Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 4: 0 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 26 7 1229 532 85 Max 46 27 8 1235 551 90 Sum 1651 955 283 44375 19603 3143 bravais-lattice index = 14 lattice parameter (alat) = 8.6000 a.u. unit-cell volume = 449.7639 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.600028 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 44375 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 19603 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 148, 32) NL pseudopotentials 0.09 Mb ( 74, 82) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1234) G-vector shells 0.00 Mb ( 340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 148, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.96233, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 22.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 5.4 secs total energy = -149.34009244 Ry Harris-Foulkes estimate = -150.33848393 Ry estimated scf accuracy < 1.23777665 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 5.2 total cpu time spent up to now is 8.6 secs total energy = -148.67370629 Ry Harris-Foulkes estimate = -151.24047987 Ry estimated scf accuracy < 8.23595599 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.2 secs total energy = -150.08590126 Ry Harris-Foulkes estimate = -150.06616495 Ry estimated scf accuracy < 0.13767219 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 2.6 total cpu time spent up to now is 13.2 secs total energy = -150.03330182 Ry Harris-Foulkes estimate = -150.09260980 Ry estimated scf accuracy < 0.20608041 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.1 secs total energy = -150.03334151 Ry Harris-Foulkes estimate = -150.04384356 Ry estimated scf accuracy < 0.03431192 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 4.2 total cpu time spent up to now is 17.5 secs total energy = -150.03648964 Ry Harris-Foulkes estimate = -150.03678284 Ry estimated scf accuracy < 0.00217690 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-06, avg # of iterations = 6.2 total cpu time spent up to now is 20.8 secs total energy = -150.03678445 Ry Harris-Foulkes estimate = -150.03693648 Ry estimated scf accuracy < 0.00055428 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 3.5 total cpu time spent up to now is 23.2 secs total energy = -150.03685794 Ry Harris-Foulkes estimate = -150.03688189 Ry estimated scf accuracy < 0.00005158 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.8 total cpu time spent up to now is 25.7 secs total energy = -150.03687356 Ry Harris-Foulkes estimate = -150.03689297 Ry estimated scf accuracy < 0.00007385 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 27.8 secs total energy = -150.03687670 Ry Harris-Foulkes estimate = -150.03687896 Ry estimated scf accuracy < 0.00000749 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 4.4 total cpu time spent up to now is 30.3 secs total energy = -150.03687984 Ry Harris-Foulkes estimate = -150.03687970 Ry estimated scf accuracy < 0.00000108 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 2.5 total cpu time spent up to now is 32.3 secs total energy = -150.03687981 Ry Harris-Foulkes estimate = -150.03687996 Ry estimated scf accuracy < 0.00000070 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.3 secs total energy = -150.03687985 Ry Harris-Foulkes estimate = -150.03687987 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-10, avg # of iterations = 3.0 total cpu time spent up to now is 36.4 secs total energy = -150.03687986 Ry Harris-Foulkes estimate = -150.03687986 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-11, avg # of iterations = 4.1 total cpu time spent up to now is 38.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -24.7013 -24.7013 -24.3411 -24.3411 -9.3528 -9.3528 -8.5210 -8.5210 -8.2659 -8.2659 -8.2659 -8.2659 -7.8779 -7.8779 -7.6033 -7.6033 -7.6033 -7.6033 4.5125 4.5125 4.5394 4.5394 4.5394 4.5394 6.7823 6.7823 10.4356 10.4356 10.4356 10.4356 11.8565 11.8567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2469 PWs) bands (ev): -24.6824 -24.6824 -24.3580 -24.3580 -9.4283 -9.4283 -8.4980 -8.4980 -8.2460 -8.2460 -8.2398 -8.2398 -7.8927 -7.8927 -7.6433 -7.6433 -7.5886 -7.5886 4.4423 4.4423 4.5720 4.5720 4.5900 4.5900 7.2805 7.2805 10.5540 10.5540 10.5564 10.5564 11.5451 11.5451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2454 PWs) bands (ev): -24.6302 -24.6302 -24.4058 -24.4058 -9.5917 -9.5917 -8.4190 -8.4190 -8.1729 -8.1729 -8.1630 -8.1630 -7.9674 -7.9674 -7.7509 -7.7509 -7.5780 -7.5780 4.4204 4.4204 4.6849 4.6849 4.7060 4.7060 8.2541 8.2541 10.9134 10.9134 10.9205 10.9205 11.1253 11.1253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2455 PWs) bands (ev): -24.5562 -24.5562 -24.4762 -24.4762 -9.7148 -9.7148 -8.3035 -8.3035 -8.1372 -8.1372 -8.0431 -8.0431 -8.0301 -8.0301 -7.8955 -7.8955 -7.6066 -7.6066 4.5025 4.5025 4.7779 4.7779 4.8011 4.8011 8.9177 8.9177 11.0801 11.0801 11.3875 11.3875 11.3977 11.3977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2469 PWs) bands (ev): -24.6824 -24.6824 -24.3580 -24.3580 -9.4283 -9.4283 -8.4980 -8.4980 -8.2460 -8.2460 -8.2398 -8.2398 -7.8927 -7.8927 -7.6433 -7.6433 -7.5886 -7.5886 4.4423 4.4423 4.5720 4.5720 4.5900 4.5900 7.2805 7.2805 10.5540 10.5540 10.5564 10.5564 11.5451 11.5451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2461 PWs) bands (ev): -24.6772 -24.6772 -24.3624 -24.3624 -9.4569 -9.4569 -8.5171 -8.5171 -8.3021 -8.3021 -8.1534 -8.1534 -7.8915 -7.8915 -7.6423 -7.6423 -7.5832 -7.5832 4.3602 4.3602 4.6195 4.6195 4.6352 4.6352 7.4369 7.4369 10.4043 10.4043 10.5923 10.5923 11.7927 11.7927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2463 PWs) bands (ev): -24.6392 -24.6392 -24.3965 -24.3965 -9.5995 -9.5995 -8.4997 -8.4997 -8.3021 -8.3021 -8.0184 -8.0184 -7.9446 -7.9446 -7.6856 -7.6856 -7.5713 -7.5713 4.3265 4.3265 4.7112 4.7112 4.7382 4.7382 8.2028 8.2028 10.2771 10.2771 10.8692 10.8692 11.7875 11.7875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2451 PWs) bands (ev): -24.5770 -24.5770 -24.4544 -24.4544 -9.7413 -9.7413 -8.4303 -8.4303 -8.2648 -8.2648 -8.0308 -8.0308 -7.8662 -7.8662 -7.7689 -7.7689 -7.6045 -7.6045 4.4603 4.4603 4.7698 4.7698 4.8272 4.8272 8.7376 8.7376 10.6279 10.6279 11.3704 11.3704 11.8488 11.8488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2443 PWs) bands (ev): -24.5258 -24.5258 -24.5044 -24.5044 -9.7815 -9.7815 -8.3952 -8.3952 -8.2195 -8.2195 -8.0449 -8.0449 -7.8920 -7.8920 -7.7781 -7.7781 -7.6254 -7.6254 4.5673 4.5673 4.7686 4.7686 4.8302 4.8302 8.8093 8.8093 11.1441 11.1441 11.5397 11.5397 11.6288 11.6288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2450 PWs) bands (ev): -24.5971 -24.5971 -24.4358 -24.4358 -9.6947 -9.6947 -8.4474 -8.4474 -8.1496 -8.1496 -8.0684 -8.0684 -8.0090 -8.0090 -7.7387 -7.7387 -7.5791 -7.5791 4.4702 4.4702 4.7365 4.7365 4.7656 4.7656 8.5928 8.5928 10.6262 10.6262 11.1729 11.1729 11.7266 11.7266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2449 PWs) bands (ev): -24.6535 -24.6535 -24.3839 -24.3839 -9.5373 -9.5373 -8.4841 -8.4841 -8.2352 -8.2352 -8.1438 -8.1438 -7.9442 -7.9442 -7.6743 -7.6743 -7.5787 -7.5787 4.3900 4.3900 4.6289 4.6289 4.6880 4.6880 7.8999 7.8999 10.5413 10.5413 10.7460 10.7460 11.4710 11.4710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2454 PWs) bands (ev): -24.6302 -24.6302 -24.4058 -24.4058 -9.5917 -9.5917 -8.4190 -8.4190 -8.1729 -8.1729 -8.1630 -8.1630 -7.9674 -7.9674 -7.7509 -7.7509 -7.5780 -7.5780 4.4204 4.4204 4.6849 4.6849 4.7060 4.7060 8.2541 8.2541 10.9134 10.9134 10.9205 10.9205 11.1253 11.1253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2463 PWs) bands (ev): -24.6392 -24.6392 -24.3965 -24.3965 -9.5995 -9.5995 -8.4997 -8.4997 -8.3021 -8.3021 -8.0184 -8.0184 -7.9446 -7.9446 -7.6856 -7.6856 -7.5713 -7.5713 4.3265 4.3265 4.7112 4.7112 4.7382 4.7382 8.2028 8.2028 10.2771 10.2771 10.8692 10.8692 11.7875 11.7875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2453 PWs) bands (ev): -24.6224 -24.6224 -24.4097 -24.4097 -9.7086 -9.7086 -8.5689 -8.5689 -8.3816 -8.3816 -7.9522 -7.9522 -7.8241 -7.8241 -7.6646 -7.6646 -7.5374 -7.5374 4.2233 4.2233 4.8241 4.8241 4.8364 4.8364 8.5525 8.5525 9.9176 9.9176 10.9888 10.9888 12.4860 12.5572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2438 PWs) bands (ev): -24.5842 -24.5842 -24.4436 -24.4436 -9.8340 -9.8340 -8.5671 -8.5671 -8.3941 -8.3941 -7.9845 -7.9845 -7.6908 -7.6908 -7.6592 -7.6592 -7.5519 -7.5519 4.3118 4.3118 4.8835 4.8835 4.9105 4.9105 8.5735 8.5735 10.4333 10.4333 11.3372 11.3372 11.8380 11.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2445 PWs) bands (ev): -24.5337 -24.5337 -24.4927 -24.4927 -9.8843 -9.8843 -8.5303 -8.5303 -8.3601 -8.3601 -7.9555 -7.9555 -7.7736 -7.7736 -7.6595 -7.6595 -7.5567 -7.5567 4.5252 4.5252 4.8195 4.8195 4.9132 4.9132 8.5060 8.5060 11.2281 11.2281 11.3177 11.3177 11.9005 11.9006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2455 PWs) bands (ev): -24.5476 -24.5476 -24.4810 -24.4810 -9.8251 -9.8251 -8.5006 -8.5006 -8.2406 -8.2406 -8.0057 -8.0057 -7.8333 -7.8333 -7.7756 -7.7756 -7.5410 -7.5410 4.6397 4.6397 4.7077 4.7077 4.8381 4.8381 8.5866 8.5866 10.8741 10.8741 11.6980 11.6980 12.0794 12.0794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2450 PWs) bands (ev): -24.5971 -24.5971 -24.4358 -24.4358 -9.6947 -9.6947 -8.4474 -8.4474 -8.1496 -8.1496 -8.0684 -8.0684 -8.0090 -8.0090 -7.7387 -7.7387 -7.5791 -7.5791 4.4702 4.4702 4.7365 4.7365 4.7656 4.7656 8.5928 8.5928 10.6262 10.6262 11.1729 11.1729 11.7266 11.7266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2455 PWs) bands (ev): -24.5562 -24.5562 -24.4762 -24.4762 -9.7148 -9.7148 -8.3035 -8.3035 -8.1372 -8.1372 -8.0431 -8.0431 -8.0301 -8.0301 -7.8955 -7.8955 -7.6066 -7.6066 4.5025 4.5025 4.7779 4.7779 4.8011 4.8011 8.9177 8.9177 11.0801 11.0801 11.3875 11.3875 11.3977 11.3977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2451 PWs) bands (ev): -24.5770 -24.5770 -24.4544 -24.4544 -9.7413 -9.7413 -8.4303 -8.4303 -8.2648 -8.2648 -8.0308 -8.0308 -7.8662 -7.8662 -7.7689 -7.7689 -7.6045 -7.6045 4.4603 4.4603 4.7698 4.7698 4.8272 4.8272 8.7376 8.7376 10.6279 10.6279 11.3704 11.3704 11.8488 11.8488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2438 PWs) bands (ev): -24.5842 -24.5842 -24.4436 -24.4436 -9.8340 -9.8340 -8.5671 -8.5671 -8.3941 -8.3941 -7.9845 -7.9845 -7.6908 -7.6908 -7.6592 -7.6592 -7.5519 -7.5519 4.3118 4.3118 4.8835 4.8835 4.9105 4.9105 8.5735 8.5735 10.4333 10.4333 11.3372 11.3372 11.8380 11.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2446 PWs) bands (ev): -24.5776 -24.5776 -24.4470 -24.4470 -9.9221 -9.9221 -8.6228 -8.6228 -8.4437 -8.4437 -8.0072 -8.0072 -7.6493 -7.6493 -7.5300 -7.5300 -7.5003 -7.5003 4.2543 4.2543 4.9722 4.9722 4.9817 4.9817 8.3408 8.3408 10.8660 10.8660 11.3692 11.3692 11.3948 11.3949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2444 PWs) bands (ev): -24.5595 -24.5595 -24.4644 -24.4644 -9.9441 -9.9441 -8.6054 -8.6054 -8.4371 -8.4371 -7.9845 -7.9845 -7.6871 -7.6871 -7.5417 -7.5417 -7.4929 -7.4929 4.3503 4.3503 4.9504 4.9504 4.9795 4.9795 8.3055 8.3055 11.1825 11.1825 11.2357 11.2357 11.5847 11.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2445 PWs) bands (ev): -24.5337 -24.5337 -24.4927 -24.4927 -9.8843 -9.8843 -8.5303 -8.5303 -8.3601 -8.3601 -7.9555 -7.9555 -7.7736 -7.7736 -7.6595 -7.6595 -7.5567 -7.5567 4.5252 4.5252 4.8195 4.8195 4.9132 4.9132 8.5060 8.5060 11.2281 11.2281 11.3177 11.3177 11.9005 11.9005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2443 PWs) bands (ev): -24.5258 -24.5258 -24.5044 -24.5044 -9.7815 -9.7815 -8.3952 -8.3952 -8.2195 -8.2195 -8.0449 -8.0449 -7.8920 -7.8920 -7.7781 -7.7781 -7.6254 -7.6254 4.5673 4.5673 4.7686 4.7686 4.8302 4.8302 8.8093 8.8093 11.1441 11.1441 11.5397 11.5397 11.6288 11.6288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2463 PWs) bands (ev): -24.6392 -24.6392 -24.3965 -24.3965 -9.5995 -9.5995 -8.4997 -8.4997 -8.3021 -8.3021 -8.0184 -8.0184 -7.9446 -7.9446 -7.6856 -7.6856 -7.5713 -7.5713 4.3265 4.3265 4.7112 4.7112 4.7382 4.7382 8.2028 8.2028 10.2771 10.2771 10.8692 10.8692 11.7875 11.7875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2449 PWs) bands (ev): -24.6535 -24.6535 -24.3839 -24.3839 -9.5373 -9.5373 -8.4841 -8.4841 -8.2352 -8.2352 -8.1438 -8.1438 -7.9442 -7.9442 -7.6743 -7.6743 -7.5787 -7.5787 4.3900 4.3900 4.6289 4.6289 4.6880 4.6880 7.8999 7.8999 10.5413 10.5413 10.7460 10.7460 11.4710 11.4710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2443 PWs) bands (ev): -24.5995 -24.5995 -24.4318 -24.4318 -9.7370 -9.7370 -8.5239 -8.5239 -8.2822 -8.2822 -8.0181 -8.0181 -7.8445 -7.8445 -7.7119 -7.7119 -7.5580 -7.5580 4.3738 4.3738 4.7972 4.7972 4.8167 4.8167 8.6061 8.6061 10.2869 10.2869 11.1993 11.1993 12.1926 12.1926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2446 PWs) bands (ev): -24.5439 -24.5439 -24.4841 -24.4841 -9.8424 -9.8424 -8.5384 -8.5384 -8.2030 -8.2030 -8.0776 -8.0776 -7.8010 -7.8010 -7.6813 -7.6813 -7.5775 -7.5775 4.5574 4.5574 4.7551 4.7551 4.8923 4.8923 8.6074 8.6074 10.9142 10.9142 11.6329 11.6329 11.7270 11.7270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2451 PWs) bands (ev): -24.5770 -24.5770 -24.4544 -24.4544 -9.7413 -9.7413 -8.4303 -8.4303 -8.2648 -8.2648 -8.0308 -8.0308 -7.8662 -7.8662 -7.7689 -7.7689 -7.6045 -7.6045 4.4603 4.4603 4.7698 4.7698 4.8272 4.8272 8.7376 8.7376 10.6279 10.6279 11.3704 11.3704 11.8488 11.8488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2450 PWs) bands (ev): -24.5971 -24.5971 -24.4358 -24.4358 -9.6947 -9.6947 -8.4474 -8.4474 -8.1496 -8.1496 -8.0684 -8.0684 -8.0090 -8.0090 -7.7387 -7.7387 -7.5791 -7.5791 4.4702 4.4702 4.7365 4.7365 4.7656 4.7656 8.5928 8.5928 10.6262 10.6262 11.1729 11.1729 11.7266 11.7266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2443 PWs) bands (ev): -24.5995 -24.5995 -24.4318 -24.4318 -9.7370 -9.7370 -8.5239 -8.5239 -8.2822 -8.2822 -8.0181 -8.0181 -7.8445 -7.8445 -7.7119 -7.7119 -7.5580 -7.5580 4.3738 4.3738 4.7972 4.7972 4.8167 4.8167 8.6061 8.6061 10.2869 10.2869 11.1993 11.1993 12.1925 12.1926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2438 PWs) bands (ev): -24.5842 -24.5842 -24.4436 -24.4436 -9.8340 -9.8340 -8.5671 -8.5671 -8.3941 -8.3941 -7.9845 -7.9845 -7.6908 -7.6908 -7.6592 -7.6592 -7.5519 -7.5519 4.3118 4.3118 4.8835 4.8835 4.9105 4.9105 8.5735 8.5735 10.4333 10.4333 11.3372 11.3372 11.8380 11.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2439 PWs) bands (ev): -24.5555 -24.5555 -24.4696 -24.4696 -9.9133 -9.9133 -8.6143 -8.6143 -8.3468 -8.3468 -7.9882 -7.9882 -7.7587 -7.7587 -7.5454 -7.5454 -7.5348 -7.5348 4.4141 4.4141 4.8698 4.8698 4.9703 4.9703 8.4197 8.4197 10.9739 10.9739 11.3248 11.3248 11.6911 11.6911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2450 PWs) bands (ev): -24.5199 -24.5199 -24.5053 -24.5053 -9.9172 -9.9172 -8.6213 -8.6213 -8.2252 -8.2252 -8.0084 -8.0084 -7.8568 -7.8568 -7.5732 -7.5732 -7.5173 -7.5173 4.6003 4.6003 4.7351 4.7351 4.9656 4.9656 8.4394 8.4394 11.1031 11.1031 11.2789 11.2789 12.1574 12.1575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2446 PWs) bands (ev): -24.5439 -24.5439 -24.4841 -24.4841 -9.8424 -9.8424 -8.5384 -8.5384 -8.2030 -8.2030 -8.0776 -8.0776 -7.8010 -7.8010 -7.6813 -7.6813 -7.5775 -7.5775 4.5574 4.5574 4.7551 4.7551 4.8923 4.8923 8.6074 8.6074 10.9142 10.9142 11.6329 11.6329 11.7270 11.7270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2443 PWs) bands (ev): -24.5258 -24.5258 -24.5044 -24.5044 -9.7815 -9.7815 -8.3952 -8.3952 -8.2195 -8.2195 -8.0449 -8.0449 -7.8920 -7.8920 -7.7781 -7.7781 -7.6254 -7.6254 4.5673 4.5673 4.7686 4.7686 4.8302 4.8302 8.8093 8.8093 11.1441 11.1441 11.5397 11.5397 11.6288 11.6288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2446 PWs) bands (ev): -24.5439 -24.5439 -24.4841 -24.4841 -9.8424 -9.8424 -8.5384 -8.5384 -8.2030 -8.2030 -8.0776 -8.0776 -7.8010 -7.8010 -7.6813 -7.6813 -7.5775 -7.5775 4.5574 4.5574 4.7551 4.7551 4.8923 4.8923 8.6074 8.6074 10.9142 10.9142 11.6329 11.6329 11.7270 11.7270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2439 PWs) bands (ev): -24.5555 -24.5555 -24.4696 -24.4696 -9.9133 -9.9133 -8.6143 -8.6143 -8.3468 -8.3468 -7.9882 -7.9882 -7.7587 -7.7587 -7.5454 -7.5454 -7.5348 -7.5348 4.4141 4.4141 4.8698 4.8698 4.9703 4.9703 8.4197 8.4197 10.9739 10.9739 11.3248 11.3248 11.6912 11.6912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2444 PWs) bands (ev): -24.5595 -24.5595 -24.4644 -24.4644 -9.9441 -9.9441 -8.6054 -8.6054 -8.4371 -8.4371 -7.9845 -7.9845 -7.6871 -7.6871 -7.5417 -7.5417 -7.4929 -7.4929 4.3503 4.3503 4.9504 4.9504 4.9795 4.9795 8.3055 8.3055 11.1825 11.1825 11.2357 11.2357 11.5847 11.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2445 PWs) bands (ev): -24.5337 -24.5337 -24.4927 -24.4927 -9.8843 -9.8843 -8.5303 -8.5303 -8.3601 -8.3601 -7.9555 -7.9555 -7.7736 -7.7736 -7.6595 -7.6595 -7.5567 -7.5567 4.5252 4.5252 4.8195 4.8195 4.9132 4.9132 8.5060 8.5060 11.2281 11.2281 11.3177 11.3177 11.9005 11.9006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2446 PWs) bands (ev): -24.5439 -24.5439 -24.4841 -24.4841 -9.8424 -9.8424 -8.5384 -8.5384 -8.2030 -8.2030 -8.0776 -8.0776 -7.8010 -7.8010 -7.6813 -7.6813 -7.5775 -7.5775 4.5574 4.5574 4.7551 4.7551 4.8923 4.8923 8.6074 8.6074 10.9142 10.9142 11.6329 11.6329 11.7270 11.7270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2455 PWs) bands (ev): -24.5476 -24.5476 -24.4810 -24.4810 -9.8251 -9.8251 -8.5006 -8.5006 -8.2406 -8.2406 -8.0057 -8.0057 -7.8333 -7.8333 -7.7756 -7.7756 -7.5410 -7.5410 4.6397 4.6397 4.7077 4.7077 4.8381 4.8381 8.5866 8.5866 10.8741 10.8741 11.6980 11.6980 12.0794 12.0795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2450 PWs) bands (ev): -24.5199 -24.5199 -24.5053 -24.5053 -9.9172 -9.9172 -8.6213 -8.6213 -8.2252 -8.2252 -8.0084 -8.0084 -7.8568 -7.8568 -7.5732 -7.5732 -7.5173 -7.5173 4.6003 4.6003 4.7351 4.7351 4.9656 4.9656 8.4394 8.4394 11.1031 11.1031 11.2789 11.2789 12.1574 12.1575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5882 ev ! total energy = -150.03687986 Ry Harris-Foulkes estimate = -150.03687986 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.17294043 Ry hartree contribution = 35.65145975 Ry xc contribution = -30.11719152 Ry ewald contribution = -103.39820766 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file K2O.save init_run : 0.90s CPU 0.97s WALL ( 1 calls) electrons : 35.64s CPU 36.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.78s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 29.56s CPU 30.35s WALL ( 15 calls) sum_band : 5.47s CPU 5.57s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.05s CPU 0.05s WALL ( 16 calls) newd : 0.53s CPU 0.54s WALL ( 16 calls) mix_rho : 0.02s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 1364 calls) cegterg : 28.44s CPU 29.08s WALL ( 660 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.36s WALL ( 660 calls) addusdens : 0.24s CPU 0.26s WALL ( 15 calls) Called by *egterg: h_psi : 18.08s CPU 18.53s WALL ( 3217 calls) s_psi : 0.61s CPU 0.60s WALL ( 3217 calls) g_psi : 0.02s CPU 0.03s WALL ( 2513 calls) cdiaghg : 8.83s CPU 8.93s WALL ( 3173 calls) cegterg:over : 0.48s CPU 0.51s WALL ( 2513 calls) cegterg:upda : 0.34s CPU 0.40s WALL ( 2513 calls) cegterg:last : 0.16s CPU 0.18s WALL ( 660 calls) cdiaghg:chol : 0.52s CPU 0.47s WALL ( 3173 calls) cdiaghg:inve : 0.15s CPU 0.13s WALL ( 3173 calls) cdiaghg:para : 0.44s CPU 0.59s WALL ( 6346 calls) Called by h_psi: h_psi:vloc : 16.58s CPU 17.04s WALL ( 3217 calls) h_psi:vnl : 1.50s CPU 1.47s WALL ( 3217 calls) add_vuspsi : 0.72s CPU 0.76s WALL ( 3217 calls) General routines calbec : 0.86s CPU 0.94s WALL ( 3877 calls) fft : 0.12s CPU 0.12s WALL ( 480 calls) ffts : 0.03s CPU 0.02s WALL ( 124 calls) fftw : 18.53s CPU 19.19s WALL ( 254220 calls) interpolate : 0.06s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 6.91s CPU 7.01s WALL ( 254824 calls) PWSCF : 38.64s CPU 40.71s WALL This run was terminated on: 20: 4:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=