Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:24 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 53 23 6 2435 687 106 Max 54 24 7 2442 712 111 Sum 1921 847 241 87729 25203 3925 bravais-lattice index = 14 lattice parameter (alat) = 8.0313 a.u. unit-cell volume = 575.9428 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 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)= 8.031335 celldm(2)= 1.000000 celldm(3)= 1.283765 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 1.283765 ) 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 0.778959 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Pb 14.00 207.20000 Pb( 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 ) ( 0.6418824 ) 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 0.1557918), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3115836), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1557918), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3115836), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1557918), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3115836), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1557918), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3115836), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1557918), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3115836), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1557918), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3115836), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1557918), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3115836), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1557918), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3115836), 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: 87729 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 25203 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 180, 58) NL pseudopotentials 0.19 Mb ( 90, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2442) G-vector shells 0.01 Mb ( 1190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 180, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 47.99759, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 = 1.32E-04, avg # of iterations = 5.0 total cpu time spent up to now is 9.9 secs total energy = -400.39058310 Ry Harris-Foulkes estimate = -400.43512096 Ry estimated scf accuracy < 0.09561662 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -400.39639302 Ry Harris-Foulkes estimate = -400.41078113 Ry estimated scf accuracy < 0.02162775 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 3.0 total cpu time spent up to now is 15.6 secs total energy = -400.40192240 Ry Harris-Foulkes estimate = -400.41057856 Ry estimated scf accuracy < 0.02038217 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs total energy = -400.40590681 Ry Harris-Foulkes estimate = -400.40601584 Ry estimated scf accuracy < 0.00025317 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 5.0 total cpu time spent up to now is 21.8 secs total energy = -400.40602463 Ry Harris-Foulkes estimate = -400.40602963 Ry estimated scf accuracy < 0.00001433 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.6 total cpu time spent up to now is 24.3 secs total energy = -400.40602789 Ry Harris-Foulkes estimate = -400.40602901 Ry estimated scf accuracy < 0.00000249 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 2.2 total cpu time spent up to now is 26.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3137 PWs) bands (ev): -4.0372 -4.0372 -4.0159 -4.0159 -3.9555 -3.9555 -3.9493 -3.9493 -1.5783 -1.5783 -1.4893 -1.4893 -1.4821 -1.4821 -1.4493 -1.4493 -1.4341 -1.4341 -1.3556 -1.3556 2.4705 2.4705 6.7611 6.7611 8.4690 8.4690 8.6942 8.6942 9.0745 9.0745 9.1703 9.1703 10.1501 10.1501 10.5232 10.5232 11.1646 11.1646 11.9574 11.9574 12.3278 12.3278 12.9108 12.9108 14.9860 14.9860 15.7212 15.7212 17.0384 17.0384 17.8298 17.8298 18.3712 18.3712 19.0416 19.0416 19.4231 19.4231 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 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 0.1558 ( 3137 PWs) bands (ev): -4.0284 -4.0284 -4.0102 -4.0102 -3.9614 -3.9614 -3.9573 -3.9573 -1.5579 -1.5579 -1.4958 -1.4958 -1.4914 -1.4914 -1.4385 -1.4385 -1.4278 -1.4278 -1.3779 -1.3779 2.6951 2.6951 5.7355 5.7355 8.9885 8.9885 9.2343 9.2343 9.3209 9.3209 9.5208 9.5208 10.2137 10.2137 10.7040 10.7040 11.0841 11.0841 11.5533 11.5533 12.0268 12.0268 12.5054 12.5054 14.8473 14.8473 15.4848 15.4848 17.4072 17.4072 17.5294 17.5294 18.5076 18.5076 18.9142 18.9142 19.6025 19.6027 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 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 0.3116 ( 3124 PWs) bands (ev): -4.0059 -4.0059 -3.9954 -3.9954 -3.9787 -3.9787 -3.9767 -3.9767 -1.5038 -1.5038 -1.5035 -1.5035 -1.5019 -1.5019 -1.4351 -1.4351 -1.4247 -1.4247 -1.4210 -1.4210 3.3535 3.3535 4.4001 4.4001 9.7127 9.7127 9.7182 9.7182 9.7509 9.7509 10.1322 10.1322 10.3103 10.3103 10.6821 10.6821 11.1698 11.1698 11.2098 11.2098 11.5875 11.5875 11.7467 11.7467 14.1746 14.1746 15.1890 15.1890 17.1209 17.1209 18.0369 18.0369 18.4957 18.4957 19.2668 19.2668 20.1084 20.1084 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 0.9960 0.9960 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 ( 3131 PWs) bands (ev): -4.0295 -4.0295 -4.0063 -4.0063 -3.9604 -3.9604 -3.9550 -3.9550 -1.5636 -1.5636 -1.4872 -1.4872 -1.4786 -1.4786 -1.4406 -1.4406 -1.4282 -1.4282 -1.3720 -1.3720 2.7213 2.7213 6.4146 6.4146 8.6534 8.6534 8.7843 8.7843 9.1691 9.1691 9.6238 9.6238 10.0760 10.0760 10.4826 10.4826 11.0565 11.0565 11.8804 11.8804 12.3000 12.3000 12.8734 12.8734 13.9558 13.9558 15.4109 15.4109 15.6862 15.6862 17.1148 17.1148 18.7495 18.7495 19.3918 19.3918 19.9969 19.9969 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 k = 0.0000 0.1650 0.1558 ( 3131 PWs) bands (ev): -4.0243 -4.0243 -3.9999 -3.9999 -3.9707 -3.9707 -3.9559 -3.9559 -1.5489 -1.5489 -1.4922 -1.4922 -1.4859 -1.4859 -1.4327 -1.4327 -1.4231 -1.4231 -1.3881 -1.3881 2.9419 2.9419 5.7291 5.7291 8.9301 8.9301 8.9617 8.9617 9.3324 9.3324 10.0370 10.0370 10.2163 10.2163 10.6985 10.6985 10.9738 10.9738 11.5087 11.5087 12.0031 12.0031 12.4453 12.4453 14.4121 14.4121 14.9249 14.9249 15.9752 15.9752 17.0998 17.0998 18.2337 18.2337 19.3204 19.3204 19.6558 19.6558 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 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 0.1650 0.3116 ( 3138 PWs) bands (ev): -4.0098 -4.0098 -3.9901 -3.9901 -3.9838 -3.9838 -3.9666 -3.9666 -1.5157 -1.5157 -1.5011 -1.5011 -1.4854 -1.4854 -1.4460 -1.4460 -1.4153 -1.4153 -1.4086 -1.4086 3.5814 3.5814 4.5695 4.5695 9.3846 9.3846 9.6890 9.6890 9.7712 9.7712 9.9656 9.9656 10.4237 10.4237 10.4829 10.4829 11.1221 11.1221 11.3039 11.3039 11.5939 11.5939 11.7197 11.7197 14.3693 14.3693 15.0122 15.0122 16.3780 16.3780 16.9391 16.9391 17.7207 17.7207 18.4493 18.4493 19.7164 19.7164 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 0.0002 0.0002 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): -4.0132 -4.0132 -3.9869 -3.9869 -3.9709 -3.9709 -3.9657 -3.9657 -1.5338 -1.5338 -1.4985 -1.4985 -1.4545 -1.4545 -1.4456 -1.4456 -1.4084 -1.4084 -1.3846 -1.3846 3.4403 3.4403 5.8444 5.8444 8.4251 8.4251 9.2087 9.2087 9.5255 9.5255 9.7340 9.7340 10.4358 10.4358 10.7087 10.7087 10.9064 10.9064 11.8155 11.8155 12.0131 12.0131 12.5419 12.5419 12.9027 12.9027 14.0952 14.0952 14.9554 14.9554 15.8642 15.8642 17.9796 17.9796 19.4418 19.4418 19.7071 19.7071 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 k = 0.0000 0.3299 0.1558 ( 3135 PWs) bands (ev): -4.0119 -4.0119 -3.9865 -3.9865 -3.9767 -3.9767 -3.9610 -3.9610 -1.5298 -1.5298 -1.4977 -1.4977 -1.4623 -1.4623 -1.4385 -1.4385 -1.4152 -1.4152 -1.3831 -1.3831 3.6409 3.6409 5.6067 5.6067 8.7030 8.7030 9.1636 9.1636 9.3742 9.3742 9.6943 9.6943 10.4459 10.4459 10.6249 10.6249 11.2954 11.2954 11.5877 11.5877 11.9150 11.9150 12.2470 12.2470 12.9910 12.9910 14.5913 14.5913 15.0009 15.0009 15.2834 15.2834 18.2804 18.2804 18.6986 18.6986 19.2951 19.2951 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 k = 0.0000 0.3299 0.3116 ( 3136 PWs) bands (ev): -4.0068 -4.0068 -3.9968 -3.9968 -3.9697 -3.9697 -3.9620 -3.9620 -1.5169 -1.5169 -1.5006 -1.5006 -1.4679 -1.4679 -1.4509 -1.4509 -1.4041 -1.4041 -1.3882 -1.3882 4.1965 4.1965 4.9539 4.9539 9.0051 9.0051 9.1939 9.1939 9.7463 9.7463 9.8080 9.8080 10.3411 10.3411 10.5698 10.5698 11.1066 11.1066 11.3061 11.3061 11.6455 11.6455 11.7108 11.7108 13.3752 13.3752 14.0588 14.0588 15.6867 15.6867 16.2364 16.2364 17.1374 17.1374 17.8024 17.8024 19.4019 19.4020 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 k = 0.0000 0.4949-0.0000 ( 3142 PWs) bands (ev): -3.9974 -3.9974 -3.9900 -3.9900 -3.9812 -3.9812 -3.9567 -3.9567 -1.5134 -1.5134 -1.5047 -1.5047 -1.4801 -1.4801 -1.4265 -1.4265 -1.3831 -1.3831 -1.3788 -1.3788 4.4448 4.4448 5.3225 5.3225 7.7509 7.7509 9.1492 9.1492 9.2815 9.2815 10.0129 10.0129 10.6839 10.6839 11.2163 11.2163 11.4993 11.4993 11.9081 11.9081 12.0962 12.0962 12.4203 12.4203 12.8680 12.8680 13.0264 13.0264 13.6562 13.6562 14.5872 14.5872 17.2834 17.2834 19.4581 19.4581 19.9345 19.9345 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 k = 0.0000 0.4949 0.1558 ( 3132 PWs) bands (ev): -4.0000 -4.0000 -3.9916 -3.9916 -3.9755 -3.9755 -3.9573 -3.9573 -1.5220 -1.5220 -1.4953 -1.4953 -1.4662 -1.4662 -1.4306 -1.4306 -1.4108 -1.4108 -1.3633 -1.3633 4.5866 4.5866 5.3145 5.3145 7.9537 7.9537 9.2890 9.2890 9.4009 9.4009 9.7271 9.7271 10.6378 10.6378 10.9015 10.9015 11.3557 11.3557 11.8022 11.8022 11.9537 11.9537 12.0398 12.0398 12.6497 12.6497 12.9510 12.9510 14.1347 14.1347 15.2067 15.2067 17.8899 17.8899 18.3856 18.3856 19.2274 19.2274 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3116 ( 3141 PWs) bands (ev): -4.0004 -4.0004 -3.9963 -3.9963 -3.9663 -3.9663 -3.9600 -3.9600 -1.5141 -1.5141 -1.4949 -1.4949 -1.4600 -1.4600 -1.4536 -1.4536 -1.3974 -1.3974 -1.3709 -1.3709 4.9174 4.9174 5.2083 5.2083 8.4336 8.4336 9.0238 9.0238 9.7160 9.7160 9.8254 9.8254 10.4392 10.4392 10.6558 10.6558 11.0135 11.0135 11.2078 11.2078 11.7428 11.7428 11.7968 11.7968 12.3520 12.3520 12.5228 12.5228 15.3666 15.3666 16.4464 16.4464 16.9241 16.9241 17.6385 17.6385 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 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 ( 3133 PWs) bands (ev): -4.0180 -4.0180 -3.9901 -3.9901 -3.9701 -3.9701 -3.9624 -3.9624 -1.5432 -1.5432 -1.4844 -1.4844 -1.4734 -1.4734 -1.4381 -1.4381 -1.4137 -1.4137 -1.3855 -1.3855 3.2087 3.2087 5.9986 5.9986 8.5329 8.5329 9.1856 9.1856 9.3451 9.3451 9.8377 9.8377 10.3456 10.3456 10.5647 10.5647 10.8537 10.8537 11.8285 11.8285 12.1237 12.1237 12.6527 12.6527 12.9278 12.9278 14.2610 14.2610 15.2148 15.2148 17.2839 17.2839 17.9117 17.9117 18.6064 18.6064 19.7209 19.7209 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 0.3023 0.3023 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 0.1558 ( 3134 PWs) bands (ev): -4.0158 -4.0158 -3.9852 -3.9852 -3.9800 -3.9800 -3.9592 -3.9592 -1.5348 -1.5348 -1.4899 -1.4899 -1.4780 -1.4780 -1.4325 -1.4325 -1.4105 -1.4105 -1.3936 -1.3936 3.4169 3.4169 5.6593 5.6593 8.8324 8.8324 9.0581 9.0581 9.3311 9.3311 9.9110 9.9110 10.3548 10.3548 10.5904 10.5904 11.1994 11.1994 11.5313 11.5313 11.9458 11.9458 12.3174 12.3174 13.2967 13.2967 14.3407 14.3407 15.4313 15.4313 16.5541 16.5541 16.9461 16.9461 19.4903 19.4903 19.9084 19.9084 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 0.0012 0.0012 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 0.3116 ( 3131 PWs) bands (ev): -4.0083 -4.0083 -3.9954 -3.9954 -3.9733 -3.9733 -3.9624 -3.9624 -1.5174 -1.5174 -1.5005 -1.5005 -1.4731 -1.4731 -1.4463 -1.4463 -1.4070 -1.4070 -1.3968 -1.3968 4.0044 4.0044 4.8466 4.8466 9.1106 9.1106 9.4236 9.4236 9.6762 9.6762 9.9115 9.9115 10.2175 10.2175 10.5715 10.5715 11.1216 11.1216 11.3254 11.3254 11.6208 11.6208 11.7200 11.7200 14.0344 14.0344 14.3843 14.3843 15.4497 15.4497 15.8673 15.8673 16.9914 16.9914 18.7884 18.7884 20.3094 20.3100 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 0.0001 0.0001 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 ( 3144 PWs) bands (ev): -4.0051 -4.0051 -3.9841 -3.9841 -3.9737 -3.9737 -3.9650 -3.9650 -1.5268 -1.5268 -1.4938 -1.4938 -1.4641 -1.4641 -1.4398 -1.4398 -1.3950 -1.3950 -1.3763 -1.3763 4.0949 4.0949 5.5551 5.5551 8.0735 8.0735 9.1109 9.1109 9.4492 9.4492 10.0592 10.0592 10.5046 10.5046 10.7652 10.7652 11.0693 11.0693 11.8093 11.8093 11.9891 11.9891 12.4210 12.4210 12.8033 12.8033 13.2506 13.2506 14.4078 14.4078 16.0403 16.0403 17.3927 17.3927 18.0068 18.0068 19.0296 19.0296 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 k = 0.1429 0.4124 0.1558 ( 3132 PWs) bands (ev): -4.0043 -4.0043 -3.9886 -3.9886 -3.9709 -3.9709 -3.9630 -3.9630 -1.5243 -1.5243 -1.4933 -1.4933 -1.4598 -1.4598 -1.4407 -1.4407 -1.4032 -1.4032 -1.3763 -1.3763 4.2609 4.2609 5.4718 5.4718 8.3208 8.3208 9.2235 9.2235 9.4303 9.4303 9.8014 9.8014 10.3367 10.3367 10.6626 10.6626 11.1995 11.1995 11.7957 11.7957 11.9573 11.9573 12.0760 12.0760 12.6733 12.6733 13.5608 13.5608 14.2342 14.2342 15.9504 15.9504 16.6258 16.6258 18.5724 18.5724 20.2251 20.2251 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 0.7572 0.7572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3116 ( 3127 PWs) bands (ev): -4.0015 -4.0015 -3.9960 -3.9960 -3.9656 -3.9656 -3.9621 -3.9621 -1.5163 -1.5163 -1.4933 -1.4933 -1.4605 -1.4605 -1.4438 -1.4438 -1.4029 -1.4029 -1.3835 -1.3835 4.6871 4.6871 5.1697 5.1697 8.7833 8.7833 9.0728 9.0728 9.6384 9.6384 9.8770 9.8770 10.1899 10.1899 10.6407 10.6407 11.0357 11.0357 11.2792 11.2792 11.6777 11.6777 11.7430 11.7430 12.7791 12.7791 13.3186 13.3186 14.3575 14.3575 15.3137 15.3137 17.5573 17.5573 19.3286 19.3286 20.1664 20.1665 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3132 PWs) bands (ev): -4.0017 -4.0017 -3.9858 -3.9858 -3.9786 -3.9786 -3.9562 -3.9562 -1.5245 -1.5245 -1.4929 -1.4929 -1.4798 -1.4798 -1.4220 -1.4220 -1.3856 -1.3856 -1.3713 -1.3713 4.9448 4.9448 5.1186 5.1186 7.5401 7.5401 9.0762 9.0762 9.2270 9.2270 10.0684 10.0684 10.5480 10.5480 10.9711 10.9711 11.3274 11.3274 12.1329 12.1329 12.2880 12.2880 12.3937 12.3937 12.8864 12.8864 13.0075 13.0075 13.5368 13.5368 15.1484 15.1484 16.9232 16.9232 18.0485 18.0485 18.8963 18.8963 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 k = 0.1429 0.5774 0.1558 ( 3140 PWs) bands (ev): -4.0012 -4.0012 -3.9877 -3.9877 -3.9749 -3.9749 -3.9572 -3.9572 -1.5248 -1.5248 -1.4893 -1.4893 -1.4668 -1.4668 -1.4230 -1.4230 -1.4088 -1.4088 -1.3653 -1.3653 5.0272 5.0272 5.1579 5.1579 7.7848 7.7848 9.1794 9.1794 9.3472 9.3472 9.9696 9.9696 10.4915 10.4915 10.8353 10.8353 11.2374 11.2374 11.8090 11.8090 11.9704 11.9704 12.2133 12.2133 12.6089 12.6089 12.9111 12.9111 13.3777 13.3777 16.2227 16.2227 16.5059 16.5059 17.8805 17.8805 20.3412 20.3412 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 k = 0.1429 0.5774 0.3116 ( 3140 PWs) bands (ev): -3.9986 -3.9986 -3.9921 -3.9921 -3.9676 -3.9676 -3.9604 -3.9604 -1.5152 -1.5152 -1.4853 -1.4853 -1.4600 -1.4600 -1.4404 -1.4404 -1.4038 -1.4038 -1.3764 -1.3764 5.1636 5.1636 5.2238 5.2238 8.4375 8.4375 9.1405 9.1405 9.6745 9.6745 9.8487 9.8487 10.3244 10.3244 10.6608 10.6608 10.9609 10.9609 11.1069 11.1069 11.6136 11.6136 11.8144 11.8144 12.3693 12.3693 12.4785 12.4785 14.1280 14.1280 15.1623 15.1623 18.0548 18.0548 19.2790 19.2790 20.1930 20.1930 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 0.9999 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 ( 3117 PWs) bands (ev): -4.0065 -4.0065 -3.9834 -3.9834 -3.9701 -3.9701 -3.9613 -3.9613 -1.5319 -1.5319 -1.4874 -1.4874 -1.4731 -1.4731 -1.4226 -1.4226 -1.3884 -1.3884 -1.3682 -1.3682 4.9315 4.9315 5.3383 5.3383 7.5230 7.5230 9.0294 9.0294 9.2217 9.2217 9.9368 9.9368 10.2608 10.2608 10.8988 10.8988 11.0692 11.0692 12.0781 12.0781 12.1975 12.1975 12.3912 12.3912 12.9457 12.9457 13.3020 13.3020 14.4744 14.4744 15.9387 15.9387 16.3009 16.3009 16.5297 16.5297 18.2574 18.2574 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 k = 0.2857 0.4949 0.1558 ( 3134 PWs) bands (ev): -4.0036 -4.0036 -3.9847 -3.9847 -3.9701 -3.9701 -3.9611 -3.9611 -1.5282 -1.5282 -1.4820 -1.4820 -1.4635 -1.4635 -1.4292 -1.4292 -1.3954 -1.3954 -1.3755 -1.3755 5.0070 5.0070 5.3379 5.3379 7.8442 7.8442 9.1258 9.1258 9.2682 9.2682 10.0174 10.0174 10.2382 10.2382 10.8363 10.8363 10.9728 10.9728 11.7958 11.7958 11.9387 11.9387 12.3880 12.3880 12.6088 12.6088 12.9741 12.9741 13.9402 13.9402 14.8681 14.8681 17.0311 17.0311 18.2000 18.2000 19.4976 19.4976 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 k = 0.2857 0.4949 0.3116 ( 3138 PWs) bands (ev): -3.9978 -3.9978 -3.9876 -3.9876 -3.9695 -3.9695 -3.9615 -3.9615 -1.5160 -1.5160 -1.4801 -1.4801 -1.4486 -1.4486 -1.4312 -1.4312 -1.4110 -1.4110 -1.3906 -1.3906 5.1634 5.1634 5.3047 5.3047 8.7013 8.7013 9.2646 9.2646 9.4017 9.4017 10.0469 10.0469 10.1826 10.1826 10.6171 10.6171 10.8491 10.8491 11.0454 11.0454 11.4752 11.4752 11.7404 11.7404 12.6480 12.6480 12.9433 12.9433 13.4578 13.4578 13.9686 13.9686 19.0484 19.0484 20.1647 20.1647 21.0197 21.0197 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 the Fermi energy is 14.2496 ev ! total energy = -400.40602849 Ry Harris-Foulkes estimate = -400.40602848 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.47783292 Ry hartree contribution = 63.50480930 Ry xc contribution = -112.33000193 Ry ewald contribution = -315.10286179 Ry smearing contrib. (-TS) = -0.00014115 Ry convergence has been achieved in 7 iterations Writing output data file PtPb.save init_run : 1.11s CPU 1.19s WALL ( 1 calls) electrons : 22.97s CPU 23.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 18.96s CPU 19.31s WALL ( 8 calls) sum_band : 3.31s CPU 3.36s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.71s CPU 0.74s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 408 calls) cegterg : 18.28s CPU 18.55s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.81s WALL ( 192 calls) addusdens : 0.54s CPU 0.55s WALL ( 8 calls) Called by *egterg: h_psi : 10.86s CPU 11.15s WALL ( 823 calls) s_psi : 0.72s CPU 0.75s WALL ( 823 calls) g_psi : 0.02s CPU 0.02s WALL ( 607 calls) cdiaghg : 5.58s CPU 5.58s WALL ( 775 calls) cegterg:over : 0.64s CPU 0.56s WALL ( 607 calls) cegterg:upda : 0.41s CPU 0.43s WALL ( 607 calls) cegterg:last : 0.16s CPU 0.15s WALL ( 192 calls) cdiaghg:chol : 0.34s CPU 0.32s WALL ( 775 calls) cdiaghg:inve : 0.18s CPU 0.21s WALL ( 775 calls) cdiaghg:para : 0.40s CPU 0.36s WALL ( 1550 calls) Called by h_psi: h_psi:vloc : 9.23s CPU 9.45s WALL ( 823 calls) h_psi:vnl : 1.60s CPU 1.67s WALL ( 823 calls) add_vuspsi : 0.90s CPU 0.88s WALL ( 823 calls) General routines calbec : 0.91s CPU 1.01s WALL ( 1015 calls) fft : 0.10s CPU 0.08s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 10.10s CPU 10.27s WALL ( 150240 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 4.32s CPU 4.36s WALL ( 150546 calls) PWSCF : 27.11s CPU 28.61s WALL This run was terminated on: 21: 4:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=