Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:38:33 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 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 80 52 14 2502 1311 190 Max 82 53 15 2504 1320 195 Sum 5809 3793 1045 180179 94729 13831 bravais-lattice index = 14 lattice parameter (alat) = 16.5540 a.u. unit-cell volume = 1982.2463 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 16.554000 celldm(2)= 1.000000 celldm(3)= 0.504566 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 0.504566 ) 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 1.981900 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 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 S 6.00 32.06500 S( 1.00) Mo 14.00 95.94000 Mo( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2522831 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2522831 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2522831 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2522831 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2522831 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2522831 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3963801), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7927602), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3963801), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7927602), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3963801), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7927602), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 180179 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 94729 G-vectors FFT dimensions: ( 75, 75, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 334, 166) NL pseudopotentials 1.21 Mb ( 167, 476) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2503) G-vector shells 0.01 Mb ( 1199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 334, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.41 Mb ( 476, 2, 166) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 137.95676, renormalised to 138.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 22.2 secs total energy = -1079.64526879 Ry Harris-Foulkes estimate = -1081.71872963 Ry estimated scf accuracy < 2.55842199 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 6.1 total cpu time spent up to now is 41.1 secs total energy = -1074.67724433 Ry Harris-Foulkes estimate = -1085.27265182 Ry estimated scf accuracy < 47.07168362 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 4.8 total cpu time spent up to now is 58.3 secs total energy = -1081.16377358 Ry Harris-Foulkes estimate = -1081.34117166 Ry estimated scf accuracy < 0.82447305 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 1.9 total cpu time spent up to now is 67.1 secs total energy = -1081.20344284 Ry Harris-Foulkes estimate = -1081.22791394 Ry estimated scf accuracy < 0.14841330 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 6.0 total cpu time spent up to now is 78.2 secs total energy = -1081.20155126 Ry Harris-Foulkes estimate = -1081.21162507 Ry estimated scf accuracy < 0.04202467 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 6.7 total cpu time spent up to now is 92.2 secs total energy = -1081.20731064 Ry Harris-Foulkes estimate = -1081.20721460 Ry estimated scf accuracy < 0.00033833 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 5.1 total cpu time spent up to now is 107.1 secs total energy = -1081.20746004 Ry Harris-Foulkes estimate = -1081.20746098 Ry estimated scf accuracy < 0.00000884 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 3.4 total cpu time spent up to now is 118.8 secs total energy = -1081.20746329 Ry Harris-Foulkes estimate = -1081.20746292 Ry estimated scf accuracy < 0.00000099 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 2.7 total cpu time spent up to now is 129.6 secs total energy = -1081.20746357 Ry Harris-Foulkes estimate = -1081.20746360 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 3.6 total cpu time spent up to now is 141.2 secs total energy = -1081.20746361 Ry Harris-Foulkes estimate = -1081.20746361 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 2.1 total cpu time spent up to now is 151.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11857 PWs) bands (ev): -50.5663 -50.5663 -50.3729 -50.3729 -50.3729 -50.3729 -50.2853 -50.2853 -50.2329 -50.2329 -50.2329 -50.2329 -26.4601 -26.4601 -26.4384 -26.4384 -26.4303 -26.4303 -26.2568 -26.2568 -26.2418 -26.2418 -25.8482 -25.8482 -24.3056 -24.3056 -24.0785 -24.0785 -24.0735 -24.0735 -23.9453 -23.9453 -23.9321 -23.9321 -23.8926 -23.8926 -23.7186 -23.7186 -23.7030 -23.7030 -23.3725 -23.3725 -23.3456 -23.3456 -23.3317 -23.3317 -23.1837 -23.1837 -19.7945 -19.7945 -19.7937 -19.7937 -4.0800 -4.0800 -4.0795 -4.0795 -3.9608 -3.9608 -3.9527 -3.9527 -3.6416 -3.6416 -3.3361 -3.3361 -3.3339 -3.3339 -2.9007 -2.9007 -2.4301 -2.4301 -2.3545 -2.3545 -2.1689 -2.1689 -2.1399 -2.1399 4.5756 4.5756 4.8193 4.8193 4.8243 4.8243 4.9764 4.9764 5.1111 5.1111 5.7650 5.7650 5.7851 5.7851 5.8802 5.8802 5.8981 5.8981 5.9197 5.9197 5.9213 5.9213 5.9275 5.9275 6.4618 6.4618 6.4769 6.4769 6.6563 6.6563 6.9262 6.9262 7.1483 7.1483 7.1826 7.1826 7.6369 7.6369 7.9045 7.9045 8.4652 8.4652 8.6445 8.6445 8.8773 8.8773 8.9221 8.9221 9.3672 9.3672 9.3850 9.3850 9.4136 9.4136 9.4661 9.4661 9.5652 9.5652 9.6825 9.6825 9.8517 9.8517 11.4191 11.4191 11.4309 11.4309 11.8138 11.8138 11.8888 11.8888 12.0002 12.0002 12.1023 12.1023 12.8141 12.8141 12.9929 12.9929 13.0785 13.0785 13.6024 13.6024 13.6335 13.6335 13.6423 13.6424 13.6692 13.6695 13.7244 13.7244 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3964 ( 11845 PWs) bands (ev): -50.5400 -50.5400 -50.3595 -50.3595 -50.3595 -50.3595 -50.3127 -50.3127 -50.2463 -50.2463 -50.2463 -50.2463 -26.4401 -26.4401 -26.4232 -26.4232 -26.3991 -26.3991 -26.2783 -26.2783 -26.2781 -26.2781 -25.9068 -25.9068 -24.2842 -24.2842 -24.0814 -24.0814 -24.0802 -24.0802 -24.0147 -24.0147 -23.8580 -23.8580 -23.8294 -23.8294 -23.7270 -23.7270 -23.6450 -23.6450 -23.3967 -23.3967 -23.3529 -23.3529 -23.2947 -23.2947 -23.2640 -23.2640 -19.7933 -19.7933 -19.7927 -19.7927 -4.0674 -4.0674 -4.0634 -4.0634 -3.9453 -3.9453 -3.9335 -3.9335 -3.5183 -3.5183 -3.3611 -3.3611 -3.3398 -3.3398 -2.9301 -2.9301 -2.3639 -2.3639 -2.2936 -2.2936 -2.1604 -2.1604 -2.1269 -2.1269 4.8097 4.8097 4.9627 4.9627 4.9732 4.9732 4.9858 4.9858 4.9925 4.9925 5.2265 5.2265 5.4366 5.4366 5.6073 5.6073 5.6220 5.6220 5.6341 5.6341 6.0320 6.0320 6.4600 6.4600 6.4817 6.4817 6.6362 6.6362 6.6733 6.6733 6.9717 6.9717 7.1907 7.1907 7.2174 7.2174 7.3951 7.3951 7.7603 7.7603 8.8055 8.8055 8.8486 8.8486 8.8708 8.8708 8.9534 8.9534 9.1031 9.1031 9.1759 9.1759 9.2577 9.2577 9.2805 9.2805 9.4276 9.4276 9.5487 9.5487 9.8293 9.8293 11.4039 11.4039 11.4139 11.4139 11.6928 11.6928 11.8069 11.8069 12.0970 12.0970 12.1263 12.1263 12.2629 12.2629 12.8183 12.8183 13.1483 13.1483 13.4363 13.4363 13.4732 13.4732 13.4880 13.4880 13.5235 13.5235 13.7490 13.7490 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.7928 ( 11832 PWs) bands (ev): -50.4706 -50.4706 -50.3837 -50.3837 -50.3245 -50.3245 -50.3245 -50.3245 -50.2813 -50.2813 -50.2813 -50.2813 -26.4212 -26.4212 -26.3886 -26.3886 -26.3578 -26.3578 -26.3317 -26.3317 -26.2472 -26.2472 -26.0596 -26.0596 -24.2370 -24.2370 -24.1855 -24.1855 -24.0329 -24.0329 -23.9135 -23.9135 -23.8958 -23.8958 -23.7944 -23.7944 -23.6678 -23.6678 -23.4983 -23.4983 -23.4653 -23.4653 -23.3834 -23.3834 -23.3640 -23.3640 -23.3028 -23.3028 -19.7914 -19.7914 -19.7912 -19.7912 -4.0450 -4.0450 -4.0408 -4.0408 -3.9155 -3.9155 -3.9080 -3.9080 -3.4202 -3.4202 -3.4040 -3.4040 -3.1957 -3.1957 -3.0154 -3.0154 -2.2317 -2.2317 -2.1741 -2.1741 -2.1599 -2.1599 -2.1156 -2.1156 4.4791 4.4791 4.4862 4.4862 4.7221 4.7221 4.7299 4.7299 5.0452 5.0452 5.2663 5.2663 5.3808 5.3808 5.7812 5.7812 5.8205 5.8205 5.8276 5.8276 6.4379 6.4379 6.4634 6.4634 6.4756 6.4756 6.9121 6.9121 6.9170 6.9170 7.0604 7.0604 7.1108 7.1108 7.3132 7.3132 7.3249 7.3249 7.9252 7.9252 8.3698 8.3698 8.6035 8.6035 8.6056 8.6056 8.7431 8.7431 8.7680 8.7680 8.7904 8.7904 8.8136 8.8136 8.8669 8.8669 8.9450 8.9450 9.0466 9.0466 10.1755 10.1755 11.7200 11.7200 11.7671 11.7671 11.8349 11.8349 11.8490 11.8490 11.8968 11.8968 11.9249 11.9249 12.5622 12.5622 12.7932 12.7932 12.8939 12.8939 12.9220 12.9220 13.0615 13.0615 13.3939 13.3939 13.3995 13.4358 13.4358 13.4648 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 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 11838 PWs) bands (ev): -50.5661 -50.5661 -50.3728 -50.3728 -50.3727 -50.3727 -50.2850 -50.2850 -50.2332 -50.2332 -50.2330 -50.2330 -26.4600 -26.4600 -26.4385 -26.4385 -26.4304 -26.4304 -26.2567 -26.2567 -26.2417 -26.2417 -25.8481 -25.8481 -24.3056 -24.3056 -24.0785 -24.0785 -24.0736 -24.0736 -23.9452 -23.9452 -23.9322 -23.9322 -23.8926 -23.8926 -23.7185 -23.7185 -23.7030 -23.7030 -23.3725 -23.3725 -23.3455 -23.3455 -23.3317 -23.3317 -23.1837 -23.1837 -19.7943 -19.7943 -19.7938 -19.7938 -4.2295 -4.2295 -4.1269 -4.1269 -3.9887 -3.9887 -3.9414 -3.9414 -3.3454 -3.3454 -3.3375 -3.3375 -3.2317 -3.2317 -2.8219 -2.8219 -2.5373 -2.5373 -2.3756 -2.3756 -2.3027 -2.3027 -2.1644 -2.1644 4.6128 4.6128 4.8779 4.8779 4.9028 4.9028 4.9959 4.9959 5.1285 5.1285 5.4758 5.4758 5.6402 5.6402 5.8274 5.8274 5.8695 5.8695 5.9159 5.9159 5.9556 5.9556 6.0041 6.0041 6.5536 6.5536 6.6530 6.6530 6.8094 6.8094 6.8407 6.8407 7.0662 7.0662 7.1101 7.1101 7.6329 7.6329 7.9386 7.9386 8.5583 8.5583 8.7071 8.7071 8.9114 8.9114 8.9803 8.9803 9.1827 9.1827 9.3787 9.3787 9.3867 9.3867 9.4669 9.4669 9.5632 9.5632 9.7234 9.7234 9.8583 9.8583 11.4484 11.4484 11.5499 11.5499 11.7227 11.7227 11.7569 11.7569 11.8286 11.8286 12.0950 12.0950 12.9260 12.9260 13.2150 13.2150 13.3315 13.3315 13.3695 13.3695 13.4268 13.4268 13.4709 13.4709 13.6559 13.6559 13.7035 13.7035 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 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 0.0000 0.0000 k = 0.0000 0.3849 0.3964 ( 11840 PWs) bands (ev): -50.5398 -50.5398 -50.3594 -50.3594 -50.3594 -50.3594 -50.3126 -50.3126 -50.2464 -50.2464 -50.2464 -50.2464 -26.4401 -26.4401 -26.4233 -26.4233 -26.3991 -26.3991 -26.2783 -26.2783 -26.2781 -26.2781 -25.9067 -25.9067 -24.2842 -24.2842 -24.0814 -24.0814 -24.0802 -24.0802 -24.0147 -24.0147 -23.8580 -23.8580 -23.8295 -23.8295 -23.7270 -23.7270 -23.6450 -23.6450 -23.3966 -23.3966 -23.3529 -23.3529 -23.2947 -23.2947 -23.2640 -23.2640 -19.7932 -19.7932 -19.7928 -19.7928 -4.1772 -4.1772 -4.1048 -4.1048 -3.9752 -3.9752 -3.9374 -3.9374 -3.3677 -3.3677 -3.3606 -3.3606 -3.1418 -3.1418 -2.8180 -2.8180 -2.4814 -2.4814 -2.3328 -2.3328 -2.2784 -2.2784 -2.1503 -2.1503 4.7931 4.7931 4.9169 4.9169 4.9821 4.9821 5.0448 5.0448 5.0906 5.0906 5.2888 5.2888 5.4381 5.4381 5.5384 5.5384 5.5888 5.5888 5.6510 5.6510 5.9894 5.9894 6.1486 6.1486 6.3798 6.3798 6.7714 6.7714 6.9209 6.9209 7.0586 7.0586 7.1445 7.1445 7.1803 7.1803 7.4443 7.4443 7.7750 7.7750 8.8180 8.8180 8.8702 8.8702 8.9114 8.9114 9.0147 9.0147 9.1091 9.1091 9.1788 9.1788 9.2559 9.2559 9.3024 9.3024 9.3910 9.3910 9.4966 9.4966 9.7187 9.7187 11.4310 11.4310 11.5433 11.5433 11.5779 11.5779 11.7631 11.7631 12.0281 12.0281 12.0553 12.0553 12.2061 12.2061 12.8259 12.8259 13.0921 13.0921 13.1894 13.1894 13.3424 13.3424 13.6419 13.6419 13.6654 13.6654 13.8383 13.8384 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 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 0.0000 0.0000 k = 0.0000 0.3849 0.7928 ( 11813 PWs) bands (ev): -50.4705 -50.4705 -50.3838 -50.3838 -50.3244 -50.3244 -50.3244 -50.3244 -50.2813 -50.2813 -50.2812 -50.2812 -26.4211 -26.4211 -26.3886 -26.3886 -26.3578 -26.3578 -26.3317 -26.3317 -26.2473 -26.2473 -26.0595 -26.0595 -24.2369 -24.2369 -24.1855 -24.1855 -24.0329 -24.0329 -23.9135 -23.9135 -23.8959 -23.8959 -23.7944 -23.7944 -23.6678 -23.6678 -23.4983 -23.4983 -23.4653 -23.4653 -23.3834 -23.3834 -23.3640 -23.3640 -23.3028 -23.3028 -19.7913 -19.7913 -19.7912 -19.7912 -4.0977 -4.0977 -4.0758 -4.0758 -3.9492 -3.9492 -3.9346 -3.9346 -3.4009 -3.4009 -3.3982 -3.3982 -2.9570 -2.9570 -2.8405 -2.8405 -2.3637 -2.3637 -2.3063 -2.3063 -2.1849 -2.1849 -2.1350 -2.1350 4.4619 4.4619 4.5423 4.5423 4.6798 4.6798 4.7449 4.7449 5.0156 5.0156 5.4349 5.4349 5.5759 5.5759 5.6093 5.6093 5.7111 5.7111 5.8066 5.8066 6.1783 6.1783 6.3117 6.3117 6.4753 6.4753 6.8838 6.8838 6.9357 6.9357 7.2450 7.2450 7.3032 7.3032 7.3905 7.3905 7.4551 7.4551 7.9345 7.9345 8.3898 8.3898 8.5520 8.5520 8.5702 8.5702 8.6121 8.6121 8.6650 8.6650 8.7517 8.7517 8.8593 8.8593 8.9028 8.9028 8.9981 8.9981 9.0564 9.0564 10.2008 10.2008 11.7052 11.7052 11.7454 11.7454 11.8586 11.8586 11.8718 11.8718 11.9003 11.9003 12.0636 12.0636 12.7181 12.7181 12.8010 12.8010 12.8447 12.8447 12.9745 12.9745 13.0459 13.0459 13.1515 13.1515 13.2892 13.2892 13.4027 13.4027 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 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 11868 PWs) bands (ev): -50.5661 -50.5661 -50.3729 -50.3729 -50.3728 -50.3728 -50.2850 -50.2850 -50.2333 -50.2333 -50.2333 -50.2333 -26.4599 -26.4599 -26.4385 -26.4385 -26.4304 -26.4304 -26.2567 -26.2567 -26.2418 -26.2418 -25.8481 -25.8481 -24.3055 -24.3055 -24.0786 -24.0786 -24.0736 -24.0736 -23.9452 -23.9452 -23.9323 -23.9323 -23.8927 -23.8927 -23.7185 -23.7185 -23.7030 -23.7030 -23.3725 -23.3725 -23.3456 -23.3456 -23.3317 -23.3317 -23.1837 -23.1837 -19.7940 -19.7940 -19.7940 -19.7940 -4.3012 -4.3012 -4.0951 -4.0951 -3.9825 -3.9825 -3.9801 -3.9801 -3.3423 -3.3423 -3.3365 -3.3365 -2.8669 -2.8669 -2.8620 -2.8620 -2.7430 -2.7430 -2.4309 -2.4309 -2.2685 -2.2685 -2.2060 -2.2060 4.7407 4.7407 4.7445 4.7445 4.8835 4.8835 5.0065 5.0065 5.2939 5.2939 5.4353 5.4353 5.4608 5.4608 5.8151 5.8151 5.8255 5.8255 5.9799 5.9799 6.0017 6.0017 6.0231 6.0231 6.6470 6.6470 6.6863 6.6863 6.6871 6.6871 6.7885 6.7885 7.0891 7.0891 7.1219 7.1219 7.6304 7.6304 7.9606 7.9606 8.6099 8.6099 8.7445 8.7445 8.9434 8.9434 8.9904 8.9904 9.1556 9.1556 9.2081 9.2081 9.3826 9.3826 9.4674 9.4674 9.6411 9.6411 9.7556 9.7556 9.8512 9.8512 11.4700 11.4700 11.4942 11.4942 11.6554 11.6554 11.7126 11.7126 12.0177 12.0177 12.1294 12.1294 12.8767 12.8767 13.2500 13.2500 13.3484 13.3484 13.3646 13.3646 13.3681 13.3681 13.4325 13.4325 13.4417 13.4417 13.7597 13.7597 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 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 0.0000 0.0000 k = 0.3333 0.5774 0.3964 ( 11850 PWs) bands (ev): -50.5398 -50.5398 -50.3594 -50.3594 -50.3594 -50.3594 -50.3126 -50.3126 -50.2465 -50.2465 -50.2465 -50.2465 -26.4402 -26.4402 -26.4233 -26.4233 -26.3991 -26.3991 -26.2783 -26.2783 -26.2781 -26.2781 -25.9067 -25.9067 -24.2842 -24.2842 -24.0815 -24.0815 -24.0802 -24.0802 -24.0147 -24.0147 -23.8580 -23.8580 -23.8295 -23.8295 -23.7270 -23.7270 -23.6450 -23.6450 -23.3966 -23.3966 -23.3529 -23.3529 -23.2947 -23.2947 -23.2640 -23.2640 -19.7930 -19.7930 -19.7930 -19.7930 -4.2406 -4.2406 -4.0771 -4.0771 -3.9891 -3.9891 -3.9565 -3.9565 -3.3646 -3.3646 -3.3591 -3.3591 -2.8141 -2.8141 -2.8117 -2.8117 -2.6719 -2.6719 -2.4338 -2.4338 -2.2382 -2.2382 -2.1796 -2.1796 4.8725 4.8725 4.8794 4.8794 5.0265 5.0265 5.0324 5.0324 5.0373 5.0373 5.2274 5.2274 5.4884 5.4884 5.5189 5.5189 5.5357 5.5357 5.7842 5.7842 6.1034 6.1034 6.1257 6.1257 6.1301 6.1301 6.8667 6.8667 6.8769 6.8769 6.9992 6.9992 7.2119 7.2119 7.2288 7.2288 7.4532 7.4532 7.7813 7.7813 8.8394 8.8394 8.8890 8.8890 8.8944 8.8944 9.0499 9.0499 9.1035 9.1035 9.1705 9.1705 9.2935 9.2935 9.3080 9.3080 9.3960 9.3960 9.4901 9.4901 9.6069 9.6069 11.4313 11.4313 11.4746 11.4746 11.6878 11.6878 11.7514 11.7514 12.0561 12.0561 12.0955 12.0955 12.1387 12.1387 12.8035 12.8035 13.0945 13.0945 13.1050 13.1050 13.1864 13.1864 13.7488 13.7488 13.7803 13.7803 13.8060 13.8060 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 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 0.0000 0.0000 k = 0.3333 0.5774 0.7928 ( 11805 PWs) bands (ev): -50.4705 -50.4705 -50.3837 -50.3837 -50.3244 -50.3244 -50.3244 -50.3244 -50.2813 -50.2812 -50.2812 -50.2812 -26.4211 -26.4211 -26.3886 -26.3886 -26.3578 -26.3578 -26.3316 -26.3316 -26.2472 -26.2472 -26.0595 -26.0595 -24.2369 -24.2369 -24.1854 -24.1854 -24.0329 -24.0329 -23.9135 -23.9135 -23.8959 -23.8959 -23.7943 -23.7943 -23.6678 -23.6678 -23.4983 -23.4983 -23.4653 -23.4653 -23.3834 -23.3834 -23.3640 -23.3640 -23.3028 -23.3028 -19.7913 -19.7913 -19.7913 -19.7913 -4.1421 -4.1421 -4.0496 -4.0496 -4.0064 -4.0064 -3.9212 -3.9212 -3.3999 -3.3999 -3.3946 -3.3946 -2.7238 -2.7238 -2.7230 -2.7230 -2.5385 -2.5385 -2.4403 -2.4403 -2.1831 -2.1831 -2.1307 -2.1307 4.5081 4.5081 4.5183 4.5183 4.7195 4.7195 4.7318 4.7318 4.9693 4.9693 5.4647 5.4647 5.5708 5.5708 5.6349 5.6349 5.6481 5.6481 5.8611 5.8611 6.1469 6.1469 6.1691 6.1691 6.5083 6.5083 6.8829 6.8829 7.0375 7.0375 7.1905 7.1905 7.2085 7.2085 7.5352 7.5352 7.5549 7.5549 7.9365 7.9365 8.4095 8.4095 8.5221 8.5221 8.5502 8.5502 8.6105 8.6105 8.6123 8.6123 8.6593 8.6593 8.8434 8.8434 8.9230 8.9230 9.0661 9.0661 9.0811 9.0811 10.2092 10.2092 11.7084 11.7084 11.7445 11.7445 11.8567 11.8567 11.8770 11.8770 11.9009 11.9009 12.1420 12.1420 12.7625 12.7625 12.7743 12.7743 12.7907 12.7907 13.0053 13.0053 13.1098 13.1098 13.1218 13.1218 13.2018 13.2018 13.4106 13.4106 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 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 0.0000 0.0000 the Fermi energy is 10.8441 ev ! total energy = -1081.20746361 Ry Harris-Foulkes estimate = -1081.20746361 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -891.74267433 Ry hartree contribution = 496.05613362 Ry xc contribution = -171.32068813 Ry ewald contribution = -514.20023477 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KxMoSx3.save init_run : 8.28s CPU 5.08s WALL ( 1 calls) electrons : 193.63s CPU 139.35s WALL ( 1 calls) Called by init_run: wfcinit : 6.21s CPU 3.88s WALL ( 1 calls) potinit : 0.40s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 146.86s CPU 114.64s WALL ( 11 calls) sum_band : 37.67s CPU 19.86s WALL ( 11 calls) v_of_rho : 0.44s CPU 0.22s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.41s CPU 0.21s WALL ( 12 calls) newd : 8.75s CPU 4.62s WALL ( 12 calls) mix_rho : 0.28s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.16s WALL ( 207 calls) cegterg : 141.75s CPU 112.01s WALL ( 99 calls) Called by sum_band: sum_band:bec : 5.64s CPU 2.87s WALL ( 99 calls) addusdens : 2.23s CPU 1.34s WALL ( 11 calls) Called by *egterg: h_psi : 96.86s CPU 67.62s WALL ( 508 calls) s_psi : 8.58s CPU 7.20s WALL ( 508 calls) g_psi : 0.06s CPU 0.06s WALL ( 400 calls) cdiaghg : 30.94s CPU 30.63s WALL ( 499 calls) cegterg:over : 4.07s CPU 4.08s WALL ( 400 calls) cegterg:upda : 2.84s CPU 2.66s WALL ( 400 calls) cegterg:last : 0.98s CPU 0.97s WALL ( 99 calls) cdiaghg:chol : 1.33s CPU 1.36s WALL ( 499 calls) cdiaghg:inve : 1.06s CPU 1.08s WALL ( 499 calls) cdiaghg:para : 2.52s CPU 2.47s WALL ( 998 calls) Called by h_psi: h_psi:vloc : 80.71s CPU 55.24s WALL ( 508 calls) h_psi:vnl : 16.04s CPU 12.30s WALL ( 508 calls) add_vuspsi : 8.68s CPU 6.73s WALL ( 508 calls) General routines calbec : 12.05s CPU 7.97s WALL ( 607 calls) fft : 1.08s CPU 0.58s WALL ( 356 calls) ffts : 0.24s CPU 0.13s WALL ( 92 calls) fftw : 101.07s CPU 65.39s WALL ( 218332 calls) interpolate : 0.44s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 63.64s CPU 44.16s WALL ( 218780 calls) PWSCF : 3m29.59s CPU 2m41.40s WALL This run was terminated on: 6:41:14 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=