Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:38 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 58 23 6 2731 683 106 Max 60 24 8 2740 710 111 Sum 2095 847 253 98453 25263 3925 bravais-lattice index = 14 lattice parameter (alat) = 8.1542 a.u. unit-cell volume = 597.3943 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 8.154168 celldm(2)= 1.000000 celldm(3)= 1.272306 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 1.272306 ) 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 0.785974 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Bi 15.00 208.98040 Bi( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( -0.6361530 ) 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 ) ( 0.6361530 ) 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 ) ( -0.6361530 ) 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 ) ( -0.6361530 ) 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 ) ( 0.6361530 ) 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 ) ( 0.6361530 ) 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 ) ( 0.6361530 ) 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 ) ( -0.6361530 ) 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 ) ( 0.6361530 ) 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 ) ( 0.6361530 ) 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 ) ( -0.6361530 ) 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 ) ( -0.6361530 ) 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 0.1571949), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3143898), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1571949), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3143898), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1571949), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3143898), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1571949), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3143898), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1571949), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3143898), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1571949), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3143898), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1571949), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3143898), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1571949), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3143898), 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: 98453 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 25263 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 188, 60) NL pseudopotentials 0.20 Mb ( 94, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2736) G-vector shells 0.01 Mb ( 1291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 188, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 49.99794, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 50.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.5 total cpu time spent up to now is 10.2 secs total energy = -439.94876525 Ry Harris-Foulkes estimate = -439.98535435 Ry estimated scf accuracy < 0.08332668 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -439.95272562 Ry Harris-Foulkes estimate = -439.96328230 Ry estimated scf accuracy < 0.01546694 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 3.0 total cpu time spent up to now is 15.6 secs total energy = -439.95555483 Ry Harris-Foulkes estimate = -439.96530710 Ry estimated scf accuracy < 0.02447647 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -439.96024933 Ry Harris-Foulkes estimate = -439.96032879 Ry estimated scf accuracy < 0.00022918 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 4.0 total cpu time spent up to now is 21.9 secs total energy = -439.96035564 Ry Harris-Foulkes estimate = -439.96036609 Ry estimated scf accuracy < 0.00002351 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 2.8 total cpu time spent up to now is 24.6 secs total energy = -439.96036064 Ry Harris-Foulkes estimate = -439.96036236 Ry estimated scf accuracy < 0.00000442 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 27.1 secs total energy = -439.96036148 Ry Harris-Foulkes estimate = -439.96036149 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 4.0 total cpu time spent up to now is 31.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3125 PWs) bands (ev): -10.0056 -10.0056 -10.0029 -10.0029 -9.9798 -9.9798 -9.9671 -9.9671 -7.0709 -7.0709 -7.0351 -7.0351 -7.0267 -7.0267 -7.0248 -7.0248 -7.0034 -7.0034 -6.9752 -6.9752 1.1842 1.1842 4.3917 4.3917 8.0116 8.0116 8.8479 8.8479 8.8622 8.8622 9.0509 9.0509 10.2172 10.2172 10.5195 10.5195 11.1890 11.1890 11.9370 11.9370 12.4967 12.4967 13.0505 13.0505 13.3178 13.3178 15.5778 15.5778 15.6325 15.6325 16.5372 16.5372 16.7595 16.7595 17.6051 17.6051 17.6467 17.6467 18.3266 18.3266 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 0.0000 0.0000 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 0.1572 ( 3136 PWs) bands (ev): -10.0019 -10.0019 -10.0007 -10.0007 -9.9821 -9.9821 -9.9707 -9.9707 -7.0619 -7.0619 -7.0386 -7.0386 -7.0371 -7.0371 -7.0129 -7.0129 -7.0008 -7.0008 -6.9845 -6.9845 1.3775 1.3775 3.8183 3.8183 8.6430 8.6430 9.1077 9.1077 9.1654 9.1654 9.2002 9.2002 10.2607 10.2607 10.6757 10.6757 11.0947 11.0947 11.2884 11.2884 12.1534 12.1534 12.5726 12.5726 13.9503 13.9503 14.4051 14.4051 15.5658 15.5658 16.1966 16.1966 17.2915 17.2915 17.8807 17.8807 18.2425 18.2425 18.4044 18.4044 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 0.9732 0.9732 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 0.3144 ( 3184 PWs) bands (ev): -9.9950 -9.9950 -9.9921 -9.9921 -9.9879 -9.9879 -9.9802 -9.9802 -7.0435 -7.0435 -7.0434 -7.0434 -7.0382 -7.0382 -7.0086 -7.0086 -7.0029 -7.0029 -6.9989 -6.9989 1.9395 1.9395 2.8094 2.8094 9.4167 9.4167 9.6029 9.6029 9.8763 9.8763 9.9906 9.9906 10.0841 10.0841 10.2974 10.2974 11.1555 11.1555 11.2031 11.2031 11.6792 11.6792 11.7868 11.7868 13.0146 13.0146 13.3142 13.3142 15.7980 15.7980 16.7182 16.7182 17.1728 17.1728 17.9057 17.9057 19.2234 19.2234 19.2327 19.2327 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 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 0.1650-0.0000 ( 3137 PWs) bands (ev): -10.0030 -10.0030 -9.9994 -9.9994 -9.9812 -9.9812 -9.9694 -9.9694 -7.0659 -7.0659 -7.0331 -7.0331 -7.0308 -7.0308 -7.0170 -7.0170 -7.0017 -7.0017 -6.9807 -6.9807 1.3946 1.3946 4.2278 4.2278 8.2888 8.2888 8.7877 8.7877 8.9769 8.9769 9.3182 9.3182 10.0923 10.0923 10.4405 10.4405 10.9973 10.9973 11.8313 11.8313 12.3440 12.3440 12.7483 12.7483 13.1036 13.1036 14.2892 14.2892 15.3958 15.3958 15.9981 15.9981 17.0348 17.0348 17.9545 17.9545 18.3974 18.3974 19.1156 19.1156 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 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 0.1650 0.1572 ( 3136 PWs) bands (ev): -10.0018 -10.0018 -9.9956 -9.9956 -9.9838 -9.9838 -9.9717 -9.9717 -7.0588 -7.0588 -7.0372 -7.0372 -7.0350 -7.0350 -7.0100 -7.0100 -7.0006 -7.0006 -6.9873 -6.9873 1.5800 1.5800 3.7868 3.7868 8.5008 8.5008 9.0948 9.0948 9.1458 9.1458 9.7362 9.7362 10.1111 10.1111 10.5695 10.5695 10.7811 10.7811 11.3603 11.3603 12.1074 12.1074 12.4590 12.4590 13.4860 13.4860 14.3725 14.3725 14.7619 14.7619 15.9292 15.9292 16.7314 16.7314 17.9042 17.9042 18.5574 18.5574 19.1596 19.1596 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 0.9975 0.9975 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 0.1650 0.3144 ( 3143 PWs) bands (ev): -9.9971 -9.9971 -9.9901 -9.9901 -9.9873 -9.9873 -9.9783 -9.9783 -7.0457 -7.0457 -7.0421 -7.0421 -7.0337 -7.0337 -7.0127 -7.0127 -6.9999 -6.9999 -6.9948 -6.9948 2.1135 2.1135 2.9162 2.9162 9.0119 9.0119 9.5613 9.5613 9.6772 9.6772 9.8963 9.8963 10.1484 10.1484 10.3463 10.3463 11.1067 11.1067 11.2978 11.2978 11.6609 11.6609 11.7444 11.7444 13.2394 13.2394 13.6354 13.6354 15.1370 15.1370 15.7830 15.7830 16.5517 16.5517 17.2047 17.2047 18.8435 18.8435 19.1918 19.1918 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 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 0.3299-0.0000 ( 3145 PWs) bands (ev): -9.9973 -9.9973 -9.9918 -9.9918 -9.9837 -9.9837 -9.9749 -9.9749 -7.0553 -7.0553 -7.0370 -7.0370 -7.0226 -7.0226 -7.0157 -7.0157 -6.9976 -6.9976 -6.9851 -6.9851 1.9814 1.9814 3.8671 3.8671 8.3229 8.3229 8.9811 8.9811 9.1395 9.1395 9.6281 9.6281 10.1087 10.1087 10.5067 10.5067 10.5757 10.5757 11.5836 11.5836 11.8630 11.8630 12.5835 12.5835 12.9168 12.9168 13.2613 13.2613 14.5322 14.5322 14.7605 14.7605 16.8716 16.8716 18.1997 18.1997 18.4426 18.4426 19.5550 19.5551 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 0.0032 0.0032 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 0.1572 ( 3148 PWs) bands (ev): -9.9980 -9.9980 -9.9886 -9.9886 -9.9862 -9.9862 -9.9748 -9.9748 -7.0526 -7.0526 -7.0373 -7.0373 -7.0257 -7.0257 -7.0112 -7.0112 -7.0015 -7.0015 -6.9851 -6.9851 2.1378 2.1378 3.6646 3.6646 8.4832 8.4832 8.8037 8.8037 9.2214 9.2214 9.6073 9.6073 10.2928 10.2928 10.4718 10.4718 10.9338 10.9338 11.4254 11.4254 11.9078 11.9078 12.1780 12.1780 12.8085 12.8085 13.8041 13.8041 14.1842 14.1842 14.5101 14.5101 16.8061 16.8061 17.7622 17.7622 17.9988 17.9988 19.1096 19.1096 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 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3144 ( 3144 PWs) bands (ev): -9.9966 -9.9966 -9.9923 -9.9923 -9.9817 -9.9817 -9.9767 -9.9767 -7.0464 -7.0464 -7.0390 -7.0390 -7.0267 -7.0267 -7.0164 -7.0164 -6.9967 -6.9967 -6.9883 -6.9883 2.5691 2.5691 3.1519 3.1519 8.5660 8.5660 8.7839 8.7839 9.6016 9.6016 9.8892 9.8892 10.1415 10.1415 10.5307 10.5307 11.1019 11.1019 11.3112 11.3112 11.6979 11.6979 11.7225 11.7225 12.9105 12.9105 13.3359 13.3359 14.4931 14.4931 15.1565 15.1565 15.8174 15.8174 16.6097 16.6097 18.4039 18.4039 19.0728 19.0728 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 0.0536 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3162 PWs) bands (ev): -9.9913 -9.9913 -9.9905 -9.9905 -9.9821 -9.9821 -9.9796 -9.9796 -7.0449 -7.0449 -7.0404 -7.0404 -7.0291 -7.0291 -7.0133 -7.0133 -6.9903 -6.9903 -6.9826 -6.9826 2.7654 2.7654 3.4232 3.4232 7.4681 7.4681 9.0694 9.0694 9.2991 9.2991 9.8059 9.8059 10.5993 10.5993 10.7232 10.7232 11.2589 11.2589 11.4183 11.4183 11.8995 11.8995 12.2439 12.2439 12.5690 12.5690 12.9630 12.9630 13.0077 13.0077 13.6087 13.6087 16.6859 16.6859 18.3733 18.3733 18.5973 18.5973 19.1361 19.1361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1572 ( 3142 PWs) bands (ev): -9.9944 -9.9944 -9.9883 -9.9883 -9.9833 -9.9833 -9.9772 -9.9772 -7.0496 -7.0496 -7.0344 -7.0344 -7.0224 -7.0224 -7.0143 -7.0143 -7.0016 -7.0016 -6.9784 -6.9784 2.8557 2.8557 3.3983 3.3983 7.6268 7.6268 9.2029 9.2029 9.2864 9.2864 9.4712 9.4712 10.4344 10.4344 10.6884 10.6884 11.1806 11.1806 11.6479 11.6479 11.7550 11.7550 11.9274 11.9274 12.5335 12.5335 12.6774 12.6774 13.5552 13.5552 14.0952 14.0952 16.9164 16.9164 17.0884 17.0884 17.9784 17.9784 19.0852 19.0852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3144 ( 3158 PWs) bands (ev): -9.9949 -9.9949 -9.9922 -9.9922 -9.9792 -9.9792 -9.9765 -9.9765 -7.0457 -7.0457 -7.0355 -7.0355 -7.0208 -7.0208 -7.0191 -7.0191 -6.9970 -6.9970 -6.9830 -6.9830 3.0730 3.0730 3.2872 3.2872 8.0063 8.0063 8.5577 8.5577 9.5913 9.5913 9.8999 9.8999 10.1751 10.1751 10.5781 10.5781 10.9852 10.9852 11.2036 11.2036 11.7495 11.7495 11.8317 11.8317 12.2485 12.2485 12.3348 12.3348 14.4846 14.4846 15.1561 15.1561 15.7489 15.7489 16.4158 16.4158 18.3266 18.3266 19.2766 19.2766 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 0.0955 0.0955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3147 PWs) bands (ev): -9.9992 -9.9992 -9.9933 -9.9933 -9.9835 -9.9835 -9.9732 -9.9732 -7.0587 -7.0587 -7.0334 -7.0334 -7.0273 -7.0273 -7.0146 -7.0146 -6.9985 -6.9985 -6.9853 -6.9853 1.7943 1.7943 3.9773 3.9773 8.5406 8.5406 8.7852 8.7852 9.0668 9.0668 9.7775 9.7775 9.9591 9.9591 10.3224 10.3224 10.6374 10.6374 11.6368 11.6368 11.8864 11.8864 12.5891 12.5891 12.9599 12.9599 13.5201 13.5201 14.9160 14.9160 15.9166 15.9166 16.4609 16.4609 17.2119 17.2119 19.0418 19.0418 19.3338 19.3338 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 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 = 0.1429 0.2474 0.1572 ( 3146 PWs) bands (ev): -9.9993 -9.9993 -9.9898 -9.9898 -9.9862 -9.9862 -9.9738 -9.9738 -7.0542 -7.0542 -7.0364 -7.0364 -7.0300 -7.0300 -7.0100 -7.0100 -6.9991 -6.9991 -6.9880 -6.9880 1.9612 1.9612 3.7119 3.7119 8.6146 8.6146 8.8239 8.8239 9.1820 9.1820 9.8424 9.8424 10.0625 10.0625 10.4019 10.4019 10.8401 10.8401 11.4118 11.4118 11.9683 11.9683 12.2544 12.2544 12.9049 12.9049 13.8298 13.8298 14.6955 14.6955 15.3297 15.3297 15.7671 15.7671 17.8941 17.8941 18.9949 18.9949 19.3829 19.3829 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 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 = 0.1429 0.2474 0.3144 ( 3141 PWs) bands (ev): -9.9969 -9.9969 -9.9919 -9.9919 -9.9830 -9.9830 -9.9770 -9.9770 -7.0460 -7.0460 -7.0403 -7.0403 -7.0287 -7.0287 -7.0148 -7.0148 -6.9974 -6.9974 -6.9907 -6.9907 2.4292 2.4292 3.0883 3.0883 8.6996 8.6996 9.0391 9.0391 9.5912 9.5912 9.8955 9.8955 10.0260 10.0260 10.5284 10.5284 11.1187 11.1187 11.3327 11.3327 11.6778 11.6778 11.7248 11.7248 13.2988 13.2988 13.5011 13.5011 14.4163 14.4163 14.7814 14.7814 15.8688 15.8688 17.2970 17.2970 19.0345 19.0345 19.3336 19.3336 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 0.9413 0.9413 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 ( 3158 PWs) bands (ev): -9.9948 -9.9948 -9.9878 -9.9878 -9.9840 -9.9840 -9.9779 -9.9779 -7.0518 -7.0518 -7.0355 -7.0355 -7.0231 -7.0231 -7.0173 -7.0173 -6.9932 -6.9932 -6.9825 -6.9825 2.4852 2.4852 3.6355 3.6355 7.8100 7.8100 9.0003 9.0003 9.3136 9.3136 9.7070 9.7070 10.1741 10.1741 10.5765 10.5765 10.7597 10.7597 11.3864 11.3864 11.9463 11.9463 12.4996 12.4996 12.5796 12.5796 13.1147 13.1147 13.8723 13.8723 14.7793 14.7793 16.3045 16.3045 16.7319 16.7319 18.4124 18.4124 19.3505 19.3505 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 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 0.1572 ( 3144 PWs) bands (ev): -9.9955 -9.9955 -9.9882 -9.9882 -9.9837 -9.9837 -9.9768 -9.9768 -7.0501 -7.0501 -7.0356 -7.0356 -7.0205 -7.0205 -7.0173 -7.0173 -6.9974 -6.9974 -6.9826 -6.9826 2.6046 2.6046 3.5469 3.5469 8.0052 8.0052 9.0057 9.0057 9.2132 9.2132 9.5988 9.5988 10.0533 10.0533 10.5643 10.5643 11.0545 11.0545 11.5533 11.5533 11.8440 11.8440 12.0716 12.0716 12.6569 12.6569 13.2229 13.2229 13.5233 13.5233 14.9003 14.9003 15.5041 15.5041 17.3484 17.3484 19.0062 19.0062 19.6539 19.6539 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 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 0.3144 ( 3153 PWs) bands (ev): -9.9952 -9.9952 -9.9919 -9.9919 -9.9800 -9.9800 -9.9767 -9.9767 -7.0456 -7.0456 -7.0358 -7.0358 -7.0223 -7.0223 -7.0164 -7.0164 -6.9974 -6.9974 -6.9864 -6.9864 2.9145 2.9145 3.2823 3.2823 8.3424 8.3424 8.6272 8.6272 9.5234 9.5234 9.8189 9.8189 10.0325 10.0325 10.5854 10.5854 11.0305 11.0305 11.2519 11.2519 11.6775 11.6775 11.7911 11.7911 12.5356 12.5356 12.8221 12.8221 13.6744 13.6744 14.4141 14.4141 16.1765 16.1765 17.7958 17.7958 18.8250 18.8250 19.5687 19.5687 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 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3148 PWs) bands (ev): -9.9935 -9.9935 -9.9869 -9.9869 -9.9831 -9.9831 -9.9789 -9.9789 -7.0489 -7.0489 -7.0354 -7.0354 -7.0306 -7.0306 -7.0115 -7.0115 -6.9899 -6.9899 -6.9805 -6.9805 3.1250 3.1250 3.2401 3.2401 7.2769 7.2769 8.9726 8.9726 9.2097 9.2097 9.9193 9.9193 10.1835 10.1835 10.8594 10.8594 11.1075 11.1075 11.8154 11.8154 12.1308 12.1308 12.2048 12.2048 12.5468 12.5468 12.8190 12.8190 13.0727 13.0727 13.9731 13.9731 16.1209 16.1209 16.7199 16.7199 18.2775 18.2775 19.2880 19.2880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1572 ( 3148 PWs) bands (ev): -9.9944 -9.9944 -9.9872 -9.9872 -9.9833 -9.9833 -9.9773 -9.9773 -7.0496 -7.0496 -7.0332 -7.0332 -7.0244 -7.0244 -7.0122 -7.0122 -6.9989 -6.9989 -6.9790 -6.9790 3.1638 3.1638 3.2657 3.2657 7.4925 7.4925 9.0189 9.0189 9.3124 9.3124 9.7042 9.7042 10.1532 10.1532 10.7297 10.7297 11.0532 11.0532 11.5525 11.5525 11.8228 11.8228 12.1270 12.1270 12.4697 12.4697 12.7020 12.7020 13.0949 13.0949 14.9447 14.9447 15.3894 15.3894 16.8946 16.8946 19.1489 19.1489 19.6301 19.6301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3144 ( 3147 PWs) bands (ev): -9.9944 -9.9944 -9.9906 -9.9906 -9.9801 -9.9801 -9.9764 -9.9764 -7.0453 -7.0453 -7.0322 -7.0322 -7.0200 -7.0200 -7.0166 -7.0166 -6.9991 -6.9991 -6.9845 -6.9845 3.2403 3.2403 3.2950 3.2950 8.0335 8.0335 8.6892 8.6892 9.5339 9.5339 9.7219 9.7219 10.1224 10.1224 10.5530 10.5530 10.8744 10.8744 11.1140 11.1140 11.5760 11.5760 11.8957 11.8957 12.2663 12.2663 12.3535 12.3535 13.5517 13.5517 14.3217 14.3217 16.5665 16.5665 17.8841 17.8841 18.6817 18.6817 19.6218 19.6218 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3145 PWs) bands (ev): -9.9949 -9.9949 -9.9853 -9.9853 -9.9832 -9.9832 -9.9784 -9.9784 -7.0526 -7.0526 -7.0333 -7.0333 -7.0288 -7.0288 -7.0108 -7.0108 -6.9904 -6.9904 -6.9793 -6.9793 3.0673 3.0673 3.4181 3.4181 7.2556 7.2556 8.8928 8.8928 9.0382 9.0382 9.7735 9.7735 10.1053 10.1053 10.8030 10.8030 10.8960 10.8960 11.9437 11.9437 12.0773 12.0773 12.4872 12.4872 12.5667 12.5667 13.0625 13.0625 13.7373 13.7373 14.8131 14.8131 15.1457 15.1457 15.2863 15.2863 17.9299 17.9299 20.1587 20.1587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1572 ( 3149 PWs) bands (ev): -9.9947 -9.9947 -9.9866 -9.9866 -9.9828 -9.9828 -9.9774 -9.9774 -7.0503 -7.0503 -7.0319 -7.0319 -7.0247 -7.0247 -7.0126 -7.0126 -6.9941 -6.9941 -6.9820 -6.9820 3.1206 3.1206 3.4085 3.4085 7.5513 7.5513 8.9225 8.9225 9.0615 9.0615 9.8716 9.8716 10.0318 10.0318 10.6084 10.6084 10.9310 10.9310 11.5409 11.5409 11.8851 11.8851 12.2742 12.2742 12.5734 12.5734 12.9450 12.9450 13.2377 13.2377 14.0592 14.0592 15.7698 15.7698 16.7915 16.7915 18.6668 18.6668 20.2727 20.2727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3144 ( 3147 PWs) bands (ev): -9.9942 -9.9942 -9.9885 -9.9885 -9.9818 -9.9818 -9.9764 -9.9764 -7.0450 -7.0450 -7.0291 -7.0291 -7.0186 -7.0186 -7.0150 -7.0150 -7.0008 -7.0008 -6.9877 -6.9877 3.2395 3.2395 3.3616 3.3616 8.2964 8.2964 8.8391 8.8391 9.1951 9.1951 9.7296 9.7296 10.0670 10.0670 10.4638 10.4638 10.7908 10.7908 11.0063 11.0063 11.4681 11.4681 11.8572 11.8572 12.5129 12.5129 12.6204 12.6204 13.1060 13.1060 13.4663 13.4663 17.4978 17.4978 18.4527 18.4527 19.5890 19.5890 20.4369 20.4370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4540 ev ! total energy = -439.96036152 Ry Harris-Foulkes estimate = -439.96036152 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.30793703 Ry hartree contribution = 74.11919289 Ry xc contribution = -112.21671440 Ry ewald contribution = -340.55477778 Ry smearing contrib. (-TS) = -0.00012521 Ry convergence has been achieved in 8 iterations Writing output data file BiPt.save init_run : 1.04s CPU 1.15s WALL ( 1 calls) electrons : 27.38s CPU 27.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 22.54s CPU 22.95s WALL ( 9 calls) sum_band : 3.99s CPU 4.07s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.82s CPU 0.87s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 456 calls) cegterg : 21.70s CPU 22.04s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.92s WALL ( 216 calls) addusdens : 0.70s CPU 0.69s WALL ( 9 calls) Called by *egterg: h_psi : 12.94s CPU 13.34s WALL ( 908 calls) s_psi : 0.91s CPU 0.95s WALL ( 908 calls) g_psi : 0.04s CPU 0.03s WALL ( 668 calls) cdiaghg : 6.58s CPU 6.45s WALL ( 860 calls) cegterg:over : 0.64s CPU 0.69s WALL ( 668 calls) cegterg:upda : 0.46s CPU 0.53s WALL ( 668 calls) cegterg:last : 0.20s CPU 0.19s WALL ( 216 calls) cdiaghg:chol : 0.42s CPU 0.38s WALL ( 860 calls) cdiaghg:inve : 0.28s CPU 0.24s WALL ( 860 calls) cdiaghg:para : 0.29s CPU 0.41s WALL ( 1720 calls) Called by h_psi: h_psi:vloc : 10.91s CPU 11.28s WALL ( 908 calls) h_psi:vnl : 1.99s CPU 2.03s WALL ( 908 calls) add_vuspsi : 1.01s CPU 1.08s WALL ( 908 calls) General routines calbec : 1.22s CPU 1.20s WALL ( 1124 calls) fft : 0.06s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 11.80s CPU 12.19s WALL ( 180312 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.67s CPU 4.83s WALL ( 180657 calls) PWSCF : 31.37s CPU 33.20s WALL This run was terminated on: 14:29:11 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=