Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:29:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 61 26 7 3953 1120 171 Max 62 27 8 3962 1137 180 Sum 2221 955 283 142477 40689 6293 bravais-lattice index = 14 lattice parameter (alat) = 8.7041 a.u. unit-cell volume = 965.7322 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 8.704078 celldm(2)= 1.000000 celldm(3)= 1.691055 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 1.691055 ) 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 0.591347 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 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 ) ( -0.8455276 ) 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 ) ( 0.8455276 ) 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 ) ( -0.8455276 ) 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 ) ( -0.8455276 ) 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 ) ( 0.8455276 ) 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 ) ( 0.8455276 ) 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 ) ( 0.8455276 ) 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 ) ( -0.8455276 ) 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 ) ( 0.8455276 ) 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 ) ( 0.8455276 ) 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 ) ( -0.8455276 ) 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 ) ( -0.8455276 ) 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 0.1971156), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1971156), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1971156), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1971156), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1971156), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1971156), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1971156), 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: 142477 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 40689 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 296, 62) NL pseudopotentials 0.46 Mb ( 148, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3955) G-vector shells 0.01 Mb ( 1709) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 296, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 51.98891, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.13E-04, avg # of iterations = 6.3 total cpu time spent up to now is 11.2 secs total energy = -360.24904991 Ry Harris-Foulkes estimate = -360.60762357 Ry estimated scf accuracy < 0.46047117 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-04, avg # of iterations = 4.6 total cpu time spent up to now is 14.6 secs total energy = -360.37977451 Ry Harris-Foulkes estimate = -360.72624876 Ry estimated scf accuracy < 0.70531236 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-04, avg # of iterations = 2.2 total cpu time spent up to now is 17.0 secs total energy = -360.48280003 Ry Harris-Foulkes estimate = -360.49062100 Ry estimated scf accuracy < 0.01417454 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.73E-05, avg # of iterations = 11.4 total cpu time spent up to now is 21.4 secs total energy = -360.50547017 Ry Harris-Foulkes estimate = -360.51006453 Ry estimated scf accuracy < 0.01683031 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.73E-05, avg # of iterations = 4.1 total cpu time spent up to now is 23.8 secs total energy = -360.50473495 Ry Harris-Foulkes estimate = -360.50609140 Ry estimated scf accuracy < 0.00624162 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.20E-05, avg # of iterations = 8.7 total cpu time spent up to now is 26.8 secs total energy = -360.50378595 Ry Harris-Foulkes estimate = -360.50508931 Ry estimated scf accuracy < 0.00235831 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.54E-06, avg # of iterations = 8.9 total cpu time spent up to now is 31.0 secs total energy = -360.50511088 Ry Harris-Foulkes estimate = -360.50533371 Ry estimated scf accuracy < 0.00073098 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.41E-06, avg # of iterations = 4.9 total cpu time spent up to now is 33.5 secs total energy = -360.50504104 Ry Harris-Foulkes estimate = -360.50514311 Ry estimated scf accuracy < 0.00023135 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 4.9 total cpu time spent up to now is 36.6 secs total energy = -360.50511023 Ry Harris-Foulkes estimate = -360.50511150 Ry estimated scf accuracy < 0.00000190 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 5.6 total cpu time spent up to now is 40.5 secs total energy = -360.50511497 Ry Harris-Foulkes estimate = -360.50511526 Ry estimated scf accuracy < 0.00000150 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 1.0 total cpu time spent up to now is 42.5 secs total energy = -360.50511474 Ry Harris-Foulkes estimate = -360.50511501 Ry estimated scf accuracy < 0.00000077 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 3.2 total cpu time spent up to now is 44.9 secs total energy = -360.50511479 Ry Harris-Foulkes estimate = -360.50511483 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 5.6 total cpu time spent up to now is 48.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5143 PWs) bands (ev): -31.2711 -31.2711 -31.2655 -31.2655 -12.5721 -12.5721 -12.5352 -12.5352 -12.2191 -12.2191 -12.1653 -12.1653 -12.1489 -12.1489 -12.1380 -12.1380 -1.0370 -1.0370 -0.3456 -0.3456 3.4313 3.4313 3.5406 3.5406 4.2853 4.2853 4.3998 4.3998 4.4589 4.4589 4.7368 4.7368 5.5989 5.5989 5.6349 5.6349 5.7851 5.7851 5.8796 5.8796 6.4332 6.4332 9.3617 9.3617 9.5332 9.5332 9.6404 9.6404 9.9032 9.9032 10.4053 10.4053 10.7379 10.7379 11.1985 11.1985 11.8806 11.8806 11.8845 11.8845 11.9512 11.9512 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 0.0934 0.0934 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 0.1971 ( 5096 PWs) bands (ev): -31.2697 -31.2697 -31.2669 -31.2669 -12.5614 -12.5614 -12.5428 -12.5428 -12.2074 -12.2074 -12.1803 -12.1803 -12.1460 -12.1460 -12.1407 -12.1407 -0.8803 -0.8803 -0.5364 -0.5364 3.4580 3.4580 3.5125 3.5125 4.3232 4.3232 4.3890 4.3890 4.4561 4.4561 4.5651 4.5651 5.6630 5.6630 5.6832 5.6832 5.7444 5.7444 5.8025 5.8025 7.1752 7.1752 8.5982 8.5982 9.6213 9.6213 9.9273 9.9273 10.0349 10.0349 10.2381 10.2381 10.4029 10.4029 10.6342 10.6342 12.1237 12.1237 12.1467 12.1467 12.6179 12.6179 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 0.1100 0.1100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5106 PWs) bands (ev): -31.2708 -31.2708 -31.2652 -31.2652 -12.5722 -12.5722 -12.5377 -12.5377 -12.2195 -12.2195 -12.1668 -12.1668 -12.1534 -12.1534 -12.1416 -12.1416 -0.8120 -0.8120 -0.2165 -0.2165 3.5061 3.5061 3.5544 3.5544 4.3325 4.3325 4.3646 4.3646 4.5066 4.5066 4.6338 4.6338 5.5242 5.5242 5.5677 5.5677 5.8136 5.8136 6.2293 6.2293 6.5496 6.5496 7.6932 7.6932 8.5320 8.5320 9.1283 9.1283 9.4928 9.4928 9.7354 9.7354 10.9312 10.9312 11.7094 11.7094 11.9236 11.9237 12.3188 12.3189 13.1114 13.1122 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 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 0.1971 ( 5102 PWs) bands (ev): -31.2694 -31.2694 -31.2666 -31.2666 -12.5621 -12.5621 -12.5449 -12.5449 -12.2080 -12.2080 -12.1816 -12.1816 -12.1505 -12.1505 -12.1446 -12.1446 -0.6734 -0.6734 -0.3762 -0.3762 3.5117 3.5117 3.5370 3.5370 4.3398 4.3398 4.3575 4.3575 4.4909 4.4909 4.5302 4.5302 5.5416 5.5416 5.5609 5.5609 5.8511 5.8511 5.9981 5.9981 7.4006 7.4006 7.9061 7.9061 8.1643 8.1643 9.0541 9.0541 9.2943 9.2943 9.5662 9.5662 11.0960 11.0960 11.4762 11.4762 12.1933 12.1933 12.3197 12.3197 12.6405 12.6405 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 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 ( 5082 PWs) bands (ev): -31.2702 -31.2702 -31.2647 -31.2647 -12.5727 -12.5727 -12.5428 -12.5428 -12.2204 -12.2204 -12.1725 -12.1725 -12.1597 -12.1597 -12.1487 -12.1487 -0.2652 -0.2652 0.0679 0.0679 3.5778 3.5778 3.7159 3.7159 4.3091 4.3091 4.3425 4.3425 4.5630 4.5630 4.6602 4.6602 5.4770 5.4770 5.5000 5.5000 5.8436 5.8436 6.1531 6.1531 6.2440 6.2440 6.6679 6.6679 7.3956 7.3956 8.3286 8.3286 8.3826 8.3826 9.3736 9.3736 10.5695 10.5695 11.5399 11.5399 12.0921 12.0921 12.8597 12.8598 13.3762 13.3802 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 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 0.1971 ( 5088 PWs) bands (ev): -31.2688 -31.2688 -31.2661 -31.2661 -12.5638 -12.5638 -12.5489 -12.5489 -12.2094 -12.2094 -12.1846 -12.1846 -12.1584 -12.1584 -12.1521 -12.1521 -0.1795 -0.1795 -0.0121 -0.0121 3.5948 3.5948 3.6621 3.6621 4.3023 4.3023 4.3179 4.3179 4.5493 4.5493 4.5975 4.5975 5.4740 5.4740 5.4841 5.4841 5.9012 5.9012 6.0524 6.0524 6.3026 6.3026 6.5139 6.5139 8.1523 8.1523 8.3598 8.3598 8.3821 8.3821 9.3697 9.3697 10.7323 10.7323 10.9942 10.9942 11.9968 11.9968 12.7692 12.7692 13.1635 13.1640 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 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 ( 5074 PWs) bands (ev): -31.2699 -31.2699 -31.2645 -31.2645 -12.5730 -12.5730 -12.5455 -12.5455 -12.2208 -12.2208 -12.1768 -12.1768 -12.1615 -12.1615 -12.1520 -12.1520 0.1237 0.1237 0.1880 0.1880 3.6275 3.6275 4.0558 4.0558 4.1139 4.1139 4.2017 4.2017 4.5352 4.5352 4.7346 4.7346 5.4672 5.4672 5.5047 5.5047 5.5318 5.5318 5.7499 5.7499 6.1176 6.1176 6.2213 6.2213 7.7754 7.7754 7.9228 7.9228 8.1645 8.1645 8.9568 8.9568 10.3909 10.3909 11.2096 11.2096 12.3461 12.3461 13.1127 13.1127 13.4474 13.4485 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 0.2289 0.2289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1971 ( 5092 PWs) bands (ev): -31.2685 -31.2685 -31.2658 -31.2658 -12.5648 -12.5648 -12.5511 -12.5511 -12.2102 -12.2102 -12.1867 -12.1867 -12.1618 -12.1618 -12.1557 -12.1557 0.1479 0.1479 0.1805 0.1805 3.7136 3.7136 3.9278 3.9278 4.1462 4.1462 4.1842 4.1842 4.5125 4.5125 4.5850 4.5850 5.4610 5.4610 5.4844 5.4844 5.5996 5.5996 5.7030 5.7030 6.1197 6.1197 6.1788 6.1788 7.8200 7.8200 7.8971 7.8971 8.7786 8.7786 9.4092 9.4092 10.5217 10.5217 10.7405 10.7405 11.8600 11.8600 12.4810 12.4810 13.4237 13.4237 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 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 ( 5095 PWs) bands (ev): -31.2703 -31.2703 -31.2649 -31.2649 -12.5725 -12.5725 -12.5415 -12.5415 -12.2201 -12.2201 -12.1701 -12.1701 -12.1593 -12.1593 -12.1471 -12.1471 -0.4222 -0.4222 -0.0033 -0.0033 3.5691 3.5691 3.6268 3.6268 4.3423 4.3423 4.3829 4.3829 4.5491 4.5491 4.6498 4.6498 5.4352 5.4352 5.5623 5.5623 5.8448 5.8448 6.2604 6.2604 6.5879 6.5879 7.1035 7.1035 7.1656 7.1656 7.9853 7.9853 8.5984 8.5984 9.4717 9.4717 11.5666 11.5666 11.7642 11.7642 12.1058 12.1058 12.2696 12.2696 13.0948 13.0950 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 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 0.1971 ( 5096 PWs) bands (ev): -31.2690 -31.2690 -31.2662 -31.2662 -12.5634 -12.5634 -12.5479 -12.5479 -12.2089 -12.2089 -12.1835 -12.1835 -12.1569 -12.1569 -12.1504 -12.1504 -0.3186 -0.3186 -0.1084 -0.1084 3.5703 3.5703 3.5959 3.5959 4.3094 4.3094 4.3750 4.3750 4.5252 4.5252 4.6084 4.6084 5.4355 5.4355 5.5376 5.5376 5.9130 5.9130 6.0858 6.0858 6.6934 6.6934 6.9579 6.9579 7.9099 7.9099 8.0975 8.0975 8.5307 8.5307 9.3107 9.3107 11.2040 11.2040 11.7817 11.7817 12.0812 12.0812 12.3793 12.3793 12.9096 12.9098 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 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 ( 5072 PWs) bands (ev): -31.2699 -31.2699 -31.2645 -31.2645 -12.5730 -12.5730 -12.5452 -12.5452 -12.2206 -12.2206 -12.1742 -12.1742 -12.1640 -12.1640 -12.1525 -12.1525 0.0778 0.0778 0.2247 0.2247 3.6600 3.6600 3.8273 3.8273 4.2050 4.2050 4.3992 4.3992 4.5470 4.5470 4.8047 4.8047 5.3928 5.3928 5.5393 5.5393 5.6528 5.6528 5.8774 5.8774 6.1508 6.1508 6.2430 6.2430 7.0552 7.0552 7.5614 7.5614 8.0266 8.0266 9.0948 9.0948 11.4344 11.4344 11.5903 11.5903 12.4958 12.4958 12.8878 12.8878 12.9755 12.9755 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 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 0.1971 ( 5080 PWs) bands (ev): -31.2685 -31.2685 -31.2658 -31.2658 -12.5647 -12.5647 -12.5509 -12.5509 -12.2097 -12.2097 -12.1854 -12.1854 -12.1631 -12.1631 -12.1562 -12.1562 0.1217 0.1217 0.1959 0.1959 3.6876 3.6876 3.7731 3.7731 4.1838 4.1838 4.3913 4.3913 4.5541 4.5541 4.6968 4.6968 5.3700 5.3700 5.5165 5.5165 5.7384 5.7384 5.8632 5.8632 6.0816 6.0816 6.1924 6.1924 7.1343 7.1343 7.4678 7.4678 8.7052 8.7052 9.4770 9.4770 10.8508 10.8508 11.2599 11.2599 12.4741 12.4741 12.8327 12.8327 13.1971 13.1971 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 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 ( 5076 PWs) bands (ev): -31.2697 -31.2697 -31.2644 -31.2644 -12.5732 -12.5732 -12.5464 -12.5464 -12.2205 -12.2205 -12.1707 -12.1707 -12.1705 -12.1705 -12.1547 -12.1547 0.2865 0.2865 0.2903 0.2903 3.7887 3.7887 3.9032 3.9032 4.0293 4.0293 4.4955 4.4955 4.6206 4.6206 4.8919 4.8919 5.3517 5.3517 5.3884 5.3884 5.7252 5.7252 5.8710 5.8710 5.9925 5.9925 6.2592 6.2592 6.3143 6.3143 6.8683 6.8683 8.5723 8.5723 8.7155 8.7155 12.0963 12.0963 12.1609 12.1609 12.5288 12.5288 12.6177 12.6177 12.6427 12.6427 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 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 0.1971 ( 5100 PWs) bands (ev): -31.2684 -31.2684 -31.2657 -31.2657 -12.5652 -12.5652 -12.5519 -12.5519 -12.2096 -12.2096 -12.1847 -12.1847 -12.1667 -12.1667 -12.1587 -12.1587 0.2949 0.2949 0.2989 0.2989 3.7743 3.7743 3.8913 3.8913 4.0316 4.0316 4.4435 4.4435 4.6273 4.6273 4.7775 4.7775 5.3325 5.3325 5.4025 5.4025 5.7873 5.7873 5.9779 5.9779 6.0100 6.0100 6.2611 6.2611 6.2701 6.2701 6.6142 6.6142 9.1714 9.1714 9.2906 9.2906 11.1646 11.1646 11.2217 11.2217 12.8871 12.8872 13.0674 13.0675 13.1814 13.1815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3744 ev ! total energy = -360.50511487 Ry Harris-Foulkes estimate = -360.50511488 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.60673369 Ry hartree contribution = 62.65186625 Ry xc contribution = -112.67028477 Ry ewald contribution = -248.87991416 Ry smearing contrib. (-TS) = -0.00004851 Ry convergence has been achieved in 13 iterations Writing output data file CaSbAu.save init_run : 1.24s CPU 1.37s WALL ( 1 calls) electrons : 41.10s CPU 44.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.71s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 32.88s CPU 33.38s WALL ( 14 calls) sum_band : 5.81s CPU 7.14s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 2.34s CPU 3.71s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 406 calls) cegterg : 31.17s CPU 31.60s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.28s WALL ( 196 calls) addusdens : 1.49s CPU 2.79s WALL ( 14 calls) Called by *egterg: h_psi : 16.47s CPU 16.83s WALL ( 1327 calls) s_psi : 1.68s CPU 1.65s WALL ( 1327 calls) g_psi : 0.05s CPU 0.05s WALL ( 1117 calls) cdiaghg : 10.12s CPU 10.14s WALL ( 1299 calls) cegterg:over : 1.24s CPU 1.20s WALL ( 1117 calls) cegterg:upda : 1.07s CPU 1.13s WALL ( 1117 calls) cegterg:last : 0.37s CPU 0.41s WALL ( 232 calls) cdiaghg:chol : 0.56s CPU 0.60s WALL ( 1299 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 1299 calls) cdiaghg:para : 0.62s CPU 0.66s WALL ( 2598 calls) Called by h_psi: h_psi:vloc : 13.02s CPU 13.29s WALL ( 1327 calls) h_psi:vnl : 3.39s CPU 3.48s WALL ( 1327 calls) add_vuspsi : 1.78s CPU 1.87s WALL ( 1327 calls) General routines calbec : 2.07s CPU 2.08s WALL ( 1523 calls) fft : 0.34s CPU 0.34s WALL ( 428 calls) ffts : 0.01s CPU 0.02s WALL ( 112 calls) fftw : 13.81s CPU 13.95s WALL ( 174200 calls) interpolate : 0.08s CPU 0.07s WALL ( 112 calls) Parallel routines fft_scatter : 5.34s CPU 5.35s WALL ( 174740 calls) PWSCF : 45.84s CPU 50.13s WALL This run was terminated on: 13:30: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=