Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:19: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 71 54 15 1859 1258 191 Max 72 55 16 1862 1271 194 Sum 5125 3949 1135 133935 91007 13909 bravais-lattice index = 14 lattice parameter (alat) = 17.6689 a.u. unit-cell volume = 2157.6025 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 17.668938 celldm(2)= 1.000000 celldm(3)= 0.451658 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 0.451658 ) 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 2.214066 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Tl 13.00 204.38330 Tl( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( -0.2258289 ) 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 ) ( -0.2258289 ) 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 ) ( -0.2258289 ) 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 ) ( -0.2258289 ) 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 ) ( -0.2258289 ) 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 ) ( -0.2258289 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3690110), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7380219), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.1070329), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3690110), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7380219), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.1070329), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3690110), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7380219), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.1070329), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 Dense grid: 133935 G-vectors FFT dimensions: ( 90, 90, 40) Smooth grid: 91007 G-vectors FFT dimensions: ( 80, 80, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 332, 132) NL pseudopotentials 1.21 Mb ( 166, 476) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.01 Mb ( 1861) G-vector shells 0.01 Mb ( 915) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.67 Mb ( 332, 528) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 1.92 Mb ( 476, 2, 132) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 109.99151, renormalised to 110.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 17.0 secs total energy = -760.80279870 Ry Harris-Foulkes estimate = -772.33983499 Ry estimated scf accuracy < 13.07293158 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 34.0 secs total energy = -748.50727539 Ry Harris-Foulkes estimate = -844.52998424 Ry estimated scf accuracy < 567.59855826 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 50.3 secs total energy = -770.94337266 Ry Harris-Foulkes estimate = -771.90972410 Ry estimated scf accuracy < 14.93791796 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 58.0 secs total energy = -770.64284439 Ry Harris-Foulkes estimate = -771.30821770 Ry estimated scf accuracy < 6.82049264 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-03, avg # of iterations = 4.7 total cpu time spent up to now is 67.2 secs total energy = -771.35140392 Ry Harris-Foulkes estimate = -771.35921630 Ry estimated scf accuracy < 0.05790716 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 10.1 total cpu time spent up to now is 86.9 secs total energy = -771.59331862 Ry Harris-Foulkes estimate = -771.61643497 Ry estimated scf accuracy < 0.42339529 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 1.1 total cpu time spent up to now is 94.2 secs total energy = -771.59251786 Ry Harris-Foulkes estimate = -771.59754835 Ry estimated scf accuracy < 0.15059185 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 101.6 secs total energy = -771.57482151 Ry Harris-Foulkes estimate = -771.59314247 Ry estimated scf accuracy < 0.10167818 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 2.8 total cpu time spent up to now is 110.0 secs total energy = -771.58337996 Ry Harris-Foulkes estimate = -771.58826865 Ry estimated scf accuracy < 0.03184068 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 1.7 total cpu time spent up to now is 117.4 secs total energy = -771.58644949 Ry Harris-Foulkes estimate = -771.58641461 Ry estimated scf accuracy < 0.00054139 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-07, avg # of iterations = 4.4 total cpu time spent up to now is 130.9 secs total energy = -771.58643767 Ry Harris-Foulkes estimate = -771.58689505 Ry estimated scf accuracy < 0.00312907 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-07, avg # of iterations = 2.6 total cpu time spent up to now is 140.0 secs total energy = -771.58665808 Ry Harris-Foulkes estimate = -771.58667757 Ry estimated scf accuracy < 0.00008628 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-08, avg # of iterations = 2.1 total cpu time spent up to now is 147.7 secs total energy = -771.58667414 Ry Harris-Foulkes estimate = -771.58667820 Ry estimated scf accuracy < 0.00006392 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 154.9 secs total energy = -771.58667150 Ry Harris-Foulkes estimate = -771.58667565 Ry estimated scf accuracy < 0.00004442 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 161.9 secs total energy = -771.58667305 Ry Harris-Foulkes estimate = -771.58667329 Ry estimated scf accuracy < 0.00000232 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 3.8 total cpu time spent up to now is 171.6 secs total energy = -771.58667359 Ry Harris-Foulkes estimate = -771.58667360 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-11, avg # of iterations = 3.5 total cpu time spent up to now is 181.8 secs total energy = -771.58667361 Ry Harris-Foulkes estimate = -771.58667361 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 1.2 total cpu time spent up to now is 189.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11303 PWs) bands (ev): -4.0923 -4.0923 -3.8887 -3.8887 -3.8408 -3.8408 -3.8299 -3.8299 -3.8147 -3.8147 -3.1759 -3.1759 -3.0505 -3.0505 -2.8357 -2.8357 -2.7963 -2.7963 -2.0555 -2.0555 -1.6681 -1.6681 -1.6479 -1.6479 -1.6338 -1.6338 -1.6229 -1.6229 -1.6145 -1.6145 -1.5720 -1.5720 1.5116 1.5116 1.6342 1.6342 4.2088 4.2088 4.2466 4.2466 4.4032 4.4032 4.4558 4.4558 4.5446 4.5446 4.8026 4.8026 5.0902 5.0902 5.1002 5.1002 5.2146 5.2146 5.6944 5.6944 5.6994 5.6994 5.7702 5.7702 5.8432 5.8432 5.9090 5.9090 6.0955 6.0955 6.1737 6.1737 6.2884 6.2884 6.5123 6.5123 6.6527 6.6527 6.9329 6.9329 7.2323 7.2323 7.3241 7.3241 7.3383 7.3383 7.4308 7.4308 7.4894 7.4894 7.5707 7.5707 7.5902 7.5902 7.6172 7.6172 7.6888 7.6888 7.8220 7.8220 8.3358 8.3358 8.3551 8.3551 8.3820 8.3820 8.5617 8.5617 8.6095 8.6095 8.7000 8.7000 8.7061 8.7061 8.9145 8.9145 9.0791 9.0791 9.0970 9.0970 9.4041 9.4041 9.4056 9.4056 9.6146 9.6146 9.8068 9.8068 9.8654 9.8654 9.8804 9.8804 9.9289 9.9289 10.1900 10.1900 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 0.9999 0.9999 0.9417 0.9417 0.9117 0.9117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3690 ( 11327 PWs) bands (ev): -3.9494 -3.9494 -3.8813 -3.8813 -3.8375 -3.8375 -3.8355 -3.8355 -3.7991 -3.7991 -3.0628 -3.0628 -2.9692 -2.9692 -2.7589 -2.7589 -2.7347 -2.7347 -2.1047 -2.1047 -1.6553 -1.6553 -1.6500 -1.6500 -1.6393 -1.6393 -1.6043 -1.6043 -1.6017 -1.6017 -1.5699 -1.5699 1.7398 1.7398 1.7613 1.7613 4.0596 4.0596 4.1730 4.1730 4.2153 4.2153 4.2768 4.2768 4.4383 4.4383 4.6349 4.6349 4.9799 4.9799 5.0566 5.0566 5.1688 5.1688 5.3369 5.3369 5.5577 5.5577 5.7032 5.7032 5.7310 5.7310 5.7800 5.7800 5.9319 5.9319 6.2213 6.2213 6.5113 6.5113 6.5422 6.5422 6.6249 6.6249 7.0348 7.0348 7.1297 7.1297 7.1438 7.1438 7.3833 7.3833 7.4018 7.4018 7.4641 7.4641 7.5375 7.5375 7.5786 7.5786 7.6913 7.6913 7.7558 7.7558 7.7796 7.7796 7.9857 7.9857 8.3832 8.3832 8.3869 8.3869 8.4607 8.4607 8.4892 8.4892 8.5622 8.5622 8.6109 8.6109 8.8887 8.8887 8.9587 8.9587 9.0351 9.0351 9.0916 9.0916 9.1331 9.1331 9.2940 9.2940 9.6700 9.6700 9.7188 9.7188 9.8200 9.8200 9.8474 9.8474 9.8571 9.8571 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 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 k = 0.0000 0.0000 0.7380 ( 11315 PWs) bands (ev): -3.8652 -3.8652 -3.8556 -3.8556 -3.8453 -3.8453 -3.8376 -3.8376 -3.4492 -3.4492 -2.8025 -2.8025 -2.7733 -2.7733 -2.6227 -2.6227 -2.6168 -2.6168 -2.3412 -2.3412 -1.6473 -1.6473 -1.6355 -1.6355 -1.6264 -1.6264 -1.5802 -1.5802 -1.5684 -1.5684 -1.5602 -1.5602 2.1280 2.1280 2.3660 2.3660 3.5061 3.5061 3.5969 3.5969 3.6346 3.6346 3.6849 3.6849 3.7614 3.7614 4.4543 4.4543 4.7288 4.7288 5.0733 5.0733 5.2564 5.2564 5.3776 5.3776 5.5392 5.5392 5.7117 5.7117 5.8422 5.8422 6.0360 6.0360 6.0443 6.0443 6.3469 6.3469 6.3952 6.3952 6.5868 6.5868 6.5890 6.5890 6.8701 6.8701 6.9033 6.9033 7.1411 7.1411 7.1428 7.1428 7.1999 7.1999 7.2894 7.2894 7.3095 7.3095 7.3837 7.3837 7.4038 7.4038 7.4517 7.4517 7.5659 7.5659 7.7453 7.7453 8.4681 8.4681 8.4923 8.4923 8.5135 8.5135 8.5449 8.5449 8.5455 8.5455 8.5494 8.5494 8.7008 8.7008 8.7357 8.7357 8.7937 8.7937 8.8350 8.8350 9.1871 9.1871 9.1942 9.1942 9.5206 9.5206 9.6086 9.6086 9.6681 9.6681 9.7485 9.7485 9.7503 9.7503 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 0.9383 0.9383 0.5392 0.5392 0.0162 0.0162 0.0008 0.0008 0.0000 0.0000 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 0.0000-1.1070 ( 11358 PWs) bands (ev): -3.8515 -3.8515 -3.8514 -3.8514 -3.8485 -3.8485 -3.8485 -3.8485 -2.8586 -2.8586 -2.8586 -2.8586 -2.6161 -2.6161 -2.6161 -2.6161 -2.5928 -2.5928 -2.5928 -2.5928 -1.6376 -1.6376 -1.6376 -1.6376 -1.5873 -1.5873 -1.5873 -1.5873 -1.5491 -1.5491 -1.5491 -1.5491 2.6391 2.6391 2.6391 2.6391 3.2340 3.2340 3.2340 3.2340 3.3029 3.3029 3.3029 3.3029 3.7429 3.7429 3.7429 3.7429 4.7521 4.7521 4.7521 4.7521 5.4944 5.4944 5.4944 5.4944 5.6972 5.6972 5.6972 5.6972 6.1723 6.1723 6.1723 6.1723 6.4434 6.4434 6.4434 6.4434 6.4471 6.4471 6.4471 6.4471 6.6287 6.6287 6.6287 6.6287 6.8503 6.8503 6.8503 6.8503 6.8859 6.8859 6.8859 6.8859 7.1899 7.1899 7.1899 7.1899 7.2193 7.2193 7.2193 7.2193 7.3236 7.3236 7.3236 7.3236 8.0635 8.0635 8.0635 8.0635 8.5661 8.5661 8.5661 8.5661 8.6316 8.6316 8.6316 8.6316 8.6380 8.6380 8.6380 8.6380 8.9695 8.9695 8.9695 8.9695 9.0835 9.0835 9.0835 9.0835 9.0942 9.0942 9.0942 9.0942 9.6502 9.6502 9.6502 9.6502 9.7506 9.7506 9.7506 9.7506 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 0.9996 0.9996 0.9996 0.9996 0.9993 0.9993 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11399 PWs) bands (ev): -3.9497 -3.9497 -3.8726 -3.8726 -3.8430 -3.8430 -3.8299 -3.8299 -3.8051 -3.8051 -3.4566 -3.4566 -3.2736 -3.2736 -2.7150 -2.7150 -2.5282 -2.5282 -2.1991 -2.1991 -1.6681 -1.6681 -1.6619 -1.6619 -1.6395 -1.6395 -1.6115 -1.6115 -1.5581 -1.5581 -1.5450 -1.5450 1.8760 1.8760 1.9408 1.9408 3.2671 3.2671 3.6937 3.6937 4.0161 4.0161 4.5452 4.5452 4.7043 4.7043 4.8633 4.8633 5.0001 5.0001 5.2272 5.2272 5.4199 5.4199 5.5581 5.5581 5.6529 5.6529 5.7273 5.7273 5.8467 5.8467 5.9526 5.9526 5.9811 5.9811 6.5223 6.5223 6.6413 6.6413 6.6492 6.6492 6.6760 6.6760 6.8441 6.8441 7.1732 7.1732 7.3596 7.3596 7.4265 7.4265 7.4310 7.4310 7.4860 7.4860 7.6646 7.6646 7.7365 7.7365 7.8416 7.8416 7.8698 7.8698 7.9469 7.9469 8.2103 8.2103 8.3148 8.3148 8.3841 8.3841 8.6053 8.6053 8.6331 8.6331 8.7503 8.7503 8.8432 8.8432 8.9053 8.9053 9.0679 9.0679 9.2612 9.2612 9.3961 9.3961 9.4041 9.4041 9.6474 9.6474 9.6728 9.6728 9.8101 9.8101 9.8805 9.8805 10.0882 10.0882 10.3001 10.3002 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 0.9999 0.9999 0.9995 0.9995 0.2858 0.2858 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3690 ( 11369 PWs) bands (ev): -3.8884 -3.8884 -3.8614 -3.8614 -3.8394 -3.8394 -3.8355 -3.8355 -3.7218 -3.7218 -3.3273 -3.3273 -3.1559 -3.1559 -2.6614 -2.6614 -2.4983 -2.4983 -2.2236 -2.2236 -1.6568 -1.6568 -1.6555 -1.6555 -1.6375 -1.6375 -1.6131 -1.6131 -1.5641 -1.5641 -1.5316 -1.5316 2.0035 2.0035 2.0910 2.0910 3.3804 3.3804 3.7622 3.7622 3.9225 3.9225 4.2863 4.2863 4.5572 4.5572 4.6785 4.6785 4.7852 4.7852 5.1685 5.1685 5.2726 5.2726 5.3650 5.3650 5.5469 5.5469 5.6497 5.6497 5.7980 5.7980 5.8807 5.8807 6.0084 6.0084 6.1352 6.1352 6.5799 6.5799 6.6455 6.6455 6.7427 6.7427 6.9239 6.9239 7.1681 7.1681 7.2847 7.2847 7.3490 7.3490 7.3805 7.3805 7.4204 7.4204 7.5593 7.5593 7.6346 7.6346 7.7562 7.7562 7.8123 7.8123 7.8506 7.8506 8.0340 8.0340 8.3413 8.3413 8.3642 8.3642 8.4893 8.4893 8.5762 8.5762 8.6895 8.6895 8.8294 8.8294 8.8724 8.8724 8.9404 8.9404 8.9630 8.9630 9.1145 9.1145 9.1714 9.1714 9.3885 9.3885 9.6080 9.6080 9.6715 9.6715 9.8754 9.8754 9.9671 9.9671 10.2902 10.2902 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 0.9721 0.9721 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7380 ( 11354 PWs) bands (ev): -3.8701 -3.8701 -3.8567 -3.8567 -3.8417 -3.8417 -3.8341 -3.8341 -3.3243 -3.3243 -3.0007 -3.0007 -2.8759 -2.8759 -2.5799 -2.5799 -2.4846 -2.4846 -2.3728 -2.3728 -1.6586 -1.6586 -1.6471 -1.6471 -1.6180 -1.6180 -1.5914 -1.5914 -1.5686 -1.5686 -1.5236 -1.5236 2.1854 2.1854 2.4867 2.4867 3.3242 3.3242 3.5591 3.5591 3.7333 3.7333 3.8641 3.8641 4.0262 4.0262 4.1674 4.1674 4.7736 4.7736 5.0478 5.0478 5.1253 5.1253 5.3629 5.3629 5.5275 5.5275 5.6392 5.6392 5.7225 5.7225 5.8930 5.8930 6.1266 6.1266 6.2140 6.2140 6.3544 6.3544 6.4973 6.4973 6.7044 6.7044 6.8257 6.8257 6.9604 6.9604 7.0167 7.0167 7.1498 7.1498 7.2210 7.2210 7.2718 7.2718 7.3112 7.3112 7.3258 7.3258 7.4164 7.4164 7.4528 7.4528 7.5594 7.5594 7.8842 7.8842 8.4672 8.4672 8.4950 8.4950 8.5177 8.5177 8.5383 8.5383 8.5702 8.5702 8.6283 8.6283 8.6804 8.6804 8.8035 8.8035 8.9633 8.9633 9.0563 9.0563 9.0933 9.0933 9.1846 9.1846 9.4492 9.4492 9.4900 9.4900 9.5353 9.5353 9.5978 9.5978 9.7924 9.7924 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 0.9997 0.9997 0.9855 0.9855 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.1070 ( 11350 PWs) bands (ev): -3.8623 -3.8623 -3.8621 -3.8621 -3.8382 -3.8382 -3.8379 -3.8379 -2.8069 -2.8069 -2.8007 -2.8007 -2.6798 -2.6798 -2.6591 -2.6591 -2.5978 -2.5978 -2.5827 -2.5827 -1.6540 -1.6540 -1.6530 -1.6530 -1.5988 -1.5988 -1.5917 -1.5917 -1.5453 -1.5453 -1.5398 -1.5398 2.4044 2.4044 2.4048 2.4048 3.2450 3.2450 3.2469 3.2469 3.6255 3.6255 3.6426 3.6426 4.1061 4.1061 4.1474 4.1474 4.8405 4.8405 4.8739 4.8739 5.2523 5.2523 5.3014 5.3014 5.4087 5.4087 5.4559 5.4559 5.8673 5.8673 5.8757 5.8757 6.1821 6.1821 6.1877 6.1877 6.5081 6.5081 6.5199 6.5199 6.6111 6.6111 6.6585 6.6585 6.8465 6.8465 6.8676 6.8676 7.0713 7.0713 7.0732 7.0732 7.1853 7.1853 7.1855 7.1855 7.2031 7.2031 7.2041 7.2041 7.3039 7.3039 7.3079 7.3079 8.1454 8.1454 8.1493 8.1493 8.5302 8.5302 8.5435 8.5435 8.6144 8.6145 8.6304 8.6304 8.6775 8.6775 8.6809 8.6809 8.7594 8.7594 8.7720 8.7720 9.0355 9.0355 9.0631 9.0631 9.1924 9.1924 9.2118 9.2118 9.4374 9.4374 9.4440 9.4440 9.5178 9.5178 9.5339 9.5339 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 0.9999 0.9999 0.9996 0.9996 0.9883 0.9883 0.9850 0.9850 0.1702 0.1702 0.0749 0.0749 0.0000 0.0000 0.0000 0.0000 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 ( 11397 PWs) bands (ev): -3.8830 -3.8830 -3.8557 -3.8557 -3.8353 -3.8353 -3.8314 -3.8314 -3.6973 -3.6973 -3.5418 -3.5418 -3.5354 -3.5354 -2.5201 -2.5201 -2.4156 -2.4156 -2.3976 -2.3976 -1.6689 -1.6688 -1.6632 -1.6632 -1.6394 -1.6394 -1.6073 -1.6073 -1.5452 -1.5452 -1.5281 -1.5281 2.1635 2.1635 2.1800 2.1800 2.8384 2.8384 3.7086 3.7086 3.7531 3.7531 4.0578 4.0578 4.4947 4.4947 5.1659 5.1659 5.2001 5.2001 5.3924 5.3924 5.4628 5.4628 5.4832 5.4832 5.5962 5.5962 5.6949 5.6949 5.8157 5.8157 5.9566 5.9566 5.9776 5.9776 6.6066 6.6066 6.6623 6.6623 6.6862 6.6862 6.7349 6.7349 6.8608 6.8608 7.1691 7.1691 7.3907 7.3907 7.4298 7.4298 7.4452 7.4452 7.4863 7.4863 7.8045 7.8045 7.8389 7.8389 7.8866 7.8866 7.9507 7.9507 8.0034 8.0034 8.1359 8.1359 8.3211 8.3211 8.3353 8.3353 8.6264 8.6264 8.6608 8.6608 8.7670 8.7670 8.8995 8.8995 9.0110 9.0110 9.0557 9.0557 9.3272 9.3272 9.3864 9.3864 9.3961 9.3961 9.5386 9.5386 9.6820 9.6820 9.9059 9.9059 10.0235 10.0235 10.0924 10.0924 10.2589 10.2589 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 0.9997 0.9997 0.9965 0.9965 0.1051 0.1051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3690 ( 11391 PWs) bands (ev): -3.8808 -3.8808 -3.8466 -3.8466 -3.8425 -3.8425 -3.8340 -3.8340 -3.5597 -3.5597 -3.4004 -3.4004 -3.3992 -3.3992 -2.4849 -2.4849 -2.4311 -2.4311 -2.3693 -2.3693 -1.6566 -1.6566 -1.6557 -1.6557 -1.6387 -1.6387 -1.6138 -1.6138 -1.5480 -1.5480 -1.5180 -1.5180 2.2546 2.2546 2.2709 2.2709 2.9543 2.9543 3.8230 3.8230 3.9010 3.9010 4.1342 4.1342 4.3704 4.3704 4.6033 4.6033 4.6581 4.6581 5.2980 5.2980 5.3009 5.3009 5.4414 5.4414 5.5139 5.5139 5.5338 5.5338 5.6955 5.6955 6.0043 6.0043 6.1329 6.1329 6.2276 6.2276 6.6367 6.6367 6.7201 6.7201 6.7354 6.7354 6.8718 6.8718 7.2276 7.2276 7.2307 7.2307 7.3501 7.3501 7.4056 7.4056 7.4121 7.4121 7.6202 7.6202 7.6478 7.6478 7.7336 7.7336 7.8373 7.8373 7.8888 7.8888 8.0640 8.0640 8.3424 8.3424 8.3567 8.3567 8.5504 8.5504 8.5700 8.5700 8.7542 8.7542 8.7999 8.7999 8.9314 8.9314 8.9906 8.9906 9.0193 9.0193 9.1877 9.1877 9.2681 9.2681 9.3559 9.3559 9.6818 9.6818 9.7728 9.7728 9.8179 9.8179 9.9085 9.9085 9.9440 9.9440 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 0.2308 0.2308 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7380 ( 11373 PWs) bands (ev): -3.8742 -3.8742 -3.8494 -3.8494 -3.8491 -3.8491 -3.8290 -3.8290 -3.1890 -3.1890 -3.0524 -3.0524 -3.0421 -3.0421 -2.4978 -2.4978 -2.4659 -2.4659 -2.4085 -2.4085 -1.6633 -1.6633 -1.6393 -1.6393 -1.6335 -1.6335 -1.5873 -1.5873 -1.5589 -1.5589 -1.5184 -1.5184 2.3585 2.3585 2.3720 2.3720 3.1518 3.1518 3.7560 3.7560 3.7875 3.7875 3.8618 3.8618 4.2207 4.2207 4.2259 4.2259 4.6811 4.6811 4.9353 4.9353 5.0482 5.0482 5.3252 5.3252 5.4382 5.4382 5.4682 5.4682 5.5999 5.5999 5.8346 5.8346 6.2126 6.2126 6.3283 6.3283 6.3630 6.3630 6.4927 6.4927 6.7862 6.7862 6.8206 6.8206 6.9644 6.9644 6.9689 6.9689 7.1778 7.1778 7.1990 7.1990 7.2478 7.2478 7.2947 7.2947 7.3209 7.3209 7.3470 7.3470 7.5279 7.5279 7.5545 7.5545 7.9244 7.9244 8.4638 8.4638 8.4899 8.4899 8.5442 8.5442 8.5629 8.5629 8.5655 8.5655 8.6558 8.6558 8.7058 8.7058 8.7112 8.7112 8.8771 8.8771 9.0712 9.0712 9.2107 9.2107 9.2705 9.2705 9.4683 9.4683 9.4842 9.4842 9.5184 9.5184 9.6349 9.6349 9.6993 9.6993 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 0.9976 0.9976 0.9130 0.9130 0.8762 0.8762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-1.1070 ( 11364 PWs) bands (ev): -3.8718 -3.8718 -3.8514 -3.8514 -3.8486 -3.8486 -3.8288 -3.8288 -2.7972 -2.7972 -2.7488 -2.7488 -2.6837 -2.6837 -2.6413 -2.6413 -2.6321 -2.6321 -2.6211 -2.6211 -1.6687 -1.6687 -1.6368 -1.6368 -1.6279 -1.6279 -1.5677 -1.5677 -1.5665 -1.5665 -1.5322 -1.5322 2.3410 2.3410 2.3502 2.3502 3.3309 3.3309 3.3437 3.3437 3.5074 3.5074 3.5471 3.5471 4.5331 4.5331 4.6122 4.6122 4.8956 4.8956 4.9058 4.9058 5.1385 5.1385 5.2005 5.2005 5.4033 5.4033 5.4751 5.4751 5.6659 5.6659 5.6811 5.6811 5.9934 5.9934 6.1117 6.1117 6.1561 6.1561 6.2376 6.2376 6.7134 6.7134 6.7765 6.7765 6.8603 6.8603 6.8833 6.8833 7.0867 7.0867 7.1187 7.1187 7.1771 7.1771 7.1786 7.1786 7.1939 7.1939 7.2387 7.2387 7.3112 7.3112 7.3514 7.3514 8.1411 8.1411 8.1819 8.1819 8.3527 8.3527 8.4243 8.4243 8.6581 8.6581 8.6689 8.6689 8.6703 8.6703 8.7158 8.7158 8.7314 8.7314 8.7586 8.7586 9.0673 9.0673 9.0745 9.0745 9.2498 9.2498 9.2720 9.2720 9.2946 9.2946 9.3051 9.3051 9.6038 9.6038 9.7330 9.7330 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 0.9971 0.9971 0.9938 0.9938 0.9931 0.9931 0.8343 0.8343 0.6165 0.6165 0.1790 0.1790 0.0000 0.0000 0.0000 0.0000 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 8.7378 ev ! total energy = -771.58667361 Ry Harris-Foulkes estimate = -771.58667361 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -213.95941844 Ry hartree contribution = 203.37111363 Ry xc contribution = -348.40588315 Ry ewald contribution = -412.59160432 Ry smearing contrib. (-TS) = -0.00088133 Ry convergence has been achieved in 18 iterations Writing output data file TlxFeTex3.save init_run : 4.29s CPU 4.41s WALL ( 1 calls) electrons : 178.92s CPU 180.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.79s CPU 3.83s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 151.54s CPU 152.82s WALL ( 18 calls) sum_band : 23.51s CPU 23.72s WALL ( 18 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.14s CPU 0.14s WALL ( 19 calls) newd : 3.54s CPU 3.59s WALL ( 19 calls) mix_rho : 0.10s CPU 0.11s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.29s WALL ( 444 calls) cegterg : 146.59s CPU 147.76s WALL ( 216 calls) Called by sum_band: sum_band:bec : 3.57s CPU 3.57s WALL ( 216 calls) addusdens : 1.43s CPU 1.43s WALL ( 18 calls) Called by *egterg: h_psi : 98.39s CPU 99.56s WALL ( 933 calls) s_psi : 9.14s CPU 9.15s WALL ( 933 calls) g_psi : 0.07s CPU 0.10s WALL ( 705 calls) cdiaghg : 29.12s CPU 29.21s WALL ( 921 calls) cegterg:over : 5.24s CPU 5.20s WALL ( 705 calls) cegterg:upda : 3.16s CPU 3.20s WALL ( 705 calls) cegterg:last : 1.92s CPU 1.90s WALL ( 250 calls) cdiaghg:chol : 1.18s CPU 1.23s WALL ( 921 calls) cdiaghg:inve : 0.79s CPU 0.87s WALL ( 921 calls) cdiaghg:para : 2.12s CPU 1.98s WALL ( 1842 calls) Called by h_psi: h_psi:vloc : 80.17s CPU 81.30s WALL ( 933 calls) h_psi:vnl : 18.05s CPU 18.10s WALL ( 933 calls) add_vuspsi : 9.66s CPU 9.69s WALL ( 933 calls) General routines calbec : 11.41s CPU 11.45s WALL ( 1149 calls) fft : 0.34s CPU 0.37s WALL ( 573 calls) ffts : 0.12s CPU 0.09s WALL ( 148 calls) fftw : 91.33s CPU 92.55s WALL ( 370336 calls) interpolate : 0.20s CPU 0.19s WALL ( 148 calls) Parallel routines fft_scatter : 54.00s CPU 55.30s WALL ( 371057 calls) PWSCF : 3m10.17s CPU 3m14.17s WALL This run was terminated on: 17:22:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=