Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:50:17 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 50 32 9 2212 1118 170 Max 51 33 11 2219 1131 175 Sum 1813 1159 337 79709 40439 6221 bravais-lattice index = 14 lattice parameter (alat) = 10.1384 a.u. unit-cell volume = 1140.1662 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 258.0000 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)= 10.138380 celldm(2)= 1.000000 celldm(3)= 1.263374 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.263374 ) 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 0.791531 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 In 13.00 114.81800 In( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6316869 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6316869 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6316869 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6316869 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6316869 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6316869 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6316869 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6316869 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6316869 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6316869 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6316869 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6316869 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1978829), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3957657), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1978829), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3957657), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1978829), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3957657), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1978829), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3957657), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1978829), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3957657), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1978829), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3957657), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1978829), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3957657), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 79709 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 40439 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 288, 84) NL pseudopotentials 0.45 Mb ( 144, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2219) G-vector shells 0.01 Mb ( 1073) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 288, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 204, 2, 84) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 69.97786, renormalised to 70.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 44.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.2 total cpu time spent up to now is 12.8 secs total energy = -614.51887608 Ry Harris-Foulkes estimate = -614.55939305 Ry estimated scf accuracy < 0.08268341 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -614.53113000 Ry Harris-Foulkes estimate = -614.53829807 Ry estimated scf accuracy < 0.01188105 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 4.5 total cpu time spent up to now is 23.1 secs total energy = -614.53329283 Ry Harris-Foulkes estimate = -614.53745647 Ry estimated scf accuracy < 0.00860482 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.6 total cpu time spent up to now is 27.9 secs total energy = -614.53536383 Ry Harris-Foulkes estimate = -614.53578560 Ry estimated scf accuracy < 0.00107383 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 4.0 total cpu time spent up to now is 33.3 secs total energy = -614.53557911 Ry Harris-Foulkes estimate = -614.53561917 Ry estimated scf accuracy < 0.00008407 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.0 total cpu time spent up to now is 38.1 secs total energy = -614.53559782 Ry Harris-Foulkes estimate = -614.53559777 Ry estimated scf accuracy < 0.00000088 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 4.8 total cpu time spent up to now is 44.1 secs total energy = -614.53559838 Ry Harris-Foulkes estimate = -614.53559839 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 3.9 total cpu time spent up to now is 49.4 secs total energy = -614.53559840 Ry Harris-Foulkes estimate = -614.53559840 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.4 total cpu time spent up to now is 54.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5073 PWs) bands (ev): -32.0785 -32.0785 -32.0122 -32.0122 -32.0108 -32.0108 -31.9892 -31.9892 -13.1273 -13.1273 -13.0985 -13.0985 -13.0355 -13.0355 -12.8808 -12.8808 -11.7953 -11.7953 -11.7404 -11.7404 -11.6194 -11.6194 -11.6114 -11.6114 -11.5950 -11.5950 -11.5810 -11.5810 -11.4488 -11.4488 -11.3512 -11.3512 -3.5817 -3.5817 -3.5803 -3.5803 -3.5704 -3.5704 -3.5634 -3.5634 -2.7367 -2.7367 -2.7349 -2.7349 -2.7292 -2.7292 -2.7249 -2.7249 -2.7200 -2.7200 -2.6962 -2.6962 3.8283 3.8283 5.8261 5.8261 8.3524 8.3524 8.8012 8.8012 8.8989 8.8989 9.9517 9.9517 10.0085 10.0085 10.1590 10.1590 10.4654 10.4654 10.4672 10.4672 10.7968 10.7968 10.8539 10.8539 12.6283 12.6283 12.9620 12.9620 13.0283 13.0283 13.5041 13.5042 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 1.0000 1.0000 1.0000 1.0000 0.8582 0.8582 0.0830 0.0830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1979 ( 5072 PWs) bands (ev): -32.0712 -32.0712 -32.0304 -32.0304 -31.9993 -31.9993 -31.9900 -31.9900 -13.1240 -13.1240 -13.1053 -13.1053 -13.0059 -13.0059 -12.8984 -12.8984 -11.7786 -11.7786 -11.7127 -11.7127 -11.6709 -11.6709 -11.6231 -11.6231 -11.5765 -11.5765 -11.5361 -11.5361 -11.4592 -11.4592 -11.4024 -11.4024 -3.5788 -3.5788 -3.5768 -3.5768 -3.5718 -3.5718 -3.5638 -3.5638 -2.7346 -2.7346 -2.7335 -2.7335 -2.7277 -2.7277 -2.7203 -2.7203 -2.7189 -2.7189 -2.7000 -2.7000 4.0619 4.0619 5.4502 5.4502 8.6325 8.6325 8.9040 8.9040 8.9997 8.9997 9.6069 9.6069 9.7311 9.7311 10.1443 10.1443 10.7761 10.7761 10.7985 10.7985 10.8311 10.8311 10.8734 10.8734 11.6706 11.6706 12.6905 12.6905 13.2054 13.2055 13.2836 13.2836 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 0.9650 0.9650 0.8415 0.8415 0.3269 0.3269 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3958 ( 5066 PWs) bands (ev): -32.0526 -32.0526 -32.0526 -32.0526 -31.9928 -31.9928 -31.9928 -31.9928 -13.1156 -13.1156 -13.1156 -13.1156 -12.9468 -12.9468 -12.9468 -12.9468 -11.7332 -11.7332 -11.7332 -11.7332 -11.6586 -11.6586 -11.6586 -11.6586 -11.5072 -11.5072 -11.5072 -11.5072 -11.4893 -11.4893 -11.4893 -11.4893 -3.5752 -3.5752 -3.5752 -3.5752 -3.5681 -3.5681 -3.5681 -3.5681 -2.7334 -2.7334 -2.7334 -2.7334 -2.7207 -2.7207 -2.7207 -2.7207 -2.7098 -2.7098 -2.7098 -2.7098 4.6898 4.6898 4.6898 4.6898 9.1554 9.1554 9.1554 9.1554 9.2861 9.2861 9.2861 9.2861 9.4964 9.4964 9.4964 9.4964 10.9020 10.9020 10.9020 10.9020 10.9230 10.9230 10.9230 10.9230 11.8681 11.8681 11.8681 11.8681 13.7972 13.7973 13.7976 13.7978 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 0.0026 0.0026 0.0026 0.0026 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5052 PWs) bands (ev): -32.0744 -32.0744 -32.0122 -32.0122 -32.0109 -32.0109 -31.9931 -31.9931 -13.1149 -13.1149 -13.1019 -13.1019 -13.0389 -13.0389 -12.8979 -12.8979 -11.7834 -11.7834 -11.7520 -11.7520 -11.6335 -11.6335 -11.6176 -11.6176 -11.5890 -11.5890 -11.5394 -11.5394 -11.4636 -11.4636 -11.3565 -11.3565 -3.5830 -3.5830 -3.5804 -3.5804 -3.5738 -3.5738 -3.5637 -3.5637 -2.7390 -2.7390 -2.7356 -2.7356 -2.7328 -2.7328 -2.7234 -2.7234 -2.7189 -2.7189 -2.6990 -2.6990 4.0531 4.0531 5.7847 5.7847 8.4922 8.4922 8.9261 8.9261 9.0475 9.0475 9.1037 9.1037 10.1722 10.1722 10.3461 10.3461 10.4274 10.4274 10.6036 10.6036 10.7574 10.7574 10.8337 10.8337 12.7621 12.7621 12.8404 12.8404 13.1674 13.1674 13.2773 13.2774 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 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.2854 0.2854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1979 ( 5078 PWs) bands (ev): -32.0674 -32.0674 -32.0286 -32.0286 -32.0010 -32.0010 -31.9937 -31.9937 -13.1128 -13.1128 -13.1035 -13.1035 -13.0140 -13.0140 -12.9145 -12.9145 -11.7688 -11.7688 -11.7333 -11.7333 -11.6457 -11.6457 -11.6237 -11.6237 -11.5918 -11.5918 -11.5103 -11.5103 -11.4774 -11.4774 -11.4010 -11.4010 -3.5820 -3.5820 -3.5781 -3.5781 -3.5726 -3.5726 -3.5636 -3.5636 -2.7388 -2.7388 -2.7364 -2.7364 -2.7275 -2.7275 -2.7193 -2.7193 -2.7178 -2.7178 -2.7021 -2.7021 4.2764 4.2764 5.5184 5.5184 8.3012 8.3012 9.0421 9.0421 9.1122 9.1122 9.4045 9.4045 9.7935 9.7935 9.9924 9.9924 10.6558 10.6558 10.8392 10.8392 10.9306 10.9306 11.1264 11.1264 12.1682 12.1682 12.6512 12.6512 13.0055 13.0055 13.1318 13.1318 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 1.0000 1.0000 0.2107 0.2107 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3958 ( 5066 PWs) bands (ev): -32.0496 -32.0496 -32.0496 -32.0496 -31.9958 -31.9958 -31.9958 -31.9958 -13.1080 -13.1080 -13.1080 -13.1080 -12.9600 -12.9600 -12.9600 -12.9600 -11.7356 -11.7356 -11.7356 -11.7356 -11.6434 -11.6434 -11.6434 -11.6434 -11.5391 -11.5391 -11.5391 -11.5391 -11.4665 -11.4665 -11.4665 -11.4665 -3.5794 -3.5794 -3.5794 -3.5794 -3.5664 -3.5664 -3.5664 -3.5664 -2.7377 -2.7377 -2.7377 -2.7377 -2.7196 -2.7196 -2.7196 -2.7196 -2.7101 -2.7101 -2.7101 -2.7101 4.8647 4.8647 4.8647 4.8647 8.5977 8.5977 8.5977 8.5977 9.3772 9.3772 9.3772 9.3772 9.8039 9.8039 9.8039 9.8039 10.9721 10.9721 10.9721 10.9721 11.0086 11.0086 11.0086 11.0086 12.2459 12.2459 12.2459 12.2459 13.1889 13.1889 13.1889 13.1889 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5060 PWs) bands (ev): -32.0647 -32.0647 -32.0121 -32.0121 -32.0112 -32.0112 -32.0025 -32.0025 -13.1084 -13.1084 -13.0849 -13.0849 -13.0412 -13.0412 -12.9419 -12.9419 -11.7902 -11.7902 -11.7354 -11.7354 -11.6487 -11.6487 -11.6009 -11.6009 -11.5713 -11.5713 -11.5360 -11.5360 -11.4744 -11.4744 -11.3624 -11.3624 -3.5878 -3.5878 -3.5856 -3.5856 -3.5724 -3.5724 -3.5655 -3.5655 -2.7466 -2.7466 -2.7434 -2.7434 -2.7296 -2.7296 -2.7231 -2.7231 -2.7158 -2.7158 -2.7046 -2.7046 4.6461 4.6461 5.6676 5.6676 8.0112 8.0112 8.8768 8.8768 9.1953 9.1953 9.5103 9.5103 10.0299 10.0299 10.2389 10.2389 10.3290 10.3290 10.8862 10.8862 10.9716 10.9716 11.2551 11.2551 12.2886 12.2886 12.3649 12.3649 12.4147 12.4147 12.8594 12.8594 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 1.0000 1.0000 0.0084 0.0084 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 0.1979 ( 5043 PWs) bands (ev): -32.0582 -32.0582 -32.0243 -32.0243 -32.0055 -32.0055 -32.0025 -32.0025 -13.0981 -13.0981 -13.0843 -13.0843 -13.0294 -13.0294 -12.9554 -12.9554 -11.7688 -11.7688 -11.7271 -11.7271 -11.6519 -11.6519 -11.6079 -11.6079 -11.5835 -11.5835 -11.5128 -11.5128 -11.4833 -11.4833 -11.4014 -11.4014 -3.5874 -3.5874 -3.5856 -3.5856 -3.5693 -3.5693 -3.5643 -3.5643 -2.7463 -2.7463 -2.7440 -2.7440 -2.7252 -2.7252 -2.7193 -2.7193 -2.7150 -2.7150 -2.7061 -2.7061 4.8363 4.8363 5.6197 5.6197 7.9228 7.9228 8.3444 8.3444 9.5582 9.5582 9.6277 9.6277 9.8808 9.8808 10.0744 10.0744 10.4535 10.4535 10.8700 10.8700 11.2522 11.2522 11.6287 11.6287 11.8174 11.8174 12.2992 12.2992 12.4504 12.4504 12.8373 12.8374 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 1.0000 1.0000 0.0271 0.0271 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 0.3849-0.3958 ( 5050 PWs) bands (ev): -32.0421 -32.0421 -32.0421 -32.0421 -32.0032 -32.0032 -32.0032 -32.0032 -13.0871 -13.0871 -13.0871 -13.0871 -12.9920 -12.9920 -12.9920 -12.9920 -11.7311 -11.7311 -11.7311 -11.7311 -11.6406 -11.6406 -11.6406 -11.6406 -11.5452 -11.5452 -11.5452 -11.5452 -11.4601 -11.4601 -11.4601 -11.4601 -3.5864 -3.5864 -3.5864 -3.5864 -3.5646 -3.5646 -3.5646 -3.5646 -2.7453 -2.7453 -2.7453 -2.7453 -2.7186 -2.7186 -2.7186 -2.7186 -2.7105 -2.7105 -2.7105 -2.7105 5.2895 5.2895 5.2895 5.2895 7.9592 7.9592 7.9592 7.9592 9.7068 9.7068 9.7068 9.7068 9.8126 9.8126 9.8126 9.8126 11.0095 11.0095 11.0095 11.0095 11.1245 11.1245 11.1245 11.1245 12.2263 12.2263 12.2263 12.2263 12.8700 12.8700 12.8700 12.8701 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5052 PWs) bands (ev): -32.0586 -32.0586 -32.0121 -32.0121 -32.0120 -32.0120 -32.0077 -32.0077 -13.1116 -13.1116 -13.0707 -13.0707 -13.0250 -13.0250 -12.9805 -12.9805 -11.7993 -11.7993 -11.7232 -11.7232 -11.6148 -11.6148 -11.6132 -11.6132 -11.5725 -11.5725 -11.5600 -11.5600 -11.4657 -11.4657 -11.3630 -11.3630 -3.5913 -3.5913 -3.5885 -3.5885 -3.5692 -3.5692 -3.5675 -3.5675 -2.7514 -2.7514 -2.7463 -2.7463 -2.7269 -2.7269 -2.7254 -2.7254 -2.7117 -2.7117 -2.7085 -2.7085 5.2154 5.2154 5.4346 5.4346 7.4525 7.4525 9.2265 9.2265 9.6677 9.6677 9.6825 9.6825 9.7978 9.7978 9.9925 9.9925 10.1681 10.1681 10.9896 10.9896 11.2882 11.2882 11.5836 11.5836 11.9491 11.9491 12.0739 12.0739 12.1335 12.1335 12.3771 12.3771 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 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 0.1979 ( 5046 PWs) bands (ev): -32.0522 -32.0522 -32.0211 -32.0211 -32.0092 -32.0092 -32.0079 -32.0079 -13.0931 -13.0931 -13.0684 -13.0684 -13.0263 -13.0263 -12.9907 -12.9907 -11.7743 -11.7743 -11.7159 -11.7159 -11.6385 -11.6385 -11.6285 -11.6285 -11.5680 -11.5680 -11.5232 -11.5232 -11.4792 -11.4792 -11.4015 -11.4015 -3.5908 -3.5908 -3.5888 -3.5888 -3.5668 -3.5668 -3.5655 -3.5655 -2.7507 -2.7507 -2.7471 -2.7471 -2.7242 -2.7242 -2.7201 -2.7201 -2.7130 -2.7130 -2.7080 -2.7080 5.3462 5.3462 5.5293 5.5293 7.4828 7.4828 8.3921 8.3921 9.3454 9.3454 9.9823 9.9823 10.0750 10.0750 10.1804 10.1804 10.3069 10.3069 10.8894 10.8894 11.2949 11.2950 11.7414 11.7414 11.7580 11.7580 11.7987 11.7987 12.2571 12.2571 12.6794 12.6794 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 1.0000 1.0000 0.0066 0.0066 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 = 0.0000-0.5774-0.3958 ( 5048 PWs) bands (ev): -32.0369 -32.0369 -32.0369 -32.0369 -32.0083 -32.0083 -32.0083 -32.0083 -13.0687 -13.0687 -13.0687 -13.0687 -13.0158 -13.0158 -13.0158 -13.0158 -11.7238 -11.7238 -11.7238 -11.7238 -11.6544 -11.6544 -11.6544 -11.6544 -11.5288 -11.5288 -11.5288 -11.5288 -11.4662 -11.4662 -11.4662 -11.4662 -3.5896 -3.5896 -3.5896 -3.5896 -3.5639 -3.5639 -3.5639 -3.5639 -2.7489 -2.7489 -2.7489 -2.7489 -2.7186 -2.7186 -2.7186 -2.7186 -2.7103 -2.7103 -2.7103 -2.7103 5.5681 5.5681 5.5681 5.5681 7.6643 7.6643 7.6643 7.6643 9.6430 9.6430 9.6430 9.6430 10.0054 10.0054 10.0054 10.0054 10.9184 10.9184 10.9184 10.9184 11.2069 11.2069 11.2069 11.2069 11.9963 11.9963 11.9963 11.9963 12.5925 12.5925 12.5925 12.5925 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 0.0008 0.0008 0.0008 0.0008 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 ( 5044 PWs) bands (ev): -32.0674 -32.0674 -32.0121 -32.0121 -32.0110 -32.0110 -31.9999 -31.9999 -13.1067 -13.1067 -13.0924 -13.0924 -13.0430 -13.0430 -12.9286 -12.9286 -11.7810 -11.7810 -11.7492 -11.7492 -11.6491 -11.6491 -11.6063 -11.6063 -11.5716 -11.5716 -11.5297 -11.5297 -11.4736 -11.4736 -11.3629 -11.3629 -3.5867 -3.5867 -3.5837 -3.5837 -3.5734 -3.5734 -3.5648 -3.5648 -2.7441 -2.7441 -2.7421 -2.7421 -2.7310 -2.7310 -2.7219 -2.7219 -2.7174 -2.7174 -2.7030 -2.7030 4.4627 4.4627 5.7161 5.7161 8.4398 8.4398 8.7621 8.7621 8.9280 8.9280 9.2506 9.2506 10.1312 10.1312 10.2011 10.2011 10.7140 10.7140 10.7453 10.7453 10.7688 10.7688 11.1130 11.1130 12.3699 12.3699 12.4763 12.4763 12.6379 12.6379 13.3445 13.3445 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 0.9996 0.9996 0.9963 0.9963 0.9793 0.9793 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 0.1979 ( 5064 PWs) bands (ev): -32.0608 -32.0608 -32.0255 -32.0255 -32.0042 -32.0042 -32.0001 -32.0001 -13.0998 -13.0998 -13.0922 -13.0922 -13.0265 -13.0265 -12.9432 -12.9432 -11.7635 -11.7635 -11.7358 -11.7358 -11.6494 -11.6494 -11.6149 -11.6149 -11.5808 -11.5808 -11.5140 -11.5140 -11.4797 -11.4797 -11.4024 -11.4024 -3.5861 -3.5861 -3.5837 -3.5837 -3.5703 -3.5703 -3.5639 -3.5639 -2.7439 -2.7439 -2.7427 -2.7427 -2.7260 -2.7260 -2.7186 -2.7186 -2.7161 -2.7161 -2.7051 -2.7051 4.6648 4.6648 5.6078 5.6078 8.1450 8.1450 8.4560 8.4560 9.2878 9.2878 9.6177 9.6177 9.8047 9.8047 9.9492 9.9492 10.6867 10.6867 10.8673 10.8673 11.0777 11.0777 11.5436 11.5436 12.0127 12.0127 12.2573 12.2573 12.7669 12.7669 12.9614 12.9614 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 0.9999 0.9999 0.0328 0.0328 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 0.2887-0.3958 ( 5060 PWs) bands (ev): -32.0442 -32.0442 -32.0442 -32.0442 -32.0011 -32.0011 -32.0011 -32.0011 -13.0944 -13.0944 -13.0926 -13.0926 -12.9834 -12.9834 -12.9821 -12.9821 -11.7445 -11.7445 -11.7189 -11.7189 -11.6410 -11.6410 -11.6389 -11.6389 -11.5481 -11.5481 -11.5443 -11.5443 -11.4754 -11.4754 -11.4466 -11.4466 -3.5850 -3.5850 -3.5844 -3.5844 -3.5655 -3.5655 -3.5644 -3.5644 -2.7436 -2.7436 -2.7433 -2.7433 -2.7191 -2.7191 -2.7181 -2.7181 -2.7117 -2.7117 -2.7095 -2.7095 5.1662 5.1662 5.1687 5.1687 8.1599 8.1599 8.1599 8.1599 9.4935 9.4935 9.5076 9.5076 9.8286 9.8286 9.8561 9.8561 11.0301 11.0301 11.0452 11.0452 11.1091 11.1091 11.1212 11.1212 12.3217 12.3217 12.3287 12.3287 12.9563 12.9563 12.9638 12.9638 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5046 PWs) bands (ev): -32.0586 -32.0586 -32.0120 -32.0120 -32.0116 -32.0116 -32.0082 -32.0082 -13.1113 -13.1113 -13.0634 -13.0634 -13.0377 -13.0377 -12.9755 -12.9755 -11.7907 -11.7907 -11.7344 -11.7344 -11.6384 -11.6384 -11.5961 -11.5961 -11.5725 -11.5725 -11.5505 -11.5505 -11.4607 -11.4607 -11.3682 -11.3682 -3.5912 -3.5912 -3.5891 -3.5891 -3.5700 -3.5700 -3.5665 -3.5665 -2.7503 -2.7503 -2.7477 -2.7477 -2.7299 -2.7299 -2.7222 -2.7222 -2.7133 -2.7133 -2.7070 -2.7070 5.0848 5.0848 5.5670 5.5670 7.7461 7.7461 8.8985 8.8985 9.2238 9.2238 9.2856 9.2856 9.8957 9.8957 10.5443 10.5443 10.6617 10.6617 10.7487 10.7487 11.0783 11.0783 11.4259 11.4259 12.1130 12.1130 12.1865 12.1865 12.4079 12.4080 12.5979 12.5979 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 1.0000 1.0000 0.9952 0.9952 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 0.1979 ( 5050 PWs) bands (ev): -32.0523 -32.0523 -32.0210 -32.0210 -32.0090 -32.0090 -32.0082 -32.0082 -13.0938 -13.0938 -13.0633 -13.0633 -13.0350 -13.0350 -12.9864 -12.9864 -11.7672 -11.7672 -11.7253 -11.7253 -11.6504 -11.6504 -11.6137 -11.6137 -11.5664 -11.5664 -11.5328 -11.5328 -11.4662 -11.4662 -11.4068 -11.4068 -3.5908 -3.5908 -3.5891 -3.5891 -3.5675 -3.5675 -3.5646 -3.5646 -2.7499 -2.7499 -2.7480 -2.7480 -2.7255 -2.7255 -2.7187 -2.7187 -2.7135 -2.7135 -2.7077 -2.7077 5.2389 5.2389 5.6197 5.6197 7.7917 7.7917 8.3415 8.3415 9.0526 9.0526 9.6014 9.6014 9.8518 9.8518 10.1134 10.1134 10.7951 10.7951 11.0056 11.0056 11.3254 11.3254 11.5837 11.5837 11.8068 11.8068 11.9208 11.9208 12.5653 12.5653 12.7317 12.7317 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 0.8726 0.8726 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 0.4811-0.3958 ( 5050 PWs) bands (ev): -32.0370 -32.0370 -32.0370 -32.0370 -32.0083 -32.0083 -32.0083 -32.0083 -13.0718 -13.0718 -13.0676 -13.0676 -13.0158 -13.0158 -13.0139 -13.0139 -11.7386 -11.7386 -11.7010 -11.7010 -11.6761 -11.6761 -11.6338 -11.6338 -11.5491 -11.5491 -11.5136 -11.5136 -11.4866 -11.4866 -11.4474 -11.4474 -3.5903 -3.5903 -3.5891 -3.5891 -3.5649 -3.5649 -3.5628 -3.5628 -2.7489 -2.7489 -2.7488 -2.7488 -2.7193 -2.7193 -2.7172 -2.7172 -2.7129 -2.7129 -2.7089 -2.7089 5.5404 5.5404 5.5471 5.5471 7.8621 7.8621 7.8664 7.8664 9.2745 9.2745 9.2954 9.2954 9.8847 9.8847 9.9334 9.9334 11.1260 11.1260 11.1419 11.1419 11.2687 11.2687 11.2709 11.2709 11.8939 11.8939 11.9058 11.9058 12.7631 12.7631 12.8141 12.8141 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5028 PWs) bands (ev): -32.0549 -32.0549 -32.0120 -32.0120 -32.0117 -32.0117 -32.0117 -32.0117 -13.1124 -13.1124 -13.0419 -13.0419 -13.0345 -13.0345 -13.0048 -13.0048 -11.7856 -11.7856 -11.7400 -11.7400 -11.6336 -11.6336 -11.6041 -11.6041 -11.5690 -11.5690 -11.5499 -11.5499 -11.4498 -11.4498 -11.3752 -11.3752 -3.5932 -3.5932 -3.5909 -3.5909 -3.5691 -3.5691 -3.5664 -3.5664 -2.7510 -2.7510 -2.7510 -2.7510 -2.7314 -2.7314 -2.7209 -2.7209 -2.7122 -2.7122 -2.7077 -2.7077 5.4304 5.4304 5.4381 5.4381 7.7963 7.7963 8.6655 8.6655 8.7349 8.7349 9.8231 9.8231 9.8533 9.8533 10.0233 10.0233 10.9109 10.9109 10.9621 10.9621 11.3392 11.3392 11.3561 11.3561 12.3318 12.3318 12.3357 12.3357 12.3877 12.3877 12.6160 12.6160 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 0.0014 0.0014 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 0.1979 ( 5040 PWs) bands (ev): -32.0486 -32.0486 -32.0183 -32.0183 -32.0117 -32.0117 -32.0117 -32.0117 -13.0915 -13.0915 -13.0423 -13.0423 -13.0357 -13.0357 -13.0146 -13.0146 -11.7588 -11.7588 -11.7352 -11.7352 -11.6480 -11.6480 -11.6102 -11.6102 -11.5684 -11.5684 -11.5382 -11.5382 -11.4493 -11.4493 -11.4168 -11.4168 -3.5927 -3.5927 -3.5907 -3.5907 -3.5671 -3.5671 -3.5642 -3.5642 -2.7508 -2.7508 -2.7508 -2.7508 -2.7266 -2.7266 -2.7179 -2.7179 -2.7129 -2.7129 -2.7082 -2.7082 5.5380 5.5380 5.5470 5.5470 8.0541 8.0541 8.3827 8.3827 8.4182 8.4182 9.4879 9.4879 9.8719 9.8719 9.8867 9.8867 11.0129 11.0129 11.2661 11.2661 11.3375 11.3375 11.3512 11.3512 12.0769 12.0769 12.1095 12.1095 12.4343 12.4343 12.5632 12.5632 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 0.0000 0.0000 k = 0.3333 0.5774-0.3958 ( 5064 PWs) bands (ev): -32.0336 -32.0336 -32.0336 -32.0336 -32.0117 -32.0117 -32.0117 -32.0117 -13.0559 -13.0559 -13.0427 -13.0427 -13.0400 -13.0400 -13.0359 -13.0359 -11.7298 -11.7298 -11.7059 -11.7059 -11.6859 -11.6859 -11.6167 -11.6167 -11.5691 -11.5691 -11.4955 -11.4955 -11.4905 -11.4905 -11.4489 -11.4489 -3.5922 -3.5922 -3.5906 -3.5906 -3.5651 -3.5651 -3.5620 -3.5620 -2.7506 -2.7506 -2.7506 -2.7506 -2.7195 -2.7195 -2.7159 -2.7159 -2.7147 -2.7147 -2.7085 -2.7085 5.6640 5.6640 5.6750 5.6750 8.0901 8.0901 8.1050 8.1050 8.6928 8.6928 8.7105 8.7105 9.9105 9.9105 9.9521 9.9521 11.2377 11.2377 11.2506 11.2506 11.3407 11.3407 11.3420 11.3420 11.8675 11.8675 11.9070 11.9070 12.5213 12.5213 12.6112 12.6112 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 0.0000 0.0000 the Fermi energy is 10.8213 ev ! total energy = -614.53559840 Ry Harris-Foulkes estimate = -614.53559840 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -151.36437217 Ry hartree contribution = 111.46276666 Ry xc contribution = -163.98898136 Ry ewald contribution = -410.64462789 Ry smearing contrib. (-TS) = -0.00038364 Ry convergence has been achieved in 9 iterations Writing output data file Y2In.save init_run : 2.33s CPU 2.44s WALL ( 1 calls) electrons : 48.95s CPU 49.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.09s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 41.13s CPU 41.69s WALL ( 10 calls) sum_band : 6.84s CPU 6.90s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.98s CPU 1.01s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 441 calls) cegterg : 39.33s CPU 39.82s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.45s CPU 1.45s WALL ( 210 calls) addusdens : 0.59s CPU 0.59s WALL ( 10 calls) Called by *egterg: h_psi : 24.88s CPU 25.19s WALL ( 953 calls) s_psi : 2.10s CPU 2.11s WALL ( 953 calls) g_psi : 0.06s CPU 0.05s WALL ( 722 calls) cdiaghg : 10.12s CPU 10.30s WALL ( 911 calls) cegterg:over : 1.43s CPU 1.41s WALL ( 722 calls) cegterg:upda : 0.98s CPU 1.05s WALL ( 722 calls) cegterg:last : 0.41s CPU 0.41s WALL ( 210 calls) cdiaghg:chol : 0.56s CPU 0.61s WALL ( 911 calls) cdiaghg:inve : 0.34s CPU 0.41s WALL ( 911 calls) cdiaghg:para : 0.78s CPU 0.75s WALL ( 1822 calls) Called by h_psi: h_psi:vloc : 20.65s CPU 20.93s WALL ( 953 calls) h_psi:vnl : 4.14s CPU 4.18s WALL ( 953 calls) add_vuspsi : 2.32s CPU 2.35s WALL ( 953 calls) General routines calbec : 2.45s CPU 2.49s WALL ( 1163 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 23.12s CPU 23.36s WALL ( 227464 calls) interpolate : 0.03s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 7.46s CPU 7.53s WALL ( 227848 calls) PWSCF : 54.82s CPU 56.53s WALL This run was terminated on: 19:51:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=