Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:43:53 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), running on 72 processors 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 k-point group (pool) 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 60 16 2981 1562 228 Max 94 61 17 2985 1578 231 Sum 6697 4357 1213 214825 113019 16521 bravais-lattice index = 14 lattice parameter (alat) = 17.7823 a.u. unit-cell volume = 2364.9534 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 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)= 17.782322 celldm(2)= 1.000000 celldm(3)= 0.485654 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 0.485654 ) 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 2.059081 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 Ba 10.00 137.32700 Ba( 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 ) ( -0.2428268 ) 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 ) ( -0.2428268 ) 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 ) ( -0.2428268 ) 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 ) ( 0.2428268 ) 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 ) ( 0.2428268 ) 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 ) ( 0.2428268 ) 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 0.4118162), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8236324), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4118162), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8236324), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4118162), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8236324), 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: 214825 G-vectors FFT dimensions: ( 100, 100, 50) Smooth grid: 113019 G-vectors FFT dimensions: ( 81, 81, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 406, 168) NL pseudopotentials 1.48 Mb ( 203, 478) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 2982) G-vector shells 0.01 Mb ( 1465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.16 Mb ( 406, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.45 Mb ( 478, 2, 168) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 139.95923, renormalised to 140.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 92.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 22.5 secs total energy = -1130.33899105 Ry Harris-Foulkes estimate = -1134.75079242 Ry estimated scf accuracy < 5.17220007 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 5.6 total cpu time spent up to now is 43.9 secs total energy = -1118.72625251 Ry Harris-Foulkes estimate = -1154.81691404 Ry estimated scf accuracy < 218.36920928 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 5.3 total cpu time spent up to now is 64.7 secs total energy = -1134.10907436 Ry Harris-Foulkes estimate = -1134.36109553 Ry estimated scf accuracy < 0.56140819 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 2.3 total cpu time spent up to now is 75.8 secs total energy = -1134.16468391 Ry Harris-Foulkes estimate = -1134.18982504 Ry estimated scf accuracy < 0.12218526 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-05, avg # of iterations = 5.1 total cpu time spent up to now is 88.3 secs total energy = -1134.17083955 Ry Harris-Foulkes estimate = -1134.17451722 Ry estimated scf accuracy < 0.01734201 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 6.3 total cpu time spent up to now is 104.6 secs total energy = -1134.17358469 Ry Harris-Foulkes estimate = -1134.17363988 Ry estimated scf accuracy < 0.00042227 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.7 total cpu time spent up to now is 118.6 secs total energy = -1134.17367228 Ry Harris-Foulkes estimate = -1134.17373198 Ry estimated scf accuracy < 0.00012754 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-08, avg # of iterations = 2.6 total cpu time spent up to now is 131.0 secs total energy = -1134.17369631 Ry Harris-Foulkes estimate = -1134.17369750 Ry estimated scf accuracy < 0.00000232 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 4.3 total cpu time spent up to now is 147.0 secs total energy = -1134.17369759 Ry Harris-Foulkes estimate = -1134.17369758 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.6 total cpu time spent up to now is 159.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14065 PWs) bands (ev): -49.0052 -49.0052 -48.8997 -48.8997 -48.8997 -48.8997 -48.8322 -48.8322 -48.8140 -48.8140 -48.8140 -48.8140 -24.8920 -24.8920 -24.8812 -24.8812 -24.8770 -24.8770 -24.7371 -24.7371 -24.7210 -24.7210 -24.4949 -24.4949 -22.6761 -22.6761 -22.4965 -22.4965 -22.4838 -22.4838 -22.3745 -22.3745 -22.3695 -22.3695 -22.3592 -22.3592 -22.2731 -22.2731 -22.2178 -22.2178 -22.0245 -22.0245 -22.0058 -22.0058 -21.9700 -21.9700 -21.8844 -21.8844 -16.2058 -16.2058 -16.2029 -16.2029 -3.5701 -3.5701 -3.5209 -3.5209 -2.3800 -2.3800 -2.2952 -2.2952 -1.2104 -1.2104 -1.1967 -1.1967 -0.9899 -0.9899 0.2088 0.2088 0.4269 0.4269 0.6592 0.6592 0.8556 0.8556 1.0921 1.0921 5.9202 5.9202 6.6830 6.6830 6.7391 6.7391 6.7513 6.7513 7.0846 7.0846 7.4846 7.4846 7.5263 7.5263 7.5754 7.5754 7.6521 7.6521 7.7265 7.7265 7.8489 7.8489 7.8908 7.8908 7.9056 7.9056 7.9167 7.9167 8.4761 8.4761 9.0314 9.0314 9.1430 9.1430 9.3219 9.3219 9.4246 9.4246 9.8087 9.8087 10.1194 10.1194 10.1953 10.1953 10.2529 10.2529 10.3620 10.3620 10.7139 10.7139 10.8407 10.8407 10.8581 10.8581 10.9218 10.9218 11.1696 11.1696 11.3528 11.3528 11.4323 11.4323 12.2077 12.2077 12.2237 12.2237 12.3896 12.3896 12.7925 12.7925 12.8408 12.8408 12.9046 12.9046 13.0623 13.0623 13.1602 13.1602 13.5836 13.5836 13.8534 13.8534 13.8599 13.8599 13.9830 13.9830 14.0581 14.0581 14.0589 14.0589 14.4434 14.4435 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 0.9999 0.9999 0.9996 0.9996 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4118 ( 14083 PWs) bands (ev): -48.9889 -48.9889 -48.8917 -48.8917 -48.8917 -48.8917 -48.8488 -48.8488 -48.8222 -48.8222 -48.8221 -48.8221 -24.8776 -24.8776 -24.8664 -24.8664 -24.8539 -24.8539 -24.7602 -24.7602 -24.7390 -24.7390 -24.5331 -24.5331 -22.6595 -22.6595 -22.4716 -22.4716 -22.4659 -22.4659 -22.4651 -22.4651 -22.3375 -22.3375 -22.3348 -22.3348 -22.2873 -22.2873 -22.1636 -22.1636 -22.0216 -22.0216 -22.0174 -22.0174 -21.9492 -21.9492 -21.9386 -21.9386 -16.2019 -16.2019 -16.1995 -16.1995 -3.5616 -3.5616 -3.5216 -3.5216 -2.3504 -2.3504 -2.2787 -2.2787 -1.2696 -1.2696 -1.2682 -1.2682 -0.7953 -0.7953 0.1444 0.1444 0.5203 0.5203 0.7553 0.7553 0.8636 0.8636 1.1023 1.1023 6.1906 6.1906 6.7179 6.7179 6.7329 6.7329 6.8664 6.8664 6.8749 6.8749 6.9287 6.9287 7.3485 7.3485 7.5944 7.5944 7.6257 7.6257 7.6556 7.6556 7.6694 7.6694 7.8865 7.8865 7.9711 7.9711 8.2735 8.2735 8.3880 8.3880 8.7211 8.7211 8.9956 8.9956 9.3235 9.3235 9.3393 9.3393 9.7395 9.7395 10.0577 10.0577 10.0593 10.0593 10.4957 10.4957 10.5321 10.5321 10.5610 10.5610 10.5897 10.5897 10.6270 10.6270 10.6400 10.6400 11.0624 11.0624 11.2436 11.2436 11.3381 11.3381 12.3774 12.3774 12.3913 12.3913 12.5327 12.5327 12.6273 12.6273 12.9291 12.9291 13.1396 13.1396 13.1811 13.1811 13.2674 13.2674 13.5023 13.5023 13.7768 13.7768 13.8809 13.8809 13.8878 13.8878 13.9769 13.9769 14.1792 14.1792 14.2027 14.2027 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 0.0331 0.0331 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8236 ( 14096 PWs) bands (ev): -48.9459 -48.9459 -48.8921 -48.8921 -48.8703 -48.8703 -48.8703 -48.8703 -48.8437 -48.8437 -48.8437 -48.8437 -24.8570 -24.8570 -24.8332 -24.8332 -24.8117 -24.8117 -24.7840 -24.7840 -24.7549 -24.7549 -24.6325 -24.6325 -22.6095 -22.6095 -22.5489 -22.5489 -22.4524 -22.4524 -22.3977 -22.3977 -22.3854 -22.3854 -22.3323 -22.3323 -22.2244 -22.2244 -22.0742 -22.0742 -22.0735 -22.0735 -22.0192 -22.0192 -21.9998 -21.9998 -21.9577 -21.9577 -16.1953 -16.1953 -16.1944 -16.1944 -3.5441 -3.5441 -3.5287 -3.5287 -2.2916 -2.2916 -2.2623 -2.2623 -1.3591 -1.3591 -1.3577 -1.3577 -0.3994 -0.3994 -0.0517 -0.0517 0.7213 0.7213 0.8492 0.8492 0.9586 0.9586 1.0885 1.0885 6.2730 6.2730 6.2839 6.2839 6.3709 6.3709 6.3760 6.3760 6.8729 6.8729 7.0063 7.0063 7.1028 7.1028 7.2703 7.2703 7.9584 7.9584 8.0323 8.0323 8.0336 8.0336 8.3381 8.3381 8.4290 8.4290 8.4524 8.4524 8.5202 8.5202 8.6537 8.6537 8.8712 8.8712 9.0082 9.0082 9.0545 9.0545 9.7082 9.7082 9.7758 9.7758 9.9346 9.9346 10.0082 10.0082 10.0422 10.0422 10.1554 10.1554 10.1878 10.1878 10.2455 10.2455 10.2833 10.2833 10.5313 10.5313 10.6725 10.6725 11.4916 11.4916 12.7304 12.7304 12.7528 12.7529 12.7890 12.7890 12.7926 12.7926 12.8926 12.8926 12.9065 12.9065 13.1148 13.1148 13.4359 13.4359 13.4796 13.4796 13.6002 13.6002 13.8353 13.8353 13.8586 13.8586 13.8842 13.8842 14.1043 14.1043 14.1211 14.1211 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14138 PWs) bands (ev): -49.0054 -49.0054 -48.9000 -48.9000 -48.8999 -48.8999 -48.8323 -48.8323 -48.8142 -48.8142 -48.8141 -48.8141 -24.8921 -24.8921 -24.8813 -24.8813 -24.8770 -24.8770 -24.7372 -24.7372 -24.7211 -24.7211 -24.4950 -24.4950 -22.6762 -22.6762 -22.4966 -22.4966 -22.4838 -22.4838 -22.3746 -22.3746 -22.3696 -22.3696 -22.3593 -22.3593 -22.2732 -22.2732 -22.2178 -22.2178 -22.0245 -22.0245 -22.0058 -22.0058 -21.9700 -21.9700 -21.8844 -21.8844 -16.2051 -16.2051 -16.2035 -16.2035 -3.5668 -3.5668 -3.5419 -3.5419 -2.3791 -2.3791 -2.3454 -2.3454 -1.2222 -1.2222 -1.2143 -1.2143 -0.6032 -0.6032 0.0780 0.0780 0.3799 0.3799 0.5672 0.5672 0.8484 0.8484 0.9856 0.9856 6.2611 6.2611 6.4589 6.4589 6.6198 6.6198 6.9504 6.9504 7.0515 7.0515 7.1671 7.1671 7.3350 7.3350 7.5402 7.5402 7.7479 7.7479 7.8031 7.8031 7.9327 7.9327 7.9860 7.9860 8.0599 8.0599 8.4412 8.4412 8.4923 8.4923 8.8182 8.8182 9.0063 9.0063 9.1230 9.1230 9.2227 9.2227 9.7943 9.7943 10.2411 10.2411 10.3082 10.3082 10.3537 10.3537 10.4944 10.4944 10.7649 10.7649 10.8451 10.8451 10.9161 10.9161 10.9318 10.9318 11.0777 11.0777 11.2809 11.2809 11.4953 11.4953 11.9513 11.9513 12.1660 12.1660 12.2530 12.2530 12.7273 12.7273 12.8778 12.8778 13.0647 13.0647 13.2522 13.2522 13.3871 13.3871 13.5992 13.5992 13.6119 13.6119 13.7264 13.7264 13.8061 13.8061 13.9940 13.9940 14.1319 14.1319 14.1799 14.1799 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4118 ( 14118 PWs) bands (ev): -48.9890 -48.9890 -48.8918 -48.8918 -48.8917 -48.8917 -48.8488 -48.8488 -48.8223 -48.8223 -48.8223 -48.8223 -24.8776 -24.8776 -24.8665 -24.8665 -24.8539 -24.8539 -24.7602 -24.7602 -24.7391 -24.7391 -24.5331 -24.5331 -22.6595 -22.6595 -22.4716 -22.4716 -22.4659 -22.4659 -22.4652 -22.4652 -22.3376 -22.3375 -22.3349 -22.3349 -22.2873 -22.2873 -22.1636 -22.1636 -22.0216 -22.0216 -22.0175 -22.0175 -21.9493 -21.9493 -21.9386 -21.9386 -16.2014 -16.2014 -16.2000 -16.2000 -3.5590 -3.5590 -3.5383 -3.5383 -2.3518 -2.3517 -2.3205 -2.3205 -1.2766 -1.2766 -1.2687 -1.2687 -0.4700 -0.4700 0.0951 0.0951 0.4511 0.4511 0.6337 0.6337 0.8688 0.8688 1.0029 1.0029 6.3801 6.3801 6.5674 6.5674 6.6485 6.6485 6.7955 6.7955 6.8786 6.8786 7.1061 7.1061 7.3181 7.3181 7.4578 7.4578 7.5174 7.5174 7.5907 7.5907 7.7758 7.7758 7.8813 7.8813 8.1910 8.1910 8.3202 8.3202 8.6364 8.6364 8.8153 8.8153 8.9749 8.9749 9.1909 9.1909 9.2765 9.2765 9.6664 9.6664 10.0567 10.0567 10.2314 10.2314 10.4482 10.4482 10.5604 10.5604 10.5908 10.5908 10.6473 10.6473 10.7241 10.7241 10.8708 10.8708 10.9749 10.9749 11.0824 11.0824 11.1754 11.1754 12.1737 12.1737 12.3654 12.3654 12.4773 12.4773 12.5261 12.5261 12.9141 12.9141 13.0214 13.0214 13.2078 13.2078 13.3862 13.3862 13.5230 13.5230 13.6250 13.6250 13.8219 13.8219 13.9180 13.9180 13.9732 13.9733 14.1178 14.1178 14.2374 14.2374 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 0.0762 0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8236 ( 14109 PWs) bands (ev): -48.9459 -48.9459 -48.8922 -48.8922 -48.8703 -48.8703 -48.8703 -48.8703 -48.8437 -48.8437 -48.8437 -48.8437 -24.8570 -24.8570 -24.8332 -24.8332 -24.8117 -24.8117 -24.7840 -24.7840 -24.7549 -24.7549 -24.6325 -24.6325 -22.6095 -22.6095 -22.5489 -22.5489 -22.4524 -22.4524 -22.3977 -22.3977 -22.3854 -22.3854 -22.3323 -22.3323 -22.2244 -22.2244 -22.0742 -22.0742 -22.0735 -22.0735 -22.0192 -22.0192 -21.9999 -21.9999 -21.9577 -21.9577 -16.1951 -16.1951 -16.1946 -16.1946 -3.5450 -3.5450 -3.5367 -3.5367 -2.3011 -2.3011 -2.2869 -2.2869 -1.3600 -1.3600 -1.3564 -1.3564 -0.1780 -0.1780 0.0430 0.0430 0.6247 0.6247 0.7123 0.7123 0.9486 0.9486 1.0158 1.0158 6.1877 6.1877 6.2583 6.2583 6.3397 6.3397 6.4031 6.4031 6.7681 6.7681 6.9858 6.9858 7.3058 7.3058 7.3906 7.3906 7.6640 7.6640 7.8789 7.8789 8.0217 8.0217 8.1418 8.1418 8.3310 8.3310 8.4272 8.4272 8.7456 8.7456 8.9727 8.9727 9.1405 9.1405 9.2624 9.2624 9.3989 9.3989 9.6479 9.6479 9.7272 9.7272 9.8607 9.8607 9.9453 9.9453 10.0493 10.0493 10.1239 10.1239 10.2029 10.2029 10.2376 10.2376 10.3784 10.3784 10.4583 10.4583 10.5909 10.5909 11.5207 11.5207 12.6328 12.6328 12.6817 12.6817 12.7878 12.7878 12.8306 12.8306 12.9161 12.9161 12.9614 12.9614 13.0424 13.0424 13.4249 13.4249 13.4775 13.4775 13.5418 13.5418 13.6420 13.6420 13.7601 13.7601 13.8989 13.8989 14.0393 14.0393 14.2152 14.2152 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14124 PWs) bands (ev): -49.0053 -49.0053 -48.9000 -48.9000 -48.9000 -48.9000 -48.8321 -48.8321 -48.8141 -48.8141 -48.8141 -48.8141 -24.8920 -24.8920 -24.8813 -24.8813 -24.8770 -24.8770 -24.7372 -24.7372 -24.7211 -24.7211 -24.4950 -24.4950 -22.6761 -22.6761 -22.4966 -22.4966 -22.4838 -22.4838 -22.3746 -22.3746 -22.3696 -22.3696 -22.3593 -22.3593 -22.2731 -22.2731 -22.2178 -22.2178 -22.0246 -22.0246 -22.0058 -22.0058 -21.9700 -21.9700 -21.8844 -21.8844 -16.2043 -16.2043 -16.2043 -16.2043 -3.5682 -3.5682 -3.5492 -3.5492 -2.3890 -2.3890 -2.3553 -2.3553 -1.2268 -1.2268 -1.2152 -1.2152 -0.1687 -0.1687 -0.1436 -0.1436 0.1231 0.1231 0.7119 0.7119 0.7886 0.7886 0.9340 0.9340 6.3645 6.3645 6.4920 6.4920 6.5809 6.5809 6.9868 6.9868 7.0132 7.0132 7.0701 7.0701 7.3472 7.3472 7.5710 7.5710 7.7244 7.7244 7.8148 7.8148 8.0595 8.0595 8.0818 8.0818 8.0919 8.0919 8.3325 8.3325 8.4906 8.4906 8.7221 8.7221 9.0553 9.0553 9.0647 9.0647 9.1352 9.1352 9.8262 9.8262 10.2836 10.2836 10.3858 10.3858 10.3947 10.3947 10.6544 10.6544 10.6698 10.6698 10.8115 10.8115 10.8456 10.8456 10.9275 10.9275 11.1564 11.1564 11.3037 11.3037 11.4079 11.4079 11.8953 11.8953 11.9962 11.9962 12.5270 12.5270 12.5423 12.5423 13.0072 13.0072 13.0775 13.0775 13.1675 13.1675 13.5158 13.5158 13.5858 13.5858 13.6638 13.6638 13.6948 13.6948 13.7018 13.7018 13.9042 13.9042 14.1671 14.1671 14.3002 14.3008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4118 ( 14154 PWs) bands (ev): -48.9890 -48.9890 -48.8918 -48.8918 -48.8918 -48.8918 -48.8489 -48.8489 -48.8224 -48.8224 -48.8224 -48.8224 -24.8776 -24.8776 -24.8665 -24.8665 -24.8539 -24.8539 -24.7602 -24.7602 -24.7391 -24.7391 -24.5331 -24.5331 -22.6595 -22.6595 -22.4717 -22.4717 -22.4659 -22.4659 -22.4652 -22.4652 -22.3376 -22.3376 -22.3349 -22.3349 -22.2873 -22.2873 -22.1636 -22.1636 -22.0216 -22.0216 -22.0175 -22.0175 -21.9493 -21.9493 -21.9387 -21.9387 -16.2007 -16.2007 -16.2007 -16.2007 -3.5597 -3.5597 -3.5446 -3.5446 -2.3626 -2.3626 -2.3280 -2.3280 -1.2802 -1.2802 -1.2681 -1.2681 -0.0920 -0.0920 -0.0734 -0.0734 0.2352 0.2352 0.7476 0.7476 0.7785 0.7785 0.9786 0.9786 6.4221 6.4221 6.5357 6.5357 6.6492 6.6492 6.8431 6.8431 6.8493 6.8493 7.0531 7.0531 7.2782 7.2782 7.4187 7.4187 7.5341 7.5341 7.6868 7.6868 7.9082 7.9082 7.9253 7.9253 8.0198 8.0198 8.4206 8.4206 8.5770 8.5770 8.7883 8.7883 9.0919 9.0919 9.1782 9.1782 9.2274 9.2274 9.6573 9.6573 10.1689 10.1689 10.1785 10.1785 10.5133 10.5133 10.6233 10.6233 10.6557 10.6557 10.6864 10.6864 10.7748 10.7748 10.8576 10.8576 10.9655 10.9655 10.9831 10.9831 11.0372 11.0372 12.1082 12.1082 12.1479 12.1479 12.5801 12.5801 12.6114 12.6114 13.0234 13.0234 13.0485 13.0485 13.0967 13.0967 13.2897 13.2897 13.5408 13.5408 13.5495 13.5495 13.7712 13.7712 13.7942 13.7942 13.8099 13.8099 14.1272 14.1272 14.4014 14.4014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8236 ( 14118 PWs) bands (ev): -48.9459 -48.9459 -48.8923 -48.8923 -48.8703 -48.8703 -48.8703 -48.8703 -48.8437 -48.8437 -48.8437 -48.8437 -24.8570 -24.8570 -24.8332 -24.8332 -24.8117 -24.8117 -24.7840 -24.7840 -24.7549 -24.7549 -24.6326 -24.6326 -22.6095 -22.6095 -22.5489 -22.5489 -22.4524 -22.4524 -22.3977 -22.3977 -22.3854 -22.3854 -22.3323 -22.3323 -22.2244 -22.2244 -22.0742 -22.0742 -22.0736 -22.0736 -22.0192 -22.0192 -21.9999 -21.9999 -21.9577 -21.9577 -16.1949 -16.1949 -16.1949 -16.1949 -3.5479 -3.5479 -3.5382 -3.5382 -2.3187 -2.3187 -2.2852 -2.2852 -1.3656 -1.3656 -1.3517 -1.3517 0.0464 0.0464 0.0488 0.0488 0.4528 0.4528 0.7526 0.7526 0.8095 0.8095 1.0561 1.0561 6.2186 6.2186 6.3040 6.3040 6.3735 6.3735 6.4371 6.4371 6.5552 6.5552 6.7373 6.7373 7.5101 7.5101 7.5173 7.5173 7.6590 7.6590 7.7787 7.7787 7.9794 7.9794 8.1829 8.1829 8.2917 8.2917 8.6675 8.6675 8.6963 8.6963 8.9045 8.9045 8.9676 8.9676 9.5017 9.5017 9.6268 9.6268 9.6657 9.6657 9.7828 9.7828 9.8058 9.8058 9.9841 9.9841 10.0632 10.0632 10.0686 10.0686 10.2460 10.2460 10.2545 10.2545 10.2762 10.2762 10.5014 10.5014 10.5392 10.5392 11.5222 11.5222 12.6091 12.6091 12.6195 12.6195 12.7924 12.7924 12.8793 12.8793 12.9098 12.9098 12.9272 12.9272 13.0782 13.0782 13.3022 13.3022 13.3062 13.3062 13.5301 13.5301 13.5483 13.5483 13.5850 13.5850 13.7704 13.7704 14.3508 14.3508 14.3522 14.3522 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 0.0000 0.0000 the Fermi energy is 12.3315 ev ! total energy = -1134.17369762 Ry Harris-Foulkes estimate = -1134.17369762 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -838.94851464 Ry hartree contribution = 477.74206559 Ry xc contribution = -259.06855967 Ry ewald contribution = -513.89851716 Ry smearing contrib. (-TS) = -0.00017174 Ry convergence has been achieved in 10 iterations Writing output data file BaxTeMox3.save init_run : 5.02s CPU 5.15s WALL ( 1 calls) electrons : 148.53s CPU 149.66s WALL ( 1 calls) Called by init_run: wfcinit : 4.01s CPU 4.04s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 129.17s CPU 130.12s WALL ( 10 calls) sum_band : 16.58s CPU 16.72s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 2.59s CPU 2.64s WALL ( 11 calls) mix_rho : 0.09s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 189 calls) cegterg : 126.47s CPU 127.35s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.59s WALL ( 90 calls) addusdens : 1.31s CPU 1.32s WALL ( 10 calls) Called by *egterg: h_psi : 77.98s CPU 78.84s WALL ( 469 calls) s_psi : 7.12s CPU 7.09s WALL ( 469 calls) g_psi : 0.08s CPU 0.08s WALL ( 370 calls) cdiaghg : 32.52s CPU 32.63s WALL ( 460 calls) cegterg:over : 5.31s CPU 5.28s WALL ( 370 calls) cegterg:upda : 3.30s CPU 3.31s WALL ( 370 calls) cegterg:last : 1.30s CPU 1.30s WALL ( 93 calls) cdiaghg:chol : 1.46s CPU 1.47s WALL ( 460 calls) cdiaghg:inve : 1.18s CPU 1.22s WALL ( 460 calls) cdiaghg:para : 2.50s CPU 2.46s WALL ( 920 calls) Called by h_psi: h_psi:vloc : 65.99s CPU 66.79s WALL ( 469 calls) h_psi:vnl : 11.89s CPU 11.95s WALL ( 469 calls) add_vuspsi : 6.20s CPU 6.22s WALL ( 469 calls) General routines calbec : 7.74s CPU 7.80s WALL ( 559 calls) fft : 0.32s CPU 0.35s WALL ( 325 calls) ffts : 0.11s CPU 0.10s WALL ( 84 calls) fftw : 74.52s CPU 75.60s WALL ( 210856 calls) interpolate : 0.19s CPU 0.19s WALL ( 84 calls) Parallel routines fft_scatter : 48.81s CPU 49.32s WALL ( 211265 calls) PWSCF : 2m41.96s CPU 2m45.97s WALL This run was terminated on: 23:46:39 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=