Program PWSCF v.5.4.0 starts on 11Apr2017 at 13:13:27 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 46 26 7 1988 871 133 Max 47 27 8 1996 891 138 Sum 3313 1917 553 143473 63317 9771 bravais-lattice index = 14 lattice parameter (alat) = 11.3289 a.u. unit-cell volume = 1453.9989 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 11.328907 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 O 6.00 15.99940 O( 1.00) Ag 11.00 107.86820 Ag( 1.00) P 5.00 30.97380 P( 1.00) 24 Sym. Ops. (no 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 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 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 143473 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 63317 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 228, 148) NL pseudopotentials 0.67 Mb ( 114, 384) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1994) G-vector shells 0.00 Mb ( 563) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 228, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.73 Mb ( 384, 2, 148) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 123.99729, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 19.8 secs total energy = -791.73423190 Ry Harris-Foulkes estimate = -793.70797743 Ry estimated scf accuracy < 2.71885572 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 4.4 total cpu time spent up to now is 36.7 secs total energy = -792.41471853 Ry Harris-Foulkes estimate = -794.16391253 Ry estimated scf accuracy < 3.84163649 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.6 total cpu time spent up to now is 47.6 secs total energy = -792.92762394 Ry Harris-Foulkes estimate = -792.97405336 Ry estimated scf accuracy < 0.11788913 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 4.6 total cpu time spent up to now is 66.2 secs total energy = -793.14542555 Ry Harris-Foulkes estimate = -793.17996039 Ry estimated scf accuracy < 0.09514075 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 73.3 secs total energy = -793.14584115 Ry Harris-Foulkes estimate = -793.15095601 Ry estimated scf accuracy < 0.02036712 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 3.6 total cpu time spent up to now is 86.8 secs total energy = -793.15478674 Ry Harris-Foulkes estimate = -793.15468971 Ry estimated scf accuracy < 0.00030205 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 4.2 total cpu time spent up to now is 101.4 secs total energy = -793.15480686 Ry Harris-Foulkes estimate = -793.15492754 Ry estimated scf accuracy < 0.00111700 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 109.0 secs total energy = -793.15467563 Ry Harris-Foulkes estimate = -793.15481537 Ry estimated scf accuracy < 0.00083030 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.4 total cpu time spent up to now is 125.6 secs total energy = -793.15471531 Ry Harris-Foulkes estimate = -793.15470218 Ry estimated scf accuracy < 0.00033246 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 140.7 secs total energy = -793.15459008 Ry Harris-Foulkes estimate = -793.15471633 Ry estimated scf accuracy < 0.00036552 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.8 total cpu time spent up to now is 159.7 secs total energy = -793.15458999 Ry Harris-Foulkes estimate = -793.15461616 Ry estimated scf accuracy < 0.00006278 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 3.1 total cpu time spent up to now is 172.6 secs total energy = -793.15462188 Ry Harris-Foulkes estimate = -793.15462278 Ry estimated scf accuracy < 0.00000676 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 1.3 total cpu time spent up to now is 180.8 secs total energy = -793.15461829 Ry Harris-Foulkes estimate = -793.15462203 Ry estimated scf accuracy < 0.00000456 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 4.4 total cpu time spent up to now is 197.3 secs total energy = -793.15462187 Ry Harris-Foulkes estimate = -793.15462460 Ry estimated scf accuracy < 0.00001350 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 205.1 secs total energy = -793.15462038 Ry Harris-Foulkes estimate = -793.15462209 Ry estimated scf accuracy < 0.00000717 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 2.8 total cpu time spent up to now is 215.8 secs total energy = -793.15462097 Ry Harris-Foulkes estimate = -793.15462121 Ry estimated scf accuracy < 0.00000090 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-10, avg # of iterations = 2.9 total cpu time spent up to now is 225.6 secs total energy = -793.15462089 Ry Harris-Foulkes estimate = -793.15462101 Ry estimated scf accuracy < 0.00000033 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 237.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7881 PWs) bands (ev): -13.1014 -13.1014 -12.9397 -12.9397 -10.8522 -10.8522 -10.8487 -10.8487 -10.8487 -10.8487 -10.7704 -10.7704 -10.7611 -10.7611 -10.7611 -10.7611 -1.0727 -1.0727 -1.0541 -1.0541 1.3194 1.3194 1.3413 1.3413 1.3413 1.3413 2.0442 2.0442 2.0639 2.0639 2.0639 2.0639 2.7431 2.7431 2.7431 2.7431 3.2844 3.2844 3.2844 3.2844 3.4322 3.4322 3.4322 3.4322 3.4710 3.4710 3.9207 3.9207 3.9207 3.9207 3.9949 3.9949 4.5051 4.5051 4.5051 4.5051 4.5468 4.5468 4.6266 4.6266 4.6364 4.6364 4.6799 4.6799 4.6799 4.6799 4.8231 4.8231 4.8231 4.8231 5.4094 5.4094 5.6798 5.6798 5.6798 5.6798 5.7328 5.7328 5.9026 5.9026 5.9026 5.9026 6.0421 6.0421 6.1104 6.1104 6.1104 6.1104 6.2800 6.2800 6.2989 6.2989 6.3185 6.3185 6.3185 6.3185 6.3964 6.3964 6.3964 6.3964 6.6769 6.6769 6.7120 6.7120 6.7120 6.7120 6.9865 6.9865 7.2907 7.2907 7.2907 7.2907 7.3807 7.3807 7.3807 7.3807 7.4784 7.4784 8.1683 8.1683 8.1683 8.1683 8.2014 8.2014 8.3096 8.3096 12.2873 12.2873 12.2873 12.2873 13.5009 13.5009 13.5009 13.5009 13.5257 13.5257 13.5630 13.5630 13.5630 13.5630 13.8437 13.8437 15.5592 15.5592 15.6657 15.6657 16.0061 16.0066 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 0.9998 0.9998 0.7003 0.7003 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 0.2500 ( 7945 PWs) bands (ev): -13.0728 -13.0728 -12.9578 -12.9578 -10.8493 -10.8493 -10.8402 -10.8402 -10.8375 -10.8375 -10.7887 -10.7887 -10.7757 -10.7757 -10.7713 -10.7713 -1.0259 -1.0259 -1.0180 -1.0180 1.3360 1.3360 1.3483 1.3483 1.4356 1.4356 1.8718 1.8718 1.8834 1.8834 1.9467 1.9467 2.7731 2.7731 2.9093 2.9093 3.2149 3.2149 3.2590 3.2590 3.5457 3.5457 3.5638 3.5638 3.5923 3.5923 3.7627 3.7627 3.9742 3.9742 4.0110 4.0110 4.2571 4.2571 4.3361 4.3361 4.5417 4.5417 4.5847 4.5847 4.7112 4.7112 4.7238 4.7238 4.7438 4.7438 4.8089 4.8089 5.0543 5.0543 5.4893 5.4893 5.6932 5.6932 5.7573 5.7573 5.8609 5.8609 5.9038 5.9038 5.9169 5.9169 5.9825 5.9825 6.0394 6.0394 6.1260 6.1260 6.2052 6.2052 6.2859 6.2859 6.3269 6.3269 6.3693 6.3693 6.4098 6.4098 6.4557 6.4557 6.6488 6.6488 6.6819 6.6819 6.7338 6.7338 6.8079 6.8079 7.1468 7.1468 7.2645 7.2645 7.3264 7.3264 7.4174 7.4174 7.6994 7.6994 7.9739 7.9739 7.9990 7.9990 8.1144 8.1144 8.9421 8.9421 11.5475 11.5475 12.3972 12.3972 12.9382 12.9382 13.2659 13.2659 13.3439 13.3439 13.7660 13.7660 13.7728 13.7728 14.7752 14.7752 15.2858 15.2858 15.4984 15.4985 15.5216 15.5216 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 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 0.0000-0.5000 ( 7920 PWs) bands (ev): -13.0101 -13.0101 -13.0101 -13.0101 -10.8301 -10.8301 -10.8301 -10.8301 -10.8221 -10.8221 -10.8221 -10.8221 -10.7893 -10.7893 -10.7893 -10.7893 -0.9798 -0.9798 -0.9798 -0.9798 1.3612 1.3612 1.3612 1.3612 1.6842 1.6842 1.6842 1.6842 1.7217 1.7217 1.7217 1.7217 2.9255 2.9255 2.9255 2.9255 3.3468 3.3468 3.3468 3.3468 3.4960 3.4960 3.4960 3.4960 3.6627 3.6627 3.6627 3.6627 4.0003 4.0003 4.0003 4.0003 4.0460 4.0460 4.0460 4.0460 4.6869 4.6869 4.6869 4.6869 4.7348 4.7348 4.7348 4.7348 4.8040 4.8040 4.8040 4.8040 5.4665 5.4665 5.4665 5.4665 5.8349 5.8349 5.8349 5.8349 5.8732 5.8732 5.8732 5.8732 5.9484 5.9484 5.9484 5.9484 6.0225 6.0225 6.0225 6.0225 6.2000 6.2000 6.2000 6.2000 6.3605 6.3605 6.3605 6.3605 6.4213 6.4213 6.4213 6.4213 6.6206 6.6206 6.6206 6.6206 6.8643 6.8643 6.8643 6.8643 7.0095 7.0095 7.0095 7.0095 7.3724 7.3724 7.3724 7.3724 7.8056 7.8056 7.8056 7.8056 7.9720 7.9720 7.9720 7.9720 10.1931 10.1931 10.1931 10.1931 12.6824 12.6824 12.6824 12.6824 13.0560 13.0560 13.0560 13.0560 14.4346 14.4346 14.4346 14.4346 14.5191 14.5191 14.5191 14.5191 15.0993 15.0993 15.0993 15.0993 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 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 0.2500 0.2500 ( 7899 PWs) bands (ev): -13.0502 -13.0502 -12.9683 -12.9683 -10.8689 -10.8687 -10.8313 -10.8290 -10.8205 -10.8194 -10.8161 -10.8142 -10.7838 -10.7824 -10.7679 -10.7674 -0.9746 -0.9746 -0.9715 -0.9715 1.2126 1.2149 1.3650 1.3661 1.5939 1.6006 1.6177 1.6202 1.7351 1.7358 2.0417 2.0448 2.8375 2.8489 3.0059 3.0109 3.1713 3.1835 3.2364 3.2441 3.4162 3.4286 3.6239 3.6372 3.6375 3.6836 3.7877 3.7958 3.9468 3.9476 4.0261 4.0280 4.2200 4.2358 4.3036 4.3131 4.4925 4.4999 4.5358 4.5809 4.6649 4.6759 4.7664 4.7965 4.8060 4.8501 4.9718 4.9830 5.1141 5.1290 5.4321 5.5964 5.6198 5.7176 5.7646 5.7822 5.8162 5.8640 5.8870 5.9001 5.9287 5.9597 5.9862 6.0173 6.0432 6.1054 6.1249 6.1752 6.2053 6.2119 6.2736 6.2777 6.2962 6.3088 6.3444 6.3637 6.4497 6.4541 6.4865 6.5239 6.6094 6.6116 6.6428 6.6895 6.7376 6.7453 6.8291 6.8551 6.9177 6.9185 7.1750 7.2019 7.2892 7.3301 7.5374 7.5533 7.6419 7.6610 7.8098 7.8115 7.8682 7.9111 8.1272 8.1343 9.3836 9.3892 11.5915 11.5942 11.7402 11.7480 12.7245 12.7251 12.8236 12.8357 13.2258 13.2337 13.8988 13.9127 14.3357 14.3471 14.8556 14.8601 15.1804 15.1888 15.4034 15.4045 15.5503 15.5552 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 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 0.2500-0.5000 ( 7888 PWs) bands (ev): -13.0033 -13.0032 -13.0030 -13.0030 -10.8734 -10.8728 -10.8499 -10.8492 -10.8163 -10.8146 -10.7995 -10.7994 -10.7965 -10.7952 -10.7736 -10.7734 -0.9242 -0.9241 -0.9218 -0.9217 1.1620 1.1670 1.4001 1.4016 1.4303 1.4380 1.5941 1.5980 1.7514 1.7572 2.0133 2.0200 2.9645 2.9690 3.0128 3.0283 3.1111 3.1323 3.2888 3.2930 3.4297 3.4310 3.4754 3.4813 3.7023 3.7512 3.8181 3.8470 3.9178 3.9268 3.9374 3.9489 4.0661 4.0924 4.2498 4.2619 4.5188 4.5298 4.6076 4.6077 4.7962 4.8029 4.8430 4.8689 4.9099 4.9275 5.0330 5.0337 5.4048 5.4207 5.5089 5.6058 5.6659 5.6704 5.7473 5.7935 5.8008 5.8486 5.8641 5.9265 5.9455 5.9665 5.9928 6.0016 6.0270 6.0516 6.1231 6.1493 6.1697 6.2039 6.2102 6.2630 6.2843 6.3042 6.3526 6.3732 6.4682 6.4689 6.4709 6.4900 6.5489 6.5767 6.6647 6.6803 6.7697 6.7988 6.8159 6.8475 6.8779 6.8828 6.9781 7.0333 7.2294 7.2864 7.4910 7.5445 7.5471 7.5920 7.6878 7.7441 7.8455 7.8522 8.1852 8.1868 10.4090 10.4111 10.4198 10.4227 11.9867 11.9902 12.2883 12.2967 12.8003 12.8018 13.0819 13.0824 14.3237 14.3349 14.4034 14.4461 14.6809 14.6853 14.9189 14.9325 15.3290 15.3368 15.3643 15.3875 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 0.9999 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 = 0.0000-0.5000-0.5000 ( 7884 PWs) bands (ev): -12.9963 -12.9963 -12.9959 -12.9959 -10.8978 -10.8978 -10.8650 -10.8650 -10.8053 -10.8053 -10.8042 -10.8042 -10.7954 -10.7954 -10.7631 -10.7631 -0.8657 -0.8657 -0.8624 -0.8624 1.0134 1.0134 1.3635 1.3635 1.4561 1.4561 1.4641 1.4641 1.7766 1.7766 2.1635 2.1635 2.8684 2.8684 3.0359 3.0359 3.1619 3.1619 3.1739 3.1739 3.5098 3.5098 3.5109 3.5109 3.7713 3.7713 3.7754 3.7754 3.8759 3.8759 3.8926 3.8926 3.9553 3.9553 4.4503 4.4503 4.4540 4.4540 4.5858 4.5858 4.9277 4.9277 5.0581 5.0581 5.0750 5.0750 5.3235 5.3235 5.4852 5.4852 5.4864 5.4864 5.6082 5.6082 5.7202 5.7202 5.7598 5.7598 5.9256 5.9256 5.9674 5.9674 6.0029 6.0029 6.0331 6.0331 6.1406 6.1406 6.1945 6.1945 6.2105 6.2105 6.2870 6.2870 6.3390 6.3390 6.3847 6.3847 6.4685 6.4685 6.5028 6.5028 6.6668 6.6668 6.7182 6.7182 6.8460 6.8460 6.9628 6.9628 6.9990 6.9990 7.0134 7.0134 7.3621 7.3621 7.4292 7.4292 7.7534 7.7534 7.8872 7.8872 8.3050 8.3050 10.8045 10.8045 10.8105 10.8105 11.3582 11.3582 11.6101 11.6101 12.8464 12.8464 13.1081 13.1081 14.4054 14.4054 14.4458 14.4458 14.7012 14.7012 14.7296 14.7296 15.1725 15.1725 15.3602 15.3602 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 0.7668 0.7668 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 0.2500 0.2500 ( 7922 PWs) bands (ev): -13.0320 -13.0320 -12.9737 -12.9737 -10.8559 -10.8559 -10.8534 -10.8526 -10.8374 -10.8374 -10.7969 -10.7969 -10.7847 -10.7847 -10.7800 -10.7793 -0.9190 -0.9190 -0.9169 -0.9169 1.2547 1.2547 1.2681 1.2683 1.4233 1.4233 1.7176 1.7176 1.7844 1.7844 1.7948 1.7959 3.0029 3.0150 3.0150 3.0232 3.2323 3.2324 3.2479 3.2479 3.3801 3.3801 3.5751 3.5996 3.5996 3.6134 3.8408 3.8408 3.8916 3.9160 3.9425 3.9425 4.4292 4.4400 4.4400 4.4409 4.4983 4.4983 4.5797 4.5797 4.6113 4.6425 4.7033 4.7033 4.9390 4.9390 5.0700 5.0700 5.1537 5.1608 5.4755 5.4755 5.6789 5.6789 5.7455 5.8048 5.8048 5.8140 5.9140 5.9210 5.9299 5.9299 6.0428 6.0428 6.0835 6.1196 6.1196 6.2114 6.2114 6.2203 6.2704 6.2704 6.3065 6.3145 6.3493 6.3493 6.4757 6.4757 6.4763 6.5297 6.5716 6.5716 6.6557 6.6957 6.6957 6.7402 6.8623 6.8727 6.8953 6.8953 6.9871 6.9871 7.3805 7.3805 7.4487 7.4986 7.5018 7.5018 7.8826 7.8942 7.8942 7.9048 7.9545 7.9545 9.7723 9.7723 11.7451 11.7451 11.8024 11.8034 11.8034 11.8179 12.7101 12.7207 12.7207 12.7262 14.5541 14.5541 14.6048 14.6242 14.6242 14.6269 14.7254 14.7254 15.7615 15.7622 15.7888 15.7907 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 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 0.2500-0.5000 ( 7912 PWs) bands (ev): -12.9966 -12.9966 -12.9963 -12.9963 -10.8634 -10.8634 -10.8618 -10.8618 -10.8194 -10.8194 -10.8174 -10.8174 -10.7852 -10.7852 -10.7834 -10.7834 -0.8622 -0.8622 -0.8597 -0.8597 1.2228 1.2228 1.2312 1.2312 1.4633 1.4633 1.4723 1.4723 1.7952 1.7952 1.8008 1.8008 3.0754 3.0754 3.0894 3.0894 3.2204 3.2204 3.2361 3.2361 3.4373 3.4373 3.4487 3.4487 3.7203 3.7203 3.7572 3.7572 3.8348 3.8348 3.8515 3.8515 4.3707 4.3707 4.3902 4.3902 4.6551 4.6551 4.6614 4.6614 4.7447 4.7447 4.8180 4.8180 5.0311 5.0311 5.1054 5.1054 5.4075 5.4075 5.5834 5.5834 5.6392 5.6392 5.7012 5.7012 5.8416 5.8416 5.8718 5.8718 5.9396 5.9396 5.9915 5.9915 6.0726 6.0726 6.1500 6.1500 6.1850 6.1850 6.2611 6.2611 6.3064 6.3064 6.3945 6.3945 6.4167 6.4167 6.4926 6.4926 6.6083 6.6083 6.6410 6.6410 6.7178 6.7178 6.7654 6.7654 6.8731 6.8731 6.9168 6.9168 7.3009 7.3009 7.3714 7.3714 7.5673 7.5673 7.6175 7.6175 7.9623 7.9623 8.0164 8.0164 10.6650 10.6650 10.6740 10.6740 12.0231 12.0231 12.0300 12.0300 12.3593 12.3593 12.3658 12.3658 14.3074 14.3074 14.3298 14.3298 15.1044 15.1044 15.1228 15.1228 15.4302 15.4302 15.4412 15.4412 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 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 = 0.2500-0.5000-0.5000 ( 7920 PWs) bands (ev): -12.9898 -12.9898 -12.9895 -12.9895 -10.8777 -10.8777 -10.8545 -10.8545 -10.8178 -10.8178 -10.8167 -10.8167 -10.8052 -10.8052 -10.7824 -10.7824 -0.7972 -0.7972 -0.7947 -0.7947 1.1063 1.1063 1.3225 1.3225 1.4143 1.4143 1.4201 1.4201 1.6127 1.6127 1.7805 1.7805 3.1158 3.1158 3.1866 3.1866 3.2328 3.2328 3.2481 3.2481 3.4985 3.4985 3.5038 3.5038 3.6260 3.6260 3.6730 3.6730 3.7273 3.7273 3.7438 3.7438 4.3536 4.3536 4.6224 4.6224 4.6853 4.6853 4.7269 4.7269 4.9356 4.9356 4.9605 4.9605 5.0924 5.0924 5.3662 5.3662 5.4664 5.4664 5.5265 5.5265 5.6536 5.6536 5.6857 5.6857 5.8140 5.8140 5.8422 5.8422 5.9121 5.9121 5.9775 5.9775 6.0101 6.0101 6.0715 6.0715 6.1769 6.1769 6.2652 6.2652 6.3135 6.3135 6.3698 6.3698 6.3993 6.3993 6.5148 6.5148 6.5352 6.5352 6.6168 6.6168 6.6718 6.6718 6.7178 6.7178 6.7940 6.7940 6.8600 6.8600 7.2495 7.2495 7.4412 7.4412 7.4938 7.4938 7.5218 7.5218 7.8590 7.8590 8.0735 8.0735 11.1464 11.1464 11.1535 11.1535 11.3986 11.3986 11.6021 11.6021 12.1385 12.1385 12.4090 12.4090 13.9174 13.9174 13.9431 13.9431 15.1155 15.1155 15.5776 15.5776 15.6671 15.6671 15.9669 15.9669 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 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 =-0.5000-0.5000-0.5000 ( 8024 PWs) bands (ev): -12.9832 -12.9832 -12.9832 -12.9832 -10.8335 -10.8335 -10.8335 -10.8335 -10.8277 -10.8277 -10.8277 -10.8277 -10.8277 -10.8277 -10.8277 -10.8277 -0.7237 -0.7237 -0.7237 -0.7237 1.3564 1.3564 1.3564 1.3564 1.3745 1.3745 1.3745 1.3745 1.3745 1.3745 1.3745 1.3745 3.3918 3.3918 3.3918 3.3918 3.3918 3.3918 3.3918 3.3918 3.4444 3.4444 3.4444 3.4444 3.4950 3.4950 3.4950 3.4950 3.4950 3.4950 3.4950 3.4950 4.8365 4.8365 4.8365 4.8365 4.8365 4.8365 4.8365 4.8365 4.9026 4.9026 4.9026 4.9026 5.3634 5.3634 5.3634 5.3634 5.6160 5.6160 5.6160 5.6160 5.6160 5.6160 5.6160 5.6160 5.8407 5.8407 5.8407 5.8407 5.8912 5.8912 5.8912 5.8912 5.8912 5.8912 5.8912 5.8912 6.1374 6.1374 6.1374 6.1374 6.4607 6.4607 6.4607 6.4607 6.4607 6.4607 6.4607 6.4607 6.4976 6.4976 6.4976 6.4976 6.6452 6.6452 6.6452 6.6452 6.6452 6.6452 6.6452 6.6452 7.5534 7.5534 7.5534 7.5534 7.5534 7.5534 7.5534 7.5534 7.6557 7.6557 7.6557 7.6557 11.6720 11.6720 11.6720 11.6720 11.6832 11.6832 11.6832 11.6832 11.6832 11.6832 11.6832 11.6832 13.2085 13.2085 13.2085 13.2085 15.8742 15.8743 15.8744 15.8746 15.9141 15.9141 15.9141 15.9141 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 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 8.3212 ev ! total energy = -793.15462100 Ry Harris-Foulkes estimate = -793.15462101 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.13038545 Ry hartree contribution = 178.61570349 Ry xc contribution = -203.19233315 Ry ewald contribution = -626.44753564 Ry smearing contrib. (-TS) = -0.00007026 Ry convergence has been achieved in 18 iterations Writing output data file Ag3PO4.save init_run : 7.88s CPU 4.80s WALL ( 1 calls) electrons : 313.43s CPU 230.42s WALL ( 1 calls) Called by init_run: wfcinit : 6.35s CPU 3.93s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 249.48s CPU 196.53s WALL ( 18 calls) sum_band : 54.26s CPU 28.60s WALL ( 18 calls) v_of_rho : 0.44s CPU 0.22s WALL ( 19 calls) v_h : 0.05s CPU 0.03s WALL ( 19 calls) v_xc : 0.38s CPU 0.19s WALL ( 19 calls) newd : 8.85s CPU 4.82s WALL ( 19 calls) mix_rho : 0.44s CPU 0.23s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.17s WALL ( 370 calls) cegterg : 245.20s CPU 194.23s WALL ( 180 calls) Called by sum_band: sum_band:bec : 6.54s CPU 3.32s WALL ( 180 calls) addusdens : 2.26s CPU 1.49s WALL ( 18 calls) Called by *egterg: h_psi : 151.38s CPU 106.97s WALL ( 701 calls) s_psi : 18.40s CPU 14.69s WALL ( 701 calls) g_psi : 0.08s CPU 0.06s WALL ( 511 calls) cdiaghg : 64.65s CPU 62.03s WALL ( 691 calls) cegterg:over : 5.91s CPU 5.85s WALL ( 511 calls) cegterg:upda : 3.70s CPU 3.08s WALL ( 511 calls) cegterg:last : 1.38s CPU 1.35s WALL ( 183 calls) cdiaghg:chol : 1.90s CPU 1.86s WALL ( 691 calls) cdiaghg:inve : 1.65s CPU 1.50s WALL ( 691 calls) cdiaghg:para : 4.24s CPU 4.25s WALL ( 1382 calls) Called by h_psi: h_psi:vloc : 132.84s CPU 93.25s WALL ( 701 calls) h_psi:vnl : 18.38s CPU 13.61s WALL ( 701 calls) add_vuspsi : 9.52s CPU 6.92s WALL ( 701 calls) General routines calbec : 14.47s CPU 9.56s WALL ( 881 calls) fft : 1.57s CPU 0.86s WALL ( 573 calls) ffts : 0.29s CPU 0.15s WALL ( 148 calls) fftw : 168.21s CPU 111.30s WALL ( 335988 calls) interpolate : 0.63s CPU 0.32s WALL ( 148 calls) Parallel routines fft_scatter : 138.99s CPU 94.93s WALL ( 336709 calls) PWSCF : 5m29.59s CPU 4m 4.15s WALL This run was terminated on: 13:17:31 11Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=