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 79 52 14 2469 1296 190 Max 80 53 15 2474 1306 193 Sum 5731 3745 1039 177941 93517 13729 bravais-lattice index = 14 lattice parameter (alat) = 16.4790 a.u. unit-cell volume = 1958.8093 (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)= 16.478978 celldm(2)= 1.000000 celldm(3)= 0.505441 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 0.505441 ) 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 1.978469 ) 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 ) ( -0.2527207 ) 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 ) ( -0.2527207 ) 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 ) ( -0.2527207 ) 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 ) ( 0.2527207 ) 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 ) ( 0.2527207 ) 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 ) ( 0.2527207 ) 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 0.3956938), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7913876), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3956938), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7913876), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3956938), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7913876), 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: 177941 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 93517 G-vectors FFT dimensions: ( 75, 75, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 338, 166) NL pseudopotentials 1.23 Mb ( 169, 476) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2471) G-vector shells 0.01 Mb ( 1188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.42 Mb ( 338, 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 11.5 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 20.7 secs total energy = -1079.58558784 Ry Harris-Foulkes estimate = -1081.91231748 Ry estimated scf accuracy < 2.82222604 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 6.1 total cpu time spent up to now is 37.3 secs total energy = -1073.44680722 Ry Harris-Foulkes estimate = -1086.17779356 Ry estimated scf accuracy < 58.34054659 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 5.0 total cpu time spent up to now is 52.1 secs total energy = -1081.35323448 Ry Harris-Foulkes estimate = -1081.49144969 Ry estimated scf accuracy < 0.68404338 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-04, avg # of iterations = 1.7 total cpu time spent up to now is 59.9 secs total energy = -1081.37335666 Ry Harris-Foulkes estimate = -1081.39849004 Ry estimated scf accuracy < 0.15900492 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 3.6 total cpu time spent up to now is 68.7 secs total energy = -1081.36481505 Ry Harris-Foulkes estimate = -1081.37999985 Ry estimated scf accuracy < 0.05724275 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 6.6 total cpu time spent up to now is 80.9 secs total energy = -1081.37352916 Ry Harris-Foulkes estimate = -1081.37351547 Ry estimated scf accuracy < 0.00033097 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 4.7 total cpu time spent up to now is 93.7 secs total energy = -1081.37366886 Ry Harris-Foulkes estimate = -1081.37374646 Ry estimated scf accuracy < 0.00014987 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.1 total cpu time spent up to now is 102.9 secs total energy = -1081.37369865 Ry Harris-Foulkes estimate = -1081.37370199 Ry estimated scf accuracy < 0.00000866 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 2.2 total cpu time spent up to now is 112.9 secs total energy = -1081.37370086 Ry Harris-Foulkes estimate = -1081.37370177 Ry estimated scf accuracy < 0.00000210 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 2.2 total cpu time spent up to now is 121.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11725 PWs) bands (ev): -50.3751 -50.3751 -50.1743 -50.1743 -50.1743 -50.1743 -50.0839 -50.0839 -50.0294 -50.0294 -50.0294 -50.0294 -26.2779 -26.2779 -26.2530 -26.2530 -26.2443 -26.2443 -26.0684 -26.0684 -26.0531 -26.0531 -25.6464 -25.6464 -24.1316 -24.1316 -23.8968 -23.8968 -23.8923 -23.8923 -23.7580 -23.7580 -23.7482 -23.7482 -23.7076 -23.7076 -23.5254 -23.5254 -23.5109 -23.5109 -23.1730 -23.1730 -23.1445 -23.1445 -23.1286 -23.1286 -22.9767 -22.9767 -19.9714 -19.9714 -19.9707 -19.9707 -3.7290 -3.7290 -3.6978 -3.6978 -3.5238 -3.5238 -3.4884 -3.4884 -3.4764 -3.4764 -3.4094 -3.4094 -3.3988 -3.3988 -2.7289 -2.7289 -2.6918 -2.6918 -2.6522 -2.6522 -2.4120 -2.4120 -2.4013 -2.4013 4.7369 4.7369 4.8500 4.8500 4.8505 4.8505 5.0893 5.0893 5.2881 5.2881 5.8566 5.8566 5.8821 5.8821 6.0078 6.0078 6.0388 6.0388 6.0603 6.0603 6.0673 6.0673 6.0749 6.0749 6.7392 6.7392 6.7525 6.7525 6.8141 6.8141 7.0734 7.0734 7.2569 7.2569 7.2966 7.2966 7.7761 7.7761 8.0755 8.0755 8.6203 8.6203 8.7861 8.7861 9.0480 9.0480 9.0930 9.0930 9.5549 9.5549 9.6387 9.6387 9.6408 9.6408 9.6884 9.6884 9.6885 9.6885 9.8018 9.8018 10.0179 10.0179 11.6028 11.6028 11.6353 11.6353 11.9841 11.9841 12.0476 12.0476 12.1875 12.1875 12.2829 12.2829 13.0960 13.0960 13.1677 13.1677 13.4655 13.4655 13.7335 13.7335 13.7619 13.7619 13.9196 13.9196 13.9640 13.9640 14.0026 14.0026 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 0.3957 ( 11665 PWs) bands (ev): -50.3476 -50.3476 -50.1604 -50.1604 -50.1604 -50.1604 -50.1121 -50.1121 -50.0431 -50.0431 -50.0431 -50.0431 -26.2556 -26.2556 -26.2378 -26.2378 -26.2147 -26.2147 -26.0909 -26.0909 -26.0902 -26.0902 -25.7070 -25.7070 -24.1099 -24.1099 -23.8997 -23.8997 -23.8968 -23.8968 -23.8307 -23.8307 -23.6700 -23.6700 -23.6422 -23.6422 -23.5354 -23.5354 -23.4509 -23.4509 -23.1964 -23.1964 -23.1515 -23.1515 -23.0915 -23.0915 -23.0597 -23.0597 -19.9701 -19.9701 -19.9696 -19.9696 -3.7210 -3.7210 -3.7058 -3.7058 -3.5024 -3.5024 -3.4962 -3.4962 -3.4534 -3.4534 -3.4500 -3.4500 -3.2360 -3.2360 -2.7276 -2.7276 -2.6299 -2.6299 -2.5989 -2.5989 -2.4135 -2.4135 -2.4053 -2.4053 4.9968 4.9968 5.0251 5.0251 5.0262 5.0262 5.0551 5.0551 5.0665 5.0665 5.4361 5.4361 5.5450 5.5450 5.7261 5.7261 5.7720 5.7720 5.7845 5.7845 6.1527 6.1527 6.5923 6.5923 6.6188 6.6188 6.8889 6.8889 6.9249 6.9249 7.1217 7.1217 7.3225 7.3225 7.3548 7.3548 7.5459 7.5459 7.9181 7.9181 8.9614 8.9614 9.0132 9.0132 9.0380 9.0380 9.1134 9.1134 9.2981 9.2981 9.3716 9.3716 9.5111 9.5111 9.5360 9.5360 9.5576 9.5576 9.6727 9.6727 10.0191 10.0191 11.5763 11.5763 11.5908 11.5908 11.8678 11.8678 11.9798 11.9798 12.2647 12.2647 12.2917 12.2917 12.4805 12.4805 13.0134 13.0134 13.2451 13.2451 13.5267 13.5267 13.5399 13.5399 13.7004 13.7005 13.8700 13.8700 13.9630 13.9632 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 0.7914 ( 11718 PWs) bands (ev): -50.2759 -50.2759 -50.1861 -50.1861 -50.1243 -50.1243 -50.1243 -50.1243 -50.0795 -50.0795 -50.0795 -50.0795 -26.2377 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11.9269 11.9269 12.0155 12.0155 12.0283 12.0283 12.0888 12.0888 12.0987 12.0987 12.7484 12.7484 12.9806 12.9806 13.0413 13.0413 13.0624 13.0624 13.2087 13.2087 13.3970 13.3970 13.4091 13.4091 13.6301 13.6302 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 ( 11716 PWs) bands (ev): -50.3750 -50.3750 -50.1743 -50.1743 -50.1742 -50.1742 -50.0837 -50.0837 -50.0296 -50.0296 -50.0295 -50.0295 -26.2778 -26.2778 -26.2530 -26.2530 -26.2443 -26.2443 -26.0684 -26.0684 -26.0531 -26.0531 -25.6464 -25.6464 -24.1315 -24.1315 -23.8968 -23.8968 -23.8923 -23.8923 -23.7579 -23.7579 -23.7482 -23.7482 -23.7076 -23.7076 -23.5254 -23.5254 -23.5109 -23.5109 -23.1730 -23.1730 -23.1445 -23.1445 -23.1285 -23.1285 -22.9767 -22.9767 -19.9712 -19.9712 -19.9708 -19.9708 -3.7904 -3.7904 -3.7388 -3.7388 -3.5568 -3.5568 -3.5271 -3.5271 -3.4088 -3.4088 -3.3958 -3.3958 -3.1785 -3.1785 -2.7842 -2.7842 -2.7384 -2.7384 -2.6410 -2.6410 -2.4673 -2.4673 -2.3937 -2.3937 4.7206 4.7206 4.9432 4.9432 5.0524 5.0524 5.1141 5.1141 5.2613 5.2613 5.6187 5.6187 5.7399 5.7399 5.9656 5.9656 6.0146 6.0146 6.0509 6.0509 6.0942 6.0942 6.1430 6.1430 6.7393 6.7393 6.8064 6.8064 6.9654 6.9654 6.9948 6.9948 7.1903 7.1903 7.2350 7.2350 7.7725 7.7725 8.1202 8.1202 8.7282 8.7282 8.8555 8.8555 9.0827 9.0827 9.1497 9.1497 9.3271 9.3271 9.5441 9.5441 9.5569 9.5569 9.6396 9.6396 9.7376 9.7376 9.9192 9.9192 10.0409 10.0409 11.6269 11.6269 11.7064 11.7064 11.9395 11.9395 12.0036 12.0036 12.0888 12.0888 12.2371 12.2371 13.1171 13.1171 13.2173 13.2173 13.5415 13.5415 13.6293 13.6293 13.6833 13.6833 13.7719 13.7719 13.9705 13.9705 14.2638 14.2638 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 0.3957 ( 11707 PWs) bands (ev): -50.3477 -50.3477 -50.1605 -50.1605 -50.1604 -50.1604 -50.1123 -50.1123 -50.0434 -50.0434 -50.0433 -50.0433 -26.2557 -26.2557 -26.2378 -26.2378 -26.2148 -26.2148 -26.0909 -26.0909 -26.0902 -26.0902 -25.7070 -25.7070 -24.1100 -24.1100 -23.8997 -23.8997 -23.8969 -23.8969 -23.8307 -23.8307 -23.6701 -23.6701 -23.6423 -23.6423 -23.5354 -23.5354 -23.4510 -23.4510 -23.1964 -23.1964 -23.1515 -23.1515 -23.0915 -23.0915 -23.0597 -23.0597 -19.9700 -19.9700 -19.9697 -19.9697 -3.7493 -3.7493 -3.7241 -3.7241 -3.5481 -3.5481 -3.4937 -3.4937 -3.4465 -3.4465 -3.4141 -3.4141 -3.0910 -3.0910 -2.7573 -2.7573 -2.6935 -2.6935 -2.5897 -2.5897 -2.4508 -2.4508 -2.3898 -2.3898 4.9097 4.9097 5.0512 5.0512 5.1046 5.1046 5.1383 5.1383 5.2449 5.2449 5.4149 5.4149 5.5647 5.5647 5.6801 5.6801 5.7203 5.7203 5.7748 5.7748 6.0952 6.0952 6.2644 6.2644 6.5514 6.5514 6.9579 6.9579 7.0992 7.0992 7.2101 7.2101 7.2694 7.2694 7.3026 7.3026 7.5682 7.5682 7.9478 7.9478 8.9753 8.9753 9.0453 9.0453 9.0717 9.0717 9.1881 9.1881 9.2690 9.2690 9.3395 9.3395 9.4441 9.4441 9.4915 9.4915 9.5698 9.5698 9.6724 9.6724 9.9133 9.9133 11.6039 11.6039 11.7153 11.7153 11.7995 11.7995 11.9815 11.9815 12.2008 12.2008 12.2573 12.2573 12.4178 12.4178 13.0270 13.0270 13.1382 13.1382 13.3798 13.3798 13.5079 13.5079 13.9084 13.9084 13.9525 13.9525 14.0742 14.0742 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 0.7914 ( 11697 PWs) bands (ev): -50.2759 -50.2759 -50.1860 -50.1860 -50.1243 -50.1243 -50.1242 -50.1242 -50.0795 -50.0795 -50.0794 -50.0794 -26.2377 -26.2377 -26.2029 -26.2029 -26.1730 -26.1730 -26.1450 -26.1450 -26.0585 -26.0585 -25.8650 -25.8650 -24.0602 -24.0602 -24.0063 -24.0063 -23.8488 -23.8488 -23.7271 -23.7271 -23.7073 -23.7073 -23.6036 -23.6036 -23.4751 -23.4751 -23.3011 -23.3011 -23.2666 -23.2666 -23.1830 -23.1830 -23.1628 -23.1628 -23.1000 -23.1000 -19.9681 -19.9681 -19.9679 -19.9679 -3.7263 -3.7263 -3.7206 -3.7206 -3.5117 -3.5117 -3.4855 -3.4855 -3.4405 -3.4405 -3.4211 -3.4211 -2.9206 -2.9206 -2.8071 -2.8071 -2.5252 -2.5252 -2.4753 -2.4753 -2.4455 -2.4455 -2.3945 -2.3945 4.5872 4.5872 4.6640 4.6640 4.7872 4.7872 4.8920 4.8920 5.1542 5.1542 5.5837 5.5837 5.7228 5.7228 5.7462 5.7462 5.8364 5.8364 5.9256 5.9256 6.3145 6.3145 6.4166 6.4166 6.6165 6.6165 7.0459 7.0459 7.0973 7.0973 7.3604 7.3604 7.4673 7.4673 7.5084 7.5084 7.6119 7.6119 8.0964 8.0964 8.5296 8.5296 8.7136 8.7136 8.7441 8.7441 8.7648 8.7648 8.8252 8.8252 8.9143 8.9143 9.0600 9.0600 9.0850 9.0850 9.1881 9.1881 9.2679 9.2679 10.3734 10.3734 11.8978 11.8978 11.9407 11.9407 12.0509 12.0509 12.0607 12.0607 12.0876 12.0876 12.2781 12.2781 12.8830 12.8830 13.0040 13.0040 13.0609 13.0609 13.1830 13.1830 13.2208 13.2208 13.3108 13.3108 13.4440 13.4440 13.6546 13.6547 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 ( 11676 PWs) bands (ev): -50.3749 -50.3749 -50.1742 -50.1742 -50.1742 -50.1742 -50.0835 -50.0835 -50.0294 -50.0294 -50.0294 -50.0294 -26.2778 -26.2778 -26.2530 -26.2530 -26.2443 -26.2443 -26.0683 -26.0683 -26.0530 -26.0530 -25.6464 -25.6464 -24.1314 -24.1314 -23.8968 -23.8968 -23.8923 -23.8923 -23.7579 -23.7579 -23.7482 -23.7482 -23.7076 -23.7076 -23.5253 -23.5253 -23.5108 -23.5108 -23.1730 -23.1730 -23.1444 -23.1444 -23.1285 -23.1285 -22.9767 -22.9767 -19.9710 -19.9710 -19.9710 -19.9710 -3.8391 -3.8391 -3.7255 -3.7255 -3.5490 -3.5490 -3.5287 -3.5287 -3.4097 -3.4097 -3.3875 -3.3875 -3.0806 -3.0806 -2.7548 -2.7548 -2.7527 -2.7527 -2.7379 -2.7379 -2.4461 -2.4461 -2.4144 -2.4144 4.8717 4.8717 4.8744 4.8744 4.9679 4.9679 5.1278 5.1278 5.4269 5.4269 5.5766 5.5766 5.6001 5.6001 5.9527 5.9527 5.9634 5.9634 6.0874 6.0874 6.1396 6.1396 6.1607 6.1607 6.8017 6.8017 6.8414 6.8414 6.8417 6.8417 6.9463 6.9463 7.1941 7.1941 7.2242 7.2242 7.7704 7.7704 8.1474 8.1474 8.7830 8.7830 8.8914 8.8914 9.1133 9.1133 9.1606 9.1606 9.2786 9.2786 9.3310 9.3310 9.5557 9.5557 9.6401 9.6401 9.8450 9.8450 9.9639 9.9639 10.0357 10.0357 11.6414 11.6414 11.6481 11.6481 11.9063 11.9063 11.9881 11.9881 12.1962 12.1962 12.3132 12.3132 13.1003 13.1003 13.4859 13.4859 13.5047 13.5047 13.5125 13.5125 13.6132 13.6132 13.6880 13.6880 13.7005 13.7005 14.0341 14.0342 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 0.3957 ( 11715 PWs) bands (ev): -50.3476 -50.3476 -50.1604 -50.1604 -50.1604 -50.1604 -50.1122 -50.1122 -50.0435 -50.0435 -50.0435 -50.0435 -26.2558 -26.2558 -26.2379 -26.2379 -26.2148 -26.2148 -26.0909 -26.0909 -26.0902 -26.0902 -25.7070 -25.7070 -24.1100 -24.1100 -23.8997 -23.8997 -23.8969 -23.8969 -23.8308 -23.8308 -23.6701 -23.6701 -23.6423 -23.6423 -23.5354 -23.5354 -23.4509 -23.4509 -23.1964 -23.1964 -23.1515 -23.1515 -23.0915 -23.0915 -23.0597 -23.0597 -19.9699 -19.9699 -19.9699 -19.9699 -3.7782 -3.7782 -3.7175 -3.7175 -3.5545 -3.5545 -3.4890 -3.4890 -3.4416 -3.4416 -3.4056 -3.4056 -3.0278 -3.0278 -2.7652 -2.7652 -2.6701 -2.6701 -2.6689 -2.6689 -2.4287 -2.4287 -2.4047 -2.4047 5.0257 5.0257 5.0314 5.0314 5.1223 5.1223 5.1588 5.1588 5.1663 5.1663 5.3747 5.3747 5.6239 5.6239 5.6468 5.6468 5.6647 5.6647 5.8965 5.8965 6.2266 6.2266 6.2356 6.2356 6.2510 6.2510 7.0528 7.0528 7.0655 7.0655 7.1724 7.1724 7.2966 7.2966 7.3107 7.3107 7.5793 7.5793 7.9619 7.9619 9.0011 9.0011 9.0440 9.0440 9.0540 9.0540 9.2146 9.2146 9.2441 9.2441 9.3077 9.3077 9.4743 9.4743 9.4874 9.4874 9.5891 9.5891 9.6864 9.6864 9.8145 9.8145 11.6290 11.6290 11.6641 11.6641 11.9217 11.9217 12.0026 12.0026 12.2145 12.2145 12.2515 12.2515 12.3566 12.3566 13.0158 13.0158 13.2506 13.2506 13.2699 13.2699 13.3882 13.3882 13.9823 13.9823 14.0463 14.0463 14.0646 14.0646 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 0.7914 ( 11646 PWs) bands (ev): -50.2757 -50.2757 -50.1859 -50.1859 -50.1241 -50.1241 -50.1241 -50.1241 -50.0793 -50.0793 -50.0793 -50.0793 -26.2376 -26.2376 -26.2028 -26.2028 -26.1729 -26.1729 -26.1449 -26.1449 -26.0585 -26.0585 -25.8649 -25.8649 -24.0601 -24.0601 -24.0063 -24.0063 -23.8488 -23.8488 -23.7271 -23.7271 -23.7072 -23.7072 -23.6035 -23.6035 -23.4751 -23.4751 -23.3010 -23.3010 -23.2666 -23.2666 -23.1830 -23.1830 -23.1628 -23.1628 -23.0999 -23.0999 -19.9680 -19.9680 -19.9680 -19.9680 -3.7258 -3.7258 -3.7195 -3.7195 -3.5211 -3.5211 -3.4710 -3.4710 -3.4515 -3.4515 -3.4142 -3.4142 -2.9082 -2.9082 -2.8193 -2.8193 -2.5214 -2.5214 -2.5193 -2.5193 -2.4066 -2.4066 -2.3977 -2.3977 4.6388 4.6388 4.6495 4.6495 4.8474 4.8474 4.8605 4.8605 5.1225 5.1225 5.5869 5.5869 5.6768 5.6768 5.8025 5.8025 5.8137 5.8137 5.9965 5.9965 6.2941 6.2941 6.3137 6.3137 6.6159 6.6159 7.0591 7.0591 7.1304 7.1304 7.3795 7.3795 7.3882 7.3882 7.5649 7.5649 7.5992 7.5992 8.1018 8.1018 8.5541 8.5541 8.6568 8.6568 8.6919 8.6919 8.7611 8.7611 8.8055 8.8055 8.8206 8.8206 9.0298 9.0298 9.1129 9.1129 9.2794 9.2794 9.2916 9.2916 10.3839 10.3839 11.9271 11.9271 11.9635 11.9635 12.0478 12.0478 12.0663 12.0663 12.0907 12.0907 12.3650 12.3650 12.9208 12.9208 12.9221 12.9221 13.0090 13.0090 13.2020 13.2020 13.3593 13.3593 13.3679 13.3679 13.4958 13.4959 13.6609 13.6610 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 11.2585 ev ! total energy = -1081.37370124 Ry Harris-Foulkes estimate = -1081.37370123 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -875.81618866 Ry hartree contribution = 488.69253562 Ry xc contribution = -171.15449863 Ry ewald contribution = -523.09554957 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KxMoSx3.save init_run : 7.82s CPU 4.59s WALL ( 1 calls) electrons : 155.51s CPU 110.43s WALL ( 1 calls) Called by init_run: wfcinit : 5.86s CPU 3.47s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 119.20s CPU 91.00s WALL ( 10 calls) sum_band : 28.52s CPU 15.26s WALL ( 10 calls) v_of_rho : 0.30s CPU 0.17s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.29s CPU 0.16s WALL ( 11 calls) newd : 7.78s CPU 4.14s WALL ( 11 calls) mix_rho : 0.26s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.15s WALL ( 189 calls) cegterg : 114.68s CPU 88.65s WALL ( 90 calls) Called by sum_band: sum_band:bec : 5.13s CPU 2.60s WALL ( 90 calls) addusdens : 2.00s CPU 1.20s WALL ( 10 calls) Called by *egterg: h_psi : 79.74s CPU 54.82s WALL ( 425 calls) s_psi : 8.36s CPU 6.59s WALL ( 425 calls) g_psi : 0.05s CPU 0.06s WALL ( 326 calls) cdiaghg : 22.19s CPU 21.68s WALL ( 416 calls) cegterg:over : 3.48s CPU 3.48s WALL ( 326 calls) cegterg:upda : 2.54s CPU 2.32s WALL ( 326 calls) cegterg:last : 0.84s CPU 0.83s WALL ( 90 calls) cdiaghg:chol : 1.15s CPU 1.11s WALL ( 416 calls) cdiaghg:inve : 0.81s CPU 0.84s WALL ( 416 calls) cdiaghg:para : 1.79s CPU 1.79s WALL ( 832 calls) Called by h_psi: h_psi:vloc : 64.09s CPU 43.41s WALL ( 425 calls) h_psi:vnl : 15.52s CPU 11.32s WALL ( 425 calls) add_vuspsi : 8.58s CPU 6.29s WALL ( 425 calls) General routines calbec : 10.93s CPU 7.07s WALL ( 515 calls) fft : 0.76s CPU 0.43s WALL ( 325 calls) ffts : 0.14s CPU 0.07s WALL ( 84 calls) fftw : 77.07s CPU 50.00s WALL ( 199312 calls) interpolate : 0.24s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 44.40s CPU 30.55s WALL ( 199721 calls) PWSCF : 2m49.54s CPU 2m 6.44s WALL This run was terminated on: 6:40:40 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=