Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:12 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 19 16 4 1475 1112 170 Max 20 17 5 1491 1127 189 Sum 685 583 163 53359 40311 6459 bravais-lattice index = 14 lattice parameter (alat) = 5.5841 a.u. unit-cell volume = 543.3218 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 5.584140 celldm(2)= 1.000000 celldm(3)= 3.602944 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 3.602944 ) 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 0.277551 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Na 9.00 22.98980 Na( 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 ) ( 1.8014721 ) 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 0.0925169), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0925169), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0925169), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0925169), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0925169), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0925169), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0925169), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0925169), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0925169), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0925169), 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: 53359 G-vectors FFT dimensions: ( 32, 32, 120) Smooth grid: 40311 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 284, 82) NL pseudopotentials 0.33 Mb ( 142, 152) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1477) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 284, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 152, 2, 82) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.98476, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 30.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.9 secs total energy = -560.09121328 Ry Harris-Foulkes estimate = -561.43337869 Ry estimated scf accuracy < 1.75154315 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 4.7 total cpu time spent up to now is 10.7 secs total energy = -560.11899117 Ry Harris-Foulkes estimate = -561.92801141 Ry estimated scf accuracy < 4.37373302 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 4.4 total cpu time spent up to now is 15.0 secs total energy = -561.01189404 Ry Harris-Foulkes estimate = -561.05850552 Ry estimated scf accuracy < 0.11207685 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 3.1 total cpu time spent up to now is 18.4 secs total energy = -561.02556500 Ry Harris-Foulkes estimate = -561.02985377 Ry estimated scf accuracy < 0.01000234 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 4.8 total cpu time spent up to now is 23.2 secs total energy = -561.02904072 Ry Harris-Foulkes estimate = -561.02970637 Ry estimated scf accuracy < 0.00188033 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 2.0 total cpu time spent up to now is 25.9 secs total energy = -561.02899528 Ry Harris-Foulkes estimate = -561.02917729 Ry estimated scf accuracy < 0.00038245 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 5.2 total cpu time spent up to now is 30.3 secs total energy = -561.02912088 Ry Harris-Foulkes estimate = -561.02912749 Ry estimated scf accuracy < 0.00001461 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 3.6 total cpu time spent up to now is 33.9 secs total energy = -561.02912440 Ry Harris-Foulkes estimate = -561.02912442 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 5.1 total cpu time spent up to now is 39.4 secs total energy = -561.02912464 Ry Harris-Foulkes estimate = -561.02912466 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-11, avg # of iterations = 1.4 total cpu time spent up to now is 41.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5027 PWs) bands (ev): -40.8711 -40.8711 -40.8711 -40.8711 -37.6097 -37.6097 -37.6094 -37.6094 -18.3225 -18.3225 -18.3204 -18.3204 -16.3944 -16.3944 -16.3908 -16.3908 -15.8189 -15.8189 -15.8188 -15.8188 -9.7821 -9.7821 -9.7113 -9.7113 -9.4885 -9.4885 -9.4785 -9.4785 -9.3931 -9.3931 -9.3930 -9.3930 -6.3384 -6.3384 -6.0133 -6.0133 -4.5055 -4.5055 -4.1901 -4.1901 6.0530 6.0530 6.8661 6.8661 8.4191 8.4191 8.4200 8.4200 8.4644 8.4644 8.4647 8.4647 9.4571 9.4571 9.4865 9.4865 9.5242 9.5242 9.5542 9.5542 9.5673 9.5673 11.0338 11.0338 15.2957 15.2957 15.6686 15.6686 17.0446 17.0446 17.3428 17.3428 17.4368 17.4368 17.4483 17.4483 17.5435 17.5435 17.6625 17.6625 17.7983 17.7983 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 k = 0.0000 0.0000 0.0925 ( 5068 PWs) bands (ev): -40.8712 -40.8712 -40.8712 -40.8712 -37.6097 -37.6097 -37.6095 -37.6095 -18.3221 -18.3221 -18.3209 -18.3209 -16.3935 -16.3935 -16.3917 -16.3917 -15.8189 -15.8189 -15.8188 -15.8188 -9.7646 -9.7646 -9.7292 -9.7292 -9.4867 -9.4867 -9.4816 -9.4816 -9.3932 -9.3932 -9.3930 -9.3930 -6.2649 -6.2649 -6.1040 -6.1040 -4.4170 -4.4170 -4.2609 -4.2609 6.2173 6.2173 6.6117 6.6117 8.4300 8.4300 8.4307 8.4307 8.4526 8.4526 8.4530 8.4530 9.4743 9.4743 9.5038 9.5038 9.5079 9.5079 9.5377 9.5377 9.9612 9.9612 10.6780 10.6780 15.4334 15.4334 15.6134 15.6134 17.1535 17.1535 17.3660 17.3660 17.4129 17.4129 17.4536 17.4536 17.4729 17.4729 17.5192 17.5192 17.8050 17.8050 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 k = 0.0000 0.1443-0.0000 ( 5041 PWs) bands (ev): -40.8459 -40.8459 -40.8457 -40.8457 -37.6054 -37.6054 -37.6051 -37.6051 -18.3506 -18.3506 -18.3491 -18.3491 -16.4459 -16.4459 -16.4431 -16.4431 -15.9556 -15.9556 -15.9553 -15.9553 -9.7529 -9.7529 -9.7052 -9.7052 -9.5152 -9.5152 -9.5078 -9.5078 -9.4200 -9.4200 -9.4186 -9.4186 -6.1000 -6.1000 -5.8369 -5.8369 -4.5823 -4.5823 -4.3213 -4.3213 6.2692 6.2692 7.0508 7.0508 8.1390 8.1390 8.1831 8.1831 8.6441 8.6441 8.6877 8.6877 8.8405 8.8405 9.2085 9.2085 9.2617 9.2617 9.3148 9.3148 10.1888 10.1888 11.0693 11.0693 14.8950 14.8950 14.9784 14.9784 17.2319 17.2319 17.3646 17.3646 17.4648 17.4648 17.5648 17.5648 17.6368 17.6368 17.7916 17.7916 17.9144 17.9145 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 k = 0.0000 0.1443 0.0925 ( 5045 PWs) bands (ev): -40.8458 -40.8458 -40.8458 -40.8458 -37.6053 -37.6053 -37.6051 -37.6051 -18.3503 -18.3503 -18.3495 -18.3495 -16.4452 -16.4452 -16.4438 -16.4438 -15.9555 -15.9555 -15.9554 -15.9554 -9.7410 -9.7410 -9.7171 -9.7171 -9.5137 -9.5137 -9.5100 -9.5100 -9.4195 -9.4195 -9.4189 -9.4189 -6.0410 -6.0410 -5.9108 -5.9108 -4.5089 -4.5089 -4.3797 -4.3797 6.4234 6.4234 6.7998 6.7998 8.1491 8.1491 8.1706 8.1706 8.6544 8.6544 8.6761 8.6761 9.0138 9.0138 9.1747 9.1747 9.2748 9.2748 9.3017 9.3017 10.3708 10.3708 10.8181 10.8181 14.9194 14.9194 14.9619 14.9619 17.2984 17.2984 17.3512 17.3512 17.4932 17.4932 17.5398 17.5398 17.7402 17.7402 17.7974 17.7974 17.9760 17.9760 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 k = 0.0000 0.2887-0.0000 ( 5017 PWs) bands (ev): -40.7840 -40.7840 -40.7838 -40.7838 -37.5948 -37.5948 -37.5946 -37.5946 -18.4631 -18.4631 -18.4628 -18.4628 -16.6134 -16.6134 -16.6127 -16.6127 -16.1534 -16.1534 -16.1532 -16.1532 -9.7216 -9.7216 -9.7160 -9.7160 -9.5777 -9.5777 -9.5697 -9.5697 -9.4543 -9.4543 -9.4529 -9.4529 -5.5818 -5.5818 -5.4499 -5.4499 -4.7830 -4.7830 -4.6377 -4.6377 6.4942 6.4942 7.0735 7.0735 8.0002 8.0002 8.1396 8.1396 8.3106 8.3106 8.6972 8.6972 8.8025 8.8025 8.8353 8.8353 9.1766 9.1766 9.2140 9.2140 10.4260 10.4260 10.9406 10.9406 13.8619 13.8619 14.0697 14.0697 17.2871 17.2871 17.7049 17.7049 17.8025 17.8025 17.8284 17.8284 17.9012 17.9012 18.0788 18.0788 19.0492 19.0492 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 k = 0.0000 0.2887 0.0925 ( 5019 PWs) bands (ev): -40.7839 -40.7839 -40.7839 -40.7839 -37.5948 -37.5948 -37.5947 -37.5947 -18.4631 -18.4631 -18.4629 -18.4629 -16.6132 -16.6132 -16.6129 -16.6129 -16.1534 -16.1534 -16.1533 -16.1533 -9.7202 -9.7202 -9.7174 -9.7174 -9.5757 -9.5757 -9.5717 -9.5717 -9.4539 -9.4539 -9.4533 -9.4533 -5.5528 -5.5528 -5.4875 -5.4875 -4.7420 -4.7420 -4.6701 -4.6701 6.6114 6.6114 6.8927 6.8927 8.0161 8.0161 8.0690 8.0690 8.4885 8.4885 8.6533 8.6533 8.8100 8.8100 8.8264 8.8264 9.1865 9.1865 9.2052 9.2052 10.5402 10.5402 10.7985 10.7985 13.9176 13.9176 14.0215 14.0215 17.3370 17.3370 17.5034 17.5034 17.8066 17.8066 17.8301 17.8301 18.0247 18.0247 18.0753 18.0753 19.0566 19.0632 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 k = 0.0000 0.4330-0.0000 ( 5028 PWs) bands (ev): -40.7212 -40.7212 -40.7211 -40.7211 -37.5842 -37.5842 -37.5842 -37.5842 -18.6425 -18.6425 -18.6417 -18.6417 -16.8009 -16.8009 -16.7992 -16.7992 -16.2158 -16.2158 -16.2151 -16.2151 -9.7872 -9.7872 -9.7791 -9.7791 -9.5810 -9.5810 -9.5735 -9.5735 -9.4703 -9.4703 -9.4694 -9.4694 -5.1574 -5.1574 -5.0971 -5.0971 -5.0209 -5.0209 -4.9281 -4.9281 6.5036 6.5036 6.9133 6.9133 8.0032 8.0032 8.0644 8.0644 8.2262 8.2262 8.3226 8.3226 8.4064 8.4064 8.4205 8.4205 9.6823 9.6823 9.7055 9.7055 10.4161 10.4161 10.6974 10.6974 13.5737 13.5737 13.8637 13.8637 17.7268 17.7268 17.8769 17.8769 17.9803 17.9803 18.1811 18.1811 18.3963 18.3963 18.4142 18.4142 19.8090 19.8090 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 k = 0.0000 0.4330 0.0925 ( 5034 PWs) bands (ev): -40.7212 -40.7212 -40.7212 -40.7212 -37.5842 -37.5842 -37.5842 -37.5842 -18.6423 -18.6423 -18.6419 -18.6419 -16.8005 -16.8005 -16.7996 -16.7996 -16.2157 -16.2157 -16.2153 -16.2153 -9.7851 -9.7851 -9.7811 -9.7811 -9.5792 -9.5792 -9.5754 -9.5754 -9.4701 -9.4701 -9.4696 -9.4696 -5.1477 -5.1477 -5.1208 -5.1208 -4.9890 -4.9890 -4.9458 -4.9458 6.5893 6.5893 6.7897 6.7897 8.0392 8.0392 8.0865 8.0865 8.2322 8.2322 8.3021 8.3021 8.4099 8.4099 8.4170 8.4170 9.6882 9.6882 9.6998 9.6998 10.4794 10.4794 10.6199 10.6199 13.6528 13.6528 13.7976 13.7976 17.7501 17.7501 17.8259 17.8259 18.0254 18.0254 18.1205 18.1205 18.4004 18.4004 18.4095 18.4095 19.8186 19.8248 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 k = 0.0000-0.5774 0.0000 ( 5032 PWs) bands (ev): -40.6950 -40.6950 -40.6949 -40.6949 -37.5799 -37.5799 -37.5798 -37.5798 -18.7346 -18.7346 -18.7334 -18.7334 -16.8702 -16.8702 -16.8681 -16.8681 -16.2197 -16.2197 -16.2184 -16.2184 -9.8266 -9.8266 -9.8175 -9.8175 -9.5748 -9.5748 -9.5661 -9.5661 -9.4724 -9.4724 -9.4707 -9.4707 -5.1643 -5.1643 -5.0419 -5.0419 -5.0124 -5.0124 -4.9191 -4.9191 6.5881 6.5881 6.9245 6.9245 7.9214 7.9214 7.9391 7.9391 8.0028 8.0028 8.2296 8.2296 8.2574 8.2574 8.2619 8.2619 9.8851 9.8851 9.8897 9.8897 10.4245 10.4245 10.5705 10.5705 13.7899 13.7899 14.1077 14.1077 17.7020 17.7020 17.7685 17.7685 18.0294 18.0294 18.3558 18.3558 18.7641 18.7641 18.7694 18.7694 20.1055 20.1055 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 k = 0.0000-0.5774 0.0925 ( 5048 PWs) bands (ev): -40.6950 -40.6950 -40.6950 -40.6950 -37.5799 -37.5799 -37.5798 -37.5798 -18.7343 -18.7343 -18.7337 -18.7337 -16.8697 -16.8697 -16.8686 -16.8686 -16.2194 -16.2194 -16.2187 -16.2187 -9.8243 -9.8243 -9.8197 -9.8197 -9.5728 -9.5728 -9.5684 -9.5684 -9.4722 -9.4722 -9.4712 -9.4712 -5.1440 -5.1440 -5.0926 -5.0926 -4.9690 -4.9690 -4.9321 -4.9321 6.6605 6.6605 6.8259 6.8259 7.9215 7.9215 7.9579 7.9579 8.0585 8.0585 8.1802 8.1802 8.2584 8.2584 8.2607 8.2607 9.8863 9.8863 9.8885 9.8885 10.4605 10.4605 10.5335 10.5335 13.8711 13.8711 14.0301 14.0301 17.7134 17.7134 17.7447 17.7447 18.1048 18.1048 18.2646 18.2646 18.7652 18.7652 18.7679 18.7679 20.1173 20.1208 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 k = 0.1250 0.2165-0.0000 ( 5027 PWs) bands (ev): -40.8022 -40.8022 -40.8021 -40.8021 -37.5979 -37.5979 -37.5977 -37.5977 -18.4367 -18.4367 -18.4047 -18.4047 -16.5529 -16.5529 -16.5401 -16.5401 -16.1614 -16.1614 -16.0982 -16.0982 -9.7215 -9.7215 -9.7055 -9.7055 -9.5602 -9.5602 -9.5546 -9.5546 -9.4510 -9.4510 -9.4495 -9.4495 -5.7240 -5.7240 -5.5535 -5.5535 -4.7193 -4.7193 -4.5457 -4.5457 6.5207 6.5207 7.2056 7.2056 7.9486 7.9486 7.9725 7.9725 8.4349 8.4349 8.6891 8.6891 8.8342 8.8342 9.0064 9.0064 9.0774 9.0774 9.1129 9.1129 10.5014 10.5014 11.0283 11.0283 14.0824 14.0824 14.2555 14.2555 17.2036 17.2036 17.4992 17.4992 17.6228 17.6228 17.7931 17.7931 17.8972 17.8972 18.0160 18.0160 18.7712 18.7723 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 k = 0.1250 0.2165 0.0925 ( 5027 PWs) bands (ev): -40.8021 -40.8021 -40.8021 -40.8021 -37.5978 -37.5978 -37.5977 -37.5977 -18.4367 -18.4367 -18.4047 -18.4047 -16.5528 -16.5528 -16.5401 -16.5401 -16.1614 -16.1614 -16.0982 -16.0982 -9.7174 -9.7174 -9.7094 -9.7094 -9.5592 -9.5592 -9.5558 -9.5558 -9.4510 -9.4510 -9.4496 -9.4496 -5.6883 -5.6883 -5.5995 -5.5995 -4.6704 -4.6704 -4.5844 -4.5844 6.6535 6.6535 6.9824 6.9824 7.9468 7.9468 7.9623 7.9623 8.5690 8.5690 8.6679 8.6679 8.8976 8.8976 8.9988 8.9988 9.0649 9.0649 9.0851 9.0851 10.6126 10.6126 10.8777 10.8777 14.1257 14.1257 14.2135 14.2135 17.2359 17.2359 17.3616 17.3616 17.6853 17.6853 17.7772 17.7772 17.9621 17.9621 18.0160 18.0160 18.8067 18.8071 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 k = 0.1250 0.3608-0.0000 ( 5047 PWs) bands (ev): -40.7398 -40.7398 -40.7397 -40.7397 -37.5874 -37.5874 -37.5872 -37.5872 -18.6096 -18.6096 -18.5242 -18.5242 -16.7555 -16.7555 -16.6845 -16.6845 -16.2881 -16.2881 -16.2348 -16.2348 -9.7481 -9.7481 -9.7433 -9.7433 -9.5816 -9.5816 -9.5773 -9.5773 -9.4831 -9.4831 -9.4798 -9.4798 -5.2629 -5.2629 -5.1699 -5.1699 -4.9299 -4.9299 -4.8561 -4.8561 6.6594 6.6594 7.1362 7.1362 7.7528 7.7528 7.9046 7.9046 8.0543 8.0543 8.1904 8.1904 8.7006 8.7006 9.0201 9.0201 9.4182 9.4182 9.5016 9.5016 10.5860 10.5860 10.8154 10.8154 13.4851 13.4851 13.6422 13.6422 17.5909 17.5909 17.7967 17.7967 17.8503 17.8503 18.0583 18.0583 18.2025 18.2025 18.4338 18.4338 19.5407 19.5407 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 k = 0.1250 0.3608 0.0925 ( 5019 PWs) bands (ev): -40.7397 -40.7397 -40.7396 -40.7396 -37.5873 -37.5873 -37.5873 -37.5873 -18.6096 -18.6096 -18.5241 -18.5241 -16.7554 -16.7554 -16.6845 -16.6845 -16.2881 -16.2881 -16.2348 -16.2348 -9.7470 -9.7470 -9.7442 -9.7442 -9.5805 -9.5805 -9.5783 -9.5783 -9.4823 -9.4823 -9.4803 -9.4803 -5.2582 -5.2582 -5.1796 -5.1796 -4.9088 -4.9088 -4.8723 -4.8723 6.7545 6.7545 6.9850 6.9850 7.8088 7.8088 7.8783 7.8783 8.0828 8.0828 8.1474 8.1474 8.8113 8.8113 8.9663 8.9663 9.4266 9.4266 9.4942 9.4942 10.6305 10.6305 10.7451 10.7451 13.5300 13.5300 13.6115 13.6115 17.6185 17.6185 17.7275 17.7275 17.8806 17.8807 17.9692 17.9692 18.2865 18.2865 18.4149 18.4149 19.5461 19.5462 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 k = 0.1250 0.5052-0.0000 ( 5033 PWs) bands (ev): -40.6951 -40.6951 -40.6950 -40.6950 -37.5799 -37.5799 -37.5798 -37.5798 -18.7615 -18.7615 -18.6381 -18.6381 -16.9299 -16.9299 -16.7726 -16.7726 -16.3003 -16.3003 -16.2841 -16.2841 -9.8022 -9.8022 -9.7949 -9.7949 -9.5792 -9.5792 -9.5727 -9.5727 -9.4916 -9.4916 -9.4899 -9.4899 -5.1355 -5.1355 -5.0521 -5.0521 -4.9870 -4.9870 -4.8805 -4.8805 6.8314 6.8314 7.1828 7.1828 7.2561 7.2561 7.3940 7.3940 7.9804 7.9804 8.2478 8.2478 8.8280 8.8280 9.0018 9.0018 9.6137 9.6137 9.7031 9.7031 10.4420 10.4420 10.6048 10.6048 13.6222 13.6222 13.8506 13.8506 17.2700 17.2700 17.3704 17.3704 18.1584 18.1584 18.5023 18.5023 18.9477 18.9477 19.1436 19.1436 20.0029 20.0029 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 k = 0.1250 0.5052 0.0925 ( 5033 PWs) bands (ev): -40.6950 -40.6950 -40.6950 -40.6950 -37.5799 -37.5799 -37.5798 -37.5798 -18.7615 -18.7615 -18.6381 -18.6381 -16.9299 -16.9299 -16.7726 -16.7726 -16.3003 -16.3003 -16.2841 -16.2841 -9.8008 -9.8008 -9.7962 -9.7962 -9.5778 -9.5778 -9.5740 -9.5740 -9.4912 -9.4912 -9.4904 -9.4904 -5.1202 -5.1202 -5.0800 -5.0800 -4.9717 -4.9717 -4.8832 -4.8832 6.8946 6.8946 7.0495 7.0495 7.3316 7.3316 7.3799 7.3799 8.0352 8.0352 8.1664 8.1664 8.8944 8.8944 8.9779 8.9779 9.6215 9.6215 9.6953 9.6953 10.4768 10.4768 10.5584 10.5584 13.6815 13.6815 13.8003 13.8003 17.2888 17.2888 17.3501 17.3501 18.2162 18.2162 18.3846 18.3846 18.9897 18.9897 19.1344 19.1344 20.0263 20.0263 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 k = 0.2500 0.4330-0.0000 ( 5033 PWs) bands (ev): -40.6951 -40.6951 -40.6951 -40.6951 -37.5799 -37.5799 -37.5798 -37.5798 -18.7552 -18.7552 -18.5728 -18.5728 -16.9549 -16.9549 -16.6897 -16.6897 -16.3842 -16.3842 -16.3717 -16.3717 -9.7709 -9.7709 -9.7692 -9.7692 -9.5890 -9.5890 -9.5843 -9.5843 -9.5117 -9.5117 -9.5075 -9.5075 -5.0879 -5.0879 -5.0767 -5.0767 -4.9659 -4.9659 -4.8425 -4.8425 6.9282 6.9282 7.1034 7.1034 7.1404 7.1404 7.5220 7.5220 8.0797 8.0797 8.1994 8.1994 9.0653 9.0653 9.2634 9.2634 9.4012 9.4012 9.4443 9.4443 10.5316 10.5316 10.5920 10.5920 13.5044 13.5044 13.5536 13.5536 16.9670 16.9670 17.1088 17.1088 18.3135 18.3135 18.6417 18.6417 19.0161 19.0161 19.3706 19.3706 19.9269 19.9269 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 k = 0.2500 0.4330 0.0925 ( 5023 PWs) bands (ev): -40.6951 -40.6951 -40.6951 -40.6951 -37.5799 -37.5799 -37.5798 -37.5798 -18.7552 -18.7552 -18.5728 -18.5728 -16.9549 -16.9549 -16.6897 -16.6897 -16.3842 -16.3842 -16.3717 -16.3717 -9.7723 -9.7723 -9.7677 -9.7677 -9.5888 -9.5888 -9.5844 -9.5844 -9.5107 -9.5107 -9.5085 -9.5085 -5.0879 -5.0879 -5.0767 -5.0767 -4.9657 -4.9657 -4.8425 -4.8425 6.9552 6.9552 7.0239 7.0239 7.2621 7.2621 7.4334 7.4334 8.1021 8.1021 8.1636 8.1636 9.1607 9.1607 9.2708 9.2708 9.3690 9.3690 9.4202 9.4202 10.5369 10.5369 10.5684 10.5684 13.5096 13.5096 13.5586 13.5586 16.9992 16.9992 17.0749 17.0749 18.3634 18.3634 18.5296 18.5296 19.0992 19.0992 19.3076 19.3076 19.9647 19.9648 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 k = 0.2500 0.5774-0.0000 ( 5034 PWs) bands (ev): -40.6765 -40.6765 -40.6765 -40.6765 -37.5768 -37.5768 -37.5768 -37.5768 -18.8133 -18.8133 -18.5859 -18.5859 -17.0629 -17.0629 -16.6851 -16.6851 -16.4544 -16.4544 -16.3856 -16.3856 -9.7774 -9.7774 -9.7718 -9.7718 -9.6080 -9.6080 -9.6037 -9.6037 -9.5124 -9.5124 -9.5086 -9.5086 -5.1679 -5.1679 -5.1330 -5.1330 -4.8647 -4.8647 -4.7046 -4.7046 6.5958 6.5958 6.7882 6.7882 7.6129 7.6129 7.8852 7.8852 7.9264 7.9264 8.1906 8.1906 8.9887 8.9887 9.2110 9.2110 9.4170 9.4170 9.6022 9.6022 10.2856 10.2856 10.4461 10.4461 13.8133 13.8133 13.9075 13.9075 16.2897 16.2897 16.3446 16.3446 18.7795 18.7795 18.9694 18.9694 19.6069 19.6069 19.8099 19.8099 20.0917 20.0917 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 k = 0.2500 0.5774 0.0925 ( 5037 PWs) bands (ev): -40.6765 -40.6765 -40.6765 -40.6765 -37.5768 -37.5768 -37.5768 -37.5768 -18.8133 -18.8133 -18.5859 -18.5859 -17.0629 -17.0629 -16.6851 -16.6851 -16.4544 -16.4544 -16.3856 -16.3856 -9.7783 -9.7783 -9.7710 -9.7710 -9.6093 -9.6093 -9.6022 -9.6022 -9.5115 -9.5115 -9.5095 -9.5095 -5.1597 -5.1597 -5.1422 -5.1422 -4.8630 -4.8630 -4.7052 -4.7052 6.6383 6.6383 6.7334 6.7334 7.6812 7.6812 7.8178 7.8178 7.9807 7.9807 8.1149 8.1149 9.0260 9.0260 9.1774 9.1774 9.4864 9.4864 9.5829 9.5829 10.3127 10.3127 10.3957 10.3957 13.8234 13.8234 13.9005 13.9005 16.3070 16.3070 16.3360 16.3360 18.8118 18.8118 18.9286 18.9286 19.5943 19.5943 19.7721 19.7721 20.1380 20.1380 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 the Fermi energy is 15.9909 ev ! total energy = -561.02912465 Ry Harris-Foulkes estimate = -561.02912465 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.00095517 Ry hartree contribution = 130.52626515 Ry xc contribution = -97.68662450 Ry ewald contribution = -416.86781012 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaNbO2.save init_run : 1.25s CPU 1.33s WALL ( 1 calls) electrons : 38.20s CPU 38.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.10s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.53s CPU 34.05s WALL ( 10 calls) sum_band : 4.17s CPU 4.23s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.45s CPU 0.46s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 420 calls) cegterg : 32.60s CPU 33.05s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.59s WALL ( 200 calls) addusdens : 0.25s CPU 0.26s WALL ( 10 calls) Called by *egterg: h_psi : 17.04s CPU 17.38s WALL ( 945 calls) s_psi : 1.22s CPU 1.29s WALL ( 945 calls) g_psi : 0.06s CPU 0.05s WALL ( 725 calls) cdiaghg : 10.78s CPU 10.94s WALL ( 925 calls) cegterg:over : 1.58s CPU 1.50s WALL ( 725 calls) cegterg:upda : 1.30s CPU 1.26s WALL ( 725 calls) cegterg:last : 0.38s CPU 0.40s WALL ( 200 calls) cdiaghg:chol : 0.69s CPU 0.64s WALL ( 925 calls) cdiaghg:inve : 0.44s CPU 0.46s WALL ( 925 calls) cdiaghg:para : 0.71s CPU 0.81s WALL ( 1850 calls) Called by h_psi: h_psi:vloc : 14.28s CPU 14.55s WALL ( 945 calls) h_psi:vnl : 2.69s CPU 2.74s WALL ( 945 calls) add_vuspsi : 1.28s CPU 1.30s WALL ( 945 calls) General routines calbec : 1.88s CPU 1.94s WALL ( 1145 calls) fft : 0.04s CPU 0.07s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 16.01s CPU 16.23s WALL ( 212140 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 6.45s CPU 6.59s WALL ( 212549 calls) PWSCF : 42.54s CPU 44.35s WALL This run was terminated on: 20:54:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=