Program PWSCF v.5.4.0 starts on 28Mar2017 at 18:51:12 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 91 59 16 2942 1537 224 Max 92 60 17 2944 1560 227 Sum 6565 4267 1189 211885 111465 16257 bravais-lattice index = 14 lattice parameter (alat) = 17.6236 a.u. unit-cell volume = 2333.0855 (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)= 17.623585 celldm(2)= 1.000000 celldm(3)= 0.492172 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 0.492172 ) 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 2.031808 ) 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 ) ( -0.2460862 ) 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 ) ( -0.2460862 ) 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 ) ( -0.2460862 ) 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 ) ( -0.2460862 ) 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 ) ( -0.2460862 ) 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 ) ( -0.2460862 ) 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 0.4063617), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8127233), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4063617), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8127233), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4063617), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8127233), 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: 211885 G-vectors FFT dimensions: ( 100, 100, 50) Smooth grid: 111465 G-vectors FFT dimensions: ( 80, 80, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 404, 176) NL pseudopotentials 1.47 Mb ( 202, 476) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 2943) G-vector shells 0.01 Mb ( 1442) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.34 Mb ( 404, 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 9.1 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 = 2.6 total cpu time spent up to now is 22.9 secs total energy = -1280.48115280 Ry Harris-Foulkes estimate = -1290.30742756 Ry estimated scf accuracy < 11.24041052 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-03, avg # of iterations = 5.1 total cpu time spent up to now is 44.7 secs total energy = -1270.28911678 Ry Harris-Foulkes estimate = -1328.44690584 Ry estimated scf accuracy < 274.70046495 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-03, avg # of iterations = 5.4 total cpu time spent up to now is 69.1 secs total energy = -1289.18205073 Ry Harris-Foulkes estimate = -1289.48075868 Ry estimated scf accuracy < 1.11214263 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.3 secs total energy = -1289.17909939 Ry Harris-Foulkes estimate = -1289.25798838 Ry estimated scf accuracy < 0.22294100 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 4.6 total cpu time spent up to now is 95.8 secs total energy = -1289.22348609 Ry Harris-Foulkes estimate = -1289.22897122 Ry estimated scf accuracy < 0.01384123 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-06, avg # of iterations = 3.8 total cpu time spent up to now is 111.8 secs total energy = -1289.22669252 Ry Harris-Foulkes estimate = -1289.22705948 Ry estimated scf accuracy < 0.00181280 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 4.7 total cpu time spent up to now is 126.7 secs total energy = -1289.22679308 Ry Harris-Foulkes estimate = -1289.22692183 Ry estimated scf accuracy < 0.00051542 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 2.1 total cpu time spent up to now is 139.1 secs total energy = -1289.22680926 Ry Harris-Foulkes estimate = -1289.22683420 Ry estimated scf accuracy < 0.00007458 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 4.2 total cpu time spent up to now is 155.5 secs total energy = -1289.22682993 Ry Harris-Foulkes estimate = -1289.22683254 Ry estimated scf accuracy < 0.00000722 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-09, avg # of iterations = 2.3 total cpu time spent up to now is 168.9 secs total energy = -1289.22683120 Ry Harris-Foulkes estimate = -1289.22683122 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-11, avg # of iterations = 4.9 total cpu time spent up to now is 189.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13903 PWs) bands (ev): -49.9869 -49.9869 -49.8101 -49.8101 -49.8101 -49.8101 -49.7777 -49.7777 -49.7062 -49.7062 -49.7062 -49.7062 -25.8518 -25.8518 -25.8510 -25.8510 -25.8222 -25.8222 -25.7195 -25.7195 -25.6935 -25.6935 -25.3368 -25.3368 -23.6535 -23.6535 -23.5058 -23.5058 -23.4529 -23.4529 -23.4074 -23.4074 -23.3714 -23.3714 -23.2853 -23.2853 -23.1827 -23.1827 -23.1330 -23.1330 -22.8370 -22.8370 -22.8335 -22.8335 -22.8062 -22.8062 -22.7069 -22.7069 -4.0863 -4.0863 -4.0859 -4.0859 -4.0805 -4.0805 -4.0793 -4.0793 -3.2333 -3.2333 -3.2328 -3.2328 -3.2277 -3.2277 -3.2266 -3.2266 -3.2261 -3.2261 -3.2239 -3.2239 -1.5839 -1.5839 -0.6291 -0.6291 -0.6138 -0.6138 -0.4519 -0.4519 -0.4316 -0.4316 -0.2737 -0.2737 4.4934 4.4934 4.6284 4.6284 5.7313 5.7313 5.9220 5.9220 5.9937 5.9937 6.7166 6.7166 6.8325 6.8325 6.8603 6.8603 7.2780 7.2780 7.2906 7.2906 7.3016 7.3016 7.3856 7.3856 7.4297 7.4297 7.4379 7.4379 7.7600 7.7600 8.0376 8.0376 8.2626 8.2626 8.3330 8.3330 8.5021 8.5021 8.5635 8.5635 8.6151 8.6151 8.8951 8.8951 8.9860 8.9860 9.5848 9.5848 9.6066 9.6066 9.8896 9.8896 9.8928 9.8928 9.9035 9.9035 9.9344 9.9344 9.9771 9.9771 10.0174 10.0174 10.0820 10.0820 10.2280 10.2280 11.4981 11.4981 11.6339 11.6339 11.8463 11.8463 11.8952 11.8952 11.9415 11.9415 11.9866 11.9866 12.6839 12.6839 13.1607 13.1607 13.2656 13.2656 13.2716 13.2716 13.6178 13.6178 13.7126 13.7126 13.7226 13.7226 13.8106 13.8106 13.8383 13.8385 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 0.0000 0.4064 ( 13933 PWs) bands (ev): -49.9673 -49.9673 -49.8003 -49.8003 -49.8003 -49.8003 -49.7979 -49.7979 -49.7162 -49.7162 -49.7162 -49.7162 -25.8485 -25.8485 -25.8433 -25.8433 -25.7736 -25.7736 -25.7348 -25.7348 -25.7192 -25.7192 -25.3822 -25.3822 -23.6380 -23.6380 -23.5060 -23.5060 -23.4982 -23.4982 -23.4096 -23.4096 -23.3259 -23.3259 -23.2375 -23.2375 -23.1573 -23.1573 -23.1204 -23.1204 -22.8519 -22.8519 -22.8464 -22.8464 -22.7822 -22.7822 -22.7746 -22.7746 -4.0865 -4.0865 -4.0863 -4.0863 -4.0816 -4.0816 -4.0786 -4.0786 -3.2335 -3.2334 -3.2327 -3.2327 -3.2319 -3.2319 -3.2289 -3.2289 -3.2242 -3.2242 -3.2225 -3.2225 -1.4041 -1.4041 -0.5336 -0.5336 -0.5204 -0.5204 -0.3970 -0.3970 -0.3820 -0.3820 -0.3487 -0.3487 4.7599 4.7599 4.8029 4.8029 5.7870 5.7870 5.9799 5.9799 6.0980 6.0980 6.1922 6.1922 6.4302 6.4302 6.4629 6.4629 6.6959 6.6959 7.1037 7.1037 7.1256 7.1256 7.4500 7.4500 7.5813 7.5813 7.6074 7.6074 7.6443 7.6443 7.8120 7.8120 7.8499 7.8499 8.4491 8.4491 8.4949 8.4949 8.5911 8.5911 9.0026 9.0026 9.0990 9.0990 9.2535 9.2535 9.2795 9.2795 9.5492 9.5492 9.5650 9.5650 9.6819 9.6819 9.7361 9.7361 9.8252 9.8252 9.9063 9.9063 10.0431 10.0431 10.0924 10.0924 10.5313 10.5313 11.5470 11.5470 11.6503 11.6503 11.7350 11.7350 11.8214 11.8214 11.9832 11.9832 12.0169 12.0169 12.2370 12.2370 12.3092 12.3092 13.0926 13.0926 13.1021 13.1021 13.1135 13.1135 13.5053 13.5053 13.6583 13.6583 13.7734 13.7734 13.9658 13.9658 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 0.0000 0.8127 ( 13970 PWs) bands (ev): -49.9157 -49.9157 -49.8508 -49.8508 -49.7743 -49.7743 -49.7743 -49.7743 -49.7423 -49.7423 -49.7423 -49.7423 -25.8267 -25.8267 -25.8157 -25.8157 -25.7765 -25.7765 -25.7732 -25.7732 -25.6507 -25.6507 -25.5016 -25.5016 -23.6169 -23.6169 -23.5807 -23.5807 -23.4507 -23.4507 -23.3586 -23.3586 -23.3152 -23.3152 -23.2233 -23.2233 -23.1138 -23.1138 -22.9938 -22.9938 -22.9458 -22.9458 -22.8872 -22.8872 -22.8294 -22.8294 -22.7884 -22.7884 -4.0872 -4.0872 -4.0870 -4.0870 -4.0813 -4.0813 -4.0795 -4.0795 -3.2401 -3.2401 -3.2373 -3.2373 -3.2301 -3.2301 -3.2296 -3.2296 -3.2208 -3.2208 -3.2206 -3.2206 -0.9831 -0.9831 -0.5819 -0.5819 -0.3569 -0.3569 -0.3499 -0.3499 -0.3085 -0.3085 -0.3051 -0.3051 5.1330 5.1330 5.2365 5.2365 5.5039 5.5039 5.5884 5.5884 5.6030 5.6030 5.6783 5.6783 6.0646 6.0646 6.0946 6.0946 6.9756 6.9756 7.1083 7.1083 7.1785 7.1785 7.2077 7.2077 7.6278 7.6278 7.7224 7.7224 7.8632 7.8632 8.0388 8.0388 8.2528 8.2528 8.2863 8.2863 8.4393 8.4393 8.4628 8.4628 8.7776 8.7776 8.8475 8.8475 9.0087 9.0087 9.0431 9.0431 9.0690 9.0690 9.2318 9.2318 9.2554 9.2554 9.3655 9.3655 9.3885 9.3885 9.6683 9.6683 9.7810 9.7810 10.0129 10.0129 10.6594 10.6594 11.6162 11.6162 12.0267 12.0267 12.0480 12.0480 12.1396 12.1396 12.3144 12.3144 12.3552 12.3552 12.5240 12.5240 12.6183 12.6183 12.6281 12.6281 12.7144 12.7144 13.0494 13.0494 13.0604 13.0604 13.1236 13.1236 13.6038 13.6038 13.6723 13.6724 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 0.3849-0.0000 ( 13942 PWs) bands (ev): -49.9869 -49.9869 -49.8102 -49.8102 -49.8101 -49.8101 -49.7778 -49.7778 -49.7064 -49.7064 -49.7063 -49.7063 -25.8519 -25.8519 -25.8510 -25.8510 -25.8222 -25.8222 -25.7195 -25.7195 -25.6935 -25.6935 -25.3368 -25.3368 -23.6535 -23.6535 -23.5059 -23.5059 -23.4529 -23.4529 -23.4074 -23.4074 -23.3715 -23.3715 -23.2854 -23.2854 -23.1827 -23.1827 -23.1331 -23.1331 -22.8370 -22.8370 -22.8335 -22.8335 -22.8062 -22.8062 -22.7069 -22.7069 -4.0862 -4.0862 -4.0862 -4.0862 -4.0803 -4.0803 -4.0796 -4.0796 -3.2334 -3.2334 -3.2329 -3.2329 -3.2281 -3.2281 -3.2271 -3.2271 -3.2250 -3.2250 -3.2237 -3.2237 -1.4338 -1.4338 -0.9366 -0.9366 -0.7703 -0.7703 -0.3633 -0.3633 -0.3343 -0.3343 -0.1708 -0.1708 4.7560 4.7560 4.9041 4.9041 5.7479 5.7479 6.0004 6.0004 6.0831 6.0831 6.2000 6.2000 6.3767 6.3767 6.8070 6.8070 7.1441 7.1441 7.2036 7.2036 7.2839 7.2839 7.3085 7.3085 7.3427 7.3427 7.4426 7.4426 7.6500 7.6500 7.8279 7.8279 8.3349 8.3349 8.4330 8.4330 8.5441 8.5441 8.6298 8.6298 8.8374 8.8374 8.8833 8.8833 8.9855 8.9855 9.6486 9.6486 9.7169 9.7169 9.8171 9.8171 9.9367 9.9367 10.0176 10.0176 10.0450 10.0450 10.1647 10.1647 10.2159 10.2159 10.3415 10.3415 10.5171 10.5171 11.4885 11.4885 11.5673 11.5673 11.8625 11.8625 11.9396 11.9396 12.0559 12.0559 12.2169 12.2169 12.5229 12.5229 12.8578 12.8578 12.9086 12.9086 12.9590 12.9590 13.1857 13.1857 13.3060 13.3060 13.4543 13.4543 13.6240 13.6240 13.7262 13.7262 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 0.4064 ( 13909 PWs) bands (ev): -49.9671 -49.9671 -49.8002 -49.8002 -49.8001 -49.8001 -49.7980 -49.7980 -49.7162 -49.7162 -49.7162 -49.7162 -25.8485 -25.8485 -25.8433 -25.8433 -25.7736 -25.7736 -25.7347 -25.7347 -25.7191 -25.7191 -25.3821 -25.3821 -23.6380 -23.6380 -23.5060 -23.5060 -23.4982 -23.4982 -23.4096 -23.4096 -23.3259 -23.3259 -23.2375 -23.2375 -23.1573 -23.1573 -23.1204 -23.1204 -22.8519 -22.8519 -22.8463 -22.8463 -22.7822 -22.7822 -22.7746 -22.7746 -4.0865 -4.0865 -4.0864 -4.0864 -4.0814 -4.0814 -4.0785 -4.0785 -3.2349 -3.2349 -3.2321 -3.2321 -3.2310 -3.2310 -3.2288 -3.2288 -3.2240 -3.2240 -3.2226 -3.2226 -1.2626 -1.2626 -0.8070 -0.8070 -0.6619 -0.6619 -0.3705 -0.3705 -0.3238 -0.3238 -0.1875 -0.1875 4.8591 4.8591 5.1304 5.1304 5.7914 5.7914 6.0543 6.0543 6.1621 6.1621 6.2344 6.2344 6.3314 6.3314 6.4661 6.4661 6.6194 6.6194 6.7455 6.7455 6.8762 6.8762 7.0552 7.0552 7.4543 7.4543 7.5415 7.5415 7.6774 7.6774 7.8737 7.8737 8.1947 8.1947 8.4375 8.4375 8.5018 8.5018 8.6538 8.6538 8.9010 8.9010 9.0542 9.0542 9.3294 9.3294 9.3799 9.3799 9.4506 9.4506 9.5696 9.5696 9.6475 9.6475 9.7511 9.7511 9.8839 9.8839 9.9804 9.9804 10.0655 10.0655 10.2883 10.2883 10.3779 10.3779 11.5828 11.5828 11.6939 11.6939 11.8263 11.8263 11.8826 11.8826 12.1802 12.1802 12.2539 12.2539 12.4415 12.4415 12.5242 12.5242 12.7841 12.7841 12.8606 12.8606 13.2219 13.2219 13.4755 13.4755 13.5537 13.5537 13.7421 13.7421 13.8379 13.8379 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 0.8127 ( 13914 PWs) bands (ev): -49.9155 -49.9155 -49.8507 -49.8507 -49.7743 -49.7743 -49.7742 -49.7742 -49.7421 -49.7421 -49.7421 -49.7421 -25.8266 -25.8266 -25.8156 -25.8156 -25.7765 -25.7765 -25.7732 -25.7732 -25.6506 -25.6506 -25.5015 -25.5015 -23.6168 -23.6168 -23.5806 -23.5806 -23.4506 -23.4506 -23.3586 -23.3586 -23.3151 -23.3151 -23.2232 -23.2232 -23.1138 -23.1138 -22.9937 -22.9937 -22.9458 -22.9458 -22.8872 -22.8872 -22.8294 -22.8294 -22.7884 -22.7884 -4.0872 -4.0872 -4.0871 -4.0871 -4.0810 -4.0810 -4.0793 -4.0793 -3.2407 -3.2407 -3.2378 -3.2378 -3.2290 -3.2290 -3.2287 -3.2287 -3.2211 -3.2211 -3.2209 -3.2209 -0.8753 -0.8753 -0.5609 -0.5609 -0.5096 -0.5096 -0.4022 -0.4022 -0.3167 -0.3167 -0.2556 -0.2556 4.9469 4.9469 5.1413 5.1413 5.6025 5.6025 5.6640 5.6640 5.8503 5.8503 6.0858 6.0858 6.2456 6.2456 6.4345 6.4345 6.6809 6.6809 6.8737 6.8737 7.0639 7.0639 7.1593 7.1593 7.4482 7.4482 7.5671 7.5671 7.7792 7.7792 7.9740 7.9740 8.1246 8.1246 8.2020 8.2020 8.3807 8.3807 8.4986 8.4986 8.6393 8.6393 8.8366 8.8366 8.9110 8.9110 9.0068 9.0068 9.0837 9.0837 9.1277 9.1277 9.2764 9.2764 9.3513 9.3513 9.5300 9.5300 9.7427 9.7427 9.8669 9.8669 9.9870 9.9870 10.8030 10.8030 11.8754 11.8754 11.9356 11.9356 12.0548 12.0548 12.0739 12.0739 12.2899 12.2899 12.3350 12.3350 12.3987 12.3987 12.4415 12.4415 12.6553 12.6553 12.9114 12.9114 13.0005 13.0005 13.1854 13.1854 13.2599 13.2599 13.6314 13.6314 13.9019 13.9019 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 0.5774-0.0000 ( 13950 PWs) bands (ev): -49.9869 -49.9869 -49.8102 -49.8102 -49.8102 -49.8102 -49.7778 -49.7778 -49.7064 -49.7064 -49.7063 -49.7063 -25.8519 -25.8519 -25.8510 -25.8510 -25.8222 -25.8222 -25.7195 -25.7195 -25.6936 -25.6936 -25.3368 -25.3368 -23.6535 -23.6535 -23.5059 -23.5059 -23.4529 -23.4529 -23.4075 -23.4075 -23.3715 -23.3715 -23.2854 -23.2854 -23.1828 -23.1828 -23.1331 -23.1331 -22.8370 -22.8370 -22.8335 -22.8335 -22.8062 -22.8062 -22.7069 -22.7069 -4.0862 -4.0862 -4.0861 -4.0861 -4.0801 -4.0801 -4.0798 -4.0798 -3.2333 -3.2333 -3.2331 -3.2331 -3.2290 -3.2290 -3.2262 -3.2262 -3.2252 -3.2252 -3.2235 -3.2235 -1.2899 -1.2899 -0.9976 -0.9976 -0.9821 -0.9821 -0.3678 -0.3678 -0.1996 -0.1996 -0.1823 -0.1823 4.9810 4.9810 5.0467 5.0467 5.4516 5.4516 6.0798 6.0798 6.2194 6.2194 6.2833 6.2833 6.3708 6.3708 6.6890 6.6890 6.9695 6.9695 7.0246 7.0246 7.1517 7.1517 7.1831 7.1831 7.2928 7.2928 7.4156 7.4156 7.4361 7.4361 8.0611 8.0611 8.2254 8.2254 8.3163 8.3163 8.5909 8.5909 8.7758 8.7758 8.9090 8.9090 8.9973 8.9973 9.0085 9.0085 9.6843 9.6843 9.7852 9.7852 9.9366 9.9366 9.9624 9.9624 10.0178 10.0178 10.1269 10.1269 10.1395 10.1395 10.3853 10.3853 10.4286 10.4286 10.6322 10.6322 11.5276 11.5276 11.5484 11.5484 11.8900 11.8900 11.9425 11.9425 12.2969 12.2969 12.4059 12.4059 12.4448 12.4448 12.5439 12.5439 12.6000 12.6000 12.7032 12.7032 13.1419 13.1419 13.2789 13.2789 13.4206 13.4206 13.5215 13.5215 13.5343 13.5343 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 0.4064 ( 13923 PWs) bands (ev): -49.9671 -49.9671 -49.8002 -49.8002 -49.8002 -49.8002 -49.7981 -49.7981 -49.7162 -49.7162 -49.7162 -49.7162 -25.8485 -25.8485 -25.8433 -25.8433 -25.7737 -25.7737 -25.7347 -25.7347 -25.7192 -25.7192 -25.3821 -25.3821 -23.6380 -23.6380 -23.5060 -23.5060 -23.4982 -23.4982 -23.4096 -23.4096 -23.3259 -23.3259 -23.2375 -23.2375 -23.1573 -23.1573 -23.1204 -23.1204 -22.8519 -22.8519 -22.8463 -22.8463 -22.7822 -22.7822 -22.7746 -22.7746 -4.0867 -4.0867 -4.0864 -4.0864 -4.0813 -4.0813 -4.0786 -4.0786 -3.2354 -3.2354 -3.2319 -3.2319 -3.2308 -3.2308 -3.2288 -3.2288 -3.2234 -3.2234 -3.2232 -3.2232 -1.1281 -1.1281 -0.8615 -0.8615 -0.8490 -0.8490 -0.3993 -0.3993 -0.2005 -0.2005 -0.1870 -0.1870 5.0872 5.0872 5.1421 5.1421 5.5928 5.5928 6.0845 6.0845 6.1659 6.1659 6.2425 6.2425 6.4399 6.4399 6.6400 6.6400 6.6870 6.6870 6.8240 6.8240 6.9438 6.9438 6.9588 6.9588 7.0378 7.0378 7.3225 7.3225 7.3706 7.3706 7.7068 7.7068 8.4888 8.4888 8.5073 8.5073 8.5357 8.5357 8.8009 8.8009 8.9094 8.9094 8.9560 8.9560 9.3615 9.3615 9.3777 9.3777 9.4241 9.4241 9.5757 9.5757 9.7085 9.7085 9.7944 9.7944 9.8791 9.8791 9.9152 9.9152 10.2206 10.2206 10.2626 10.2626 10.3252 10.3252 11.7233 11.7233 11.7330 11.7330 11.8872 11.8872 11.9342 11.9342 12.2420 12.2420 12.2976 12.2976 12.3262 12.3262 12.6806 12.6806 12.7705 12.7705 12.8103 12.8103 13.1715 13.1715 13.2676 13.2676 13.6511 13.6511 13.6647 13.6647 13.8324 13.8325 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 0.8127 ( 13938 PWs) bands (ev): -49.9155 -49.9155 -49.8506 -49.8506 -49.7744 -49.7744 -49.7744 -49.7744 -49.7423 -49.7423 -49.7422 -49.7422 -25.8267 -25.8267 -25.8156 -25.8156 -25.7765 -25.7765 -25.7733 -25.7733 -25.6506 -25.6506 -25.5015 -25.5015 -23.6169 -23.6169 -23.5807 -23.5807 -23.4506 -23.4506 -23.3586 -23.3586 -23.3151 -23.3151 -23.2233 -23.2233 -23.1138 -23.1138 -22.9937 -22.9937 -22.9458 -22.9458 -22.8872 -22.8872 -22.8294 -22.8294 -22.7884 -22.7884 -4.0875 -4.0875 -4.0870 -4.0870 -4.0810 -4.0810 -4.0793 -4.0793 -3.2412 -3.2411 -3.2381 -3.2381 -3.2287 -3.2287 -3.2281 -3.2281 -3.2215 -3.2215 -3.2211 -3.2211 -0.7831 -0.7831 -0.5536 -0.5536 -0.5484 -0.5484 -0.5158 -0.5158 -0.2706 -0.2706 -0.2662 -0.2662 5.0109 5.0109 5.0281 5.0281 5.6811 5.6811 5.7269 5.7269 5.8740 5.8740 6.0407 6.0407 6.4882 6.4882 6.5841 6.5841 6.6438 6.6438 6.8039 6.8039 7.0832 7.0832 7.2356 7.2356 7.4270 7.4270 7.5978 7.5978 7.5982 7.5982 7.7986 7.7986 7.9484 7.9484 8.0704 8.0704 8.2191 8.2191 8.5648 8.5648 8.6992 8.6992 8.7659 8.7659 8.9370 8.9370 9.0180 9.0180 9.0530 9.0530 9.1108 9.1108 9.3028 9.3028 9.3387 9.3387 9.5769 9.5769 9.7036 9.7036 9.9359 9.9359 9.9901 9.9901 10.7964 10.7964 11.8809 11.8809 11.9139 11.9139 11.9561 11.9561 12.2372 12.2372 12.2658 12.2658 12.2916 12.2916 12.4320 12.4320 12.4568 12.4568 12.6314 12.6314 13.1276 13.1276 13.2209 13.2209 13.3231 13.3231 13.3631 13.3631 13.7672 13.7672 13.8627 13.8627 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 the Fermi energy is 11.1177 ev ! total energy = -1289.22683126 Ry Harris-Foulkes estimate = -1289.22683126 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -899.95958006 Ry hartree contribution = 517.89198644 Ry xc contribution = -309.67390923 Ry ewald contribution = -597.48532840 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file InxTeMox3.save init_run : 9.00s CPU 5.69s WALL ( 1 calls) electrons : 241.08s CPU 180.71s WALL ( 1 calls) Called by init_run: wfcinit : 6.86s CPU 4.44s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 185.39s CPU 151.42s WALL ( 11 calls) sum_band : 46.24s CPU 24.28s WALL ( 11 calls) v_of_rho : 0.35s CPU 0.18s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.32s CPU 0.17s WALL ( 12 calls) newd : 9.23s CPU 4.81s WALL ( 12 calls) mix_rho : 0.32s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.19s WALL ( 207 calls) cegterg : 179.60s CPU 148.38s WALL ( 99 calls) Called by sum_band: sum_band:bec : 5.78s CPU 2.91s WALL ( 99 calls) addusdens : 2.60s CPU 1.58s WALL ( 11 calls) Called by *egterg: h_psi : 123.01s CPU 90.25s WALL ( 483 calls) s_psi : 8.03s CPU 7.89s WALL ( 483 calls) g_psi : 0.09s CPU 0.08s WALL ( 375 calls) cdiaghg : 40.22s CPU 40.41s WALL ( 474 calls) cegterg:over : 5.78s CPU 5.74s WALL ( 375 calls) cegterg:upda : 3.60s CPU 3.61s WALL ( 375 calls) cegterg:last : 1.34s CPU 1.32s WALL ( 99 calls) cdiaghg:chol : 1.60s CPU 1.64s WALL ( 474 calls) cdiaghg:inve : 1.43s CPU 1.36s WALL ( 474 calls) cdiaghg:para : 2.97s CPU 3.10s WALL ( 948 calls) Called by h_psi: h_psi:vloc : 107.81s CPU 76.46s WALL ( 483 calls) h_psi:vnl : 15.02s CPU 13.65s WALL ( 483 calls) add_vuspsi : 7.60s CPU 6.97s WALL ( 483 calls) General routines calbec : 12.90s CPU 9.47s WALL ( 582 calls) fft : 1.11s CPU 0.60s WALL ( 356 calls) ffts : 0.20s CPU 0.11s WALL ( 92 calls) fftw : 134.88s CPU 89.92s WALL ( 234488 calls) interpolate : 0.43s CPU 0.22s WALL ( 92 calls) Parallel routines fft_scatter : 92.25s CPU 66.01s WALL ( 234936 calls) PWSCF : 4m20.69s CPU 3m18.75s WALL This run was terminated on: 18:54:30 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=