Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:34:38 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 23 23 7 2031 2031 311 Max 24 24 8 2052 2052 320 Sum 859 859 253 73597 73597 11385 bravais-lattice index = 14 lattice parameter (alat) = 5.5199 a.u. unit-cell volume = 521.5313 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 5.519890 celldm(2)= 1.000000 celldm(3)= 3.580623 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 3.580623 ) 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 0.279281 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Li 3.00 6.94100 Li( 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 ) ( -1.7903115 ) 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 ) ( 1.7903115 ) 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 ) ( -1.7903115 ) 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 ) ( -1.7903115 ) 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 ) ( 1.7903115 ) 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 ) ( 1.7903115 ) 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 ) ( 1.7903115 ) 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 ) ( -1.7903115 ) 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 ) ( 1.7903115 ) 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 ) ( 1.7903115 ) 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 ) ( -1.7903115 ) 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 ) ( -1.7903115 ) 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 0.0930937), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0930937), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0930937), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0930937), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0930937), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0930937), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0930937), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0930937), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0930937), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0930937), 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: 73597 G-vectors FFT dimensions: ( 36, 36, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 516, 68) NL pseudopotentials 0.60 Mb ( 258, 152) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2042) G-vector shells 0.01 Mb ( 927) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 516, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 152, 2, 68) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.98813, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 37.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 7.2 secs total energy = -395.43589368 Ry Harris-Foulkes estimate = -396.61801322 Ry estimated scf accuracy < 1.54513608 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 4.9 total cpu time spent up to now is 13.3 secs total energy = -395.13143221 Ry Harris-Foulkes estimate = -397.32207566 Ry estimated scf accuracy < 5.84839166 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 4.2 total cpu time spent up to now is 18.4 secs total energy = -396.28300204 Ry Harris-Foulkes estimate = -396.33576859 Ry estimated scf accuracy < 0.14533947 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 2.2 total cpu time spent up to now is 22.1 secs total energy = -396.28641984 Ry Harris-Foulkes estimate = -396.29808218 Ry estimated scf accuracy < 0.02456152 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 4.6 total cpu time spent up to now is 27.5 secs total energy = -396.29667002 Ry Harris-Foulkes estimate = -396.29865858 Ry estimated scf accuracy < 0.00630361 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 2.0 total cpu time spent up to now is 30.9 secs total energy = -396.29656772 Ry Harris-Foulkes estimate = -396.29709062 Ry estimated scf accuracy < 0.00123060 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 4.6 total cpu time spent up to now is 35.7 secs total energy = -396.29695974 Ry Harris-Foulkes estimate = -396.29697303 Ry estimated scf accuracy < 0.00003496 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 4.0 total cpu time spent up to now is 40.4 secs total energy = -396.29696965 Ry Harris-Foulkes estimate = -396.29697029 Ry estimated scf accuracy < 0.00000174 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 5.2 total cpu time spent up to now is 45.4 secs total energy = -396.29697100 Ry Harris-Foulkes estimate = -396.29697110 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 49.0 secs total energy = -396.29697103 Ry Harris-Foulkes estimate = -396.29697104 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 4.5 total cpu time spent up to now is 54.2 secs total energy = -396.29697106 Ry Harris-Foulkes estimate = -396.29697106 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 1.1 total cpu time spent up to now is 57.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9177 PWs) bands (ev): -42.2419 -42.2419 -42.2418 -42.2418 -32.7527 -32.7527 -32.7524 -32.7524 -19.6054 -19.6054 -19.6051 -19.6051 -17.6530 -17.6530 -17.6523 -17.6523 -17.0714 -17.0714 -17.0714 -17.0714 -7.1388 -7.1388 -6.9962 -6.9962 -5.7760 -5.7760 -5.5861 -5.5861 5.2894 5.2894 6.1499 6.1499 8.0187 8.0187 8.0208 8.0208 8.0474 8.0474 8.0522 8.0522 8.2432 8.2432 8.7970 8.7970 8.8265 8.8265 8.8620 8.8620 8.8917 8.8917 9.7334 9.7334 13.3887 13.3887 13.7868 13.7868 15.3784 15.3784 15.4544 15.4544 15.4854 15.4854 15.5622 15.5622 16.3272 16.3272 16.3672 16.3672 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 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 0.0931 ( 9178 PWs) bands (ev): -42.2419 -42.2419 -42.2419 -42.2419 -32.7527 -32.7527 -32.7525 -32.7525 -19.6053 -19.6053 -19.6052 -19.6052 -17.6529 -17.6529 -17.6525 -17.6525 -17.0714 -17.0714 -17.0714 -17.0714 -7.1064 -7.1064 -7.0355 -7.0355 -5.7250 -5.7250 -5.6305 -5.6305 5.4542 5.4542 5.8649 5.8649 8.0255 8.0255 8.0292 8.0292 8.0398 8.0398 8.0443 8.0443 8.6618 8.6618 8.8137 8.8137 8.8431 8.8431 8.8461 8.8461 8.8757 8.8757 9.3834 9.3834 13.5212 13.5212 13.7156 13.7156 15.3974 15.3974 15.4354 15.4354 15.5045 15.5045 15.5429 15.5429 16.3325 16.3325 16.3530 16.3530 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 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 ( 9199 PWs) bands (ev): -42.2150 -42.2150 -42.2150 -42.2150 -32.7492 -32.7492 -32.7490 -32.7490 -19.6330 -19.6330 -19.6326 -19.6326 -17.7035 -17.7035 -17.7027 -17.7027 -17.2039 -17.2039 -17.2038 -17.2038 -6.9495 -6.9495 -6.8051 -6.8051 -5.8373 -5.8373 -5.6583 -5.6583 5.5085 5.5085 6.3819 6.3819 7.5865 7.5865 7.6799 7.6799 7.7602 7.7602 8.1867 8.1867 8.2530 8.2530 8.3507 8.3507 8.5653 8.5653 8.6659 8.6659 9.1170 9.1170 9.8146 9.8146 13.1514 13.1514 13.1620 13.1620 15.5094 15.5094 15.5599 15.5599 15.6830 15.6830 15.8193 15.8193 16.1953 16.1953 16.2694 16.2694 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 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 0.0931 ( 9173 PWs) bands (ev): -42.2150 -42.2150 -42.2150 -42.2150 -32.7492 -32.7492 -32.7490 -32.7490 -19.6329 -19.6329 -19.6327 -19.6327 -17.7033 -17.7033 -17.7029 -17.7029 -17.2039 -17.2039 -17.2038 -17.2038 -6.9172 -6.9172 -6.8456 -6.8456 -5.7882 -5.7882 -5.6993 -5.6993 5.6679 5.6679 6.0764 6.0764 7.6058 7.6058 7.6492 7.6492 8.0543 8.0543 8.2003 8.2003 8.2332 8.2332 8.3081 8.3081 8.5938 8.5938 8.6435 8.6435 9.2242 9.2242 9.5817 9.5817 13.1626 13.1626 13.1698 13.1698 15.5607 15.5607 15.5888 15.5888 15.6774 15.6774 15.7639 15.7639 16.2269 16.2269 16.2629 16.2629 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 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 ( 9191 PWs) bands (ev): -42.1494 -42.1494 -42.1494 -42.1494 -32.7408 -32.7408 -32.7407 -32.7407 -19.7410 -19.7410 -19.7406 -19.7406 -17.8636 -17.8636 -17.8627 -17.8627 -17.4075 -17.4075 -17.4072 -17.4072 -6.5200 -6.5200 -6.3795 -6.3795 -5.9888 -5.9888 -5.8410 -5.8410 5.7390 5.7390 6.3630 6.3630 7.0993 7.0993 7.1060 7.1060 7.5318 7.5318 7.6291 7.6291 8.0548 8.0548 8.2006 8.2006 8.5519 8.5519 8.6917 8.6917 9.0948 9.0948 9.5802 9.5802 12.3066 12.3066 12.5347 12.5347 15.9508 15.9508 16.0626 16.0626 16.0964 16.0964 16.2312 16.2312 16.3241 16.3241 16.3487 16.3487 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0931 ( 9193 PWs) bands (ev): -42.1494 -42.1494 -42.1494 -42.1494 -32.7408 -32.7408 -32.7407 -32.7407 -19.7409 -19.7409 -19.7407 -19.7407 -17.8634 -17.8634 -17.8629 -17.8629 -17.4074 -17.4074 -17.4073 -17.4073 -6.4912 -6.4912 -6.4228 -6.4228 -5.9437 -5.9437 -5.8716 -5.8716 5.8569 5.8569 6.1530 6.1530 7.0875 7.0875 7.1495 7.1495 7.5937 7.5937 7.6571 7.6571 8.0845 8.0845 8.1552 8.1552 8.5958 8.5958 8.6635 8.6635 9.1937 9.1937 9.4393 9.4393 12.3654 12.3654 12.4793 12.4793 15.9589 15.9589 16.0142 16.0142 16.1252 16.1252 16.1928 16.1928 16.3589 16.3589 16.3730 16.3730 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 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 ( 9208 PWs) bands (ev): -42.0829 -42.0829 -42.0828 -42.0828 -32.7324 -32.7324 -32.7323 -32.7323 -19.9112 -19.9112 -19.9108 -19.9108 -18.0469 -18.0469 -18.0461 -18.0461 -17.4820 -17.4820 -17.4815 -17.4815 -6.1599 -6.1599 -6.1159 -6.1159 -6.0376 -6.0376 -5.9855 -5.9855 5.6535 5.6535 6.0004 6.0004 6.5800 6.5800 6.8411 6.8411 7.0816 7.0816 7.6211 7.6211 7.6560 7.6560 7.7924 7.7924 8.8339 8.8339 8.9308 8.9308 9.0553 9.0553 9.2123 9.2123 12.1608 12.1608 12.4699 12.4699 16.2020 16.2020 16.5444 16.5444 16.7100 16.7100 16.8334 16.8334 17.0403 17.0403 17.1302 17.1302 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 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 0.0931 ( 9213 PWs) bands (ev): -42.0829 -42.0829 -42.0828 -42.0828 -32.7324 -32.7324 -32.7324 -32.7324 -19.9111 -19.9111 -19.9109 -19.9109 -18.0467 -18.0467 -18.0463 -18.0463 -17.4819 -17.4819 -17.4816 -17.4816 -6.1517 -6.1517 -6.1310 -6.1310 -6.0205 -6.0205 -5.9957 -5.9957 5.7251 5.7251 5.8941 5.8941 6.6325 6.6325 6.7414 6.7414 7.2689 7.2689 7.5342 7.5342 7.6590 7.6590 7.7438 7.7438 8.8956 8.8956 8.9974 8.9974 9.0152 9.0152 9.1468 9.1468 12.2430 12.2430 12.3976 12.3976 16.2706 16.2706 16.4447 16.4447 16.7293 16.7293 16.7813 16.7813 17.0597 17.0597 17.1044 17.1044 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 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 ( 9204 PWs) bands (ev): -42.0550 -42.0550 -42.0550 -42.0550 -32.7289 -32.7289 -32.7289 -32.7289 -19.9989 -19.9989 -19.9984 -19.9984 -18.1170 -18.1170 -18.1162 -18.1162 -17.4905 -17.4905 -17.4899 -17.4899 -6.2194 -6.2194 -6.1277 -6.1277 -5.9503 -5.9503 -5.8465 -5.8465 5.6799 5.6799 5.9089 5.9089 6.3725 6.3725 6.5705 6.5705 6.8768 6.8768 7.4574 7.4574 7.5457 7.5457 7.6369 7.6369 8.8949 8.8949 8.9589 8.9589 8.9952 8.9952 9.1903 9.1903 12.3704 12.3704 12.6598 12.6598 16.2258 16.2258 16.8521 16.8521 16.8796 16.8796 17.0855 17.0855 17.6162 17.6162 17.6711 17.6711 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 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 0.0931 ( 9208 PWs) bands (ev): -42.0550 -42.0550 -42.0550 -42.0550 -32.7289 -32.7289 -32.7289 -32.7289 -19.9987 -19.9987 -19.9985 -19.9985 -18.1168 -18.1168 -18.1164 -18.1164 -17.4903 -17.4903 -17.4900 -17.4900 -6.2019 -6.2019 -6.1583 -6.1583 -5.9167 -5.9167 -5.8670 -5.8670 5.7314 5.7314 5.8452 5.8452 6.4003 6.4003 6.4831 6.4831 7.0711 7.0711 7.3851 7.3851 7.4975 7.4975 7.5864 7.5864 8.9471 8.9471 8.9926 8.9926 9.0203 9.0203 9.1346 9.1346 12.4396 12.4396 12.5849 12.5849 16.3616 16.3616 16.6810 16.6810 16.9214 16.9214 16.9865 16.9865 17.6271 17.6271 17.6539 17.6539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 9167 PWs) bands (ev): -42.1687 -42.1687 -42.1687 -42.1687 -32.7433 -32.7433 -32.7431 -32.7431 -19.7117 -19.7117 -19.6896 -19.6896 -17.8054 -17.8054 -17.7941 -17.7941 -17.4028 -17.4028 -17.3567 -17.3567 -6.6410 -6.6410 -6.4961 -6.4961 -5.9430 -5.9430 -5.7855 -5.7855 5.7593 5.7593 6.5522 6.5522 7.2408 7.2408 7.3262 7.3262 7.3644 7.3644 7.8269 7.8269 7.9443 7.9443 8.2453 8.2453 8.4331 8.4331 8.5462 8.5462 9.3415 9.3415 9.7174 9.7174 12.4654 12.4654 12.6740 12.6740 15.5983 15.5983 15.9468 15.9468 16.0686 16.0686 16.1009 16.1009 16.2677 16.2677 16.2763 16.2763 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 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 0.0931 ( 9169 PWs) bands (ev): -42.1687 -42.1687 -42.1687 -42.1687 -32.7432 -32.7432 -32.7431 -32.7431 -19.7117 -19.7117 -19.6897 -19.6897 -17.8053 -17.8053 -17.7941 -17.7941 -17.4028 -17.4028 -17.3567 -17.3567 -6.6115 -6.6115 -6.5374 -6.5374 -5.8971 -5.8971 -5.8196 -5.8196 5.8989 5.8989 6.2650 6.2650 7.2050 7.2050 7.2779 7.2779 7.6629 7.6629 7.8114 7.8114 8.0082 8.0082 8.1804 8.1804 8.4618 8.4618 8.5251 8.5251 9.3981 9.3981 9.5870 9.5870 12.5172 12.5172 12.6223 12.6223 15.6669 15.6669 15.8472 15.8472 16.0754 16.0754 16.0839 16.0839 16.3054 16.3054 16.3129 16.3129 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 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 ( 9194 PWs) bands (ev): -42.1025 -42.1025 -42.1025 -42.1025 -32.7348 -32.7348 -32.7348 -32.7348 -19.8698 -19.8698 -19.8105 -19.8105 -17.9838 -17.9838 -17.9409 -17.9409 -17.5478 -17.5478 -17.5041 -17.5041 -6.2296 -6.2296 -6.1183 -6.1183 -6.0636 -6.0636 -5.9726 -5.9726 5.8238 5.8238 6.3035 6.3035 6.8108 6.8108 6.9485 6.9485 7.0873 7.0873 7.4729 7.4729 7.5289 7.5289 8.0199 8.0199 8.5991 8.5991 8.8094 8.8094 9.3174 9.3174 9.3689 9.3689 12.0802 12.0802 12.2736 12.2736 15.9944 15.9944 16.2249 16.2249 16.3574 16.3574 16.7124 16.7124 16.9872 16.9872 17.0250 17.0250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0931 ( 9211 PWs) bands (ev): -42.1025 -42.1025 -42.1025 -42.1025 -32.7348 -32.7348 -32.7348 -32.7348 -19.8698 -19.8698 -19.8105 -19.8105 -17.9838 -17.9838 -17.9409 -17.9409 -17.5478 -17.5478 -17.5041 -17.5041 -6.2176 -6.2176 -6.1525 -6.1525 -6.0267 -6.0267 -5.9872 -5.9872 5.9191 5.9191 6.1526 6.1526 6.8359 6.8359 6.8984 6.8984 7.1654 7.1654 7.3170 7.3170 7.7659 7.7659 7.9871 7.9871 8.6351 8.6351 8.7537 8.7537 9.3114 9.3114 9.3366 9.3366 12.1355 12.1355 12.2348 12.2348 16.0124 16.0124 16.1122 16.1122 16.4930 16.4930 16.6520 16.6520 16.9867 16.9867 17.0180 17.0180 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 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 ( 9215 PWs) bands (ev): -42.0551 -42.0551 -42.0551 -42.0551 -32.7289 -32.7289 -32.7289 -32.7289 -20.0104 -20.0104 -19.9241 -19.9241 -18.1439 -18.1439 -18.0384 -18.0384 -17.5744 -17.5744 -17.5581 -17.5581 -6.2046 -6.2046 -6.1219 -6.1219 -5.9364 -5.9364 -5.8198 -5.8198 5.8915 5.8915 6.2013 6.2013 6.2539 6.2539 6.3910 6.3910 6.7274 6.7274 7.5211 7.5211 7.5915 7.5915 7.9763 7.9763 8.6244 8.6244 8.8837 8.8837 8.9632 8.9632 9.1697 9.1697 12.3047 12.3047 12.5651 12.5651 16.3326 16.3326 16.4120 16.4120 16.5713 16.5713 17.2225 17.2225 17.4954 17.4954 17.7552 17.7552 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 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 0.0931 ( 9217 PWs) bands (ev): -42.0551 -42.0551 -42.0551 -42.0551 -32.7289 -32.7289 -32.7289 -32.7289 -20.0104 -20.0104 -19.9241 -19.9241 -18.1439 -18.1439 -18.0384 -18.0384 -17.5744 -17.5744 -17.5581 -17.5581 -6.1884 -6.1884 -6.1486 -6.1486 -5.9132 -5.9132 -5.8324 -5.8324 5.9573 5.9573 6.1067 6.1067 6.2834 6.2834 6.3379 6.3379 6.8776 6.8776 7.1961 7.1961 7.8469 7.8469 7.9783 7.9783 8.6578 8.6578 8.7873 8.7873 9.0364 9.0364 9.1266 9.1266 12.3715 12.3715 12.5055 12.5055 16.3386 16.3386 16.3770 16.3770 16.6959 16.6959 16.9815 16.9815 17.6081 17.6081 17.7514 17.7514 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 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 ( 9239 PWs) bands (ev): -42.0552 -42.0552 -42.0552 -42.0552 -32.7289 -32.7289 -32.7289 -32.7289 -19.9982 -19.9982 -19.8713 -19.8713 -18.1429 -18.1429 -17.9621 -17.9621 -17.6587 -17.6587 -17.6547 -17.6547 -6.1892 -6.1892 -6.1165 -6.1165 -5.9219 -5.9219 -5.7942 -5.7942 6.1128 6.1128 6.1263 6.1263 6.1302 6.1302 6.5344 6.5344 7.1675 7.1675 7.4532 7.4532 7.4625 7.4625 8.2201 8.2201 8.2975 8.2975 8.5111 8.5111 8.9267 8.9267 9.3650 9.3650 12.3214 12.3214 12.3742 12.3742 15.9255 15.9255 15.9852 15.9852 16.9694 16.9694 17.3718 17.3718 17.4974 17.4974 17.7888 17.7888 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 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 0.0931 ( 9249 PWs) bands (ev): -42.0552 -42.0552 -42.0552 -42.0552 -32.7289 -32.7289 -32.7289 -32.7289 -19.9982 -19.9982 -19.8713 -19.8713 -18.1429 -18.1429 -17.9621 -17.9621 -17.6587 -17.6587 -17.6547 -17.6547 -6.1746 -6.1746 -6.1392 -6.1392 -5.9052 -5.9052 -5.8026 -5.8026 6.1160 6.1160 6.1227 6.1227 6.2188 6.2188 6.4283 6.4283 7.1137 7.1137 7.2966 7.2966 7.7592 7.7592 8.1005 8.1005 8.3859 8.3859 8.4836 8.4836 9.0238 9.0238 9.2508 9.2508 12.3302 12.3302 12.3786 12.3786 15.9336 15.9336 15.9637 15.9637 17.0376 17.0376 17.2255 17.2255 17.5939 17.5939 17.7531 17.7531 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 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 ( 9251 PWs) bands (ev): -42.0355 -42.0355 -42.0354 -42.0354 -32.7265 -32.7265 -32.7265 -32.7265 -20.0493 -20.0493 -19.8912 -19.8912 -18.2337 -18.2337 -17.9688 -17.9688 -17.7265 -17.7265 -17.6778 -17.6778 -6.2143 -6.2143 -6.1788 -6.1788 -5.7994 -5.7994 -5.6755 -5.6755 5.7797 5.7797 5.7806 5.7806 6.5246 6.5246 6.6529 6.6529 7.0326 7.0326 7.5610 7.5610 7.7593 7.7593 7.9137 7.9137 8.1629 8.1629 8.3099 8.3099 8.7750 8.7750 9.1804 9.1804 12.6766 12.6766 12.7836 12.7836 15.6085 15.6085 15.6702 15.6702 17.3205 17.3205 17.6397 17.6397 17.7096 17.7097 17.9552 17.9553 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 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 0.0931 ( 9237 PWs) bands (ev): -42.0354 -42.0354 -42.0354 -42.0354 -32.7265 -32.7265 -32.7265 -32.7265 -20.0493 -20.0493 -19.8912 -19.8912 -18.2337 -18.2337 -17.9688 -17.9688 -17.7265 -17.7265 -17.6778 -17.6778 -6.2061 -6.2061 -6.1884 -6.1884 -5.7959 -5.7959 -5.6778 -5.6778 5.7792 5.7792 5.7796 5.7796 6.6085 6.6085 6.7193 6.7193 6.9527 6.9527 7.1804 7.1804 7.9221 7.9221 8.0341 8.0341 8.1796 8.1796 8.4924 8.4924 8.7465 8.7465 9.0349 9.0349 12.6938 12.6938 12.7697 12.7697 15.6265 15.6265 15.6581 15.6581 17.3566 17.3566 17.5093 17.5093 17.7915 17.7915 17.9549 17.9549 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 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 14.2168 ev ! total energy = -396.29697105 Ry Harris-Foulkes estimate = -396.29697106 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.59084464 Ry hartree contribution = 87.80986565 Ry xc contribution = -74.85488596 Ry ewald contribution = -293.66110609 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file LiNbO2.save init_run : 1.90s CPU 1.99s WALL ( 1 calls) electrons : 52.88s CPU 53.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.72s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 45.55s CPU 46.18s WALL ( 12 calls) sum_band : 6.65s CPU 6.75s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.04s WALL ( 13 calls) newd : 0.62s CPU 0.64s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 500 calls) cegterg : 43.58s CPU 44.09s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.69s WALL ( 240 calls) addusdens : 0.43s CPU 0.44s WALL ( 12 calls) Called by *egterg: h_psi : 27.73s CPU 28.14s WALL ( 1108 calls) s_psi : 1.50s CPU 1.57s WALL ( 1108 calls) g_psi : 0.09s CPU 0.09s WALL ( 848 calls) cdiaghg : 9.04s CPU 9.19s WALL ( 1088 calls) cegterg:over : 1.97s CPU 2.03s WALL ( 848 calls) cegterg:upda : 2.01s CPU 1.95s WALL ( 848 calls) cegterg:last : 0.58s CPU 0.59s WALL ( 240 calls) cdiaghg:chol : 0.59s CPU 0.54s WALL ( 1088 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 1088 calls) cdiaghg:para : 0.65s CPU 0.60s WALL ( 2176 calls) Called by h_psi: h_psi:vloc : 24.05s CPU 24.38s WALL ( 1108 calls) h_psi:vnl : 3.53s CPU 3.60s WALL ( 1108 calls) add_vuspsi : 1.62s CPU 1.70s WALL ( 1108 calls) General routines calbec : 2.56s CPU 2.58s WALL ( 1348 calls) fft : 0.07s CPU 0.07s WALL ( 243 calls) fftw : 27.01s CPU 27.42s WALL ( 210152 calls) Parallel routines fft_scatter : 9.86s CPU 10.01s WALL ( 210395 calls) PWSCF : 0m58.16s CPU 1m 0.18s WALL This run was terminated on: 20:35:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=