Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:18 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 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 94 78 21 3140 2362 337 Max 96 79 22 3142 2373 340 Sum 6793 5635 1531 226105 170427 24341 bravais-lattice index = 14 lattice parameter (alat) = 17.4554 a.u. unit-cell volume = 2300.2365 (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 = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.455399 celldm(2)= 1.000000 celldm(3)= 0.499405 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 0.499405 ) 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 2.002385 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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) Na 9.00 22.98980 Na( 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 ) ( -0.2497023 ) 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 ) ( -0.2497023 ) 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 ) ( -0.2497023 ) 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 ) ( 0.2497023 ) 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 ) ( 0.2497023 ) 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 ) ( 0.2497023 ) 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 0.4004769), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8009538), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4004769), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8009538), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4004769), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8009538), 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: 226105 G-vectors FFT dimensions: ( 108, 108, 50) Smooth grid: 170427 G-vectors FFT dimensions: ( 96, 96, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 616, 166) NL pseudopotentials 2.05 Mb ( 308, 436) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 3141) G-vector shells 0.01 Mb ( 1482) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.24 Mb ( 616, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.21 Mb ( 436, 2, 166) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 137.98073, renormalised to 138.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 21.8 secs total energy = -1197.11049379 Ry Harris-Foulkes estimate = -1204.44170632 Ry estimated scf accuracy < 8.46257872 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-03, avg # of iterations = 5.1 total cpu time spent up to now is 39.7 secs total energy = -1184.05558451 Ry Harris-Foulkes estimate = -1230.43015000 Ry estimated scf accuracy < 232.60600422 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-03, avg # of iterations = 5.2 total cpu time spent up to now is 59.2 secs total energy = -1203.48735809 Ry Harris-Foulkes estimate = -1203.64258318 Ry estimated scf accuracy < 0.43548402 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 2.1 total cpu time spent up to now is 70.1 secs total energy = -1203.50780510 Ry Harris-Foulkes estimate = -1203.53025007 Ry estimated scf accuracy < 0.08155117 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 2.6 total cpu time spent up to now is 80.8 secs total energy = -1203.51117293 Ry Harris-Foulkes estimate = -1203.51405467 Ry estimated scf accuracy < 0.01387791 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 5.4 total cpu time spent up to now is 94.1 secs total energy = -1203.51288215 Ry Harris-Foulkes estimate = -1203.51320648 Ry estimated scf accuracy < 0.00200101 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.3 total cpu time spent up to now is 106.4 secs total energy = -1203.51322962 Ry Harris-Foulkes estimate = -1203.51322480 Ry estimated scf accuracy < 0.00003348 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 4.3 total cpu time spent up to now is 120.8 secs total energy = -1203.51324801 Ry Harris-Foulkes estimate = -1203.51324777 Ry estimated scf accuracy < 0.00000844 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-09, avg # of iterations = 2.2 total cpu time spent up to now is 132.0 secs total energy = -1203.51324987 Ry Harris-Foulkes estimate = -1203.51324978 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 4.9 total cpu time spent up to now is 149.9 secs total energy = -1203.51324994 Ry Harris-Foulkes estimate = -1203.51324994 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 2.1 total cpu time spent up to now is 160.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21251 PWs) bands (ev): -51.0338 -51.0338 -50.8101 -50.8101 -50.8082 -50.8082 -50.8082 -50.8082 -50.6975 -50.6975 -50.6975 -50.6975 -42.7456 -42.7456 -42.7456 -42.7456 -26.8996 -26.8996 -26.8922 -26.8922 -26.8415 -26.8415 -26.7851 -26.7851 -26.7321 -26.7321 -26.3043 -26.3043 -24.7105 -24.7105 -24.6077 -24.6077 -24.4979 -24.4979 -24.4705 -24.4705 -24.4236 -24.4236 -24.2600 -24.2600 -24.1936 -24.1936 -24.1294 -24.1294 -23.7955 -23.7955 -23.7741 -23.7741 -23.7469 -23.7469 -23.6853 -23.6853 -14.8404 -14.8404 -14.8401 -14.8401 -14.6775 -14.6775 -14.6772 -14.6772 -14.6415 -14.6415 -14.6415 -14.6415 -2.5404 -2.5404 -1.6136 -1.6136 -1.5935 -1.5935 -1.4020 -1.4020 -1.3810 -1.3810 -1.2934 -1.2934 4.0274 4.0274 4.7878 4.7878 4.8159 4.8159 4.8264 4.8264 5.0390 5.0390 5.6605 5.6605 5.8194 5.8194 6.0442 6.0442 6.1782 6.1782 6.2135 6.2135 6.2253 6.2253 6.3203 6.3203 6.4405 6.4405 6.4701 6.4701 6.7169 6.7169 7.5028 7.5028 7.5773 7.5773 7.5917 7.5917 7.6201 7.6201 7.7256 7.7256 7.7886 7.7886 8.4915 8.4915 8.6228 8.6228 8.8476 8.8476 8.8561 8.8561 8.8585 8.8585 8.9312 8.9312 8.9797 8.9797 8.9971 8.9971 9.0116 9.0116 9.1170 9.1170 10.5242 10.5242 10.6379 10.6379 11.0117 11.0117 11.1456 11.1456 11.3097 11.3097 11.3938 11.3938 11.5838 11.5838 12.2351 12.2351 12.4356 12.4356 12.5644 12.5644 12.6280 12.6280 12.7097 12.7097 12.7820 12.7820 12.7881 12.7881 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 0.4005 ( 21347 PWs) bands (ev): -51.0128 -51.0128 -50.8319 -50.8319 -50.7977 -50.7977 -50.7977 -50.7977 -50.7081 -50.7081 -50.7081 -50.7081 -42.7456 -42.7456 -42.7456 -42.7456 -26.8941 -26.8941 -26.8894 -26.8894 -26.7986 -26.7986 -26.7866 -26.7866 -26.7582 -26.7582 -26.3540 -26.3540 -24.7082 -24.7082 -24.5805 -24.5805 -24.5651 -24.5651 -24.4493 -24.4493 -24.3722 -24.3722 -24.2194 -24.2194 -24.1588 -24.1588 -24.1305 -24.1305 -23.8167 -23.8167 -23.7846 -23.7846 -23.7559 -23.7559 -23.7256 -23.7256 -14.8405 -14.8405 -14.8403 -14.8403 -14.6775 -14.6775 -14.6772 -14.6772 -14.6420 -14.6420 -14.6419 -14.6419 -2.3743 -2.3743 -1.5271 -1.5271 -1.5105 -1.5105 -1.3845 -1.3845 -1.3645 -1.3645 -1.3484 -1.3484 4.3134 4.3134 4.8116 4.8116 4.8718 4.8718 5.0423 5.0423 5.1073 5.1073 5.1286 5.1286 5.3905 5.3905 5.5379 5.5379 5.9730 5.9730 6.0737 6.0737 6.1654 6.1654 6.4316 6.4316 6.6174 6.6174 6.6542 6.6542 6.6594 6.6594 6.8418 6.8418 7.5344 7.5344 7.5928 7.5928 7.6838 7.6838 7.8045 7.8045 8.1748 8.1748 8.3112 8.3112 8.3327 8.3327 8.5411 8.5411 8.6436 8.6436 8.6826 8.6826 8.8522 8.8522 8.9232 8.9232 9.0086 9.0086 9.0756 9.0756 9.3561 9.3561 10.8767 10.8767 10.9248 10.9248 10.9534 10.9534 11.0435 11.0435 11.2699 11.2699 11.3397 11.3397 11.3571 11.3571 11.7662 11.7662 12.2138 12.2138 12.2259 12.2259 12.4559 12.4559 12.5686 12.5686 12.7420 12.7420 12.9086 12.9086 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 0.8010 ( 21268 PWs) bands (ev): -50.9575 -50.9575 -50.8884 -50.8884 -50.7700 -50.7700 -50.7700 -50.7700 -50.7358 -50.7358 -50.7358 -50.7358 -42.7456 -42.7456 -42.7456 -42.7456 -26.8706 -26.8706 -26.8679 -26.8679 -26.8329 -26.8329 -26.8169 -26.8169 -26.6494 -26.6494 -26.4849 -26.4849 -24.6971 -24.6971 -24.6550 -24.6550 -24.4937 -24.4937 -24.3967 -24.3967 -24.3414 -24.3414 -24.2353 -24.2353 -24.1070 -24.1070 -23.9931 -23.9931 -23.9404 -23.9404 -23.8685 -23.8685 -23.7641 -23.7641 -23.7294 -23.7294 -14.8405 -14.8405 -14.8404 -14.8404 -14.6773 -14.6773 -14.6772 -14.6771 -14.6425 -14.6425 -14.6424 -14.6424 -1.9928 -1.9928 -1.6260 -1.6260 -1.3648 -1.3648 -1.3573 -1.3573 -1.3080 -1.3080 -1.3034 -1.3034 4.5184 4.5184 4.5754 4.5754 4.6970 4.6970 4.7463 4.7463 4.8543 4.8543 4.9818 4.9818 5.1126 5.1126 5.4881 5.4881 6.0035 6.0035 6.0851 6.0851 6.5012 6.5012 6.5712 6.5712 6.6656 6.6656 6.7150 6.7150 7.0208 7.0208 7.0280 7.0280 7.2521 7.2521 7.5089 7.5089 7.5739 7.5739 7.7097 7.7097 7.8466 7.8466 7.8771 7.8771 8.0324 8.0324 8.2190 8.2190 8.2405 8.2405 8.2722 8.2722 8.4285 8.4285 8.4658 8.4658 8.7088 8.7088 8.8086 8.8086 9.8708 9.8708 10.8267 10.8267 11.0273 11.0273 11.1742 11.1742 11.1966 11.1966 11.2354 11.2354 11.5116 11.5116 11.5304 11.5304 11.9728 11.9728 12.0459 12.0459 12.3313 12.3313 12.3321 12.3321 12.3361 12.3361 12.4843 12.4843 12.9653 12.9655 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 ( 21326 PWs) bands (ev): -51.0338 -51.0338 -50.8102 -50.8102 -50.8082 -50.8082 -50.8082 -50.8082 -50.6975 -50.6975 -50.6975 -50.6975 -42.7456 -42.7456 -42.7456 -42.7456 -26.8996 -26.8996 -26.8922 -26.8922 -26.8415 -26.8415 -26.7851 -26.7851 -26.7321 -26.7321 -26.3043 -26.3043 -24.7105 -24.7105 -24.6077 -24.6077 -24.4979 -24.4979 -24.4705 -24.4705 -24.4236 -24.4236 -24.2600 -24.2600 -24.1936 -24.1936 -24.1294 -24.1294 -23.7955 -23.7955 -23.7741 -23.7741 -23.7469 -23.7469 -23.6853 -23.6853 -14.8404 -14.8404 -14.8403 -14.8403 -14.6775 -14.6775 -14.6773 -14.6773 -14.6416 -14.6416 -14.6415 -14.6415 -2.4033 -2.4033 -1.8789 -1.8789 -1.7284 -1.7284 -1.3540 -1.3540 -1.3191 -1.3191 -1.1555 -1.1555 4.3437 4.3437 4.7324 4.7324 4.8604 4.8604 4.8819 4.8819 5.2487 5.2487 5.3789 5.3789 5.4368 5.4368 5.8870 5.8870 6.1759 6.1759 6.2033 6.2033 6.2743 6.2743 6.2927 6.2927 6.3506 6.3506 6.4483 6.4483 6.9145 6.9145 7.3987 7.3987 7.5528 7.5528 7.6294 7.6294 7.7598 7.7598 7.7701 7.7701 7.8247 7.8247 8.3852 8.3852 8.5361 8.5361 8.7384 8.7384 8.7982 8.7982 8.8521 8.8521 8.9310 8.9310 8.9515 8.9515 9.1106 9.1106 9.2848 9.2848 9.3662 9.3662 10.4850 10.4850 10.5938 10.5938 10.9483 10.9483 11.0253 11.0253 11.1442 11.1442 11.3323 11.3323 12.0456 12.0456 12.1078 12.1078 12.1963 12.1963 12.4114 12.4114 12.4813 12.4813 12.5463 12.5463 12.7716 12.7716 12.8556 12.8557 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 0.4005 ( 21312 PWs) bands (ev): -51.0128 -51.0128 -50.8319 -50.8319 -50.7977 -50.7977 -50.7977 -50.7977 -50.7081 -50.7081 -50.7081 -50.7081 -42.7456 -42.7456 -42.7456 -42.7456 -26.8941 -26.8941 -26.8894 -26.8894 -26.7986 -26.7986 -26.7866 -26.7866 -26.7582 -26.7582 -26.3540 -26.3540 -24.7082 -24.7082 -24.5805 -24.5805 -24.5651 -24.5651 -24.4493 -24.4493 -24.3722 -24.3722 -24.2194 -24.2194 -24.1588 -24.1588 -24.1305 -24.1305 -23.8167 -23.8167 -23.7846 -23.7846 -23.7559 -23.7559 -23.7256 -23.7256 -14.8404 -14.8404 -14.8403 -14.8403 -14.6774 -14.6774 -14.6773 -14.6773 -14.6420 -14.6420 -14.6419 -14.6419 -2.2453 -2.2453 -1.7652 -1.7652 -1.6351 -1.6351 -1.3978 -1.3978 -1.3049 -1.3049 -1.1812 -1.1812 4.5479 4.5479 4.7373 4.7373 4.9011 4.9011 5.0697 5.0697 5.1924 5.1924 5.3005 5.3005 5.5085 5.5085 5.5613 5.5613 5.7346 5.7346 5.9126 5.9126 5.9863 5.9863 6.1187 6.1187 6.4856 6.4856 6.6201 6.6201 6.7442 6.7442 7.0956 7.0956 7.5557 7.5557 7.6092 7.6092 7.7254 7.7254 7.8513 7.8513 8.1459 8.1459 8.2772 8.2772 8.3680 8.3680 8.4413 8.4413 8.5495 8.5495 8.6704 8.6704 8.8171 8.8171 8.9554 8.9554 9.0706 9.0706 9.1293 9.1293 9.3745 9.3745 10.7441 10.7441 10.8424 10.8424 10.9270 10.9270 11.0384 11.0384 11.2001 11.2001 11.2660 11.2660 11.3480 11.3480 12.0068 12.0068 12.2536 12.2536 12.3362 12.3362 12.4383 12.4383 12.7482 12.7482 12.7909 12.7909 13.0029 13.0029 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 0.8010 ( 21297 PWs) bands (ev): -50.9575 -50.9575 -50.8884 -50.8884 -50.7700 -50.7700 -50.7700 -50.7700 -50.7358 -50.7358 -50.7358 -50.7358 -42.7456 -42.7456 -42.7456 -42.7456 -26.8706 -26.8706 -26.8679 -26.8679 -26.8329 -26.8329 -26.8169 -26.8169 -26.6494 -26.6494 -26.4849 -26.4849 -24.6971 -24.6971 -24.6550 -24.6550 -24.4937 -24.4937 -24.3967 -24.3967 -24.3414 -24.3414 -24.2353 -24.2353 -24.1070 -24.1070 -23.9931 -23.9931 -23.9404 -23.9404 -23.8685 -23.8685 -23.7641 -23.7641 -23.7294 -23.7294 -14.8405 -14.8405 -14.8404 -14.8404 -14.6773 -14.6773 -14.6772 -14.6772 -14.6425 -14.6425 -14.6425 -14.6425 -1.8943 -1.8943 -1.5982 -1.5982 -1.5079 -1.5079 -1.4022 -1.4022 -1.3249 -1.3249 -1.2586 -1.2586 4.5375 4.5375 4.6224 4.6224 4.7091 4.7091 4.7658 4.7658 4.9622 4.9622 5.2523 5.2523 5.2966 5.2966 5.4081 5.4081 5.8619 5.8619 6.0730 6.0730 6.2101 6.2101 6.2929 6.2929 6.6207 6.6207 6.7279 6.7279 7.0541 7.0541 7.1161 7.1161 7.3650 7.3650 7.4520 7.4520 7.5054 7.5054 7.6875 7.6875 7.8097 7.8097 7.8533 7.8533 8.0133 8.0133 8.0711 8.0711 8.1702 8.1702 8.2797 8.2797 8.3859 8.3859 8.5697 8.5697 8.6935 8.6935 8.8182 8.8182 9.9290 9.9290 11.0033 11.0033 11.1280 11.1280 11.2308 11.2308 11.3167 11.3167 11.5025 11.5025 11.5166 11.5166 11.6451 11.6451 11.7802 11.7802 12.0568 12.0568 12.1594 12.1594 12.3338 12.3338 12.5116 12.5116 12.5486 12.5486 12.8529 12.8529 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 ( 21291 PWs) bands (ev): -51.0337 -51.0337 -50.8101 -50.8101 -50.8082 -50.8082 -50.8082 -50.8082 -50.6975 -50.6975 -50.6975 -50.6975 -42.7456 -42.7456 -42.7456 -42.7456 -26.8996 -26.8996 -26.8922 -26.8922 -26.8415 -26.8415 -26.7851 -26.7851 -26.7321 -26.7321 -26.3043 -26.3043 -24.7105 -24.7105 -24.6077 -24.6077 -24.4979 -24.4979 -24.4705 -24.4705 -24.4236 -24.4236 -24.2600 -24.2600 -24.1936 -24.1936 -24.1294 -24.1294 -23.7955 -23.7955 -23.7741 -23.7741 -23.7469 -23.7469 -23.6853 -23.6853 -14.8403 -14.8403 -14.8403 -14.8403 -14.6774 -14.6774 -14.6774 -14.6774 -14.6415 -14.6415 -14.6415 -14.6415 -2.2874 -2.2874 -1.9252 -1.9252 -1.9075 -1.9075 -1.3861 -1.3861 -1.1795 -1.1795 -1.1592 -1.1592 4.4789 4.4789 4.7610 4.7610 4.8874 4.8874 4.9230 4.9230 5.1627 5.1627 5.3448 5.3448 5.4619 5.4619 5.8245 5.8245 6.1681 6.1681 6.1748 6.1748 6.2120 6.2120 6.3522 6.3522 6.3787 6.3787 6.3841 6.3841 6.6989 6.6989 7.3309 7.3309 7.6275 7.6275 7.6766 7.6766 7.7775 7.7775 7.7851 7.7851 7.9219 7.9219 8.3328 8.3328 8.3964 8.3964 8.6391 8.6391 8.8475 8.8475 8.9116 8.9116 8.9307 8.9307 9.0501 9.0501 9.2531 9.2531 9.3153 9.3153 9.4485 9.4485 10.4959 10.4959 10.5144 10.5144 10.9549 10.9549 11.0100 11.0100 11.2440 11.2440 11.3588 11.3588 12.1148 12.1148 12.1343 12.1343 12.1972 12.1972 12.2684 12.2684 12.3570 12.3570 12.3846 12.3846 12.4291 12.4291 12.7005 12.7005 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 0.4005 ( 21288 PWs) bands (ev): -51.0128 -51.0128 -50.8319 -50.8319 -50.7977 -50.7977 -50.7977 -50.7977 -50.7081 -50.7081 -50.7081 -50.7081 -42.7456 -42.7456 -42.7456 -42.7456 -26.8941 -26.8941 -26.8894 -26.8894 -26.7986 -26.7986 -26.7866 -26.7866 -26.7582 -26.7582 -26.3540 -26.3540 -24.7082 -24.7082 -24.5805 -24.5805 -24.5651 -24.5651 -24.4493 -24.4493 -24.3722 -24.3722 -24.2194 -24.2194 -24.1588 -24.1588 -24.1305 -24.1305 -23.8167 -23.8167 -23.7846 -23.7846 -23.7559 -23.7559 -23.7256 -23.7256 -14.8404 -14.8403 -14.8403 -14.8403 -14.6773 -14.6773 -14.6773 -14.6773 -14.6419 -14.6419 -14.6419 -14.6419 -2.1365 -2.1365 -1.8069 -1.8069 -1.7924 -1.7924 -1.4306 -1.4306 -1.1936 -1.1936 -1.1784 -1.1784 4.5712 4.5712 4.8172 4.8172 4.9586 4.9586 5.0810 5.0810 5.1890 5.1890 5.3207 5.3207 5.4646 5.4646 5.6544 5.6544 5.8165 5.8165 5.8181 5.8181 6.0500 6.0500 6.1302 6.1302 6.1326 6.1326 6.5669 6.5669 6.8061 6.8061 6.9273 6.9273 7.5993 7.5993 7.7431 7.7431 7.7516 7.7516 7.8479 7.8479 8.1633 8.1633 8.2515 8.2515 8.2965 8.2965 8.4580 8.4580 8.5203 8.5203 8.6446 8.6446 8.8438 8.8438 8.9336 8.9336 9.1077 9.1077 9.1409 9.1409 9.3936 9.3936 10.7236 10.7236 10.7585 10.7585 11.0067 11.0067 11.0632 11.0632 11.1577 11.1577 11.3157 11.3157 11.3441 11.3441 12.0819 12.0819 12.1250 12.1250 12.3766 12.3766 12.4870 12.4870 12.8880 12.8880 12.8988 12.8988 12.9917 12.9918 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 0.8010 ( 21315 PWs) bands (ev): -50.9575 -50.9575 -50.8884 -50.8884 -50.7700 -50.7700 -50.7700 -50.7700 -50.7358 -50.7358 -50.7358 -50.7358 -42.7456 -42.7456 -42.7456 -42.7456 -26.8706 -26.8706 -26.8679 -26.8679 -26.8329 -26.8329 -26.8169 -26.8169 -26.6494 -26.6494 -26.4849 -26.4849 -24.6971 -24.6971 -24.6550 -24.6550 -24.4937 -24.4937 -24.3967 -24.3967 -24.3414 -24.3414 -24.2353 -24.2353 -24.1070 -24.1070 -23.9931 -23.9931 -23.9404 -23.9404 -23.8685 -23.8685 -23.7641 -23.7641 -23.7294 -23.7294 -14.8405 -14.8405 -14.8405 -14.8405 -14.6773 -14.6773 -14.6773 -14.6773 -14.6425 -14.6425 -14.6425 -14.6425 -1.8169 -1.8169 -1.5623 -1.5623 -1.5414 -1.5414 -1.5351 -1.5351 -1.2753 -1.2753 -1.2717 -1.2717 4.6293 4.6293 4.6700 4.6700 4.7872 4.7872 4.8148 4.8148 4.8750 4.8750 5.0663 5.0663 5.3468 5.3468 5.6854 5.6854 5.8026 5.8026 5.9123 5.9123 6.2232 6.2232 6.3197 6.3197 6.5414 6.5414 6.7191 6.7191 7.0512 7.0512 7.2114 7.2114 7.2525 7.2525 7.4166 7.4166 7.4945 7.4945 7.6068 7.6068 7.8012 7.8012 7.8420 7.8420 7.8423 7.8423 8.1640 8.1640 8.1693 8.1693 8.2805 8.2805 8.4709 8.4709 8.4808 8.4808 8.7520 8.7520 8.8111 8.8111 9.9297 9.9297 11.0888 11.0888 11.2000 11.2000 11.2022 11.2022 11.3602 11.3602 11.5030 11.5030 11.5048 11.5048 11.7520 11.7520 11.7791 11.7791 12.0354 12.0354 12.2333 12.2333 12.3075 12.3075 12.5988 12.5988 12.6665 12.6665 12.8473 12.8473 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 10.2136 ev ! total energy = -1203.51324994 Ry Harris-Foulkes estimate = -1203.51324994 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1092.57380828 Ry hartree contribution = 593.90985416 Ry xc contribution = -247.67379001 Ry ewald contribution = -457.17550581 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaxTeMox3.save init_run : 8.40s CPU 5.13s WALL ( 1 calls) electrons : 212.68s CPU 150.35s WALL ( 1 calls) Called by init_run: wfcinit : 6.26s CPU 3.90s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 163.53s CPU 124.23s WALL ( 11 calls) sum_band : 40.62s CPU 21.38s WALL ( 11 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.29s CPU 0.15s WALL ( 12 calls) newd : 8.32s CPU 4.60s WALL ( 12 calls) mix_rho : 0.30s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.28s WALL ( 207 calls) cegterg : 155.78s CPU 120.21s WALL ( 99 calls) Called by sum_band: sum_band:bec : 4.96s CPU 2.50s WALL ( 99 calls) addusdens : 2.21s CPU 1.48s WALL ( 11 calls) Called by *egterg: h_psi : 111.88s CPU 75.69s WALL ( 466 calls) s_psi : 8.47s CPU 7.85s WALL ( 466 calls) g_psi : 0.12s CPU 0.12s WALL ( 358 calls) cdiaghg : 24.40s CPU 24.59s WALL ( 457 calls) cegterg:over : 5.96s CPU 5.93s WALL ( 358 calls) cegterg:upda : 4.43s CPU 4.52s WALL ( 358 calls) cegterg:last : 1.53s CPU 1.56s WALL ( 99 calls) cdiaghg:chol : 1.12s CPU 1.26s WALL ( 457 calls) cdiaghg:inve : 0.97s CPU 0.97s WALL ( 457 calls) cdiaghg:para : 1.98s CPU 2.07s WALL ( 914 calls) Called by h_psi: h_psi:vloc : 94.68s CPU 61.30s WALL ( 466 calls) h_psi:vnl : 16.95s CPU 14.18s WALL ( 466 calls) add_vuspsi : 8.64s CPU 7.33s WALL ( 466 calls) General routines calbec : 14.03s CPU 9.77s WALL ( 565 calls) fft : 1.05s CPU 0.55s WALL ( 356 calls) ffts : 0.22s CPU 0.12s WALL ( 92 calls) fftw : 115.77s CPU 71.37s WALL ( 225900 calls) interpolate : 0.44s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 55.54s CPU 38.49s WALL ( 226348 calls) PWSCF : 3m48.69s CPU 2m48.72s WALL This run was terminated on: 17:16: 6 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=