Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:46 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 18 5 7095 1746 253 Max 46 19 6 7126 1790 268 Sum 3307 1303 367 512193 127555 18731 bravais-lattice index = 14 lattice parameter (alat) = 10.6505 a.u. unit-cell volume = 3474.4168 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 42.0000 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)= 10.650496 celldm(2)= 1.000000 celldm(3)= 3.320793 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.320793 ) 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 0.301133 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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) K 9.00 39.09830 K( 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 ) ( 1.6603966 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6603966 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6603966 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6603966 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6603966 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6603966 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6603966 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6603966 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6603966 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6603966 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6603966 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6603966 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1003776), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1003776), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1003776), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1003776), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 512193 G-vectors FFT dimensions: ( 72, 72, 240) Smooth grid: 127555 G-vectors FFT dimensions: ( 45, 45, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 478, 158) NL pseudopotentials 1.98 Mb ( 239, 544) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 7124) G-vector shells 0.03 Mb ( 3536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.61 Mb ( 478, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.62 Mb ( 544, 2, 158) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 131.81082, renormalised to 132.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 22.5 secs total energy = -813.68248065 Ry Harris-Foulkes estimate = -814.96864863 Ry estimated scf accuracy < 1.75076496 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 5.6 total cpu time spent up to now is 35.3 secs total energy = -813.83135208 Ry Harris-Foulkes estimate = -815.26127270 Ry estimated scf accuracy < 3.24934461 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.9 total cpu time spent up to now is 46.1 secs total energy = -814.48445817 Ry Harris-Foulkes estimate = -814.63347268 Ry estimated scf accuracy < 0.42312823 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 3.8 total cpu time spent up to now is 56.1 secs total energy = -814.55686764 Ry Harris-Foulkes estimate = -814.56429638 Ry estimated scf accuracy < 0.02221658 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 11.1 total cpu time spent up to now is 73.2 secs total energy = -814.56078966 Ry Harris-Foulkes estimate = -814.56193827 Ry estimated scf accuracy < 0.00268692 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.04E-06, avg # of iterations = 9.6 total cpu time spent up to now is 89.0 secs total energy = -814.56141798 Ry Harris-Foulkes estimate = -814.56168921 Ry estimated scf accuracy < 0.00054694 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 4.4 total cpu time spent up to now is 99.7 secs total energy = -814.56155030 Ry Harris-Foulkes estimate = -814.56155277 Ry estimated scf accuracy < 0.00001350 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 111.4 secs total energy = -814.56155665 Ry Harris-Foulkes estimate = -814.56155591 Ry estimated scf accuracy < 0.00000075 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-10, avg # of iterations = 3.1 total cpu time spent up to now is 122.5 secs total energy = -814.56155697 Ry Harris-Foulkes estimate = -814.56155696 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 3.5 total cpu time spent up to now is 133.7 secs total energy = -814.56155700 Ry Harris-Foulkes estimate = -814.56155700 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-12, avg # of iterations = 3.1 total cpu time spent up to now is 144.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15853 PWs) bands (ev): -26.1568 -26.1568 -26.1568 -26.1568 -25.9084 -25.9084 -25.9080 -25.9080 -25.8719 -25.8719 -25.8717 -25.8717 -25.7069 -25.7069 -25.7068 -25.7068 -25.6995 -25.6995 -25.6994 -25.6994 -9.8809 -9.8809 -9.8802 -9.8802 -9.6906 -9.6906 -9.6602 -9.6602 -9.6528 -9.6528 -9.5955 -9.5955 -9.5945 -9.5945 -9.5931 -9.5931 -9.5690 -9.5690 -9.5276 -9.5276 -9.4754 -9.4754 -9.4512 -9.4512 -9.4068 -9.4068 -9.4026 -9.4026 -9.3938 -9.3938 -9.3761 -9.3761 -9.3693 -9.3693 -9.3498 -9.3498 -9.3095 -9.3095 -9.2945 -9.2945 -9.2835 -9.2835 -9.2793 -9.2793 -9.1845 -9.1845 -9.1640 -9.1640 -9.1419 -9.1419 -9.1219 -9.1219 -9.0782 -9.0782 -9.0775 -9.0775 -9.0648 -9.0648 -9.0631 -9.0631 -4.2609 -4.2609 -4.2112 -4.2112 -3.4135 -3.4135 -3.3356 -3.3356 0.0676 0.0676 0.1070 0.1070 0.4531 0.4531 0.4536 0.4536 1.1470 1.1470 1.2412 1.2412 1.5959 1.5959 1.5983 1.5983 1.7687 1.7687 1.8053 1.8053 2.0879 2.0879 2.0879 2.0879 3.5291 3.5291 3.9360 3.9360 4.0997 4.0997 4.1237 4.1237 4.1462 4.1462 4.2061 4.2061 4.9047 4.9047 4.9854 4.9854 5.0300 5.0300 5.1248 5.1248 5.6566 5.6566 6.4961 6.4961 7.2069 7.2069 7.4413 7.4413 7.5769 7.5769 7.6982 7.6982 7.7606 7.7606 7.7780 7.7780 7.8450 7.8450 7.8699 7.8699 8.6598 8.6599 8.6775 8.6775 8.6810 8.6811 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1004 ( 15835 PWs) bands (ev): -26.1568 -26.1568 -26.1568 -26.1568 -25.9083 -25.9083 -25.9081 -25.9081 -25.8718 -25.8718 -25.8717 -25.8717 -25.7069 -25.7069 -25.7068 -25.7068 -25.6995 -25.6995 -25.6994 -25.6994 -9.8807 -9.8807 -9.8804 -9.8804 -9.6866 -9.6866 -9.6750 -9.6750 -9.6336 -9.6336 -9.6096 -9.6096 -9.5952 -9.5952 -9.5947 -9.5947 -9.5541 -9.5541 -9.5358 -9.5358 -9.4694 -9.4694 -9.4576 -9.4576 -9.4057 -9.4057 -9.4037 -9.4037 -9.3885 -9.3885 -9.3799 -9.3799 -9.3650 -9.3650 -9.3555 -9.3555 -9.3048 -9.3048 -9.2976 -9.2976 -9.2824 -9.2824 -9.2803 -9.2803 -9.1806 -9.1806 -9.1711 -9.1711 -9.1348 -9.1348 -9.1256 -9.1256 -9.0780 -9.0780 -9.0777 -9.0777 -9.0644 -9.0644 -9.0635 -9.0635 -4.2492 -4.2492 -4.2244 -4.2244 -3.3934 -3.3934 -3.3545 -3.3545 0.0779 0.0779 0.0977 0.0977 0.4533 0.4533 0.4535 0.4535 1.1696 1.1696 1.2168 1.2168 1.5965 1.5965 1.5977 1.5977 1.7755 1.7755 1.7934 1.7934 2.0879 2.0879 2.0879 2.0879 3.6329 3.6329 3.8464 3.8464 4.0863 4.0863 4.0892 4.0892 4.1602 4.1602 4.1901 4.1901 4.9272 4.9272 4.9685 4.9685 5.0545 5.0545 5.1018 5.1018 5.8489 5.8489 6.2486 6.2486 7.2988 7.2988 7.4631 7.4631 7.5266 7.5266 7.5410 7.5410 7.7320 7.7320 7.8050 7.8050 7.9905 7.9905 8.0872 8.0872 8.6056 8.6056 8.6800 8.6803 8.6977 8.6980 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 15945 PWs) bands (ev): -26.1562 -26.1562 -26.1562 -26.1562 -25.9030 -25.9030 -25.9027 -25.9027 -25.8757 -25.8757 -25.8754 -25.8754 -25.7082 -25.7082 -25.7080 -25.7080 -25.7003 -25.7003 -25.7002 -25.7002 -9.8862 -9.8862 -9.8856 -9.8856 -9.6951 -9.6951 -9.6783 -9.6783 -9.6512 -9.6512 -9.6363 -9.6363 -9.6176 -9.6176 -9.6030 -9.6030 -9.5728 -9.5728 -9.5630 -9.5630 -9.4683 -9.4683 -9.4579 -9.4579 -9.4328 -9.4328 -9.4136 -9.4136 -9.3962 -9.3962 -9.3877 -9.3877 -9.3403 -9.3403 -9.3363 -9.3363 -9.2976 -9.2976 -9.2828 -9.2828 -9.2634 -9.2634 -9.2570 -9.2570 -9.1732 -9.1732 -9.1574 -9.1574 -9.1370 -9.1370 -9.1280 -9.1280 -9.0803 -9.0803 -9.0746 -9.0746 -9.0705 -9.0705 -9.0672 -9.0672 -4.1971 -4.1971 -4.1631 -4.1631 -3.3506 -3.3506 -3.2961 -3.2961 0.1017 0.1017 0.1299 0.1299 0.4382 0.4382 0.4386 0.4386 1.1754 1.1754 1.2481 1.2481 1.5773 1.5773 1.5797 1.5797 1.9291 1.9291 1.9434 1.9434 2.0710 2.0710 2.0737 2.0737 3.5972 3.5972 3.6058 3.6058 3.7724 3.7724 4.0088 4.0088 4.1869 4.1869 4.2143 4.2143 4.6470 4.6470 4.7671 4.7671 5.0384 5.0384 5.1058 5.1058 6.3005 6.3005 6.8769 6.8769 6.9690 6.9690 7.0472 7.0472 7.6634 7.6634 7.7650 7.7650 7.8425 7.8425 7.9458 7.9458 8.1980 8.1980 8.3513 8.3513 8.4209 8.4209 8.6100 8.6100 8.7177 8.7178 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1004 ( 15980 PWs) bands (ev): -26.1562 -26.1562 -26.1562 -26.1562 -25.9029 -25.9029 -25.9028 -25.9028 -25.8756 -25.8756 -25.8755 -25.8755 -25.7081 -25.7081 -25.7081 -25.7081 -25.7003 -25.7003 -25.7002 -25.7002 -9.8861 -9.8861 -9.8857 -9.8857 -9.6922 -9.6922 -9.6843 -9.6843 -9.6448 -9.6448 -9.6380 -9.6380 -9.6153 -9.6153 -9.6081 -9.6081 -9.5696 -9.5696 -9.5648 -9.5648 -9.4673 -9.4673 -9.4625 -9.4625 -9.4257 -9.4257 -9.4158 -9.4158 -9.3954 -9.3954 -9.3900 -9.3900 -9.3397 -9.3397 -9.3375 -9.3375 -9.2937 -9.2937 -9.2863 -9.2863 -9.2617 -9.2617 -9.2586 -9.2586 -9.1698 -9.1698 -9.1622 -9.1622 -9.1338 -9.1338 -9.1296 -9.1296 -9.0792 -9.0792 -9.0765 -9.0765 -9.0692 -9.0692 -9.0677 -9.0677 -4.1889 -4.1889 -4.1719 -4.1719 -3.3367 -3.3367 -3.3094 -3.3094 0.1090 0.1090 0.1231 0.1231 0.4383 0.4383 0.4385 0.4385 1.1929 1.1929 1.2292 1.2292 1.5781 1.5781 1.5792 1.5792 1.9324 1.9324 1.9395 1.9395 2.0716 2.0716 2.0729 2.0729 3.5691 3.5691 3.5833 3.5833 3.8775 3.8775 3.9905 3.9905 4.1939 4.1939 4.2063 4.2063 4.6455 4.6455 4.7016 4.7016 5.0549 5.0549 5.0883 5.0883 6.4708 6.4708 6.7947 6.7947 6.9302 6.9302 6.9823 6.9823 7.6981 7.6981 7.7695 7.7695 7.8658 7.8658 7.9900 7.9900 8.1534 8.1534 8.3342 8.3342 8.4040 8.4040 8.4930 8.4930 8.7930 8.7931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 16006 PWs) bands (ev): -26.1555 -26.1555 -26.1555 -26.1555 -25.8946 -25.8946 -25.8943 -25.8943 -25.8824 -25.8824 -25.8821 -25.8821 -25.7094 -25.7094 -25.7093 -25.7093 -25.7010 -25.7010 -25.7010 -25.7010 -9.8924 -9.8924 -9.8908 -9.8908 -9.6995 -9.6995 -9.6995 -9.6995 -9.6579 -9.6579 -9.6411 -9.6411 -9.6364 -9.6364 -9.6274 -9.6274 -9.5901 -9.5901 -9.5880 -9.5880 -9.4710 -9.4710 -9.4608 -9.4608 -9.4477 -9.4477 -9.4365 -9.4365 -9.4128 -9.4128 -9.3832 -9.3832 -9.3111 -9.3111 -9.2896 -9.2896 -9.2836 -9.2836 -9.2714 -9.2714 -9.2649 -9.2649 -9.2607 -9.2607 -9.1594 -9.1594 -9.1583 -9.1583 -9.1314 -9.1314 -9.1294 -9.1294 -9.0819 -9.0819 -9.0750 -9.0750 -9.0694 -9.0694 -9.0665 -9.0665 -4.1325 -4.1325 -4.1209 -4.1209 -3.2816 -3.2816 -3.2620 -3.2620 0.1376 0.1376 0.1475 0.1475 0.4231 0.4231 0.4231 0.4231 1.2160 1.2160 1.2448 1.2448 1.5607 1.5607 1.5610 1.5610 2.0269 2.0269 2.0281 2.0281 2.1560 2.1560 2.1740 2.1740 3.3296 3.3296 3.3508 3.3508 3.7962 3.7962 3.9764 3.9764 4.2495 4.2495 4.2672 4.2672 4.4209 4.4209 4.6110 4.6110 5.1078 5.1078 5.1268 5.1268 6.3288 6.3288 6.5499 6.5499 6.9510 6.9510 7.0619 7.0619 7.5295 7.5295 7.7535 7.7535 7.9230 7.9230 7.9735 7.9735 8.1174 8.1174 8.1805 8.1805 8.3807 8.3807 8.7805 8.7805 8.8706 8.8706 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1004 ( 15966 PWs) bands (ev): -26.1555 -26.1555 -26.1555 -26.1555 -25.8944 -25.8944 -25.8943 -25.8943 -25.8823 -25.8823 -25.8822 -25.8822 -25.7093 -25.7093 -25.7093 -25.7093 -25.7009 -25.7009 -25.7009 -25.7009 -9.8920 -9.8920 -9.8912 -9.8912 -9.6997 -9.6997 -9.6996 -9.6996 -9.6555 -9.6555 -9.6481 -9.6481 -9.6313 -9.6313 -9.6257 -9.6257 -9.5916 -9.5916 -9.5886 -9.5886 -9.4703 -9.4703 -9.4653 -9.4653 -9.4437 -9.4437 -9.4373 -9.4373 -9.4056 -9.4056 -9.3906 -9.3906 -9.3061 -9.3061 -9.2956 -9.2956 -9.2805 -9.2805 -9.2745 -9.2745 -9.2627 -9.2627 -9.2608 -9.2608 -9.1589 -9.1589 -9.1584 -9.1584 -9.1311 -9.1311 -9.1301 -9.1301 -9.0804 -9.0804 -9.0771 -9.0771 -9.0682 -9.0682 -9.0669 -9.0669 -4.1296 -4.1296 -4.1238 -4.1238 -3.2767 -3.2767 -3.2669 -3.2669 0.1401 0.1401 0.1450 0.1450 0.4231 0.4231 0.4231 0.4231 1.2232 1.2232 1.2376 1.2376 1.5610 1.5610 1.5612 1.5612 2.0273 2.0273 2.0278 2.0278 2.1612 2.1612 2.1703 2.1703 3.3091 3.3091 3.3221 3.3221 3.8888 3.8888 3.9896 3.9896 4.2578 4.2578 4.2639 4.2639 4.4167 4.4167 4.5272 4.5272 5.1124 5.1124 5.1218 5.1218 6.4126 6.4126 6.5336 6.5336 6.9557 6.9557 6.9874 6.9874 7.6879 7.6879 7.7994 7.7994 7.9047 7.9047 7.9296 7.9296 7.9922 7.9922 8.0156 8.0156 8.5430 8.5430 8.7678 8.7678 8.9441 8.9441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 16009 PWs) bands (ev): -26.1556 -26.1556 -26.1555 -26.1555 -25.8946 -25.8946 -25.8943 -25.8943 -25.8824 -25.8824 -25.8821 -25.8821 -25.7094 -25.7094 -25.7093 -25.7093 -25.7010 -25.7010 -25.7009 -25.7009 -9.8941 -9.8941 -9.8892 -9.8892 -9.7030 -9.7030 -9.6941 -9.6941 -9.6548 -9.6548 -9.6421 -9.6421 -9.6417 -9.6417 -9.6254 -9.6254 -9.6057 -9.6057 -9.5743 -9.5743 -9.4909 -9.4909 -9.4752 -9.4752 -9.4412 -9.4412 -9.4151 -9.4151 -9.3761 -9.3761 -9.3620 -9.3620 -9.3488 -9.3488 -9.3332 -9.3332 -9.2909 -9.2909 -9.2875 -9.2875 -9.2338 -9.2338 -9.2311 -9.2311 -9.1662 -9.1662 -9.1505 -9.1505 -9.1413 -9.1413 -9.1170 -9.1170 -9.0879 -9.0879 -9.0748 -9.0748 -9.0735 -9.0735 -9.0656 -9.0656 -4.1348 -4.1348 -4.1211 -4.1211 -3.2832 -3.2832 -3.2609 -3.2609 0.1302 0.1302 0.1527 0.1527 0.4212 0.4212 0.4239 0.4239 1.2109 1.2109 1.2499 1.2499 1.5447 1.5447 1.5767 1.5767 2.0088 2.0088 2.0330 2.0330 2.1520 2.1520 2.1683 2.1683 3.4923 3.4923 3.5568 3.5568 3.8166 3.8166 3.9476 3.9476 4.0411 4.0411 4.0667 4.0667 4.5513 4.5513 4.6676 4.6676 4.9365 4.9365 4.9726 4.9726 6.4895 6.4895 6.6869 6.6869 7.0392 7.0392 7.0971 7.0971 7.2709 7.2709 7.3238 7.3238 7.6908 7.6908 8.0385 8.0385 8.5163 8.5163 8.6532 8.6532 8.8079 8.8080 8.8904 8.8904 8.9220 8.9221 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1004 ( 15978 PWs) bands (ev): -26.1555 -26.1555 -26.1555 -26.1555 -25.8945 -25.8945 -25.8944 -25.8944 -25.8823 -25.8823 -25.8821 -25.8821 -25.7094 -25.7094 -25.7093 -25.7093 -25.7009 -25.7009 -25.7009 -25.7009 -9.8941 -9.8941 -9.8892 -9.8892 -9.7026 -9.7026 -9.6947 -9.6947 -9.6537 -9.6537 -9.6426 -9.6426 -9.6401 -9.6401 -9.6269 -9.6269 -9.6064 -9.6064 -9.5738 -9.5738 -9.4985 -9.4985 -9.4632 -9.4632 -9.4411 -9.4411 -9.4208 -9.4208 -9.3763 -9.3763 -9.3616 -9.3616 -9.3473 -9.3473 -9.3330 -9.3330 -9.2916 -9.2916 -9.2878 -9.2878 -9.2331 -9.2331 -9.2313 -9.2313 -9.1664 -9.1664 -9.1507 -9.1507 -9.1410 -9.1410 -9.1169 -9.1169 -9.0880 -9.0880 -9.0745 -9.0745 -9.0737 -9.0737 -9.0656 -9.0656 -4.1314 -4.1314 -4.1245 -4.1245 -3.2777 -3.2777 -3.2664 -3.2664 0.1314 0.1314 0.1515 0.1515 0.4212 0.4212 0.4239 0.4239 1.2166 1.2166 1.2443 1.2443 1.5448 1.5448 1.5771 1.5771 2.0088 2.0088 2.0332 2.0332 2.1535 2.1535 2.1679 2.1679 3.4825 3.4825 3.5063 3.5063 3.8800 3.8800 3.9254 3.9254 4.0751 4.0751 4.1141 4.1141 4.5481 4.5481 4.6065 4.6065 4.9324 4.9324 4.9512 4.9512 6.5626 6.5626 6.6871 6.6871 7.0204 7.0204 7.0588 7.0588 7.2772 7.2772 7.3247 7.3247 7.8166 7.8166 8.1477 8.1477 8.1823 8.1823 8.4522 8.4522 8.7571 8.7571 8.8253 8.8253 9.1312 9.1315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4096 ev ! total energy = -814.56155700 Ry Harris-Foulkes estimate = -814.56155700 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -305.49382746 Ry hartree contribution = 200.20057493 Ry xc contribution = -193.68551890 Ry ewald contribution = -515.58278557 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file K5P2Au.save init_run : 4.76s CPU 5.05s WALL ( 1 calls) electrons : 127.58s CPU 132.61s WALL ( 1 calls) Called by init_run: wfcinit : 3.68s CPU 3.73s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 106.96s CPU 107.70s WALL ( 11 calls) sum_band : 16.19s CPU 18.37s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.22s CPU 0.22s WALL ( 12 calls) newd : 4.17s CPU 6.43s WALL ( 12 calls) mix_rho : 0.15s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.21s WALL ( 184 calls) cegterg : 102.95s CPU 103.62s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.77s WALL ( 88 calls) addusdens : 2.38s CPU 4.45s WALL ( 11 calls) Called by *egterg: h_psi : 58.56s CPU 59.20s WALL ( 554 calls) s_psi : 8.21s CPU 8.15s WALL ( 554 calls) g_psi : 0.05s CPU 0.07s WALL ( 458 calls) cdiaghg : 28.97s CPU 29.02s WALL ( 546 calls) cegterg:over : 4.24s CPU 4.24s WALL ( 458 calls) cegterg:upda : 3.17s CPU 3.12s WALL ( 458 calls) cegterg:last : 1.08s CPU 1.06s WALL ( 88 calls) cdiaghg:chol : 1.31s CPU 1.27s WALL ( 546 calls) cdiaghg:inve : 1.08s CPU 1.10s WALL ( 546 calls) cdiaghg:para : 2.11s CPU 2.21s WALL ( 1092 calls) Called by h_psi: h_psi:vloc : 45.72s CPU 46.32s WALL ( 554 calls) h_psi:vnl : 12.74s CPU 12.78s WALL ( 554 calls) add_vuspsi : 6.48s CPU 6.52s WALL ( 554 calls) General routines calbec : 8.62s CPU 8.61s WALL ( 642 calls) fft : 0.56s CPU 0.56s WALL ( 356 calls) ffts : 0.06s CPU 0.07s WALL ( 92 calls) fftw : 51.60s CPU 52.19s WALL ( 182864 calls) interpolate : 0.21s CPU 0.21s WALL ( 92 calls) Parallel routines fft_scatter : 32.67s CPU 33.22s WALL ( 183312 calls) PWSCF : 2m19.33s CPU 2m29.90s WALL This run was terminated on: 20: 8:16 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=