Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:37:17 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 16 4 2614 1490 228 Max 25 17 5 2635 1526 259 Sum 835 583 163 94485 54365 8723 bravais-lattice index = 14 lattice parameter (alat) = 6.5762 a.u. unit-cell volume = 1206.0220 (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 = 48.0000 Ry charge density cutoff = 278.0000 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)= 6.576246 celldm(2)= 1.000000 celldm(3)= 4.896552 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 4.896552 ) 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 0.204225 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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 ) ( 2.4482759 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0680751), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0680751), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0680751), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0680751), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0680751), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0680751), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0680751), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 94485 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 54365 G-vectors FFT dimensions: ( 30, 30, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 430, 82) NL pseudopotentials 0.63 Mb ( 215, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2619) G-vector shells 0.01 Mb ( 1203) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 430, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.95938, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 2.6 total cpu time spent up to now is 9.5 secs total energy = -437.31901703 Ry Harris-Foulkes estimate = -437.60520544 Ry estimated scf accuracy < 0.38228309 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 5.8 total cpu time spent up to now is 15.0 secs total energy = -436.23301569 Ry Harris-Foulkes estimate = -438.07888790 Ry estimated scf accuracy < 9.98536671 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 6.7 total cpu time spent up to now is 20.6 secs total energy = -437.49377156 Ry Harris-Foulkes estimate = -437.57257259 Ry estimated scf accuracy < 0.43675163 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 2.4 total cpu time spent up to now is 23.8 secs total energy = -437.51637926 Ry Harris-Foulkes estimate = -437.52860257 Ry estimated scf accuracy < 0.06779099 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-05, avg # of iterations = 3.4 total cpu time spent up to now is 26.8 secs total energy = -437.51227486 Ry Harris-Foulkes estimate = -437.51857902 Ry estimated scf accuracy < 0.02989878 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 4.3 total cpu time spent up to now is 30.1 secs total energy = -437.51313279 Ry Harris-Foulkes estimate = -437.51437949 Ry estimated scf accuracy < 0.00393406 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-06, avg # of iterations = 5.4 total cpu time spent up to now is 34.2 secs total energy = -437.51384208 Ry Harris-Foulkes estimate = -437.51386019 Ry estimated scf accuracy < 0.00008978 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.4 total cpu time spent up to now is 37.4 secs total energy = -437.51383450 Ry Harris-Foulkes estimate = -437.51385730 Ry estimated scf accuracy < 0.00007299 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.3 total cpu time spent up to now is 40.2 secs total energy = -437.51384395 Ry Harris-Foulkes estimate = -437.51384400 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 4.6 total cpu time spent up to now is 44.5 secs total energy = -437.51384433 Ry Harris-Foulkes estimate = -437.51384435 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-11, avg # of iterations = 2.1 total cpu time spent up to now is 47.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6833 PWs) bands (ev): -45.0549 -45.0549 -45.0546 -45.0546 -22.5662 -22.5662 -22.5662 -22.5662 -22.0169 -22.0169 -22.0169 -22.0169 -20.5160 -20.5160 -20.5160 -20.5160 -20.3895 -20.3895 -20.3895 -20.3895 -5.6982 -5.6982 -5.6436 -5.6436 -5.2740 -5.2740 -5.2636 -5.2636 -5.1205 -5.1205 -5.1204 -5.1204 -4.3611 -4.3611 -4.0643 -4.0643 -3.4991 -3.4991 -3.2290 -3.2290 3.9874 3.9874 4.3543 4.3543 6.5464 6.5464 7.4183 7.4183 7.6695 7.6695 7.7499 7.7499 7.7566 7.7566 7.7659 7.7659 8.4204 8.4204 8.4429 8.4429 8.6479 8.6479 8.6702 8.6702 9.1138 9.1138 10.0357 10.0357 11.4649 11.4649 11.6896 11.6896 12.1958 12.1958 12.2699 12.2699 12.2845 12.2845 12.3350 12.3350 12.4137 12.4137 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 0.0681 ( 6797 PWs) bands (ev): -45.0547 -45.0547 -45.0545 -45.0545 -22.5662 -22.5662 -22.5662 -22.5662 -22.0169 -22.0169 -22.0169 -22.0169 -20.5160 -20.5160 -20.5160 -20.5160 -20.3895 -20.3895 -20.3895 -20.3895 -5.6852 -5.6852 -5.6579 -5.6579 -5.2719 -5.2719 -5.2668 -5.2668 -5.1204 -5.1204 -5.1204 -5.1204 -4.2990 -4.2990 -4.1558 -4.1558 -3.4132 -3.4132 -3.2832 -3.2832 4.0671 4.0671 4.2482 4.2482 6.7543 6.7543 7.1870 7.1870 7.6758 7.6758 7.7016 7.7016 7.7589 7.7589 7.7636 7.7636 8.4262 8.4262 8.4374 8.4374 8.6535 8.6535 8.6647 8.6647 9.3846 9.3846 9.8271 9.8271 11.5400 11.5400 11.6489 11.6489 12.2054 12.2054 12.2331 12.2331 12.3321 12.3321 12.3480 12.3480 12.3802 12.3802 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 0.1925-0.0000 ( 6773 PWs) bands (ev): -45.0494 -45.0494 -45.0494 -45.0494 -22.5826 -22.5826 -22.5825 -22.5825 -21.9894 -21.9894 -21.9894 -21.9894 -20.5239 -20.5239 -20.5239 -20.5239 -20.4282 -20.4282 -20.4282 -20.4282 -5.6371 -5.6371 -5.6155 -5.6155 -5.4056 -5.4056 -5.3935 -5.3935 -5.2126 -5.2126 -5.2116 -5.2116 -4.0480 -4.0480 -3.8466 -3.8466 -3.3295 -3.3295 -3.1409 -3.1409 4.3820 4.3820 4.6660 4.6660 6.4154 6.4154 6.7096 6.7096 6.7391 6.7391 6.9669 6.9669 7.8822 7.8822 7.9064 7.9064 7.9552 7.9552 7.9956 7.9956 8.1084 8.1084 8.1552 8.1552 9.4042 9.4042 9.7166 9.7166 10.9253 10.9253 11.4156 11.4156 11.8815 11.8815 12.0866 12.0866 12.1288 12.1288 12.1846 12.1846 12.6062 12.6062 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 0.1925 0.0681 ( 6787 PWs) bands (ev): -45.0495 -45.0495 -45.0494 -45.0494 -22.5826 -22.5826 -22.5826 -22.5826 -21.9894 -21.9894 -21.9894 -21.9894 -20.5239 -20.5239 -20.5239 -20.5239 -20.4282 -20.4282 -20.4282 -20.4282 -5.6317 -5.6317 -5.6209 -5.6209 -5.4029 -5.4029 -5.3969 -5.3969 -5.2124 -5.2124 -5.2119 -5.2119 -4.0055 -4.0055 -3.9073 -3.9073 -3.2718 -3.2718 -3.1799 -3.1799 4.4441 4.4441 4.5843 4.5843 6.5378 6.5378 6.6872 6.6872 6.7553 6.7553 6.8654 6.8654 7.8867 7.8867 7.8991 7.8991 7.9616 7.9616 7.9812 7.9812 8.1142 8.1142 8.1349 8.1349 9.5041 9.5041 9.6570 9.6570 11.0159 11.0159 11.2476 11.2476 11.9765 11.9765 12.0691 12.0691 12.1329 12.1329 12.1651 12.1651 12.6314 12.6314 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 0.3849-0.0000 ( 6760 PWs) bands (ev): -45.0391 -45.0391 -45.0391 -45.0391 -22.6173 -22.6173 -22.6173 -22.6173 -21.9335 -21.9335 -21.9335 -21.9335 -20.5666 -20.5666 -20.5666 -20.5666 -20.4741 -20.4741 -20.4741 -20.4741 -5.8753 -5.8753 -5.8742 -5.8742 -5.4143 -5.4143 -5.4100 -5.4100 -5.2698 -5.2698 -5.2661 -5.2661 -3.3750 -3.3750 -3.3067 -3.3067 -2.9833 -2.9833 -2.9190 -2.9190 4.7970 4.7970 4.8772 4.8772 5.4212 5.4212 5.5862 5.5862 5.5936 5.5936 5.7883 5.7883 7.2384 7.2384 7.2934 7.2934 7.3387 7.3387 7.4075 7.4075 8.2954 8.2954 8.3340 8.3340 9.1472 9.1472 9.1918 9.1918 11.1406 11.1406 11.5889 11.5889 11.9906 11.9906 12.0641 12.0641 12.1221 12.1221 12.6289 12.6289 13.0236 13.0236 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 0.3849 0.0681 ( 6761 PWs) bands (ev): -45.0391 -45.0391 -45.0391 -45.0391 -22.6173 -22.6173 -22.6173 -22.6173 -21.9335 -21.9335 -21.9335 -21.9335 -20.5666 -20.5666 -20.5666 -20.5666 -20.4741 -20.4741 -20.4741 -20.4741 -5.8750 -5.8750 -5.8745 -5.8745 -5.4132 -5.4132 -5.4111 -5.4111 -5.2689 -5.2689 -5.2671 -5.2671 -3.3598 -3.3598 -3.3260 -3.3260 -2.9650 -2.9650 -2.9332 -2.9332 4.8155 4.8155 4.8554 4.8554 5.4462 5.4462 5.5100 5.5100 5.6781 5.6781 5.7566 5.7566 7.2598 7.2598 7.2875 7.2875 7.3476 7.3476 7.3836 7.3836 8.3052 8.3052 8.3245 8.3245 9.1588 9.1588 9.1811 9.1811 11.2178 11.2178 11.4190 11.4190 12.0761 12.0761 12.0996 12.0996 12.1965 12.1965 12.4768 12.4768 13.1298 13.1298 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 ( 6816 PWs) bands (ev): -45.0343 -45.0343 -45.0342 -45.0342 -22.6357 -22.6357 -22.6357 -22.6357 -21.9053 -21.9053 -21.9053 -21.9053 -20.6013 -20.6013 -20.6013 -20.6013 -20.4816 -20.4816 -20.4816 -20.4816 -6.0514 -6.0514 -6.0512 -6.0512 -5.4162 -5.4162 -5.4157 -5.4157 -5.2360 -5.2360 -5.2343 -5.2343 -3.0138 -3.0138 -2.9381 -2.9381 -2.8275 -2.8275 -2.7482 -2.7482 4.1977 4.1977 4.3020 4.3020 4.9746 4.9746 5.1444 5.1444 5.4940 5.4940 5.7089 5.7089 6.9857 6.9857 7.0311 7.0311 7.0560 7.0560 7.3239 7.3239 8.3992 8.3992 8.4625 8.4625 9.1553 9.1553 9.2675 9.2675 11.4703 11.4703 11.6381 11.6381 12.3205 12.3205 12.3305 12.3305 12.4792 12.4792 12.7156 12.7156 12.9956 12.9956 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 0.0681 ( 6780 PWs) bands (ev): -45.0341 -45.0341 -45.0341 -45.0341 -22.6357 -22.6357 -22.6357 -22.6357 -21.9053 -21.9053 -21.9053 -21.9053 -20.6013 -20.6013 -20.6013 -20.6013 -20.4816 -20.4816 -20.4816 -20.4816 -6.0513 -6.0513 -6.0512 -6.0512 -5.4161 -5.4161 -5.4158 -5.4158 -5.2355 -5.2355 -5.2347 -5.2347 -2.9997 -2.9997 -2.9641 -2.9641 -2.8005 -2.8005 -2.7632 -2.7632 4.2211 4.2211 4.2728 4.2728 5.0152 5.0152 5.0978 5.0978 5.5502 5.5502 5.6553 5.6553 7.0037 7.0037 7.0229 7.0229 7.1190 7.1190 7.2556 7.2556 8.4150 8.4150 8.4466 8.4466 9.1856 9.1856 9.2415 9.2415 11.5112 11.5112 11.5952 11.5952 12.3228 12.3228 12.3286 12.3286 12.5234 12.5234 12.6406 12.6406 13.0400 13.1142 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 = 0.1667 0.2887-0.0000 ( 6769 PWs) bands (ev): -45.0418 -45.0418 -45.0416 -45.0416 -22.6114 -22.6114 -22.6048 -22.6048 -21.9476 -21.9476 -21.9476 -21.9476 -20.5456 -20.5456 -20.5454 -20.5454 -20.4789 -20.4789 -20.4695 -20.4695 -5.7567 -5.7567 -5.7558 -5.7558 -5.4337 -5.4337 -5.4261 -5.4261 -5.3000 -5.3000 -5.2951 -5.2951 -3.5510 -3.5510 -3.4622 -3.4622 -3.0657 -3.0657 -2.9847 -2.9847 4.9100 4.9100 5.0735 5.0735 5.7384 5.7384 5.7654 5.7654 6.0934 6.0934 6.2888 6.2888 6.7101 6.7101 6.8194 6.8194 7.7488 7.7488 7.7938 7.7938 7.9300 7.9300 8.0719 8.0719 9.4078 9.4078 9.4769 9.4769 10.8358 10.8358 11.4606 11.4606 11.6279 11.6279 12.0244 12.0244 12.1310 12.1310 12.2971 12.2971 12.9942 12.9942 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 = 0.1667 0.2887 0.0681 ( 6755 PWs) bands (ev): -45.0417 -45.0417 -45.0416 -45.0416 -22.6114 -22.6114 -22.6048 -22.6048 -21.9476 -21.9476 -21.9476 -21.9476 -20.5456 -20.5456 -20.5454 -20.5454 -20.4789 -20.4789 -20.4695 -20.4695 -5.7565 -5.7565 -5.7560 -5.7560 -5.4317 -5.4317 -5.4279 -5.4279 -5.2988 -5.2988 -5.2964 -5.2964 -3.5317 -3.5317 -3.4868 -3.4868 -3.0425 -3.0425 -3.0025 -3.0025 4.9450 4.9450 5.0280 5.0280 5.7389 5.7389 5.7634 5.7634 6.1503 6.1503 6.2519 6.2519 6.7252 6.7252 6.7929 6.7929 7.7489 7.7489 7.7903 7.7903 7.9372 7.9372 8.0694 8.0694 9.4080 9.4080 9.4768 9.4768 10.9458 10.9458 11.2190 11.2190 11.7883 11.7883 11.9384 11.9384 12.2107 12.2107 12.2862 12.2862 13.0250 13.0250 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 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 = 0.1667 0.4811-0.0000 ( 6771 PWs) bands (ev): -45.0340 -45.0340 -45.0340 -45.0340 -22.6412 -22.6412 -22.6278 -22.6278 -21.9053 -21.9053 -21.9053 -21.9053 -20.5909 -20.5909 -20.5769 -20.5769 -20.5035 -20.5035 -20.4988 -20.4988 -5.9577 -5.9577 -5.9576 -5.9576 -5.5057 -5.5057 -5.5055 -5.5055 -5.2566 -5.2566 -5.2546 -5.2546 -3.0085 -3.0085 -2.9632 -2.9632 -2.8014 -2.8014 -2.7618 -2.7618 4.6493 4.6493 4.7511 4.7511 5.1363 5.1363 5.2613 5.2613 5.5767 5.5767 5.7144 5.7144 6.5286 6.5286 6.6681 6.6681 7.1491 7.1491 7.1810 7.1810 7.3707 7.3707 7.5065 7.5065 9.5798 9.5798 9.6800 9.6800 11.5817 11.5817 11.8381 11.8381 11.8994 11.8994 12.2854 12.2854 12.4646 12.4646 12.5439 12.5439 12.8380 12.8380 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 = 0.1667 0.4811 0.0681 ( 6782 PWs) bands (ev): -45.0341 -45.0341 -45.0341 -45.0341 -22.6412 -22.6412 -22.6278 -22.6278 -21.9053 -21.9053 -21.9053 -21.9053 -20.5909 -20.5909 -20.5769 -20.5769 -20.5035 -20.5035 -20.4988 -20.4988 -5.9577 -5.9577 -5.9576 -5.9576 -5.5057 -5.5057 -5.5055 -5.5055 -5.2561 -5.2561 -5.2551 -5.2551 -3.0029 -3.0029 -2.9715 -2.9715 -2.7901 -2.7901 -2.7705 -2.7705 4.6698 4.6698 4.7241 4.7241 5.1487 5.1487 5.2551 5.2551 5.6069 5.6069 5.6776 5.6776 6.5566 6.5566 6.6462 6.6462 7.1567 7.1567 7.1762 7.1762 7.3955 7.3955 7.4783 7.4783 9.5840 9.5840 9.6771 9.6771 11.6195 11.6195 11.7255 11.7255 12.0281 12.0281 12.1873 12.1873 12.4996 12.4996 12.5397 12.5397 12.8759 12.8759 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 = 0.3333 0.5774-0.0000 ( 6807 PWs) bands (ev): -45.0318 -45.0318 -45.0316 -45.0316 -22.6525 -22.6525 -22.6323 -22.6323 -21.8912 -21.8912 -21.8912 -21.8912 -20.5951 -20.5951 -20.5528 -20.5528 -20.5415 -20.5415 -20.5272 -20.5272 -5.8852 -5.8852 -5.8851 -5.8851 -5.6934 -5.6934 -5.6932 -5.6932 -5.2317 -5.2317 -5.2310 -5.2310 -2.8177 -2.8177 -2.7774 -2.7774 -2.6859 -2.6859 -2.6829 -2.6829 4.8593 4.8593 5.0067 5.0067 5.1693 5.1693 5.3845 5.3845 5.6857 5.6857 5.7379 5.7379 5.8262 5.8262 5.8309 5.8309 6.4450 6.4450 6.7246 6.7246 7.0695 7.0695 7.0878 7.0878 10.1141 10.1141 10.2366 10.2366 11.6669 11.6669 11.6719 11.6719 11.8138 11.8138 11.8176 11.8176 12.5732 12.5732 12.6551 12.6551 13.4148 13.4148 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 = 0.3333 0.5774 0.0681 ( 6780 PWs) bands (ev): -45.0316 -45.0316 -45.0315 -45.0315 -22.6525 -22.6525 -22.6323 -22.6323 -21.8912 -21.8912 -21.8912 -21.8912 -20.5951 -20.5951 -20.5528 -20.5528 -20.5415 -20.5415 -20.5272 -20.5272 -5.8851 -5.8851 -5.8851 -5.8851 -5.6934 -5.6934 -5.6932 -5.6932 -5.2315 -5.2315 -5.2311 -5.2311 -2.8177 -2.8177 -2.7774 -2.7774 -2.6859 -2.6859 -2.6829 -2.6829 4.8589 4.8589 5.0061 5.0061 5.1830 5.1830 5.3632 5.3632 5.6936 5.6936 5.7546 5.7546 5.8099 5.8099 5.8229 5.8229 6.4800 6.4800 6.6960 6.6960 7.0703 7.0703 7.0885 7.0885 10.1143 10.1143 10.2367 10.2367 11.6669 11.6669 11.6718 11.6718 11.8132 11.8132 11.8170 11.8170 12.5900 12.5900 12.6794 12.6794 13.2378 13.2378 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 10.5273 ev ! total energy = -437.51384433 Ry Harris-Foulkes estimate = -437.51384433 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.21057258 Ry hartree contribution = 103.38959443 Ry xc contribution = -85.92435775 Ry ewald contribution = -301.76850843 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNbSe2.save init_run : 1.47s CPU 1.55s WALL ( 1 calls) electrons : 42.80s CPU 43.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.15s CPU 1.17s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.07s CPU 36.49s WALL ( 12 calls) sum_band : 5.55s CPU 5.60s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.13s CPU 1.18s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 350 calls) cegterg : 34.45s CPU 34.82s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.86s WALL ( 168 calls) addusdens : 0.92s CPU 0.94s WALL ( 12 calls) Called by *egterg: h_psi : 18.46s CPU 18.75s WALL ( 820 calls) s_psi : 2.65s CPU 2.59s WALL ( 820 calls) g_psi : 0.06s CPU 0.05s WALL ( 638 calls) cdiaghg : 9.43s CPU 9.53s WALL ( 792 calls) cegterg:over : 1.58s CPU 1.56s WALL ( 638 calls) cegterg:upda : 1.46s CPU 1.45s WALL ( 638 calls) cegterg:last : 0.41s CPU 0.45s WALL ( 168 calls) cdiaghg:chol : 0.60s CPU 0.56s WALL ( 792 calls) cdiaghg:inve : 0.32s CPU 0.40s WALL ( 792 calls) cdiaghg:para : 0.68s CPU 0.72s WALL ( 1584 calls) Called by h_psi: h_psi:vloc : 15.03s CPU 15.26s WALL ( 820 calls) h_psi:vnl : 3.38s CPU 3.40s WALL ( 820 calls) add_vuspsi : 1.70s CPU 1.75s WALL ( 820 calls) General routines calbec : 2.31s CPU 2.24s WALL ( 988 calls) fft : 0.13s CPU 0.13s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 16.78s CPU 16.97s WALL ( 174316 calls) interpolate : 0.06s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 5.97s CPU 6.03s WALL ( 174778 calls) PWSCF : 47.70s CPU 49.26s WALL This run was terminated on: 19:38: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=