Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:56 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 102 38 10 11280 2550 374 Max 103 39 11 11291 2576 385 Sum 3679 1369 379 406215 92177 13643 bravais-lattice index = 14 lattice parameter (alat) = 7.8310 a.u. unit-cell volume = 935.3681 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.831024 celldm(2)= 1.000000 celldm(3)= 2.249035 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.249035 ) 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 0.444635 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) Be 4.00 9.01220 Be( 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 ) ( -1.1245174 ) 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 ) ( 1.1245174 ) 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 ) ( -1.1245174 ) 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 ) ( -1.1245174 ) 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 ) ( 1.1245174 ) 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 ) ( 1.1245174 ) 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 ) ( 1.1245174 ) 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 ) ( -1.1245174 ) 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 ) ( 1.1245174 ) 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 ) ( 1.1245174 ) 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 ) ( -1.1245174 ) 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 ) ( -1.1245174 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1482117), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1482117), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1482117), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1482117), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1482117), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1482117), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1482117), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1482117), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1482117), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1482117), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 406215 G-vectors FFT dimensions: ( 75, 75, 180) Smooth grid: 92177 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 658, 44) NL pseudopotentials 0.62 Mb ( 329, 124) Each V/rho on FFT grid 0.43 Mb ( 28125) Each G-vector array 0.09 Mb ( 11282) G-vector shells 0.04 Mb ( 5152) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 658, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 3.43 Mb ( 28125, 8) Initial potential from superposition of free atoms starting charge 35.98594, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 64.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 4.0 total cpu time spent up to now is 11.2 secs total energy = -293.41534219 Ry Harris-Foulkes estimate = -293.47864875 Ry estimated scf accuracy < 0.12363673 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.2 secs total energy = -293.43780131 Ry Harris-Foulkes estimate = -293.44017790 Ry estimated scf accuracy < 0.00698635 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 4.2 total cpu time spent up to now is 19.3 secs total energy = -293.43908903 Ry Harris-Foulkes estimate = -293.43904368 Ry estimated scf accuracy < 0.00042987 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 4.7 total cpu time spent up to now is 23.4 secs total energy = -293.43915052 Ry Harris-Foulkes estimate = -293.43915191 Ry estimated scf accuracy < 0.00001142 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 3.1 total cpu time spent up to now is 27.6 secs total energy = -293.43915567 Ry Harris-Foulkes estimate = -293.43915546 Ry estimated scf accuracy < 0.00000055 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.8 total cpu time spent up to now is 31.6 secs total energy = -293.43915585 Ry Harris-Foulkes estimate = -293.43915582 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-11, avg # of iterations = 3.1 total cpu time spent up to now is 35.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11559 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0063 -48.0063 -48.0063 -48.0063 -20.0514 -20.0514 -20.0506 -20.0506 -19.8746 -19.8746 -19.8727 -19.8727 -19.8714 -19.8714 -19.8711 -19.8711 -5.7453 -5.7453 -5.4719 -5.4719 0.3955 0.3955 2.4544 2.4544 3.7876 3.7876 3.9683 3.9683 4.1716 4.1716 4.3376 4.3376 5.6982 5.6982 7.3224 7.3224 8.0152 8.0156 8.0484 8.0495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1482 ( 11540 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0063 -48.0063 -48.0063 -48.0063 -20.0512 -20.0512 -20.0508 -20.0508 -19.8741 -19.8741 -19.8732 -19.8732 -19.8713 -19.8713 -19.8712 -19.8712 -5.6821 -5.6821 -5.5458 -5.5458 0.7738 0.7738 1.7294 1.7294 3.8249 3.8249 3.9076 3.9076 4.2114 4.2114 4.2944 4.2944 6.7769 6.7769 7.3701 7.3701 7.9692 7.9692 8.1102 8.1105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 11523 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0063 -48.0063 -48.0062 -48.0062 -20.0518 -20.0518 -20.0511 -20.0511 -19.8747 -19.8747 -19.8730 -19.8730 -19.8721 -19.8721 -19.8719 -19.8719 -5.6137 -5.6137 -5.3507 -5.3507 0.5689 0.5689 2.5611 2.5611 2.9468 2.9468 3.1337 3.1337 3.6863 3.6863 3.8491 3.8491 6.0030 6.0030 7.4195 7.4195 7.8146 7.8146 8.6198 8.6201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1482 ( 11516 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0063 -48.0063 -48.0062 -48.0062 -20.0516 -20.0516 -20.0512 -20.0512 -19.8743 -19.8743 -19.8734 -19.8734 -19.8721 -19.8721 -19.8720 -19.8720 -5.5527 -5.5527 -5.4216 -5.4216 0.9381 0.9381 1.8668 1.8668 2.9903 2.9903 3.0855 3.0855 3.7240 3.7240 3.8038 3.8038 7.0678 7.0678 7.4779 7.4779 7.7878 7.7878 8.6490 8.6490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 11523 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0062 -48.0062 -48.0062 -48.0062 -20.0529 -20.0529 -20.0523 -20.0523 -19.8756 -19.8756 -19.8751 -19.8751 -19.8733 -19.8733 -19.8726 -19.8726 -5.2444 -5.2444 -5.0154 -5.0154 1.0475 1.0475 1.3638 1.3638 1.4967 1.4967 2.9586 2.9586 3.0821 3.0821 3.2997 3.2997 6.4848 6.4848 6.8671 6.8671 6.9794 6.9794 7.4685 7.4685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1482 ( 11510 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0062 -48.0062 -48.0062 -48.0062 -20.0528 -20.0528 -20.0525 -20.0525 -19.8754 -19.8754 -19.8751 -19.8751 -19.8732 -19.8732 -19.8728 -19.8728 -5.1908 -5.1908 -5.0765 -5.0765 1.2160 1.2160 1.3917 1.3917 1.6258 1.6258 2.4154 2.4154 3.1050 3.1050 3.1910 3.1910 6.9377 6.9377 7.0557 7.0557 7.1697 7.1697 7.9270 7.9270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 11512 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0061 -48.0061 -48.0061 -48.0061 -20.0541 -20.0541 -20.0536 -20.0536 -19.8776 -19.8776 -19.8775 -19.8775 -19.8737 -19.8737 -19.8727 -19.8727 -4.7491 -4.7491 -4.5906 -4.5906 0.0139 0.0139 0.1815 0.1815 1.8648 1.8648 2.6185 2.6185 2.7307 2.7307 3.5763 3.5763 5.5634 5.5634 6.4614 6.4614 6.7472 6.7472 7.3173 7.3173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1482 ( 11511 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0061 -48.0061 -48.0061 -48.0061 -20.0540 -20.0540 -20.0537 -20.0537 -19.8775 -19.8775 -19.8775 -19.8775 -19.8734 -19.8734 -19.8729 -19.8729 -4.7110 -4.7110 -4.6318 -4.6318 0.0381 0.0381 0.1225 0.1225 2.2034 2.2034 2.6392 2.6392 2.7009 2.7009 3.1090 3.1090 5.7148 5.7148 6.5041 6.5041 6.6093 6.6093 6.7783 6.7783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11516 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0060 -48.0060 -48.0060 -48.0060 -20.0546 -20.0546 -20.0542 -20.0542 -19.8785 -19.8785 -19.8785 -19.8785 -19.8737 -19.8737 -19.8727 -19.8727 -4.4562 -4.4562 -4.3864 -4.3864 -0.5272 -0.5272 -0.3637 -0.3637 2.3461 2.3461 2.5651 2.5651 2.6184 2.6184 3.5287 3.5287 5.1690 5.1690 6.3196 6.3196 6.5597 6.5597 6.7141 6.7141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1482 ( 11508 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0060 -48.0060 -48.0060 -48.0060 -20.0545 -20.0545 -20.0542 -20.0542 -19.8785 -19.8785 -19.8785 -19.8785 -19.8735 -19.8735 -19.8730 -19.8730 -4.4386 -4.4386 -4.4037 -4.4037 -0.5023 -0.5023 -0.4210 -0.4210 2.4323 2.4323 2.5255 2.5255 2.8677 2.8677 3.4156 3.4156 5.0403 5.0403 5.7679 5.7679 6.4285 6.4285 6.6480 6.6480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 11507 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0062 -48.0062 -48.0062 -48.0062 -20.0526 -20.0526 -20.0519 -20.0519 -19.8751 -19.8751 -19.8743 -19.8743 -19.8731 -19.8731 -19.8726 -19.8726 -5.3624 -5.3624 -5.1214 -5.1214 0.9046 0.9046 1.8937 1.8937 1.9854 1.9854 2.8688 2.8688 2.9975 2.9975 3.2169 3.2169 6.4093 6.4093 7.5055 7.5055 7.9126 7.9126 7.9805 7.9805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1482 ( 11499 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0062 -48.0062 -48.0062 -48.0062 -20.0524 -20.0524 -20.0521 -20.0521 -19.8748 -19.8748 -19.8744 -19.8744 -19.8731 -19.8731 -19.8728 -19.8728 -5.3062 -5.3062 -5.1860 -5.1860 1.2305 1.2305 1.8259 1.8259 1.9853 1.9853 2.3620 2.3620 3.0114 3.0114 3.1379 3.1379 7.3752 7.3752 7.8068 7.8068 7.9651 7.9651 8.0447 8.0447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 11520 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0061 -48.0061 -48.0061 -48.0061 -20.0537 -20.0537 -20.0532 -20.0532 -19.8767 -19.8767 -19.8766 -19.8766 -19.8740 -19.8740 -19.8729 -19.8729 -4.9206 -4.9206 -4.7300 -4.7300 0.6066 0.6066 0.7415 0.7415 1.5759 1.5759 2.2472 2.2472 2.4137 2.4137 3.4313 3.4313 6.1483 6.1483 7.0601 7.0601 7.5361 7.5361 7.8481 7.8481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1482 ( 11508 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0061 -48.0061 -48.0061 -48.0061 -20.0536 -20.0536 -20.0533 -20.0533 -19.8766 -19.8766 -19.8766 -19.8766 -19.8737 -19.8737 -19.8732 -19.8732 -4.8754 -4.8754 -4.7802 -4.7802 0.6125 0.6125 0.6930 0.6930 1.9300 1.9300 2.2849 2.2849 2.3753 2.3753 2.8741 2.8741 6.3352 6.3352 7.1391 7.1391 7.6473 7.6473 7.7539 7.7539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 11504 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0060 -48.0060 -48.0060 -48.0060 -20.0545 -20.0545 -20.0541 -20.0541 -19.8782 -19.8782 -19.8781 -19.8781 -19.8741 -19.8741 -19.8730 -19.8730 -4.4846 -4.4846 -4.3866 -4.3866 -0.2911 -0.2911 -0.1393 -0.1393 1.8334 1.8334 2.0400 2.0400 2.4372 2.4372 3.6412 3.6412 5.3174 5.3174 6.7123 6.7123 7.2712 7.2712 7.5617 7.5618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1482 ( 11534 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0060 -48.0060 -48.0060 -48.0060 -20.0545 -20.0545 -20.0542 -20.0542 -19.8782 -19.8782 -19.8781 -19.8781 -19.8739 -19.8739 -19.8733 -19.8733 -4.4604 -4.4604 -4.4114 -4.4114 -0.2707 -0.2707 -0.1909 -0.1909 1.8693 1.8693 1.9953 1.9953 2.7581 2.7581 3.4119 3.4119 5.2625 5.2625 5.9865 5.9865 7.3682 7.3682 7.5602 7.5602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 11515 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0060 -48.0060 -48.0060 -48.0060 -20.0545 -20.0545 -20.0541 -20.0541 -19.8779 -19.8779 -19.8776 -19.8776 -19.8746 -19.8746 -19.8734 -19.8734 -4.5090 -4.5090 -4.3903 -4.3903 0.0961 0.0961 0.1803 0.1803 1.2115 1.2115 1.4618 1.4618 2.3411 2.3411 3.7284 3.7284 5.5655 5.5655 6.8571 6.8571 7.6857 7.6857 7.9178 7.9178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1482 ( 11514 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0060 -48.0060 -48.0060 -48.0060 -20.0544 -20.0544 -20.0542 -20.0542 -19.8778 -19.8778 -19.8777 -19.8777 -19.8743 -19.8743 -19.8737 -19.8737 -4.4800 -4.4800 -4.4207 -4.4207 0.0829 0.0829 0.1654 0.1654 1.2401 1.2401 1.4150 1.4150 2.6807 2.6807 3.4007 3.4007 5.5508 5.5508 6.2359 6.2359 8.0296 8.0296 8.7594 8.7594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 11517 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0060 -48.0060 -48.0060 -48.0060 -20.0549 -20.0549 -20.0545 -20.0545 -19.8784 -19.8784 -19.8780 -19.8780 -19.8749 -19.8749 -19.8736 -19.8736 -4.2799 -4.2799 -4.2423 -4.2423 -0.1477 -0.1477 -0.0129 -0.0129 0.8023 0.8023 1.0903 1.0903 2.9802 2.9802 3.5174 3.5174 5.6032 5.6032 6.2302 6.2302 7.2288 7.2288 8.6626 8.6627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1482 ( 11533 PWs) bands (ev): -96.2873 -96.2873 -96.2873 -96.2873 -48.0060 -48.0060 -48.0060 -48.0060 -20.0548 -20.0548 -20.0546 -20.0546 -19.8783 -19.8783 -19.8781 -19.8781 -19.8746 -19.8746 -19.8740 -19.8740 -4.2701 -4.2701 -4.2513 -4.2513 -0.1492 -0.1492 -0.0388 -0.0388 0.8374 0.8374 1.0362 1.0362 3.2500 3.2500 3.5826 3.5826 5.2565 5.2565 5.6230 5.6230 7.6212 7.6212 8.6384 8.6385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6811 ev ! total energy = -293.43915586 Ry Harris-Foulkes estimate = -293.43915586 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -212.01254821 Ry hartree contribution = 106.93528520 Ry xc contribution = -65.54736145 Ry ewald contribution = -122.81453140 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaBeSb.save init_run : 2.04s CPU 2.24s WALL ( 1 calls) electrons : 30.23s CPU 31.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.12s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 23.34s CPU 23.59s WALL ( 8 calls) sum_band : 5.35s CPU 6.04s WALL ( 8 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.16s CPU 0.17s WALL ( 8 calls) newd : 1.34s CPU 2.18s WALL ( 8 calls) mix_rho : 0.10s CPU 0.09s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 340 calls) cegterg : 21.91s CPU 22.10s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.39s WALL ( 160 calls) addusdens : 1.31s CPU 1.98s WALL ( 8 calls) Called by *egterg: h_psi : 16.16s CPU 16.23s WALL ( 749 calls) s_psi : 0.70s CPU 0.68s WALL ( 749 calls) g_psi : 0.04s CPU 0.05s WALL ( 569 calls) cdiaghg : 3.26s CPU 3.25s WALL ( 709 calls) cegterg:over : 0.82s CPU 0.83s WALL ( 569 calls) cegterg:upda : 0.79s CPU 0.85s WALL ( 569 calls) cegterg:last : 0.22s CPU 0.22s WALL ( 160 calls) cdiaghg:chol : 0.19s CPU 0.20s WALL ( 709 calls) cdiaghg:inve : 0.14s CPU 0.10s WALL ( 709 calls) cdiaghg:para : 0.17s CPU 0.19s WALL ( 1418 calls) Called by h_psi: h_psi:vloc : 14.39s CPU 14.50s WALL ( 749 calls) h_psi:vnl : 1.70s CPU 1.65s WALL ( 749 calls) add_vuspsi : 0.80s CPU 0.77s WALL ( 749 calls) General routines calbec : 1.22s CPU 1.19s WALL ( 909 calls) fft : 0.48s CPU 0.46s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 15.18s CPU 15.20s WALL ( 93892 calls) interpolate : 0.13s CPU 0.13s WALL ( 64 calls) Parallel routines fft_scatter : 5.42s CPU 5.47s WALL ( 94198 calls) PWSCF : 35.42s CPU 38.29s WALL This run was terminated on: 14:23:34 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=