Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:38:34 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 96 62 17 3122 1638 239 Max 97 63 18 3127 1651 242 Sum 6961 4519 1261 224965 118377 17289 bravais-lattice index = 14 lattice parameter (alat) = 18.1414 a.u. unit-cell volume = 2477.5786 (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)= 18.141369 celldm(2)= 1.000000 celldm(3)= 0.479167 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 0.479167 ) 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 2.086957 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Mo 14.00 95.94000 Mo( 1.00) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 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 ) ( -0.2395833 ) 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 ) ( -0.2395833 ) 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 ) ( -0.2395833 ) 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 ) ( 0.2395833 ) 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 ) ( 0.2395833 ) 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 ) ( 0.2395833 ) 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 0.4173913), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8347826), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4173913), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8347826), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4173913), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8347826), 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: 224965 G-vectors FFT dimensions: ( 108, 108, 50) Smooth grid: 118377 G-vectors FFT dimensions: ( 81, 81, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 412, 166) NL pseudopotentials 1.50 Mb ( 206, 476) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 3124) G-vector shells 0.01 Mb ( 1493) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.17 Mb ( 412, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.41 Mb ( 476, 2, 166) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 137.95564, renormalised to 138.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 22.2 secs total energy = -1121.33577948 Ry Harris-Foulkes estimate = -1127.04948649 Ry estimated scf accuracy < 6.61616344 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 6.3 total cpu time spent up to now is 40.9 secs total energy = -1106.83304771 Ry Harris-Foulkes estimate = -1150.93164684 Ry estimated scf accuracy < 256.52870334 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 5.4 total cpu time spent up to now is 58.1 secs total energy = -1126.27379567 Ry Harris-Foulkes estimate = -1126.69289949 Ry estimated scf accuracy < 1.00396976 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 2.6 total cpu time spent up to now is 68.2 secs total energy = -1126.33676341 Ry Harris-Foulkes estimate = -1126.38933188 Ry estimated scf accuracy < 0.17032697 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.2 total cpu time spent up to now is 77.7 secs total energy = -1126.33084175 Ry Harris-Foulkes estimate = -1126.34661149 Ry estimated scf accuracy < 0.05183215 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 5.9 total cpu time spent up to now is 90.2 secs total energy = -1126.33516940 Ry Harris-Foulkes estimate = -1126.33739163 Ry estimated scf accuracy < 0.00505790 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 6.8 total cpu time spent up to now is 105.1 secs total energy = -1126.33629815 Ry Harris-Foulkes estimate = -1126.33632926 Ry estimated scf accuracy < 0.00008938 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-08, avg # of iterations = 3.6 total cpu time spent up to now is 116.6 secs total energy = -1126.33632938 Ry Harris-Foulkes estimate = -1126.33633366 Ry estimated scf accuracy < 0.00001623 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.6 total cpu time spent up to now is 127.0 secs total energy = -1126.33633231 Ry Harris-Foulkes estimate = -1126.33633339 Ry estimated scf accuracy < 0.00000240 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 2.6 total cpu time spent up to now is 137.3 secs total energy = -1126.33633280 Ry Harris-Foulkes estimate = -1126.33633277 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 5.8 total cpu time spent up to now is 153.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14845 PWs) bands (ev): -51.2719 -51.2719 -51.1135 -51.1135 -51.1135 -51.1135 -51.0769 -51.0769 -51.0166 -51.0166 -51.0166 -51.0166 -27.1165 -27.1165 -27.1160 -27.1160 -27.0873 -27.0873 -26.9887 -26.9887 -26.9601 -26.9601 -26.6351 -26.6351 -24.8862 -24.8862 -24.7563 -24.7563 -24.7032 -24.7032 -24.6697 -24.6697 -24.6300 -24.6300 -24.5519 -24.5519 -24.4688 -24.4688 -24.4039 -24.4039 -24.1414 -24.1414 -24.1220 -24.1220 -24.1196 -24.1196 -24.0069 -24.0069 -21.1318 -21.1318 -21.1315 -21.1315 -5.2433 -5.2433 -5.2237 -5.2237 -5.0731 -5.0731 -5.0490 -5.0490 -4.6131 -4.6131 -4.6099 -4.6099 -2.4368 -2.4368 -1.4910 -1.4910 -1.4625 -1.4625 -1.3133 -1.3133 -1.2197 -1.2197 -1.2188 -1.2188 4.1165 4.1165 5.0124 5.0124 5.0151 5.0151 5.0151 5.0151 5.1991 5.1991 5.6608 5.6608 5.7664 5.7664 5.8914 5.8914 6.0509 6.0509 6.1398 6.1398 6.2982 6.2982 6.3152 6.3152 6.3935 6.3935 6.4121 6.4121 6.4405 6.4405 7.4019 7.4019 7.4696 7.4696 7.5627 7.5627 7.6725 7.6725 7.7593 7.7593 7.7761 7.7761 8.3716 8.3716 8.4304 8.4304 8.7099 8.7099 8.7728 8.7728 8.8323 8.8323 8.8445 8.8445 8.8534 8.8534 8.9100 8.9100 8.9835 8.9835 8.9911 8.9911 10.1782 10.1782 10.2361 10.2361 10.9171 10.9171 10.9351 10.9351 11.0100 11.0100 11.0456 11.0456 11.4335 11.4335 11.8119 11.8119 12.0336 12.0336 12.1531 12.1531 12.1723 12.1723 12.2062 12.2062 12.2313 12.2313 12.2614 12.2616 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 0.4174 ( 14791 PWs) bands (ev): -51.2534 -51.2534 -51.1041 -51.1041 -51.1041 -51.1041 -51.0956 -51.0956 -51.0258 -51.0258 -51.0258 -51.0258 -27.1114 -27.1114 -27.1086 -27.1086 -27.0420 -27.0420 -27.0033 -27.0033 -26.9845 -26.9845 -26.6771 -26.6771 -24.8705 -24.8705 -24.7622 -24.7622 -24.7542 -24.7542 -24.6636 -24.6636 -24.5874 -24.5874 -24.5095 -24.5095 -24.4259 -24.4259 -24.4025 -24.4025 -24.1619 -24.1619 -24.1361 -24.1361 -24.0912 -24.0912 -24.0694 -24.0694 -21.1312 -21.1312 -21.1309 -21.1309 -5.2379 -5.2379 -5.2219 -5.2219 -5.0662 -5.0662 -5.0466 -5.0466 -4.6279 -4.6279 -4.6257 -4.6257 -2.2795 -2.2795 -1.4053 -1.4053 -1.3840 -1.3840 -1.3797 -1.3797 -1.1923 -1.1923 -1.1899 -1.1899 4.4030 4.4030 5.0099 5.0099 5.0542 5.0542 5.1628 5.1628 5.2265 5.2265 5.2347 5.2347 5.5611 5.5611 5.5664 5.5664 5.9455 5.9455 6.0733 6.0733 6.0902 6.0902 6.3333 6.3333 6.5082 6.5082 6.5463 6.5463 6.5870 6.5870 6.6674 6.6674 7.4355 7.4355 7.5895 7.5895 7.6266 7.6266 7.7941 7.7941 8.0553 8.0553 8.0820 8.0820 8.2633 8.2633 8.4279 8.4279 8.4780 8.4780 8.5175 8.5175 8.7060 8.7060 8.8046 8.8046 8.8620 8.8620 9.0210 9.0210 9.1475 9.1475 10.5091 10.5091 10.5387 10.5387 10.6121 10.6121 10.6963 10.6963 11.1239 11.1239 11.1697 11.1697 11.2386 11.2386 11.6610 11.6610 11.7696 11.7696 11.9109 11.9109 12.0140 12.0140 12.1441 12.1441 12.2896 12.2897 12.2981 12.2981 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 0.8348 ( 14792 PWs) bands (ev): -51.2051 -51.2051 -51.1448 -51.1448 -51.0799 -51.0799 -51.0799 -51.0799 -51.0500 -51.0500 -51.0500 -51.0500 -27.0882 -27.0882 -27.0813 -27.0813 -27.0403 -27.0403 -27.0393 -27.0393 -26.9272 -26.9272 -26.7881 -26.7881 -24.8590 -24.8590 -24.8310 -24.8310 -24.7064 -24.7064 -24.6169 -24.6169 -24.5765 -24.5765 -24.4894 -24.4894 -24.3950 -24.3950 -24.2757 -24.2757 -24.2365 -24.2365 -24.1714 -24.1714 -24.1394 -24.1394 -24.0973 -24.0973 -21.1301 -21.1301 -21.1300 -21.1300 -5.2273 -5.2273 -5.2211 -5.2211 -5.0526 -5.0526 -5.0450 -5.0450 -4.6515 -4.6515 -4.6508 -4.6508 -1.9214 -1.9214 -1.5875 -1.5875 -1.2390 -1.2390 -1.2204 -1.2204 -1.1629 -1.1629 -1.1528 -1.1528 4.6603 4.6603 4.7068 4.7068 4.8316 4.8316 4.8683 4.8683 5.0046 5.0046 5.1390 5.1390 5.1775 5.1775 5.5025 5.5025 6.1259 6.1259 6.1515 6.1515 6.5044 6.5044 6.6102 6.6102 6.6850 6.6850 6.7243 6.7243 6.8522 6.8522 7.0144 7.0144 7.0230 7.0230 7.3538 7.3538 7.4198 7.4198 7.6397 7.6397 7.6947 7.6947 7.9154 7.9154 7.9264 7.9264 7.9894 7.9894 8.0168 8.0168 8.0203 8.0203 8.1466 8.1466 8.2451 8.2451 8.5190 8.5190 8.6391 8.6391 9.6305 9.6305 10.7376 10.7376 10.8168 10.8168 10.9220 10.9220 10.9279 10.9279 11.0256 11.0256 11.1680 11.1680 11.1838 11.1838 11.5983 11.5983 11.6861 11.6861 11.8396 11.8396 11.9184 11.9184 11.9455 11.9456 12.0978 12.0978 12.4047 12.4047 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 ( 14794 PWs) bands (ev): -51.2718 -51.2718 -51.1134 -51.1134 -51.1133 -51.1133 -51.0767 -51.0767 -51.0166 -51.0166 -51.0165 -51.0165 -27.1165 -27.1165 -27.1160 -27.1160 -27.0872 -27.0872 -26.9886 -26.9886 -26.9601 -26.9601 -26.6350 -26.6350 -24.8862 -24.8862 -24.7563 -24.7563 -24.7032 -24.7032 -24.6696 -24.6696 -24.6300 -24.6300 -24.5519 -24.5519 -24.4688 -24.4688 -24.4038 -24.4038 -24.1413 -24.1413 -24.1220 -24.1220 -24.1195 -24.1195 -24.0068 -24.0068 -21.1318 -21.1318 -21.1316 -21.1316 -5.2421 -5.2421 -5.2320 -5.2320 -5.0686 -5.0686 -5.0557 -5.0557 -4.6125 -4.6125 -4.6107 -4.6107 -2.2293 -2.2293 -1.7544 -1.7544 -1.5262 -1.5262 -1.3403 -1.3403 -1.2063 -1.2063 -1.1115 -1.1115 4.4382 4.4382 4.8554 4.8554 4.9787 4.9787 5.0610 5.0610 5.3369 5.3369 5.4300 5.4300 5.5064 5.5064 5.7956 5.7956 6.1358 6.1358 6.2331 6.2331 6.2614 6.2614 6.3336 6.3336 6.3774 6.3774 6.4481 6.4481 6.7722 6.7722 7.2924 7.2924 7.4105 7.4105 7.4474 7.4474 7.6637 7.6637 7.7748 7.7748 7.8115 7.8115 8.4110 8.4110 8.4430 8.4430 8.5184 8.5184 8.7506 8.7506 8.7706 8.7706 8.8015 8.8015 8.8542 8.8542 8.9765 8.9765 9.0971 9.0971 9.2523 9.2523 10.2087 10.2087 10.2583 10.2583 10.7288 10.7288 10.8141 10.8141 10.9323 10.9323 10.9896 10.9896 11.7353 11.7353 11.7945 11.7945 11.8172 11.8172 11.8731 11.8731 11.9231 11.9231 12.1159 12.1159 12.1574 12.1574 12.2632 12.2632 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 0.4174 ( 14781 PWs) bands (ev): -51.2535 -51.2535 -51.1041 -51.1041 -51.1041 -51.1041 -51.0955 -51.0955 -51.0257 -51.0257 -51.0257 -51.0257 -27.1114 -27.1114 -27.1085 -27.1085 -27.0419 -27.0419 -27.0033 -27.0033 -26.9845 -26.9845 -26.6771 -26.6771 -24.8704 -24.8704 -24.7622 -24.7622 -24.7542 -24.7542 -24.6636 -24.6636 -24.5873 -24.5873 -24.5095 -24.5095 -24.4259 -24.4259 -24.4025 -24.4025 -24.1619 -24.1619 -24.1361 -24.1361 -24.0912 -24.0912 -24.0695 -24.0695 -21.1311 -21.1311 -21.1310 -21.1310 -5.2368 -5.2368 -5.2284 -5.2284 -5.0630 -5.0630 -5.0523 -5.0523 -4.6274 -4.6274 -4.6262 -4.6262 -2.0874 -2.0874 -1.6553 -1.6553 -1.4396 -1.4396 -1.3451 -1.3451 -1.2164 -1.2164 -1.1112 -1.1112 4.6416 4.6416 4.8407 4.8407 5.0131 5.0131 5.1552 5.1552 5.2307 5.2307 5.4127 5.4127 5.5907 5.5907 5.6688 5.6688 5.8165 5.8165 5.9734 5.9734 6.0273 6.0273 6.1625 6.1625 6.4493 6.4493 6.5395 6.5395 6.6313 6.6313 6.9482 6.9482 7.4377 7.4377 7.5103 7.5103 7.6443 7.6443 7.7545 7.7545 8.1213 8.1213 8.1749 8.1749 8.2165 8.2165 8.3616 8.3616 8.4601 8.4601 8.5206 8.5206 8.6745 8.6745 8.7929 8.7929 8.9107 8.9107 8.9690 8.9690 9.1480 9.1480 10.4621 10.4621 10.5263 10.5263 10.5637 10.5637 10.6755 10.6755 11.0256 11.0256 11.1089 11.1089 11.1552 11.1552 11.6923 11.6923 11.7877 11.7877 11.8338 11.8338 11.9512 11.9512 12.2939 12.2939 12.3233 12.3233 12.4999 12.4999 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 0.8348 ( 14802 PWs) bands (ev): -51.2052 -51.2052 -51.1448 -51.1448 -51.0800 -51.0800 -51.0799 -51.0799 -51.0500 -51.0500 -51.0500 -51.0500 -27.0882 -27.0882 -27.0813 -27.0813 -27.0403 -27.0403 -27.0393 -27.0393 -26.9272 -26.9272 -26.7882 -26.7882 -24.8590 -24.8590 -24.8310 -24.8310 -24.7064 -24.7064 -24.6169 -24.6169 -24.5765 -24.5765 -24.4894 -24.4894 -24.3950 -24.3950 -24.2757 -24.2757 -24.2365 -24.2365 -24.1714 -24.1714 -24.1394 -24.1394 -24.0973 -24.0973 -21.1301 -21.1301 -21.1301 -21.1301 -5.2274 -5.2274 -5.2240 -5.2240 -5.0525 -5.0525 -5.0483 -5.0483 -4.6512 -4.6512 -4.6508 -4.6508 -1.7740 -1.7740 -1.5380 -1.5380 -1.3629 -1.3629 -1.2641 -1.2641 -1.2355 -1.2355 -1.1341 -1.1341 4.6581 4.6581 4.7510 4.7510 4.8053 4.8053 4.8683 4.8683 4.9797 4.9797 5.3149 5.3149 5.3855 5.3855 5.4422 5.4422 5.9594 5.9594 6.1625 6.1625 6.2534 6.2534 6.4046 6.4046 6.5995 6.5995 6.7336 6.7336 6.9220 6.9220 7.1365 7.1365 7.3333 7.3333 7.4340 7.4340 7.4881 7.4881 7.6006 7.6006 7.6755 7.6755 7.7715 7.7715 7.8781 7.8781 7.9128 7.9128 8.0103 8.0103 8.0618 8.0618 8.1795 8.1795 8.2835 8.2835 8.5088 8.5088 8.6163 8.6163 9.6565 9.6565 10.8535 10.8535 10.8684 10.8684 10.9276 10.9276 11.0039 11.0039 11.1544 11.1544 11.1737 11.1737 11.2544 11.2544 11.4290 11.4290 11.6207 11.6207 11.6864 11.6864 11.8664 11.8664 11.8880 11.8880 11.9981 11.9981 12.4057 12.4057 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 ( 14784 PWs) bands (ev): -51.2718 -51.2718 -51.1134 -51.1134 -51.1134 -51.1134 -51.0768 -51.0768 -51.0164 -51.0164 -51.0164 -51.0164 -27.1164 -27.1164 -27.1160 -27.1160 -27.0872 -27.0872 -26.9887 -26.9887 -26.9601 -26.9601 -26.6350 -26.6350 -24.8862 -24.8862 -24.7562 -24.7562 -24.7032 -24.7032 -24.6696 -24.6696 -24.6299 -24.6299 -24.5519 -24.5519 -24.4688 -24.4688 -24.4038 -24.4038 -24.1413 -24.1413 -24.1220 -24.1220 -24.1195 -24.1195 -24.0068 -24.0068 -21.1317 -21.1317 -21.1317 -21.1317 -5.2431 -5.2431 -5.2346 -5.2346 -5.0627 -5.0627 -5.0626 -5.0626 -4.6118 -4.6118 -4.6116 -4.6116 -1.9730 -1.9730 -1.8385 -1.8385 -1.8321 -1.8321 -1.2178 -1.2178 -1.1712 -1.1712 -1.1473 -1.1473 4.6208 4.6208 4.8615 4.8615 5.0160 5.0160 5.0696 5.0696 5.1235 5.1235 5.3679 5.3679 5.5221 5.5221 5.8423 5.8423 6.1442 6.1442 6.2303 6.2303 6.2794 6.2794 6.3299 6.3299 6.4348 6.4348 6.4565 6.4565 6.6683 6.6683 7.2197 7.2197 7.4309 7.4309 7.4791 7.4791 7.5982 7.5982 7.8233 7.8233 7.8605 7.8605 8.3625 8.3625 8.3798 8.3798 8.5126 8.5126 8.6575 8.6575 8.7736 8.7736 8.8537 8.8537 8.9891 8.9891 9.0444 9.0444 9.1540 9.1540 9.2397 9.2397 10.2168 10.2168 10.2279 10.2279 10.7434 10.7434 10.8131 10.8131 10.8978 10.8978 11.0074 11.0074 11.5483 11.5483 11.7456 11.7456 11.8052 11.8052 11.8256 11.8256 11.9974 11.9974 12.0310 12.0310 12.0641 12.0641 12.1110 12.1110 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 0.4174 ( 14811 PWs) bands (ev): -51.2536 -51.2536 -51.1042 -51.1042 -51.1042 -51.1042 -51.0955 -51.0955 -51.0258 -51.0258 -51.0258 -51.0258 -27.1114 -27.1114 -27.1086 -27.1086 -27.0419 -27.0419 -27.0034 -27.0034 -26.9845 -26.9845 -26.6771 -26.6771 -24.8705 -24.8705 -24.7622 -24.7622 -24.7542 -24.7542 -24.6636 -24.6636 -24.5874 -24.5874 -24.5095 -24.5095 -24.4260 -24.4260 -24.4025 -24.4025 -24.1620 -24.1620 -24.1361 -24.1361 -24.0913 -24.0913 -24.0695 -24.0695 -21.1311 -21.1311 -21.1311 -21.1311 -5.2372 -5.2372 -5.2308 -5.2308 -5.0590 -5.0590 -5.0576 -5.0576 -4.6269 -4.6269 -4.6267 -4.6267 -1.8381 -1.8381 -1.7391 -1.7391 -1.7344 -1.7344 -1.2455 -1.2455 -1.1649 -1.1649 -1.1444 -1.1444 4.6857 4.6857 4.9040 4.9040 5.0252 5.0252 5.0758 5.0758 5.2674 5.2674 5.4162 5.4162 5.5689 5.5689 5.7496 5.7496 5.8838 5.8838 5.8890 5.8890 6.0780 6.0780 6.1867 6.1867 6.1950 6.1950 6.5300 6.5300 6.7413 6.7413 6.8639 6.8639 7.4691 7.4691 7.5725 7.5725 7.6044 7.6044 7.7609 7.7609 8.1473 8.1473 8.1945 8.1945 8.2135 8.2135 8.3530 8.3530 8.4790 8.4790 8.5226 8.5226 8.6916 8.6916 8.7121 8.7121 8.8879 8.8879 8.9282 8.9282 9.1980 9.1980 10.4400 10.4400 10.4625 10.4625 10.6477 10.6477 10.6979 10.6979 11.0489 11.0489 11.0915 11.0915 11.0926 11.0926 11.6639 11.6639 11.6829 11.6829 11.7596 11.7596 11.9931 11.9931 12.4168 12.4168 12.4180 12.4180 12.4773 12.4773 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 0.8348 ( 14790 PWs) bands (ev): -51.2052 -51.2052 -51.1446 -51.1446 -51.0799 -51.0799 -51.0799 -51.0799 -51.0500 -51.0500 -51.0500 -51.0500 -27.0882 -27.0882 -27.0813 -27.0813 -27.0403 -27.0403 -27.0393 -27.0393 -26.9272 -26.9272 -26.7882 -26.7882 -24.8590 -24.8590 -24.8310 -24.8310 -24.7063 -24.7063 -24.6169 -24.6169 -24.5765 -24.5765 -24.4894 -24.4894 -24.3950 -24.3950 -24.2756 -24.2756 -24.2365 -24.2365 -24.1714 -24.1714 -24.1394 -24.1394 -24.0973 -24.0973 -21.1301 -21.1301 -21.1301 -21.1301 -5.2281 -5.2281 -5.2247 -5.2247 -5.0528 -5.0528 -5.0497 -5.0497 -4.6510 -4.6510 -4.6509 -4.6509 -1.5574 -1.5574 -1.5423 -1.5423 -1.5412 -1.5412 -1.3400 -1.3400 -1.1771 -1.1771 -1.1627 -1.1627 4.7149 4.7149 4.7689 4.7689 4.8549 4.8549 4.8922 4.8922 4.9286 4.9286 5.0916 5.0916 5.4663 5.4663 5.7214 5.7214 5.8884 5.8884 5.9892 5.9892 6.2648 6.2648 6.3803 6.3803 6.5364 6.5364 6.7519 6.7519 7.0283 7.0283 7.2032 7.2032 7.2117 7.2117 7.4910 7.4910 7.5185 7.5185 7.5513 7.5513 7.6553 7.6553 7.7791 7.7791 7.8906 7.8906 7.9280 7.9280 8.0217 8.0217 8.0621 8.0621 8.1920 8.1920 8.2201 8.2201 8.5562 8.5562 8.5877 8.5877 9.6601 9.6601 10.8977 10.8977 10.9063 10.9063 10.9133 10.9133 11.0411 11.0411 11.1626 11.1626 11.1641 11.1641 11.3565 11.3565 11.3960 11.3960 11.5570 11.5570 11.6678 11.6678 11.7854 11.7854 11.8376 11.8376 12.0237 12.0237 12.4020 12.4023 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 9.9326 ev ! total energy = -1126.33633283 Ry Harris-Foulkes estimate = -1126.33633283 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -996.96374242 Ry hartree contribution = 545.24274155 Ry xc contribution = -240.09411848 Ry ewald contribution = -434.52121347 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KxTeMox3.save init_run : 8.25s CPU 5.11s WALL ( 1 calls) electrons : 197.03s CPU 142.25s WALL ( 1 calls) Called by init_run: wfcinit : 6.09s CPU 3.82s WALL ( 1 calls) potinit : 0.32s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 152.11s CPU 118.19s WALL ( 11 calls) sum_band : 35.59s CPU 18.95s WALL ( 11 calls) v_of_rho : 0.39s CPU 0.21s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.38s CPU 0.20s WALL ( 12 calls) newd : 8.91s CPU 4.79s WALL ( 12 calls) mix_rho : 0.26s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.21s WALL ( 207 calls) cegterg : 146.17s CPU 115.11s WALL ( 99 calls) Called by sum_band: sum_band:bec : 5.68s CPU 2.87s WALL ( 99 calls) addusdens : 2.77s CPU 1.65s WALL ( 11 calls) Called by *egterg: h_psi : 100.96s CPU 70.35s WALL ( 525 calls) s_psi : 9.18s CPU 7.80s WALL ( 525 calls) g_psi : 0.10s CPU 0.08s WALL ( 417 calls) cdiaghg : 27.78s CPU 27.62s WALL ( 516 calls) cegterg:over : 4.79s CPU 4.76s WALL ( 417 calls) cegterg:upda : 3.66s CPU 3.51s WALL ( 417 calls) cegterg:last : 1.59s CPU 1.57s WALL ( 111 calls) cdiaghg:chol : 1.38s CPU 1.41s WALL ( 516 calls) cdiaghg:inve : 1.09s CPU 1.06s WALL ( 516 calls) cdiaghg:para : 2.34s CPU 2.37s WALL ( 1032 calls) Called by h_psi: h_psi:vloc : 82.83s CPU 56.44s WALL ( 525 calls) h_psi:vnl : 17.90s CPU 13.77s WALL ( 525 calls) add_vuspsi : 9.56s CPU 7.39s WALL ( 525 calls) General routines calbec : 13.31s CPU 8.92s WALL ( 624 calls) fft : 1.12s CPU 0.61s WALL ( 356 calls) ffts : 0.16s CPU 0.09s WALL ( 92 calls) fftw : 99.48s CPU 64.59s WALL ( 228052 calls) interpolate : 0.32s CPU 0.18s WALL ( 92 calls) Parallel routines fft_scatter : 55.45s CPU 38.94s WALL ( 228500 calls) PWSCF : 3m32.28s CPU 2m42.13s WALL This run was terminated on: 6:41:16 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=