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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized file Ca.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 52 22 6 3392 962 150 Max 53 23 7 3401 981 157 Sum 1891 817 241 122299 34913 5531 bravais-lattice index = 14 lattice parameter (alat) = 8.0219 a.u. unit-cell volume = 828.8143 (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)= 8.021887 celldm(2)= 1.000000 celldm(3)= 1.853946 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 1.853946 ) 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 0.539390 ) PseudoPot. # 1 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 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Au 11.00 196.96660 Au( 1.00) Ca 10.00 40.07800 Ca( 1.00) P 5.00 30.97380 P( 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 ) ( -0.9269729 ) 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 ) ( 0.9269729 ) 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 ) ( -0.9269729 ) 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 ) ( -0.9269729 ) 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 ) ( 0.9269729 ) 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 ) ( 0.9269729 ) 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 ) ( 0.9269729 ) 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 ) ( -0.9269729 ) 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 ) ( 0.9269729 ) 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 ) ( 0.9269729 ) 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 ) ( -0.9269729 ) 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 ) ( -0.9269729 ) 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 0.1797967), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1797967), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1797967), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1797967), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1797967), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1797967), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1797967), 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: 122299 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 34913 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 252, 62) NL pseudopotentials 0.39 Mb ( 126, 204) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3396) G-vector shells 0.01 Mb ( 1689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 252, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 51.98976, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 7.4 secs total energy = -348.44911670 Ry Harris-Foulkes estimate = -348.86714895 Ry estimated scf accuracy < 0.53965977 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.4 total cpu time spent up to now is 10.7 secs total energy = -348.69381730 Ry Harris-Foulkes estimate = -349.02905565 Ry estimated scf accuracy < 0.65725600 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.4 total cpu time spent up to now is 12.8 secs total energy = -348.81261800 Ry Harris-Foulkes estimate = -348.81568459 Ry estimated scf accuracy < 0.00635018 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.22E-05, avg # of iterations = 15.5 total cpu time spent up to now is 17.5 secs total energy = -348.82819654 Ry Harris-Foulkes estimate = -348.83093169 Ry estimated scf accuracy < 0.00843892 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 8.4 total cpu time spent up to now is 20.1 secs total energy = -348.82759014 Ry Harris-Foulkes estimate = -348.82862233 Ry estimated scf accuracy < 0.00240025 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-06, avg # of iterations = 9.6 total cpu time spent up to now is 24.0 secs total energy = -348.82822725 Ry Harris-Foulkes estimate = -348.82823390 Ry estimated scf accuracy < 0.00002729 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-08, avg # of iterations = 5.3 total cpu time spent up to now is 27.5 secs total energy = -348.82827103 Ry Harris-Foulkes estimate = -348.82827518 Ry estimated scf accuracy < 0.00001456 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.80E-08, avg # of iterations = 5.7 total cpu time spent up to now is 30.2 secs total energy = -348.82826809 Ry Harris-Foulkes estimate = -348.82827546 Ry estimated scf accuracy < 0.00001919 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 2.4 total cpu time spent up to now is 32.1 secs total energy = -348.82826813 Ry Harris-Foulkes estimate = -348.82826962 Ry estimated scf accuracy < 0.00000339 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-09, avg # of iterations = 4.7 total cpu time spent up to now is 35.0 secs total energy = -348.82826955 Ry Harris-Foulkes estimate = -348.82826956 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-11, avg # of iterations = 4.8 total cpu time spent up to now is 37.8 secs total energy = -348.82826956 Ry Harris-Foulkes estimate = -348.82826957 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 1.7 total cpu time spent up to now is 39.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4359 PWs) bands (ev): -30.4147 -30.4147 -30.4094 -30.4094 -11.7120 -11.7120 -11.6749 -11.6749 -11.3598 -11.3598 -11.2991 -11.2991 -11.2947 -11.2947 -11.2855 -11.2855 -1.2567 -1.2567 -0.7448 -0.7448 3.5696 3.5696 3.6964 3.6964 4.4313 4.4313 4.6031 4.6031 4.7498 4.7498 5.1501 5.1501 5.9826 5.9826 6.0285 6.0285 6.0543 6.0543 6.2929 6.2929 6.8072 6.8072 9.0804 9.0804 10.4322 10.4322 10.5409 10.5409 10.7898 10.7898 10.9265 10.9265 11.5362 11.5362 11.5821 11.5821 12.7636 12.7637 13.0206 13.0206 13.1590 13.1590 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 0.9998 0.9998 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 0.1798 ( 4394 PWs) bands (ev): -30.4134 -30.4134 -30.4107 -30.4107 -11.7013 -11.7013 -11.6827 -11.6827 -11.3467 -11.3467 -11.3161 -11.3161 -11.2925 -11.2925 -11.2880 -11.2880 -1.1357 -1.1357 -0.8803 -0.8803 3.6007 3.6007 3.6641 3.6641 4.4715 4.4715 4.5560 4.5560 4.8010 4.8010 4.9680 4.9680 6.0462 6.0462 6.0465 6.0465 6.0540 6.0540 6.2084 6.2084 7.3906 7.3906 8.4730 8.4730 10.6686 10.6686 10.7633 10.7633 10.9487 10.9487 10.9497 10.9497 11.2110 11.2110 11.2616 11.2616 13.1997 13.1997 13.2712 13.2714 13.3291 13.3291 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 0.9992 0.9992 0.9991 0.9991 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 ( 4373 PWs) bands (ev): -30.4138 -30.4138 -30.4086 -30.4086 -11.7131 -11.7131 -11.6810 -11.6810 -11.3609 -11.3609 -11.3081 -11.3081 -11.2992 -11.2992 -11.2941 -11.2941 -1.0229 -1.0229 -0.6115 -0.6115 3.6670 3.6670 3.7143 3.7143 4.5037 4.5037 4.5958 4.5958 4.7932 4.7932 5.0033 5.0033 5.8657 5.8657 5.9188 5.9188 6.0987 6.0987 6.6278 6.6278 7.0350 7.0350 8.6056 8.6056 9.2015 9.2015 9.2298 9.2298 10.0588 10.0588 10.3795 10.3795 11.7764 11.7764 12.5425 12.5425 12.8908 12.8908 13.1097 13.1097 13.7889 13.7889 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 0.1798 ( 4386 PWs) bands (ev): -30.4125 -30.4125 -30.4099 -30.4099 -11.7037 -11.7037 -11.6876 -11.6876 -11.3481 -11.3481 -11.3195 -11.3195 -11.3014 -11.3014 -11.2968 -11.2968 -0.9233 -0.9233 -0.7177 -0.7177 3.6742 3.6742 3.6982 3.6982 4.5204 4.5204 4.5676 4.5676 4.8099 4.8099 4.8995 4.8995 5.8756 5.8756 5.8904 5.8904 6.2019 6.2019 6.4125 6.4125 7.6989 7.6989 8.5990 8.5990 8.8222 8.8222 9.2209 9.2209 10.1558 10.1558 10.3170 10.3170 11.9445 11.9445 12.3362 12.3362 12.7014 12.7014 13.2756 13.2756 13.7015 13.7015 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 ( 4377 PWs) bands (ev): -30.4119 -30.4119 -30.4071 -30.4071 -11.7167 -11.7167 -11.6935 -11.6935 -11.3638 -11.3638 -11.3309 -11.3309 -11.3099 -11.3099 -11.3010 -11.3010 -0.4865 -0.4865 -0.3146 -0.3146 3.7802 3.7802 3.9337 3.9337 4.5949 4.5949 4.6523 4.6523 4.8950 4.8950 4.9716 4.9716 5.7836 5.7836 5.8205 5.8205 6.1915 6.1915 6.5733 6.5733 6.8341 6.8341 7.1802 7.1802 8.0308 8.0308 8.8905 8.8905 9.1466 9.1466 9.5191 9.5191 11.6897 11.6897 12.0069 12.0069 13.0170 13.0170 13.9351 13.9353 14.2483 14.2488 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 0.1798 ( 4359 PWs) bands (ev): -30.4107 -30.4107 -30.4083 -30.4083 -11.7096 -11.7096 -11.6981 -11.6981 -11.3525 -11.3525 -11.3335 -11.3335 -11.3121 -11.3121 -11.3101 -11.3101 -0.4412 -0.4412 -0.3551 -0.3551 3.8068 3.8068 3.8822 3.8822 4.5960 4.5960 4.6258 4.6258 4.8906 4.8906 4.9257 4.9257 5.7896 5.7896 5.8033 5.8033 6.2887 6.2887 6.4632 6.4632 6.9282 6.9282 7.0911 7.0911 8.5315 8.5315 8.9393 8.9393 9.0983 9.0983 9.4076 9.4076 11.6234 11.6234 11.8430 11.8430 12.8246 12.8246 13.1922 13.1922 14.2606 14.2607 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 ( 4382 PWs) bands (ev): -30.4110 -30.4110 -30.4063 -30.4063 -11.7192 -11.7192 -11.7001 -11.7001 -11.3658 -11.3658 -11.3418 -11.3418 -11.3166 -11.3166 -11.3019 -11.3019 -0.1772 -0.1772 -0.1409 -0.1409 3.9495 3.9495 4.3254 4.3254 4.4574 4.4574 4.5736 4.5736 4.8852 4.8852 5.0841 5.0841 5.7874 5.7874 5.8362 5.8362 5.9538 5.9538 6.1968 6.1968 6.4560 6.4560 6.5263 6.5263 8.2191 8.2191 8.5190 8.5190 8.9281 8.9281 9.4596 9.4596 11.2937 11.2937 11.6440 11.6440 13.4044 13.4044 14.3241 14.3241 14.3649 14.3649 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 0.1798 ( 4366 PWs) bands (ev): -30.4098 -30.4098 -30.4075 -30.4075 -11.7132 -11.7132 -11.7037 -11.7037 -11.3560 -11.3560 -11.3426 -11.3426 -11.3180 -11.3180 -11.3119 -11.3119 -0.1655 -0.1655 -0.1473 -0.1473 4.0325 4.0325 4.2158 4.2158 4.4923 4.4923 4.5483 4.5483 4.8906 4.8906 4.9731 4.9731 5.8097 5.8097 5.8249 5.8249 6.0112 6.0112 6.1275 6.1275 6.4965 6.4965 6.5386 6.5386 8.3050 8.3050 8.4730 8.4730 9.2387 9.2387 9.6428 9.6428 11.1464 11.1464 11.5731 11.5731 12.9539 12.9539 13.0660 13.0660 14.6815 14.6835 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4343 PWs) bands (ev): -30.4124 -30.4124 -30.4074 -30.4074 -11.7155 -11.7155 -11.6900 -11.6900 -11.3624 -11.3624 -11.3240 -11.3240 -11.3067 -11.3067 -11.3019 -11.3019 -0.6339 -0.6339 -0.3905 -0.3905 3.7269 3.7269 3.8360 3.8360 4.6230 4.6230 4.6622 4.6622 4.8460 4.8460 4.9726 4.9726 5.7419 5.7419 5.8873 5.8873 6.1630 6.1630 6.6008 6.6008 7.3408 7.3408 7.6798 7.6798 7.8115 7.8115 8.6942 8.6942 9.3533 9.3533 9.4794 9.4794 12.2923 12.2923 12.7012 12.7012 12.9261 12.9261 13.1390 13.1390 13.8240 13.8241 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 0.1798 ( 4368 PWs) bands (ev): -30.4112 -30.4112 -30.4087 -30.4087 -11.7080 -11.7080 -11.6952 -11.6952 -11.3505 -11.3505 -11.3275 -11.3275 -11.3111 -11.3111 -11.3091 -11.3091 -0.5719 -0.5719 -0.4499 -0.4499 3.7368 3.7368 3.8064 3.8064 4.5937 4.5937 4.6621 4.6621 4.8233 4.8233 4.9461 4.9461 5.7437 5.7437 5.8558 5.8558 6.2793 6.2793 6.4778 6.4778 7.4038 7.4038 7.6621 7.6621 8.2826 8.2826 8.7220 8.7220 9.2254 9.2254 9.4150 9.4150 11.9270 11.9270 12.5076 12.5076 13.0206 13.0206 13.2120 13.2120 13.5149 13.5149 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 ( 4370 PWs) bands (ev): -30.4110 -30.4110 -30.4063 -30.4063 -11.7188 -11.7188 -11.6994 -11.6994 -11.3637 -11.3637 -11.3389 -11.3389 -11.3188 -11.3188 -11.3055 -11.3055 -0.1862 -0.1862 -0.1359 -0.1359 3.9097 3.9097 4.0863 4.0863 4.5379 4.5379 4.7550 4.7550 4.9637 4.9637 5.1546 5.1546 5.6785 5.6785 5.8773 5.8773 6.0854 6.0854 6.3948 6.3948 6.4803 6.4803 6.5739 6.5739 7.6547 7.6547 8.1811 8.1811 8.7060 8.7060 9.5639 9.5639 11.6950 11.6950 12.5728 12.5728 13.2839 13.2839 13.4414 13.4414 14.0980 14.0980 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 0.1798 ( 4364 PWs) bands (ev): -30.4098 -30.4098 -30.4075 -30.4075 -11.7129 -11.7129 -11.7031 -11.7031 -11.3530 -11.3530 -11.3384 -11.3384 -11.3214 -11.3214 -11.3167 -11.3167 -0.1715 -0.1715 -0.1449 -0.1449 3.9432 3.9432 4.0456 4.0456 4.5186 4.5186 4.7320 4.7320 4.9883 4.9883 5.0910 5.0910 5.6658 5.6658 5.8621 5.8621 6.1797 6.1797 6.3574 6.3574 6.4698 6.4698 6.5627 6.5627 7.6608 7.6608 8.1578 8.1578 9.1459 9.1459 9.6978 9.6978 11.3676 11.3676 11.9024 11.9024 13.3950 13.3950 13.6036 13.6036 14.2913 14.2913 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 ( 4332 PWs) bands (ev): -30.4105 -30.4105 -30.4059 -30.4059 -11.7197 -11.7197 -11.7017 -11.7017 -11.3619 -11.3619 -11.3410 -11.3410 -11.3251 -11.3251 -11.3100 -11.3100 -0.0397 -0.0397 -0.0264 -0.0264 4.1091 4.1091 4.1487 4.1487 4.3564 4.3564 4.8362 4.8362 5.0619 5.0619 5.4053 5.4053 5.5876 5.5876 5.7214 5.7214 6.1430 6.1430 6.3316 6.3316 6.3626 6.3626 6.6336 6.6336 7.0724 7.0724 7.1325 7.1325 9.2097 9.2097 9.3691 9.3691 12.2804 12.2804 12.3251 12.3251 13.3778 13.3778 13.4019 13.4019 14.0076 14.0077 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 0.1798 ( 4341 PWs) bands (ev): -30.4094 -30.4094 -30.4071 -30.4071 -11.7144 -11.7144 -11.7051 -11.7051 -11.3502 -11.3502 -11.3372 -11.3372 -11.3289 -11.3289 -11.3242 -11.3242 -0.0371 -0.0371 -0.0238 -0.0238 4.1072 4.1072 4.1493 4.1493 4.3560 4.3560 4.8047 4.8047 5.0415 5.0415 5.3438 5.3438 5.5877 5.5877 5.7256 5.7256 6.2471 6.2471 6.3179 6.3179 6.4312 6.4312 6.6472 6.6472 6.9567 6.9567 7.0649 7.0649 9.5760 9.5760 9.7257 9.7257 11.5965 11.5965 11.6343 11.6343 13.8664 13.8664 13.8890 13.8890 14.2413 14.2413 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 11.0454 ev ! total energy = -348.82826956 Ry Harris-Foulkes estimate = -348.82826956 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.48483043 Ry hartree contribution = 57.16373480 Ry xc contribution = -96.77352105 Ry ewald contribution = -260.73365178 Ry smearing contrib. (-TS) = -0.00000110 Ry convergence has been achieved in 12 iterations Writing output data file CaPAu.save init_run : 1.19s CPU 1.29s WALL ( 1 calls) electrons : 34.87s CPU 35.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.64s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 27.75s CPU 28.15s WALL ( 12 calls) sum_band : 5.04s CPU 5.11s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.07s WALL ( 13 calls) newd : 2.05s CPU 2.12s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 350 calls) cegterg : 26.56s CPU 26.86s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.09s WALL ( 168 calls) addusdens : 1.72s CPU 1.72s WALL ( 12 calls) Called by *egterg: h_psi : 13.14s CPU 13.23s WALL ( 1211 calls) s_psi : 1.37s CPU 1.37s WALL ( 1211 calls) g_psi : 0.03s CPU 0.03s WALL ( 1029 calls) cdiaghg : 9.85s CPU 9.96s WALL ( 1197 calls) cegterg:over : 0.93s CPU 0.97s WALL ( 1029 calls) cegterg:upda : 0.87s CPU 0.93s WALL ( 1029 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 192 calls) cdiaghg:chol : 0.54s CPU 0.58s WALL ( 1197 calls) cdiaghg:inve : 0.45s CPU 0.39s WALL ( 1197 calls) cdiaghg:para : 0.65s CPU 0.64s WALL ( 2394 calls) Called by h_psi: h_psi:vloc : 10.13s CPU 10.25s WALL ( 1211 calls) h_psi:vnl : 2.94s CPU 2.94s WALL ( 1211 calls) add_vuspsi : 1.67s CPU 1.58s WALL ( 1211 calls) General routines calbec : 1.66s CPU 1.73s WALL ( 1379 calls) fft : 0.14s CPU 0.15s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 10.79s CPU 10.82s WALL ( 153460 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 4.58s CPU 4.55s WALL ( 153947 calls) PWSCF : 39.41s CPU 41.01s WALL This run was terminated on: 13:30: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=