.1788 -12.0687 -12.0687 -10.7134 -10.7134 -10.0945 -10.0945 -4.1400 -4.1400 -3.5489 -3.5489 -3.2333 -3.2333 -2.6387 -2.6387 -2.5019 -2.5019 -1.9956 -1.9956 5.8620 5.8620 6.6188 6.6188 6.8037 6.8037 6.8480 6.8480 7.0811 7.0811 7.4563 7.4563 7.9395 7.9395 8.0230 8.0230 8.1782 8.1782 8.6555 8.6555 8.7622 8.7622 9.9671 9.9671 17.3987 17.3987 19.3464 19.3464 19.4741 19.4741 19.5850 19.5850 20.3860 20.3860 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 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 0.1581 ( 2559 PWs) bands (ev): -20.9105 -20.9105 -20.7064 -20.7064 -12.2127 -12.2127 -12.1209 -12.1209 -10.6573 -10.6573 -10.1513 -10.1513 -4.0124 -4.0124 -3.5151 -3.5151 -3.1206 -3.1206 -2.6165 -2.6165 -2.4506 -2.4506 -2.0241 -2.0241 5.9426 5.9426 6.3213 6.3213 6.5909 6.5909 6.6852 6.6852 6.9483 6.9483 7.4410 7.4410 7.9559 7.9559 8.1486 8.1486 8.3189 8.3189 8.6068 8.6068 8.7839 8.7839 9.6742 9.6742 17.7702 17.7702 19.2882 19.2882 19.8193 19.8193 20.2859 20.2859 20.4596 20.4596 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 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 0.3162 ( 2555 PWs) bands (ev): -20.8422 -20.8422 -20.7640 -20.7640 -12.2537 -12.2537 -12.2160 -12.2160 -10.5038 -10.5038 -10.3077 -10.3077 -3.7982 -3.7982 -3.5132 -3.5132 -2.8410 -2.8410 -2.6197 -2.6197 -2.3281 -2.3281 -2.0999 -2.0999 5.8070 5.8070 5.9385 5.9385 6.2666 6.2666 6.4307 6.4307 7.0691 7.0691 7.2792 7.2792 8.2046 8.2046 8.3168 8.3168 8.4818 8.4818 8.6393 8.6393 8.7350 8.7350 9.0231 9.0231 18.8024 18.8024 19.5204 19.5204 19.8543 19.8543 20.4638 20.4638 20.8981 20.8981 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 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 ( 2564 PWs) bands (ev): -20.8553 -20.8553 -20.7200 -20.7200 -12.2610 -12.2610 -12.1145 -12.1145 -10.8135 -10.8135 -10.0636 -10.0636 -4.1141 -4.1141 -3.5593 -3.5593 -3.2751 -3.2751 -2.6875 -2.6875 -2.3203 -2.3203 -2.0247 -2.0247 5.8802 5.8802 6.5628 6.5628 6.8808 6.8808 6.9006 6.9006 7.1414 7.1414 7.6874 7.6874 7.8735 7.8735 8.0177 8.0177 8.3857 8.3857 8.5388 8.5388 8.8470 8.8470 9.9306 9.9306 17.1839 17.1839 19.1324 19.1324 19.5036 19.5036 19.7395 19.7395 20.3312 20.3312 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 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 0.1581 ( 2560 PWs) bands (ev): -20.8385 -20.8385 -20.7288 -20.7288 -12.2894 -12.2894 -12.1715 -12.1715 -10.7490 -10.7490 -10.1409 -10.1409 -3.9968 -3.9968 -3.5148 -3.5148 -3.1450 -3.1450 -2.6659 -2.6659 -2.2842 -2.2842 -2.0226 -2.0226 5.8732 5.8732 6.3343 6.3343 6.5248 6.5248 6.6949 6.6949 7.2289 7.2289 7.6428 7.6428 7.9157 7.9157 8.0936 8.0936 8.5042 8.5042 8.5500 8.5500 8.8493 8.8493 9.6254 9.6254 17.5782 17.5782 19.4905 19.4905 19.5086 19.5086 20.2785 20.2785 20.5206 20.5206 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 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 0.3162 ( 2546 PWs) bands (ev): -20.7982 -20.7982 -20.7561 -20.7561 -12.3212 -12.3212 -12.2752 -12.2752 -10.5718 -10.5718 -10.3387 -10.3387 -3.8037 -3.8037 -3.4974 -3.4974 -2.8543 -2.8543 -2.6563 -2.6563 -2.2155 -2.2155 -2.0050 -2.0050 5.6406 5.6406 5.7714 5.7714 6.3563 6.3563 6.4806 6.4806 7.3521 7.3521 7.5294 7.5294 8.2228 8.2228 8.2995 8.2995 8.4172 8.4172 8.7339 8.7339 8.8132 8.8132 8.9376 8.9376 18.6741 18.6741 19.8406 19.8406 19.9560 19.9560 20.2886 20.2886 20.5006 20.5006 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 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 ( 2542 PWs) bands (ev): -20.8306 -20.8306 -20.7328 -20.7328 -12.2073 -12.2073 -12.1614 -12.1614 -10.9007 -10.9007 -10.0566 -10.0566 -4.0018 -4.0018 -3.6360 -3.6360 -3.0567 -3.0567 -2.8025 -2.8025 -2.4652 -2.4652 -1.9645 -1.9645 6.0827 6.0827 6.1971 6.1971 6.7880 6.7880 6.8641 6.8641 6.9867 6.9867 7.8734 7.8734 7.9695 7.9695 8.3889 8.3889 8.4273 8.4273 8.6653 8.6653 8.6712 8.6712 9.9151 9.9151 16.7171 16.7171 19.4190 19.4190 19.6878 19.6878 19.7229 19.7229 20.3487 20.3487 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 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 0.1581 ( 2554 PWs) bands (ev): -20.8172 -20.8172 -20.7379 -20.7379 -12.2471 -12.2471 -12.2071 -12.2071 -10.8284 -10.8284 -10.1458 -10.1458 -3.9120 -3.9120 -3.5450 -3.5450 -2.9603 -2.9603 -2.7764 -2.7764 -2.4006 -2.4006 -1.9563 -1.9563 5.9393 5.9393 5.9697 5.9697 6.5944 6.5944 6.6194 6.6194 7.1288 7.1288 7.8360 7.8360 8.0034 8.0034 8.2886 8.2886 8.5275 8.5275 8.6574 8.6574 8.8222 8.8222 9.5989 9.5989 17.1710 17.1710 19.6833 19.6833 19.9301 19.9301 19.9458 19.9458 20.7607 20.7608 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 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 0.3162 ( 2550 PWs) bands (ev): -20.7861 -20.7861 -20.7557 -20.7557 -12.3062 -12.3062 -12.2834 -12.2834 -10.6310 -10.6310 -10.3704 -10.3704 -3.7935 -3.7935 -3.4087 -3.4087 -2.8220 -2.8220 -2.6875 -2.6875 -2.2640 -2.2640 -1.9350 -1.9350 5.4982 5.4982 5.5593 5.5593 6.3664 6.3664 6.3966 6.3966 7.4613 7.4613 7.7216 7.7216 8.2301 8.2301 8.3777 8.3777 8.4658 8.4658 8.8125 8.8125 8.8684 8.8684 8.8875 8.8875 18.4352 18.4352 19.9173 19.9173 20.1865 20.1865 20.4845 20.4845 20.5480 20.5480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9344 ev ! total energy = -336.09200003 Ry Harris-Foulkes estimate = -336.09200003 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.06817921 Ry hartree contribution = 61.58172472 Ry xc contribution = -76.37335285 Ry ewald contribution = -271.23219269 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrF2.save init_run : 0.78s CPU 0.87s WALL ( 1 calls) electrons : 18.51s CPU 19.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.65s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.83s CPU 16.42s WALL ( 8 calls) sum_band : 2.35s CPU 2.43s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.02s WALL ( 9 calls) newd : 0.30s CPU 0.31s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 408 calls) cegterg : 15.40s CPU 15.73s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.47s WALL ( 192 calls) addusdens : 0.14s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 9.20s CPU 9.43s WALL ( 807 calls) s_psi : 0.45s CPU 0.49s WALL ( 807 calls) g_psi : 0.00s CPU 0.02s WALL ( 591 calls) cdiaghg : 5.00s CPU 5.08s WALL ( 783 calls) cegterg:over : 0.43s CPU 0.44s WALL ( 591 calls) cegterg:upda : 0.27s CPU 0.30s WALL ( 591 calls) cegterg:last : 0.10s CPU 0.12s WALL ( 192 calls) cdiaghg:chol : 0.29s CPU 0.29s WALL ( 783 calls) cdiaghg:inve : 0.18s CPU 0.18s WALL ( 783 calls) cdiaghg:para : 0.25s CPU 0.31s WALL ( 1566 calls) Called by h_psi: h_psi:vloc : 7.94s CPU 8.15s WALL ( 807 calls) h_psi:vnl : 1.26s CPU 1.26s WALL ( 807 calls) add_vuspsi : 0.60s CPU 0.60s WALL ( 807 calls) General routines calbec : 0.85s CPU 0.84s WALL ( 999 calls) fft : 0.04s CPU 0.06s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 8.86s CPU 9.04s WALL ( 144632 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 3.58s CPU 3.55s WALL ( 144963 calls) PWSCF : 21.43s CPU 24.00s WALL This run was terminated on: 17:58:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=