Program PWSCF v.5.4.0 starts on 28Mar2017 at 18:51:20 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 92 59 16 2968 1555 228 Max 93 60 17 2971 1570 231 Sum 6661 4315 1189 213781 112557 16509 bravais-lattice index = 14 lattice parameter (alat) = 17.7256 a.u. unit-cell volume = 2355.0400 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 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)= 17.725630 celldm(2)= 1.000000 celldm(3)= 0.488273 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 0.488273 ) 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 2.048035 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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 In 13.00 114.81800 In( 1.00) Mo 14.00 95.94000 Mo( 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 ) ( 0.2441365 ) 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 ) ( 0.2441365 ) 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 ) ( 0.2441365 ) 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 ) ( 0.2441365 ) 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 ) ( 0.2441365 ) 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 ) ( 0.2441365 ) 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 0.4096070), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8192140), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4096070), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8192140), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4096070), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8192140), 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: 213781 G-vectors FFT dimensions: ( 100, 100, 50) Smooth grid: 112557 G-vectors FFT dimensions: ( 80, 80, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 402, 176) NL pseudopotentials 1.46 Mb ( 201, 476) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 2971) G-vector shells 0.01 Mb ( 1466) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.32 Mb ( 402, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 2.56 Mb ( 476, 2, 176) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 145.98745, renormalised to 146.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 24.5 secs total energy = -1279.59517830 Ry Harris-Foulkes estimate = -1290.04415577 Ry estimated scf accuracy < 11.94767571 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-03, avg # of iterations = 5.2 total cpu time spent up to now is 48.1 secs total energy = -1269.60638024 Ry Harris-Foulkes estimate = -1330.57626427 Ry estimated scf accuracy < 285.80667303 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-03, avg # of iterations = 5.4 total cpu time spent up to now is 72.0 secs total energy = -1288.85549079 Ry Harris-Foulkes estimate = -1289.12705496 Ry estimated scf accuracy < 1.10870524 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 2.1 total cpu time spent up to now is 82.9 secs total energy = -1288.85052290 Ry Harris-Foulkes estimate = -1288.92499352 Ry estimated scf accuracy < 0.23466225 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 4.7 total cpu time spent up to now is 100.5 secs total energy = -1288.89597711 Ry Harris-Foulkes estimate = -1288.90623444 Ry estimated scf accuracy < 0.02916895 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 4.0 total cpu time spent up to now is 115.3 secs total energy = -1288.90136809 Ry Harris-Foulkes estimate = -1288.90155855 Ry estimated scf accuracy < 0.00136402 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-07, avg # of iterations = 5.4 total cpu time spent up to now is 134.2 secs total energy = -1288.90149423 Ry Harris-Foulkes estimate = -1288.90161956 Ry estimated scf accuracy < 0.00063232 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 146.7 secs total energy = -1288.90149253 Ry Harris-Foulkes estimate = -1288.90153108 Ry estimated scf accuracy < 0.00013878 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-08, avg # of iterations = 3.8 total cpu time spent up to now is 162.2 secs total energy = -1288.90151798 Ry Harris-Foulkes estimate = -1288.90151812 Ry estimated scf accuracy < 0.00000114 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 3.9 total cpu time spent up to now is 181.1 secs total energy = -1288.90151862 Ry Harris-Foulkes estimate = -1288.90151863 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 3.3 total cpu time spent up to now is 197.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14083 PWs) bands (ev): -49.9768 -49.9768 -49.8099 -49.8099 -49.8099 -49.8099 -49.7693 -49.7693 -49.7069 -49.7069 -49.7069 -49.7069 -25.8447 -25.8447 -25.8437 -25.8437 -25.8211 -25.8211 -25.7091 -25.7091 -25.6852 -25.6852 -25.3434 -25.3434 -23.6416 -23.6416 -23.4904 -23.4904 -23.4462 -23.4462 -23.3967 -23.3967 -23.3618 -23.3618 -23.2896 -23.2896 -23.1857 -23.1857 -23.1346 -23.1346 -22.8531 -22.8531 -22.8397 -22.8397 -22.8238 -22.8238 -22.7142 -22.7142 -4.7846 -4.7846 -4.7820 -4.7820 -4.6704 -4.6704 -4.6633 -4.6633 -4.0148 -4.0148 -4.0085 -4.0085 -3.8603 -3.8603 -3.8435 -3.8435 -3.8058 -3.8058 -3.8056 -3.8056 -1.9296 -1.9296 -0.9050 -0.9050 -0.9026 -0.9026 -0.8126 -0.8126 -0.7863 -0.7863 -0.7532 -0.7532 3.6269 3.6269 3.7495 3.7495 5.4571 5.4571 5.6959 5.6959 5.9292 5.9292 5.9773 5.9773 6.1110 6.1110 6.7934 6.7934 6.9759 6.9759 7.1970 7.1970 7.2315 7.2315 7.3147 7.3147 7.3158 7.3158 7.3393 7.3393 7.3555 7.3555 7.6616 7.6616 8.0479 8.0479 8.1415 8.1415 8.3743 8.3743 8.4707 8.4707 8.4941 8.4941 8.6807 8.6807 9.3072 9.3072 9.4835 9.4835 9.5671 9.5671 9.7111 9.7111 9.8693 9.8693 9.9408 9.9408 9.9942 9.9942 10.0037 10.0037 10.0497 10.0497 10.0947 10.0947 11.0969 11.0969 11.1827 11.1827 11.4399 11.4399 12.0007 12.0007 12.0307 12.0307 12.0636 12.0636 12.1401 12.1401 12.4368 12.4368 12.9034 12.9034 12.9309 12.9309 13.0529 13.0529 13.4237 13.4237 13.5307 13.5307 13.6197 13.6198 13.6234 13.6234 13.6962 13.6962 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9858 0.9858 0.1126 0.1126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4096 ( 14041 PWs) bands (ev): -49.9572 -49.9572 -49.7999 -49.7999 -49.7999 -49.7999 -49.7894 -49.7894 -49.7166 -49.7166 -49.7166 -49.7166 -25.8412 -25.8412 -25.8356 -25.8356 -25.7735 -25.7735 -25.7246 -25.7246 -25.7109 -25.7109 -25.3881 -25.3881 -23.6251 -23.6251 -23.4949 -23.4949 -23.4882 -23.4882 -23.4038 -23.4038 -23.3158 -23.3158 -23.2414 -23.2414 -23.1578 -23.1578 -23.1214 -23.1214 -22.8706 -22.8706 -22.8519 -22.8519 -22.7973 -22.7973 -22.7806 -22.7806 -4.7838 -4.7838 -4.7818 -4.7818 -4.6686 -4.6686 -4.6628 -4.6628 -4.0127 -4.0127 -4.0078 -4.0078 -3.8566 -3.8566 -3.8433 -3.8433 -3.8079 -3.8079 -3.8065 -3.8065 -1.7756 -1.7756 -0.8785 -0.8785 -0.8283 -0.8283 -0.8238 -0.8238 -0.7410 -0.7410 -0.7121 -0.7121 3.8266 3.8266 3.8429 3.8429 5.5075 5.5075 5.6770 5.6770 5.7523 5.7523 5.8041 5.8041 6.2918 6.2918 6.5597 6.5597 6.7746 6.7746 6.9504 6.9504 6.9525 6.9525 7.1334 7.1334 7.1894 7.1894 7.2876 7.2876 7.5299 7.5299 7.5339 7.5339 7.5344 7.5344 8.3530 8.3530 8.3767 8.3767 8.5584 8.5584 8.8848 8.8848 9.1029 9.1029 9.1781 9.1781 9.1891 9.1891 9.4609 9.4609 9.5430 9.5430 9.6342 9.6342 9.7425 9.7425 9.7568 9.7568 9.8335 9.8335 9.9945 9.9945 10.2347 10.2347 11.2342 11.2342 11.5677 11.5677 11.5692 11.5692 11.6681 11.6681 11.7548 11.7548 12.0378 12.0378 12.0757 12.0757 12.1139 12.1139 12.1702 12.1702 12.7257 12.7257 12.7530 12.7530 13.0309 13.0309 13.5957 13.5957 13.6831 13.6831 13.7027 13.7027 13.7102 13.7102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8192 ( 14060 PWs) bands (ev): -49.9060 -49.9060 -49.8417 -49.8417 -49.7742 -49.7742 -49.7742 -49.7742 -49.7424 -49.7424 -49.7424 -49.7424 -25.8191 -25.8191 -25.8073 -25.8073 -25.7686 -25.7686 -25.7640 -25.7640 -25.6526 -25.6526 -25.5058 -25.5058 -23.6043 -23.6043 -23.5701 -23.5701 -23.4428 -23.4428 -23.3498 -23.3498 -23.3119 -23.3119 -23.2224 -23.2224 -23.1176 -23.1176 -22.9941 -22.9941 -22.9511 -22.9511 -22.8892 -22.8892 -22.8470 -22.8470 -22.8037 -22.8037 -4.7825 -4.7825 -4.7817 -4.7817 -4.6651 -4.6651 -4.6631 -4.6631 -4.0090 -4.0090 -4.0073 -4.0073 -3.8496 -3.8496 -3.8448 -3.8448 -3.8102 -3.8102 -3.8094 -3.8094 -1.4192 -1.4192 -1.0804 -1.0804 -0.6927 -0.6927 -0.6822 -0.6822 -0.6656 -0.6656 -0.6463 -0.6463 4.0850 4.0850 4.1497 4.1497 5.2826 5.2826 5.3989 5.3989 5.4091 5.4091 5.5532 5.5532 5.9336 5.9336 6.0998 6.0998 6.8022 6.8022 6.8041 6.8041 7.1225 7.1225 7.1246 7.1246 7.3022 7.3022 7.3586 7.3586 7.5482 7.5482 7.7942 7.7942 7.9896 7.9896 8.3164 8.3164 8.5492 8.5492 8.6758 8.6758 8.7729 8.7729 8.7955 8.7955 8.8268 8.8268 9.0045 9.0045 9.0356 9.0356 9.0487 9.0487 9.2563 9.2563 9.2919 9.2919 9.4991 9.4991 9.5299 9.5299 9.7665 9.7665 10.1538 10.1538 11.0999 11.0999 11.1299 11.1299 11.9138 11.9138 11.9400 11.9400 12.1795 12.1795 12.2021 12.2021 12.2597 12.2597 12.3908 12.3908 12.4076 12.4076 12.4653 12.4653 12.5439 12.5439 12.5718 12.5718 12.5839 12.5839 13.1926 13.1926 13.6175 13.6175 13.7214 13.7214 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9824 0.9824 0.8602 0.8602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14066 PWs) bands (ev): -49.9767 -49.9767 -49.8098 -49.8098 -49.8098 -49.8098 -49.7694 -49.7694 -49.7069 -49.7069 -49.7068 -49.7068 -25.8447 -25.8447 -25.8436 -25.8436 -25.8211 -25.8211 -25.7091 -25.7091 -25.6852 -25.6852 -25.3434 -25.3434 -23.6416 -23.6416 -23.4904 -23.4904 -23.4461 -23.4461 -23.3967 -23.3967 -23.3618 -23.3618 -23.2896 -23.2896 -23.1857 -23.1857 -23.1346 -23.1346 -22.8530 -22.8530 -22.8396 -22.8396 -22.8238 -22.8238 -22.7142 -22.7142 -4.7845 -4.7845 -4.7829 -4.7829 -4.6682 -4.6682 -4.6642 -4.6642 -4.0147 -4.0147 -4.0105 -4.0105 -3.8546 -3.8546 -3.8456 -3.8456 -3.8058 -3.8058 -3.8057 -3.8057 -1.7571 -1.7571 -1.2918 -1.2918 -1.0643 -1.0643 -0.8126 -0.8126 -0.6546 -0.6546 -0.5602 -0.5602 3.9594 3.9594 4.0081 4.0081 5.3287 5.3287 5.5326 5.5326 5.6759 5.6759 5.9510 5.9510 6.0722 6.0722 6.4749 6.4749 6.8785 6.8785 7.0332 7.0332 7.1471 7.1471 7.2279 7.2279 7.2447 7.2447 7.3102 7.3102 7.3649 7.3649 7.5934 7.5934 8.1409 8.1409 8.3626 8.3626 8.5245 8.5245 8.6669 8.6669 8.7671 8.7671 8.8840 8.8840 9.0276 9.0276 9.4410 9.4410 9.5320 9.5320 9.6712 9.6712 9.7338 9.7338 9.9427 9.9427 10.0202 10.0202 10.0233 10.0233 10.2621 10.2621 10.6859 10.6859 11.0184 11.0184 11.1985 11.1985 11.6102 11.6102 11.9029 11.9029 11.9903 11.9903 12.1854 12.1854 12.3252 12.3252 12.4448 12.4448 12.6553 12.6553 12.7314 12.7314 12.9284 12.9284 13.1962 13.1962 13.3302 13.3302 13.4454 13.4454 13.5921 13.5921 13.7577 13.7577 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0382 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4096 ( 14051 PWs) bands (ev): -49.9572 -49.9572 -49.7999 -49.7999 -49.7999 -49.7999 -49.7894 -49.7894 -49.7167 -49.7167 -49.7166 -49.7166 -25.8412 -25.8412 -25.8356 -25.8356 -25.7735 -25.7735 -25.7246 -25.7246 -25.7109 -25.7109 -25.3881 -25.3881 -23.6251 -23.6251 -23.4949 -23.4949 -23.4882 -23.4882 -23.4038 -23.4038 -23.3159 -23.3159 -23.2414 -23.2414 -23.1578 -23.1578 -23.1214 -23.1214 -22.8707 -22.8707 -22.8519 -22.8519 -22.7973 -22.7973 -22.7806 -22.7806 -4.7839 -4.7839 -4.7824 -4.7824 -4.6667 -4.6667 -4.6636 -4.6636 -4.0127 -4.0127 -4.0095 -4.0095 -3.8522 -3.8522 -3.8450 -3.8450 -3.8081 -3.8081 -3.8065 -3.8065 -1.6114 -1.6114 -1.1857 -1.1857 -0.9696 -0.9696 -0.8160 -0.8160 -0.6726 -0.6726 -0.5638 -0.5638 4.0735 4.0735 4.1277 4.1277 5.3861 5.3861 5.5981 5.5981 5.7175 5.7175 6.0006 6.0006 6.1867 6.1867 6.4361 6.4361 6.5367 6.5367 6.6632 6.6632 6.7545 6.7545 6.8924 6.8924 7.1418 7.1418 7.3190 7.3190 7.4656 7.4656 7.6199 7.6199 7.7894 7.7894 8.2588 8.2588 8.3918 8.3918 8.7032 8.7032 9.0221 9.0221 9.1576 9.1576 9.2293 9.2293 9.2855 9.2855 9.3426 9.3426 9.4387 9.4387 9.5675 9.5675 9.6618 9.6618 9.7880 9.7880 9.8808 9.8808 10.0352 10.0352 10.7422 10.7422 10.9697 10.9697 11.4322 11.4322 11.6148 11.6148 11.7095 11.7095 11.9719 11.9719 12.0480 12.0480 12.1900 12.1900 12.3518 12.3518 12.4872 12.4872 12.6915 12.6915 12.8078 12.8078 12.9982 12.9982 13.3563 13.3563 13.4802 13.4802 13.7504 13.7504 13.8616 13.8616 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 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 0.0000 0.0000 k = 0.0000 0.3849 0.8192 ( 14052 PWs) bands (ev): -49.9059 -49.9059 -49.8417 -49.8417 -49.7742 -49.7742 -49.7742 -49.7742 -49.7424 -49.7424 -49.7423 -49.7423 -25.8190 -25.8190 -25.8072 -25.8072 -25.7686 -25.7686 -25.7640 -25.7640 -25.6526 -25.6526 -25.5057 -25.5057 -23.6043 -23.6043 -23.5701 -23.5701 -23.4428 -23.4428 -23.3498 -23.3498 -23.3119 -23.3119 -23.2224 -23.2224 -23.1176 -23.1176 -22.9941 -22.9941 -22.9511 -22.9511 -22.8893 -22.8893 -22.8470 -22.8470 -22.8037 -22.8037 -4.7827 -4.7827 -4.7821 -4.7821 -4.6642 -4.6642 -4.6631 -4.6631 -4.0093 -4.0093 -4.0082 -4.0082 -3.8476 -3.8476 -3.8450 -3.8450 -3.8102 -3.8102 -3.8093 -3.8093 -1.2844 -1.2844 -1.0395 -1.0395 -0.8585 -0.8585 -0.7648 -0.7648 -0.7123 -0.7123 -0.6038 -0.6038 4.2707 4.2707 4.3271 4.3271 5.3617 5.3617 5.4758 5.4758 5.6495 5.6495 5.8402 5.8402 5.9095 5.9095 6.0806 6.0806 6.4156 6.4156 6.4881 6.4881 6.6701 6.6701 6.8035 6.8035 7.3038 7.3038 7.5396 7.5396 7.6277 7.6277 7.7260 7.7260 7.9764 7.9764 8.1044 8.1044 8.2987 8.2987 8.6123 8.6123 8.6741 8.6741 8.7987 8.7987 8.8886 8.8886 8.9842 8.9842 9.0135 9.0135 9.0387 9.0387 9.2198 9.2198 9.2934 9.2934 9.3912 9.3912 9.5759 9.5759 10.3227 10.3227 10.7491 10.7491 11.0660 11.0660 11.4262 11.4262 11.7832 11.7832 11.9887 11.9887 12.0720 12.0720 12.1591 12.1591 12.2350 12.2350 12.3532 12.3532 12.4058 12.4058 12.4901 12.4901 12.6574 12.6574 12.7684 12.7684 12.9003 12.9003 13.0908 13.0908 13.4154 13.4154 13.8055 13.8056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14040 PWs) bands (ev): -49.9766 -49.9766 -49.8097 -49.8097 -49.8097 -49.8097 -49.7694 -49.7694 -49.7068 -49.7068 -49.7068 -49.7068 -25.8447 -25.8447 -25.8436 -25.8436 -25.8211 -25.8211 -25.7090 -25.7090 -25.6851 -25.6851 -25.3434 -25.3434 -23.6416 -23.6416 -23.4904 -23.4904 -23.4461 -23.4461 -23.3967 -23.3967 -23.3618 -23.3618 -23.2896 -23.2896 -23.1857 -23.1857 -23.1346 -23.1346 -22.8530 -22.8530 -22.8396 -22.8396 -22.8239 -22.8239 -22.7141 -22.7141 -4.7845 -4.7845 -4.7831 -4.7831 -4.6658 -4.6658 -4.6658 -4.6658 -4.0148 -4.0148 -4.0112 -4.0112 -3.8493 -3.8493 -3.8491 -3.8491 -3.8061 -3.8061 -3.8054 -3.8054 -1.5174 -1.5174 -1.4019 -1.4019 -1.3848 -1.3848 -0.6565 -0.6565 -0.6020 -0.6020 -0.6002 -0.6002 4.1465 4.1465 4.1948 4.1948 4.9979 4.9979 5.5908 5.5908 5.8437 5.8437 5.8600 5.8600 6.1194 6.1194 6.4882 6.4882 6.6183 6.6183 6.6554 6.6554 7.0128 7.0128 7.0327 7.0327 7.3008 7.3008 7.3491 7.3491 7.3697 7.3697 7.9180 7.9180 8.0541 8.0541 8.2636 8.2636 8.5310 8.5310 8.9113 8.9113 8.9228 8.9228 8.9667 8.9667 9.0417 9.0417 9.3748 9.3748 9.6538 9.6538 9.7281 9.7281 9.9360 9.9360 9.9423 9.9423 9.9568 9.9568 10.0218 10.0218 10.1932 10.1932 10.7863 10.7863 10.8959 10.8959 11.5861 11.5861 11.5926 11.5926 11.9125 11.9125 11.9968 11.9968 12.2432 12.2432 12.3038 12.3038 12.3408 12.3408 12.3652 12.3652 12.3702 12.3702 12.8009 12.8009 13.0749 13.0749 13.2136 13.2136 13.5454 13.5454 13.7670 13.7670 13.7739 13.7739 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 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 0.0000 0.0000 k = 0.3333 0.5774 0.4096 ( 14094 PWs) bands (ev): -49.9573 -49.9573 -49.8001 -49.8001 -49.8000 -49.8000 -49.7895 -49.7895 -49.7167 -49.7167 -49.7167 -49.7167 -25.8412 -25.8412 -25.8356 -25.8356 -25.7735 -25.7735 -25.7247 -25.7247 -25.7110 -25.7110 -25.3881 -25.3881 -23.6252 -23.6252 -23.4949 -23.4949 -23.4883 -23.4883 -23.4038 -23.4038 -23.3159 -23.3159 -23.2415 -23.2415 -23.1579 -23.1579 -23.1215 -23.1215 -22.8707 -22.8707 -22.8520 -22.8520 -22.7974 -22.7974 -22.7806 -22.7806 -4.7842 -4.7842 -4.7827 -4.7827 -4.6650 -4.6650 -4.6650 -4.6650 -4.0132 -4.0132 -4.0100 -4.0100 -3.8481 -3.8481 -3.8478 -3.8478 -3.8083 -3.8083 -3.8066 -3.8066 -1.3735 -1.3735 -1.2910 -1.2910 -1.2774 -1.2774 -0.6923 -0.6923 -0.6074 -0.6074 -0.6050 -0.6050 4.2413 4.2413 4.2884 4.2884 5.1580 5.1580 5.6005 5.6005 5.8920 5.8920 5.9713 5.9713 6.2354 6.2354 6.3456 6.3456 6.4518 6.4518 6.6610 6.6610 6.8228 6.8228 6.8487 6.8487 6.9503 6.9503 7.0936 7.0936 7.0987 7.0987 7.6620 7.6620 8.1837 8.1837 8.2219 8.2219 8.3303 8.3303 8.8118 8.8118 9.1385 9.1385 9.1718 9.1718 9.3109 9.3109 9.3251 9.3251 9.3509 9.3509 9.4598 9.4598 9.4667 9.4667 9.6574 9.6574 9.8530 9.8530 9.8668 9.8668 9.9234 9.9234 10.9074 10.9074 10.9190 10.9190 11.5575 11.5575 11.5660 11.5660 11.7952 11.7952 11.8365 11.8365 12.1592 12.1592 12.3038 12.3038 12.3229 12.3229 12.5250 12.5250 12.7490 12.7490 12.7746 12.7746 13.0007 13.0007 13.0784 13.0784 13.7290 13.7290 13.7381 13.7381 13.7980 13.7980 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 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 0.0000 0.0000 k = 0.3333 0.5774 0.8192 ( 14097 PWs) bands (ev): -49.9060 -49.9060 -49.8418 -49.8418 -49.7744 -49.7744 -49.7743 -49.7743 -49.7425 -49.7425 -49.7425 -49.7425 -25.8191 -25.8191 -25.8073 -25.8073 -25.7687 -25.7687 -25.7640 -25.7640 -25.6526 -25.6526 -25.5058 -25.5058 -23.6044 -23.6044 -23.5701 -23.5701 -23.4429 -23.4429 -23.3499 -23.3499 -23.3119 -23.3119 -23.2224 -23.2224 -23.1176 -23.1176 -22.9942 -22.9942 -22.9511 -22.9511 -22.8893 -22.8893 -22.8470 -22.8470 -22.8037 -22.8037 -4.7832 -4.7832 -4.7820 -4.7820 -4.6636 -4.6636 -4.6635 -4.6635 -4.0106 -4.0106 -4.0078 -4.0078 -3.8461 -3.8461 -3.8456 -3.8456 -3.8103 -3.8103 -3.8094 -3.8093 -1.0704 -1.0704 -1.0597 -1.0597 -1.0581 -1.0581 -0.8133 -0.8133 -0.6563 -0.6563 -0.6433 -0.6433 4.4017 4.4017 4.4441 4.4441 5.5117 5.5117 5.5138 5.5138 5.5620 5.5620 5.6905 5.6905 6.1158 6.1158 6.1391 6.1391 6.1919 6.1919 6.5043 6.5043 6.6468 6.6468 6.7281 6.7281 7.1665 7.1665 7.5020 7.5020 7.5236 7.5236 7.6552 7.6552 8.0126 8.0126 8.0979 8.0979 8.1650 8.1650 8.5500 8.5500 8.5731 8.5731 8.7155 8.7155 8.9049 8.9049 8.9325 8.9325 9.0134 9.0134 9.0928 9.0928 9.2445 9.2445 9.3154 9.3154 9.4902 9.4902 9.5660 9.5660 10.5784 10.5784 10.9680 10.9680 11.0291 11.0291 11.5918 11.5919 11.5942 11.5942 11.8040 11.8040 12.1742 12.1742 12.2751 12.2751 12.2948 12.2948 12.4093 12.4093 12.4296 12.4296 12.5719 12.5719 12.8107 12.8107 12.9200 12.9200 12.9993 12.9993 13.1766 13.1766 13.6167 13.6167 13.7022 13.7022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1546 ev ! total energy = -1288.90151864 Ry Harris-Foulkes estimate = -1288.90151864 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -922.61258977 Ry hartree contribution = 528.49599723 Ry xc contribution = -310.11157087 Ry ewald contribution = -584.67324113 Ry smearing contrib. (-TS) = -0.00011410 Ry convergence has been achieved in 11 iterations Writing output data file InxTeMox3.save init_run : 9.58s CPU 6.09s WALL ( 1 calls) electrons : 248.63s CPU 186.97s WALL ( 1 calls) Called by init_run: wfcinit : 7.26s CPU 4.74s WALL ( 1 calls) potinit : 0.32s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 192.69s CPU 157.55s WALL ( 11 calls) sum_band : 46.56s CPU 24.41s WALL ( 11 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.34s CPU 0.18s WALL ( 12 calls) newd : 9.12s CPU 4.83s WALL ( 12 calls) mix_rho : 0.39s CPU 0.21s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.19s WALL ( 207 calls) cegterg : 186.69s CPU 154.44s WALL ( 99 calls) Called by sum_band: sum_band:bec : 5.68s CPU 2.91s WALL ( 99 calls) addusdens : 2.64s CPU 1.59s WALL ( 11 calls) Called by *egterg: h_psi : 128.69s CPU 94.84s WALL ( 492 calls) s_psi : 8.18s CPU 7.97s WALL ( 492 calls) g_psi : 0.10s CPU 0.08s WALL ( 384 calls) cdiaghg : 41.93s CPU 42.13s WALL ( 483 calls) cegterg:over : 5.64s CPU 5.61s WALL ( 384 calls) cegterg:upda : 3.77s CPU 3.72s WALL ( 384 calls) cegterg:last : 1.30s CPU 1.32s WALL ( 99 calls) cdiaghg:chol : 1.55s CPU 1.64s WALL ( 483 calls) cdiaghg:inve : 1.36s CPU 1.34s WALL ( 483 calls) cdiaghg:para : 2.98s CPU 3.12s WALL ( 966 calls) Called by h_psi: h_psi:vloc : 113.28s CPU 80.99s WALL ( 492 calls) h_psi:vnl : 15.29s CPU 13.74s WALL ( 492 calls) add_vuspsi : 7.62s CPU 7.00s WALL ( 492 calls) General routines calbec : 13.28s CPU 9.59s WALL ( 591 calls) fft : 1.09s CPU 0.60s WALL ( 356 calls) ffts : 0.22s CPU 0.11s WALL ( 92 calls) fftw : 140.40s CPU 94.49s WALL ( 231556 calls) interpolate : 0.40s CPU 0.21s WALL ( 92 calls) Parallel routines fft_scatter : 96.60s CPU 69.96s WALL ( 232004 calls) PWSCF : 4m27.59s CPU 3m25.81s WALL This run was terminated on: 18:54:46 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=