Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:40 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 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 26 20 5 830 563 83 Max 27 21 6 837 573 92 Sum 955 745 211 29981 20429 3185 bravais-lattice index = 14 lattice parameter (alat) = 7.6685 a.u. unit-cell volume = 484.8522 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 7.668508 celldm(2)= 1.000000 celldm(3)= 1.241498 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 1.241498 ) 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 0.805478 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 ) ( 0.6207491 ) 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1610957), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3221913), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1610957), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3221913), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1610957), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3221913), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1610957), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3221913), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1610957), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3221913), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1610957), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3221913), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1610957), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3221913), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1610957), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3221913), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 29981 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 20429 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 144, 48) NL pseudopotentials 0.18 Mb ( 72, 164) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 837) G-vector shells 0.00 Mb ( 432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 144, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.24 Mb ( 164, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 39.99645, renormalised to 40.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 21.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.2 secs total energy = -268.06674354 Ry Harris-Foulkes estimate = -268.45702821 Ry estimated scf accuracy < 0.47087344 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 4.2 total cpu time spent up to now is 7.3 secs total energy = -267.14928541 Ry Harris-Foulkes estimate = -271.72548777 Ry estimated scf accuracy < 37.41678727 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 4.1 total cpu time spent up to now is 10.3 secs total energy = -268.39877235 Ry Harris-Foulkes estimate = -268.45017714 Ry estimated scf accuracy < 0.26051424 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.1 secs total energy = -268.42751954 Ry Harris-Foulkes estimate = -268.43915017 Ry estimated scf accuracy < 0.04817193 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.5 total cpu time spent up to now is 14.2 secs total energy = -268.43022321 Ry Harris-Foulkes estimate = -268.43618549 Ry estimated scf accuracy < 0.07935398 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.7 secs total energy = -268.43364325 Ry Harris-Foulkes estimate = -268.43377564 Ry estimated scf accuracy < 0.00269881 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 3.5 total cpu time spent up to now is 17.7 secs total energy = -268.43387581 Ry Harris-Foulkes estimate = -268.43404412 Ry estimated scf accuracy < 0.00283845 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 19.2 secs total energy = -268.43396896 Ry Harris-Foulkes estimate = -268.43397973 Ry estimated scf accuracy < 0.00005940 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 4.7 total cpu time spent up to now is 22.0 secs total energy = -268.43400743 Ry Harris-Foulkes estimate = -268.43400938 Ry estimated scf accuracy < 0.00001412 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 1.3 total cpu time spent up to now is 23.5 secs total energy = -268.43400513 Ry Harris-Foulkes estimate = -268.43400789 Ry estimated scf accuracy < 0.00000808 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 3.1 total cpu time spent up to now is 25.7 secs total energy = -268.43400715 Ry Harris-Foulkes estimate = -268.43400753 Ry estimated scf accuracy < 0.00000328 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-09, avg # of iterations = 1.0 total cpu time spent up to now is 27.2 secs total energy = -268.43400686 Ry Harris-Foulkes estimate = -268.43400723 Ry estimated scf accuracy < 0.00000099 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.5 secs total energy = -268.43400710 Ry Harris-Foulkes estimate = -268.43400726 Ry estimated scf accuracy < 0.00000057 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 31.2 secs total energy = -268.43400715 Ry Harris-Foulkes estimate = -268.43400715 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 4.2 total cpu time spent up to now is 33.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2559 PWs) bands (ev): 0.4885 0.4885 4.3167 4.3167 7.1391 7.1391 8.3944 8.3944 8.4369 8.4369 9.8300 9.8300 9.8471 9.8471 9.8766 9.8766 10.1578 10.1578 10.1705 10.1705 10.4874 10.4874 10.4904 10.4904 12.1138 12.1138 12.1797 12.1797 12.2595 12.2595 12.7057 12.7057 12.7329 12.7329 12.8122 12.8122 12.8664 12.8664 13.0663 13.0663 13.5397 13.5397 13.5652 13.5652 14.2855 14.2855 15.6904 15.6904 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 0.9981 0.9981 0.9865 0.9865 0.1765 0.1765 0.0040 0.0040 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 0.1611 ( 2565 PWs) bands (ev): 0.7207 0.7207 3.6309 3.6309 7.7214 7.7214 8.4575 8.4575 8.4987 8.4987 9.4485 9.4485 9.4706 9.4706 9.9456 9.9456 10.4398 10.4398 10.4542 10.4542 10.5208 10.5208 10.5226 10.5226 12.0089 12.0089 12.2560 12.2560 12.3105 12.3105 12.7086 12.7086 12.7251 12.7251 12.8169 12.8169 12.8576 12.8576 12.9543 12.9543 13.4300 13.4300 13.4413 13.4413 14.6273 14.6273 15.4659 15.4659 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 0.9977 0.9977 0.9923 0.9923 0.1324 0.1324 0.0076 0.0076 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 0.3222 ( 2546 PWs) bands (ev): 1.3959 1.3959 2.4357 2.4357 8.6461 8.6461 8.6911 8.6911 8.7697 8.7697 8.9901 8.9901 9.0229 9.0229 9.6975 9.6975 10.5959 10.5959 10.6004 10.6004 10.6158 10.6158 10.6274 10.6274 11.8339 11.8339 12.3647 12.3647 12.5960 12.5960 12.5999 12.5999 12.7107 12.7107 12.7306 12.7306 12.8686 12.8686 12.8701 12.8701 13.1183 13.1183 13.1415 13.1415 14.9785 14.9785 15.0650 15.0650 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 0.9973 0.9973 0.9885 0.9885 0.0034 0.0034 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2551 PWs) bands (ev): 0.7222 0.7222 4.2926 4.2926 7.3223 7.3223 8.3854 8.3854 8.5545 8.5545 9.0755 9.0755 9.8992 9.8992 10.0939 10.0939 10.2373 10.2373 10.2555 10.2555 10.4181 10.4181 10.5035 10.5035 12.0423 12.0423 12.1253 12.1253 12.1747 12.1747 12.6326 12.6326 12.6756 12.6756 12.7096 12.7096 12.7275 12.7275 13.1287 13.1287 13.4515 13.4515 13.5262 13.5262 14.1776 14.1776 14.7402 14.7402 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 0.9998 0.9998 0.9975 0.9975 0.9909 0.9909 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 0.1611 ( 2560 PWs) bands (ev): 0.9507 0.9507 3.7209 3.7209 7.5079 7.5079 8.6046 8.6046 8.7072 8.7072 8.9785 8.9785 9.5409 9.5409 9.8634 9.8634 10.3897 10.3897 10.4953 10.4953 10.5627 10.5627 10.6619 10.6619 11.9191 11.9191 12.1224 12.1224 12.1847 12.1847 12.6315 12.6315 12.6871 12.6871 12.7098 12.7098 12.7252 12.7252 13.0602 13.0602 13.3000 13.3000 13.4065 13.4065 14.5590 14.5590 14.8814 14.8814 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 0.9995 0.9995 0.9975 0.9975 0.9923 0.9923 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 0.3222 ( 2564 PWs) bands (ev): 1.6122 1.6122 2.6168 2.6168 7.9804 7.9804 8.5488 8.5488 8.7884 8.7884 9.1062 9.1062 9.2518 9.2518 9.6739 9.6739 10.5991 10.5991 10.6257 10.6257 10.6816 10.6816 10.7526 10.7526 11.8531 11.8531 12.1894 12.1894 12.4087 12.4087 12.5174 12.5174 12.5820 12.5820 12.6052 12.6052 12.8292 12.8292 12.8497 12.8497 12.9968 12.9968 13.1250 13.1250 14.8371 14.8371 14.9257 14.9257 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 0.0580 0.0580 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2538 PWs) bands (ev): 1.3876 1.3876 4.1230 4.1230 7.6046 7.6046 7.8417 7.8417 8.7909 8.7909 8.9335 8.9335 9.8558 9.8558 10.0126 10.0126 10.1343 10.1343 10.4912 10.4912 10.5591 10.5591 10.7516 10.7516 11.8157 11.8157 11.9219 11.9219 11.9839 11.9839 12.2417 12.2417 12.5366 12.5366 12.5716 12.5716 12.6560 12.6560 12.9938 12.9938 13.2770 13.2770 13.3692 13.3692 13.4981 13.4981 13.7483 13.7483 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 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 0.1611 ( 2549 PWs) bands (ev): 1.6029 1.6029 3.8540 3.8540 7.0857 7.0857 8.0240 8.0240 8.9679 8.9679 9.1910 9.1910 9.6019 9.6019 9.7317 9.7317 10.2780 10.2780 10.5435 10.5435 10.7650 10.7650 10.9869 10.9869 11.6489 11.6489 11.8819 11.8819 11.9335 11.9335 12.2538 12.2538 12.4199 12.4199 12.6179 12.6179 12.6653 12.6653 12.9156 12.9156 13.0902 13.0902 13.2387 13.2387 13.6189 13.6189 14.1254 14.1254 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3222 ( 2561 PWs) bands (ev): 2.2143 2.2143 3.0830 3.0830 7.1090 7.1090 7.6393 7.6393 9.1015 9.1015 9.3577 9.3577 9.4141 9.4141 9.6247 9.6247 10.5538 10.5538 10.6952 10.6952 10.8433 10.8433 10.9754 10.9754 11.6634 11.6634 11.8465 11.8465 12.0818 12.0818 12.2521 12.2521 12.2989 12.2989 12.4785 12.4785 12.6417 12.6417 12.8017 12.8017 12.8557 12.8557 12.9206 12.9206 13.9016 13.9016 14.1154 14.1154 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 0.3177 0.3177 0.0087 0.0087 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2570 PWs) bands (ev): 2.3137 2.3137 3.5998 3.5998 6.7151 6.7151 8.5638 8.5638 9.2074 9.2074 9.3886 9.3886 9.4476 9.4476 9.8687 9.8687 9.9231 9.9231 10.6838 10.6838 10.7971 10.7971 11.0007 11.0007 11.5174 11.5174 11.6939 11.6939 11.7504 11.7504 11.9119 11.9119 12.2679 12.2679 12.5641 12.5641 12.6435 12.6435 12.6731 12.6731 12.8607 12.8607 12.8867 12.8867 13.1484 13.1484 13.5073 13.5073 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 0.9998 0.9998 0.0060 0.0060 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1611 ( 2551 PWs) bands (ev): 2.4967 2.4967 3.6296 3.6296 6.5054 6.5054 7.8129 7.8129 9.0385 9.0385 9.4362 9.4362 9.7630 9.7630 9.8029 9.8029 10.1634 10.1634 10.5886 10.5886 11.0922 11.0922 11.1399 11.1399 11.3522 11.3522 11.5330 11.5330 11.7741 11.7741 11.9093 11.9093 12.2177 12.2177 12.5044 12.5044 12.6148 12.6148 12.7382 12.7382 12.7739 12.7739 12.8586 12.8586 13.2925 13.2925 13.5650 13.5650 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 0.9802 0.9802 0.7814 0.7814 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3222 ( 2551 PWs) bands (ev): 2.9786 2.9786 3.4842 3.4842 6.3300 6.3300 6.8616 6.8616 9.1813 9.1813 9.4609 9.4609 9.5877 9.5877 9.6907 9.6907 10.5081 10.5081 10.7438 10.7438 10.9795 10.9795 11.0370 11.0370 11.4235 11.4235 11.6030 11.6030 11.7671 11.7671 12.0416 12.0416 12.2799 12.2799 12.3730 12.3730 12.5281 12.5281 12.5712 12.5712 12.7832 12.7832 12.8486 12.8486 13.3233 13.3233 13.4300 13.4300 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 0.6438 0.6438 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2560 PWs) bands (ev): 1.1725 1.1725 4.2028 4.2028 7.6746 7.6746 8.2436 8.2436 8.3122 8.3122 8.8195 8.8195 9.8891 9.8891 9.9701 9.9701 10.3784 10.3784 10.4059 10.4059 10.4408 10.4408 10.6750 10.6750 11.9158 11.9158 11.9680 11.9680 12.0054 12.0054 12.4280 12.4280 12.5733 12.5733 12.6262 12.6262 12.6633 12.6633 13.0606 13.0606 13.2831 13.2831 13.5204 13.5204 13.7971 13.7971 13.8633 13.8633 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 0.9999 0.9999 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 0.1611 ( 2551 PWs) bands (ev): 1.3926 1.3926 3.8379 3.8379 7.2882 7.2882 8.2484 8.2484 8.7976 8.7976 8.9829 8.9829 9.6193 9.6193 9.7154 9.7154 10.3704 10.3704 10.5413 10.5413 10.6657 10.6657 10.9158 10.9158 11.6962 11.6962 11.9151 11.9151 12.0774 12.0774 12.3807 12.3807 12.5245 12.5245 12.6164 12.6164 12.7210 12.7210 13.0338 13.0338 13.0597 13.0597 13.3133 13.3133 14.0223 14.0223 14.0983 14.0983 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 0.9943 0.9943 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 0.3222 ( 2561 PWs) bands (ev): 2.0227 2.0227 2.9433 2.9433 7.4140 7.4140 7.9376 7.9376 8.8900 8.8900 9.1899 9.1899 9.5027 9.5027 9.5856 9.5856 10.5912 10.5912 10.6817 10.6817 10.7849 10.7849 10.9238 10.9238 11.7212 11.7212 11.9199 11.9199 12.2271 12.2271 12.3599 12.3599 12.4181 12.4181 12.4335 12.4335 12.7624 12.7624 12.7764 12.7764 12.8160 12.8160 13.0199 13.0199 14.4252 14.4252 14.4726 14.4726 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 0.8929 0.8929 0.7494 0.7494 0.1397 0.1397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2549 PWs) bands (ev): 1.9855 1.9855 3.8875 3.8875 7.1555 7.1555 8.3116 8.3116 8.3924 8.3924 9.0153 9.0153 9.6852 9.6852 10.2095 10.2095 10.3732 10.3732 10.5166 10.5166 10.6947 10.6947 10.9097 10.9097 11.6487 11.6487 11.6527 11.6527 11.8148 11.8148 12.1384 12.1384 12.3729 12.3729 12.5469 12.5469 12.6604 12.6604 12.7426 12.7426 12.9271 12.9271 13.0456 13.0456 13.0944 13.0944 13.5829 13.5829 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 0.9999 0.9999 0.9727 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1611 ( 2549 PWs) bands (ev): 2.1837 2.1837 3.8139 3.8139 6.9465 6.9465 7.6392 7.6392 8.7529 8.7529 9.1976 9.1976 9.5591 9.5591 9.8807 9.8807 10.4807 10.4807 10.6147 10.6147 10.8956 10.8956 11.1160 11.1160 11.4387 11.4387 11.5820 11.5820 11.8832 11.8832 12.0971 12.0971 12.2552 12.2552 12.5721 12.5721 12.6242 12.6242 12.7769 12.7769 12.8511 12.8511 12.9651 12.9651 13.3449 13.3449 13.6642 13.6642 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 0.7418 0.7418 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3222 ( 2555 PWs) bands (ev): 2.7273 2.7273 3.4063 3.4063 6.7613 6.7613 7.1930 7.1930 8.7077 8.7077 9.1467 9.1467 9.5823 9.5823 9.6896 9.6896 10.6574 10.6574 10.7472 10.7472 10.9613 10.9613 11.0464 11.0464 11.4518 11.4518 11.5688 11.5688 12.0272 12.0272 12.1353 12.1353 12.2299 12.2299 12.4351 12.4351 12.5649 12.5649 12.6289 12.6289 12.7813 12.7813 12.8183 12.8183 13.5803 13.5803 13.7936 13.7936 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 0.6752 0.6752 0.1209 0.1209 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2558 PWs) bands (ev): 2.7111 2.7111 3.3990 3.3990 6.6400 6.6400 8.6305 8.6305 8.9555 8.9555 8.9712 8.9712 9.2215 9.2215 10.3109 10.3109 10.4157 10.4157 10.5439 10.5439 10.8135 10.8135 11.0919 11.0919 11.5075 11.5075 11.6779 11.6779 11.7260 11.7260 11.8172 11.8172 12.2238 12.2238 12.4893 12.4893 12.5199 12.5199 12.6575 12.6575 12.7514 12.7514 12.7877 12.7877 12.9448 12.9448 13.6387 13.6387 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 0.9999 0.9999 0.9494 0.9494 0.5659 0.5659 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1611 ( 2561 PWs) bands (ev): 2.8708 2.8708 3.4857 3.4857 6.5485 6.5485 7.8957 7.8957 8.3243 8.3243 9.4370 9.4370 9.4895 9.4895 10.0181 10.0181 10.4102 10.4102 10.6901 10.6901 11.1234 11.1234 11.1565 11.1565 11.4148 11.4148 11.4372 11.4372 11.7613 11.7613 11.8445 11.8445 12.2424 12.2424 12.4849 12.4849 12.5194 12.5194 12.6568 12.6568 12.7099 12.7099 12.8268 12.8268 13.1651 13.1651 13.4957 13.4957 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 0.9999 0.9999 0.9975 0.9975 0.0685 0.0685 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3222 ( 2551 PWs) bands (ev): 3.2599 3.2599 3.5479 3.5479 6.3877 6.3877 6.8480 6.8480 8.4771 8.4771 9.0712 9.0712 9.6586 9.6586 9.7750 9.7750 10.6897 10.6897 10.8010 10.8010 11.0701 11.0701 11.1115 11.1115 11.3517 11.3517 11.3971 11.3971 11.8842 11.8842 11.9312 11.9312 12.3414 12.3414 12.3661 12.3661 12.4702 12.4702 12.7025 12.7025 12.7346 12.7346 12.8047 12.8047 13.2838 13.2838 13.2947 13.2947 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 0.9985 0.9985 0.9847 0.9847 0.2719 0.2719 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2568 PWs) bands (ev): 2.7763 2.7763 3.4991 3.4991 6.6992 6.6992 8.1361 8.1361 8.6151 8.6151 9.0108 9.0108 9.5250 9.5250 10.0772 10.0772 10.5476 10.5476 10.8498 10.8498 10.9855 10.9855 11.0442 11.0442 11.5417 11.5417 11.6005 11.6005 11.7486 11.7486 12.0044 12.0044 12.1353 12.1353 12.4245 12.4245 12.4572 12.4572 12.5804 12.5804 12.6373 12.6373 12.7898 12.7898 12.9028 12.9028 13.6241 13.6241 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 0.5273 0.5273 0.0003 0.0003 0.0000 0.0000 k = 0.2857 0.4949 0.1611 ( 2553 PWs) bands (ev): 2.9356 2.9356 3.5707 3.5707 6.8691 6.8691 7.4880 7.4880 8.1072 8.1072 9.2090 9.2090 9.6607 9.6607 9.7052 9.7052 10.6152 10.6152 10.9326 10.9326 11.0379 11.0379 11.1091 11.1091 11.4873 11.4873 11.5200 11.5200 11.7318 11.7318 11.9817 11.9817 12.1479 12.1479 12.4490 12.4490 12.5084 12.5084 12.6670 12.6670 12.7218 12.7218 12.8301 12.8301 12.9906 12.9906 13.5116 13.5116 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 0.9999 0.9999 0.9940 0.9940 0.0545 0.0545 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3222 ( 2550 PWs) bands (ev): 3.3204 3.3204 3.6072 3.6072 6.8572 6.8572 6.9633 6.9633 7.7948 7.7948 8.5180 8.5180 9.7329 9.7329 9.7589 9.7589 10.7873 10.7873 10.9168 10.9168 11.0298 11.0298 11.0708 11.0708 11.3854 11.3854 11.4364 11.4364 11.8367 11.8367 11.9739 11.9739 12.3081 12.3081 12.4955 12.4955 12.5713 12.5713 12.6098 12.6098 12.7225 12.7225 12.8676 12.8676 13.2034 13.2034 13.3612 13.3612 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 0.9937 0.9937 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7913 ev ! total energy = -268.43400716 Ry Harris-Foulkes estimate = -268.43400716 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.16451881 Ry hartree contribution = 41.94915989 Ry xc contribution = -136.81018637 Ry ewald contribution = -185.73657610 Ry smearing contrib. (-TS) = -0.00092339 Ry convergence has been achieved in 15 iterations Writing output data file Fe2Ge.save init_run : 1.00s CPU 1.09s WALL ( 1 calls) electrons : 30.00s CPU 31.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.90s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.64s CPU 25.69s WALL ( 15 calls) sum_band : 4.58s CPU 4.66s WALL ( 15 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.03s CPU 0.03s WALL ( 16 calls) newd : 0.72s CPU 0.74s WALL ( 16 calls) mix_rho : 0.02s CPU 0.02s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 744 calls) cegterg : 23.54s CPU 23.93s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.56s WALL ( 360 calls) addusdens : 0.18s CPU 0.19s WALL ( 15 calls) Called by *egterg: h_psi : 14.99s CPU 15.31s WALL ( 1336 calls) s_psi : 1.19s CPU 1.20s WALL ( 1336 calls) g_psi : 0.02s CPU 0.03s WALL ( 952 calls) cdiaghg : 6.18s CPU 6.29s WALL ( 1312 calls) cegterg:over : 0.64s CPU 0.59s WALL ( 952 calls) cegterg:upda : 0.43s CPU 0.41s WALL ( 952 calls) cegterg:last : 0.23s CPU 0.24s WALL ( 401 calls) cdiaghg:chol : 0.38s CPU 0.36s WALL ( 1312 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 1312 calls) cdiaghg:para : 0.36s CPU 0.36s WALL ( 2624 calls) Called by h_psi: h_psi:vloc : 12.33s CPU 12.66s WALL ( 1336 calls) h_psi:vnl : 2.63s CPU 2.62s WALL ( 1336 calls) add_vuspsi : 1.40s CPU 1.42s WALL ( 1336 calls) General routines calbec : 1.66s CPU 1.58s WALL ( 1696 calls) fft : 0.06s CPU 0.07s WALL ( 480 calls) ffts : 0.01s CPU 0.02s WALL ( 124 calls) fftw : 13.66s CPU 14.13s WALL ( 227852 calls) interpolate : 0.03s CPU 0.04s WALL ( 124 calls) Parallel routines fft_scatter : 5.21s CPU 5.42s WALL ( 228456 calls) PWSCF : 33.01s CPU 35.99s WALL This run was terminated on: 18: 5:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=