Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:11:26 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 18 5 819 550 89 Max 24 19 6 826 566 94 Sum 847 649 199 29615 20111 3271 bravais-lattice index = 14 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 476.8916 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 7.180959 celldm(2)= 1.000000 celldm(3)= 1.487105 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 1.487105 ) 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 0.672447 ) PseudoPot. # 1 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. # 2 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 Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( -0.7435526 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7435526 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7435526 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7435526 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 ) ( 0.7435526 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 0.7435526 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7435526 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7435526 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7435526 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7435526 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7435526 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7435526 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1681118), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3362237), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1681118), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3362237), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1681118), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3362237), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1681118), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3362237), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1681118), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3362237), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1681118), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3362237), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1681118), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3362237), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1681118), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3362237), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 29615 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 20111 G-vectors FFT dimensions: ( 32, 32, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 148, 36) NL pseudopotentials 0.15 Mb ( 74, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 821) G-vector shells 0.00 Mb ( 422) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 148, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99849, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 25.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 4.5 secs total energy = -179.01348325 Ry Harris-Foulkes estimate = -179.57807443 Ry estimated scf accuracy < 0.68653626 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 4.8 total cpu time spent up to now is 6.5 secs total energy = -178.23682409 Ry Harris-Foulkes estimate = -181.03716761 Ry estimated scf accuracy < 12.22874746 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.9 total cpu time spent up to now is 8.3 secs total energy = -179.50815272 Ry Harris-Foulkes estimate = -179.51082594 Ry estimated scf accuracy < 0.01143575 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-05, avg # of iterations = 3.0 total cpu time spent up to now is 9.7 secs total energy = -179.51129343 Ry Harris-Foulkes estimate = -179.51139161 Ry estimated scf accuracy < 0.00059442 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 2.9 total cpu time spent up to now is 11.1 secs total energy = -179.51138099 Ry Harris-Foulkes estimate = -179.51140085 Ry estimated scf accuracy < 0.00008301 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.8 total cpu time spent up to now is 12.2 secs total energy = -179.51139216 Ry Harris-Foulkes estimate = -179.51139253 Ry estimated scf accuracy < 0.00000153 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 14.0 secs total energy = -179.51139368 Ry Harris-Foulkes estimate = -179.51139397 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 15.1 secs total energy = -179.51139383 Ry Harris-Foulkes estimate = -179.51139385 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 16.4 secs total energy = -179.51139384 Ry Harris-Foulkes estimate = -179.51139384 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 2.2 total cpu time spent up to now is 17.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2537 PWs) bands (ev): -2.9482 -2.9482 -0.1932 -0.1932 4.1792 4.1792 7.4093 7.4093 7.7171 7.7171 9.2046 9.2046 9.9329 9.9329 9.9373 9.9373 10.2712 10.2712 10.3502 10.3502 10.4936 10.4936 11.1308 11.1308 11.1804 11.1804 11.3532 11.3532 12.3073 12.3073 12.5277 12.5277 14.2792 14.2792 14.5719 14.5719 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1681 ( 2525 PWs) bands (ev): -2.6877 -2.6877 -0.8724 -0.8724 5.2734 5.2734 7.6369 7.6369 7.9346 7.9346 8.9983 8.9983 9.2853 9.2853 9.5069 9.5069 10.0689 10.0689 10.0704 10.0704 10.7783 10.7783 10.8113 10.8113 11.2592 11.2592 11.8050 11.8050 12.1196 12.1196 12.4184 12.4184 14.0323 14.0323 14.3542 14.3542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3362 ( 2496 PWs) bands (ev): -1.9399 -1.9399 -1.9399 -1.9399 7.4151 7.4151 7.4151 7.4151 8.3185 8.3185 8.3185 8.3185 8.5625 8.5625 8.5625 8.5625 10.4101 10.4101 10.4101 10.4101 10.4116 10.4116 10.4116 10.4116 11.0483 11.0483 11.0483 11.0483 13.2441 13.2441 13.2441 13.2441 13.6119 13.6119 13.6119 13.6119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2509 PWs) bands (ev): -2.7072 -2.7072 -0.1284 -0.1284 4.4641 4.4641 7.1504 7.1504 7.6421 7.6421 8.5368 8.5368 9.3356 9.3356 9.4713 9.4713 9.7176 9.7176 10.4054 10.4054 10.7510 10.7510 11.0883 11.0883 11.1565 11.1565 11.2520 11.2520 12.2430 12.2430 12.9898 12.9898 13.2832 13.2832 14.2674 14.2674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1681 ( 2518 PWs) bands (ev): -2.4553 -2.4553 -0.7368 -0.7368 5.3593 5.3593 7.4356 7.4356 7.8530 7.8530 8.1418 8.1418 8.9549 8.9549 9.1210 9.1210 9.9291 9.9291 10.2368 10.2368 10.7166 10.7166 10.8141 10.8141 11.5688 11.5688 11.8497 11.8497 12.0109 12.0109 12.2312 12.2312 13.2374 13.2374 13.9482 13.9482 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3362 ( 2524 PWs) bands (ev): -1.7377 -1.7377 -1.7377 -1.7377 6.9376 6.9376 6.9376 6.9376 8.2139 8.2139 8.2139 8.2139 8.4879 8.4879 8.4879 8.4879 10.3026 10.3026 10.3026 10.3026 10.4569 10.4569 10.4569 10.4569 11.3716 11.3716 11.3716 11.3716 12.5881 12.5881 12.5881 12.5881 13.1649 13.1649 13.1649 13.1649 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2509 PWs) bands (ev): -2.0302 -2.0302 -0.0325 -0.0325 5.2573 5.2573 5.9929 5.9929 7.1400 7.1400 7.6724 7.6724 8.5677 8.5677 8.8560 8.8560 9.2574 9.2574 10.6281 10.6281 10.7232 10.7232 10.9914 10.9914 11.0680 11.0680 11.1750 11.1750 11.9135 11.9135 12.3779 12.3779 13.3606 13.3606 14.3839 14.3839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1681 ( 2503 PWs) bands (ev): -1.8097 -1.8097 -0.4328 -0.4328 5.2510 5.2510 6.3629 6.3629 7.1928 7.1928 7.8229 7.8229 8.4426 8.4426 8.7341 8.7341 9.6018 9.6018 10.5072 10.5072 10.5914 10.5914 10.8650 10.8650 11.1333 11.1333 11.6703 11.6703 11.7572 11.7572 12.1771 12.1771 13.3346 13.3347 13.7163 13.7163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3362 ( 2510 PWs) bands (ev): -1.2028 -1.2028 -1.2028 -1.2028 5.7232 5.7232 5.7232 5.7232 8.0403 8.0403 8.0403 8.0403 8.4088 8.4088 8.4088 8.4088 10.1093 10.1093 10.1093 10.1093 10.6238 10.6238 10.6238 10.6238 11.3963 11.3963 11.3963 11.3963 12.3736 12.3736 12.3736 12.3736 12.6245 12.6245 12.6245 12.6245 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 0.9979 0.9979 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2522 PWs) bands (ev): -1.1255 -1.1255 -0.2064 -0.2064 4.6856 4.6856 6.3346 6.3346 6.6795 6.6795 7.6827 7.6827 7.8080 7.8080 8.2463 8.2463 9.0768 9.0768 10.6483 10.6483 10.7910 10.7910 10.8297 10.8297 10.8833 10.8833 11.2099 11.2099 11.2875 11.2875 12.0756 12.0756 13.1412 13.1412 14.5931 14.5931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1681 ( 2516 PWs) bands (ev): -0.9832 -0.9832 -0.3199 -0.3199 4.4781 4.4781 5.4855 5.4855 7.3608 7.3608 7.8089 7.8089 8.0941 8.0941 8.3527 8.3527 9.4115 9.4115 10.5913 10.5913 10.7652 10.7652 10.8564 10.8564 10.9499 10.9499 11.1904 11.1904 11.3839 11.3839 12.3081 12.3081 13.3618 13.3618 13.5320 13.5320 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3362 ( 2496 PWs) bands (ev): -0.6394 -0.6394 -0.6394 -0.6394 4.6474 4.6474 4.6474 4.6474 7.8820 7.8820 7.8820 7.8820 8.3120 8.3120 8.3120 8.3120 10.1213 10.1213 10.1213 10.1213 10.8580 10.8580 10.8580 10.8580 10.9892 10.9892 10.9892 10.9892 12.1533 12.1533 12.1533 12.1533 13.0715 13.0715 13.0715 13.0715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2496 PWs) bands (ev): -2.2471 -2.2471 -0.0422 -0.0422 5.0081 5.0081 6.6850 6.6850 7.1271 7.1271 7.5708 7.5708 8.5660 8.5660 9.0414 9.0414 9.5185 9.5185 10.5765 10.5765 10.7713 10.7713 11.0298 11.0298 11.1428 11.1428 11.2218 11.2218 12.0830 12.0830 13.0673 13.0673 13.2290 13.2290 13.4538 13.4538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1681 ( 2509 PWs) bands (ev): -2.0149 -2.0149 -0.5127 -0.5127 5.4019 5.4019 6.9082 6.9082 7.2221 7.2221 7.6481 7.6481 8.3996 8.3996 8.8123 8.8123 9.9187 9.9187 10.3249 10.3249 10.6789 10.6789 10.8210 10.8210 11.1996 11.1996 11.6982 11.6982 11.9967 11.9967 12.4292 12.4292 12.7518 12.7518 13.7188 13.7188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3362 ( 2508 PWs) bands (ev): -1.3671 -1.3671 -1.3663 -1.3663 6.1511 6.1511 6.1677 6.1677 7.8915 7.8915 7.9766 7.9766 8.4110 8.4110 8.4547 8.4547 10.2258 10.2258 10.2675 10.2675 10.4910 10.4910 10.5168 10.5168 11.5548 11.5548 11.6452 11.6452 11.9026 11.9026 11.9428 11.9428 12.8623 12.8623 12.9830 12.9830 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 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2528 PWs) bands (ev): -1.4401 -1.4401 -0.0476 -0.0476 5.3084 5.3084 5.9840 5.9840 6.4946 6.4946 7.2360 7.2360 7.9556 7.9556 8.2869 8.2869 9.6234 9.6234 10.7257 10.7257 10.8061 10.8061 10.9482 10.9482 10.9881 10.9881 11.1721 11.1721 11.5787 11.5787 12.3717 12.3717 13.0540 13.0540 13.3413 13.3413 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1681 ( 2512 PWs) bands (ev): -1.2607 -1.2607 -0.2753 -0.2753 5.0380 5.0380 5.6886 5.6886 6.9843 6.9843 7.5747 7.5747 7.8069 7.8069 8.4516 8.4516 9.8377 9.8377 10.4903 10.4903 10.7501 10.7501 10.9061 10.9061 10.9619 10.9619 11.3556 11.3556 11.4912 11.4912 12.3169 12.3169 12.6633 12.6633 13.7730 13.7730 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 0.9999 0.9999 0.3065 0.3065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3362 ( 2498 PWs) bands (ev): -0.7948 -0.7948 -0.7924 -0.7924 5.1600 5.1600 5.1775 5.1775 7.2943 7.2943 7.4209 7.4209 8.3714 8.3714 8.4603 8.4603 10.2008 10.2008 10.2167 10.2167 10.7588 10.7588 10.7692 10.7692 11.0514 11.0514 11.0690 11.0690 11.8483 11.8483 11.8633 11.8633 13.2597 13.2597 13.3557 13.3557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2512 PWs) bands (ev): -0.7585 -0.7585 -0.3109 -0.3109 4.5746 4.5746 6.3077 6.3077 6.9322 6.9322 7.2034 7.2034 7.3833 7.3833 7.8332 7.8332 9.6876 9.6876 10.6860 10.6860 10.7930 10.7930 10.8521 10.8521 10.9603 10.9603 11.1296 11.1296 11.2272 11.2272 12.2045 12.2045 12.8358 12.8358 13.3161 13.3161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1681 ( 2513 PWs) bands (ev): -0.6671 -0.6671 -0.3403 -0.3403 4.4817 4.4817 5.4815 5.4815 6.7305 6.7305 7.5356 7.5356 7.8862 7.8862 8.1989 8.1989 9.8325 9.8325 10.6220 10.6220 10.6929 10.6929 10.8907 10.8907 11.0165 11.0165 11.0858 11.0858 11.3090 11.3090 12.3860 12.3860 12.6335 12.6335 13.4143 13.4143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3362 ( 2514 PWs) bands (ev): -0.4746 -0.4746 -0.4708 -0.4708 4.6580 4.6580 4.6709 4.6709 7.0310 7.0310 7.1580 7.1580 8.3448 8.3448 8.4457 8.4457 10.2569 10.2569 10.2652 10.2652 10.7879 10.7879 10.8028 10.8028 10.9866 10.9866 10.9867 10.9867 11.7239 11.7239 11.7393 11.7393 13.7219 13.7219 13.8275 13.8275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2514 PWs) bands (ev): -0.7167 -0.7167 -0.1982 -0.1982 4.7358 4.7358 5.9691 5.9691 6.5034 6.5034 7.0235 7.0235 7.6094 7.6094 7.8995 7.8995 9.9252 9.9252 10.6991 10.6991 10.8404 10.8404 10.8908 10.8908 10.9985 10.9985 11.1254 11.1254 11.4132 11.4132 12.2285 12.2285 12.4758 12.4758 12.5167 12.5167 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 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1681 ( 2519 PWs) bands (ev): -0.6215 -0.6215 -0.2479 -0.2479 4.9231 4.9231 5.4065 5.4065 6.0507 6.0507 7.1636 7.1636 7.8562 7.8562 8.1733 8.1733 10.0814 10.0814 10.5556 10.5556 10.6947 10.6947 10.9298 10.9298 10.9858 10.9858 11.2332 11.2332 11.3028 11.3028 11.8333 11.8333 12.9014 12.9014 13.4525 13.4525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3362 ( 2506 PWs) bands (ev): -0.4149 -0.4149 -0.4091 -0.4091 5.0551 5.0551 5.1182 5.1182 6.1386 6.1386 6.3094 6.3094 8.3707 8.3707 8.4627 8.4627 10.3665 10.3665 10.3736 10.3736 10.6677 10.6677 10.6849 10.6849 11.0940 11.0940 11.0985 11.0985 11.5100 11.5100 11.5390 11.5390 14.0095 14.0095 14.1206 14.1206 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 0.1000 0.1000 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4801 ev ! total energy = -179.51139384 Ry Harris-Foulkes estimate = -179.51139384 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.87339752 Ry hartree contribution = 27.95834105 Ry xc contribution = -95.18538520 Ry ewald contribution = -113.15756243 Ry smearing contrib. (-TS) = -0.00018478 Ry convergence has been achieved in 10 iterations Writing output data file FeTe.save init_run : 1.08s CPU 1.20s WALL ( 1 calls) electrons : 13.89s CPU 14.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.45s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.08s CPU 11.41s WALL ( 10 calls) sum_band : 2.23s CPU 2.30s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.02s WALL ( 11 calls) newd : 0.58s CPU 0.59s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 504 calls) cegterg : 10.37s CPU 10.60s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.96s WALL ( 240 calls) addusdens : 0.22s CPU 0.22s WALL ( 10 calls) Called by *egterg: h_psi : 5.90s CPU 6.13s WALL ( 981 calls) s_psi : 0.59s CPU 0.56s WALL ( 981 calls) g_psi : 0.02s CPU 0.01s WALL ( 717 calls) cdiaghg : 3.43s CPU 3.44s WALL ( 957 calls) cegterg:over : 0.28s CPU 0.27s WALL ( 717 calls) cegterg:upda : 0.18s CPU 0.19s WALL ( 717 calls) cegterg:last : 0.05s CPU 0.08s WALL ( 240 calls) cdiaghg:chol : 0.16s CPU 0.19s WALL ( 957 calls) cdiaghg:inve : 0.10s CPU 0.08s WALL ( 957 calls) cdiaghg:para : 0.28s CPU 0.22s WALL ( 1914 calls) Called by h_psi: h_psi:vloc : 4.84s CPU 4.95s WALL ( 981 calls) h_psi:vnl : 1.04s CPU 1.16s WALL ( 981 calls) add_vuspsi : 0.62s CPU 0.65s WALL ( 981 calls) General routines calbec : 0.57s CPU 0.66s WALL ( 1221 calls) fft : 0.04s CPU 0.05s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 5.28s CPU 5.46s WALL ( 117068 calls) interpolate : 0.00s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 2.72s CPU 2.82s WALL ( 117477 calls) PWSCF : 17.29s CPU 18.88s WALL This run was terminated on: 18:11:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=