Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:30 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 = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 5.0 total cpu time spent up to now is 9.9 secs total energy = -400.18566334 Ry Harris-Foulkes estimate = -400.22696622 Ry estimated scf accuracy < 0.07468456 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.4 secs total energy = -400.19907511 Ry Harris-Foulkes estimate = -400.20417910 Ry estimated scf accuracy < 0.00815121 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 2.9 total cpu time spent up to now is 15.3 secs total energy = -400.20083993 Ry Harris-Foulkes estimate = -400.20201488 Ry estimated scf accuracy < 0.00183940 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-06, avg # of iterations = 3.1 total cpu time spent up to now is 18.0 secs total energy = -400.20137098 Ry Harris-Foulkes estimate = -400.20184977 Ry estimated scf accuracy < 0.00121696 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -400.20158095 Ry Harris-Foulkes estimate = -400.20158033 Ry estimated scf accuracy < 0.00000235 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 4.8 total cpu time spent up to now is 24.5 secs total energy = -400.20158769 Ry Harris-Foulkes estimate = -400.20158846 Ry estimated scf accuracy < 0.00000244 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 26.7 secs total energy = -400.20158783 Ry Harris-Foulkes estimate = -400.20158791 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-10, avg # of iterations = 3.1 total cpu time spent up to now is 29.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3137 PWs) bands (ev): -4.9102 -4.9102 -4.5346 -4.5346 -4.4273 -4.4273 -4.3100 -4.3100 -2.3202 -2.3202 -2.2599 -2.2599 -1.8434 -1.8434 -1.7562 -1.7562 -1.5828 -1.5828 -1.5583 -1.5583 1.8635 1.8635 7.5519 7.5519 7.6805 7.6805 9.4956 9.4956 9.7332 9.7332 10.6400 10.6400 10.6973 10.6973 10.7360 10.7360 11.7309 11.7309 11.7475 11.7475 11.8362 11.8362 12.0151 12.0151 12.8884 12.8884 16.1377 16.1377 16.7764 16.7764 17.7515 17.7515 18.4875 18.4875 19.0833 19.0833 20.1721 20.1722 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 0.0000 0.1558 ( 3137 PWs) bands (ev): -4.8194 -4.8194 -4.5221 -4.5221 -4.4124 -4.4124 -4.3179 -4.3179 -2.3121 -2.3121 -2.2035 -2.2035 -1.8409 -1.8409 -1.7639 -1.7639 -1.6973 -1.6973 -1.6364 -1.6364 2.0650 2.0650 5.5016 5.5016 9.5718 9.5718 9.6645 9.6645 9.7867 9.7867 10.4631 10.4631 10.6208 10.6208 10.8293 10.8293 11.7364 11.7364 11.9349 11.9349 11.9485 11.9485 12.0324 12.0324 13.4026 13.4026 16.1618 16.1618 16.7051 16.7051 17.5877 17.5877 17.8052 17.8052 19.0159 19.0159 19.3109 19.3109 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 0.0000 0.3116 ( 3124 PWs) bands (ev): -4.6364 -4.6364 -4.5277 -4.5277 -4.3774 -4.3774 -4.3416 -4.3416 -2.2263 -2.2263 -2.0456 -2.0456 -1.9927 -1.9927 -1.8294 -1.8294 -1.8034 -1.8034 -1.7834 -1.7834 2.6968 2.6968 3.8272 3.8272 9.7882 9.7882 9.9537 9.9537 10.1118 10.1118 10.2015 10.2015 10.8725 10.8725 11.0317 11.0317 11.9353 11.9353 12.0593 12.0593 12.0839 12.0839 12.1106 12.1106 15.0718 15.0718 16.2450 16.2450 16.5260 16.5260 16.8107 16.8107 18.0175 18.0175 18.1754 18.1754 18.5121 18.5121 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 0.1650-0.0000 ( 3131 PWs) bands (ev): -4.9087 -4.9087 -4.5347 -4.5347 -4.4224 -4.4224 -4.3112 -4.3112 -2.3190 -2.3190 -2.2585 -2.2585 -1.8437 -1.8437 -1.7439 -1.7439 -1.5776 -1.5776 -1.5591 -1.5591 2.0573 2.0573 7.4968 7.4968 7.8809 7.8809 9.3087 9.3087 9.7655 9.7655 10.4998 10.4998 10.5398 10.5398 10.7083 10.7083 11.7403 11.7403 11.8256 11.8256 11.9348 11.9348 12.1903 12.1903 13.0453 13.0453 14.8684 14.8684 16.0648 16.0648 17.1212 17.1212 17.8703 17.8703 18.9668 18.9668 20.2707 20.2708 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): -4.8180 -4.8180 -4.5221 -4.5221 -4.4079 -4.4079 -4.3184 -4.3184 -2.3110 -2.3110 -2.2027 -2.2027 -1.8402 -1.8402 -1.7529 -1.7529 -1.6923 -1.6923 -1.6374 -1.6374 2.2542 2.2542 5.6143 5.6143 9.4168 9.4168 9.6432 9.6432 9.8144 9.8144 10.3894 10.3894 10.6144 10.6144 10.7286 10.7286 11.7291 11.7291 11.8718 11.8718 11.9549 11.9549 12.2128 12.2128 13.5565 13.5565 14.9161 14.9161 16.1188 16.1188 16.5334 16.5334 17.9486 17.9486 18.8234 18.8234 19.9353 19.9353 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 0.3116 ( 3138 PWs) bands (ev): -4.6353 -4.6353 -4.5273 -4.5273 -4.3742 -4.3742 -4.3403 -4.3403 -2.2247 -2.2247 -2.0462 -2.0462 -1.9895 -1.9895 -1.8314 -1.8314 -1.7981 -1.7981 -1.7752 -1.7752 2.8711 2.8711 3.9761 3.9761 9.7206 9.7206 9.9453 9.9453 10.0892 10.0892 10.1783 10.1783 10.8659 10.8659 10.9108 10.9108 11.8581 11.8581 11.9100 11.9100 12.0610 12.0610 12.1796 12.1796 14.7411 14.7411 15.1515 15.1515 16.0451 16.0451 16.6361 16.6361 17.6757 17.6757 18.2000 18.2000 19.1468 19.1468 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 0.3299-0.0000 ( 3145 PWs) bands (ev): -4.9055 -4.9055 -4.5350 -4.5350 -4.4117 -4.4117 -4.3135 -4.3135 -2.3166 -2.3166 -2.2550 -2.2550 -1.8453 -1.8453 -1.7167 -1.7167 -1.5674 -1.5674 -1.5580 -1.5580 2.5673 2.5673 7.3857 7.3857 8.2176 8.2176 8.8226 8.8226 10.0193 10.0193 10.2367 10.2367 10.4434 10.4434 10.6473 10.6473 11.6836 11.6836 11.8544 11.8544 12.1911 12.1911 12.6839 12.6839 12.9903 12.9903 13.5132 13.5132 14.5149 14.5149 15.9832 15.9832 16.4168 16.4168 19.4023 19.4023 20.5239 20.5239 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): -4.8149 -4.8149 -4.5221 -4.5221 -4.3981 -4.3981 -4.3192 -4.3192 -2.3085 -2.3085 -2.2004 -2.2004 -1.8391 -1.8391 -1.7301 -1.7301 -1.6793 -1.6793 -1.6382 -1.6382 2.7476 2.7476 5.8628 5.8628 8.8505 8.8505 9.6861 9.6861 10.0041 10.0041 10.3286 10.3286 10.4140 10.4140 10.6975 10.6975 11.6541 11.6541 11.8482 11.8482 12.0878 12.0878 12.4323 12.4323 13.0470 13.0470 14.2448 14.2448 14.7383 14.7383 15.0868 15.0868 17.3999 17.3999 18.8137 18.8137 20.0142 20.0142 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): -4.6329 -4.6329 -4.5262 -4.5262 -4.3672 -4.3672 -4.3374 -4.3374 -2.2209 -2.2209 -2.0467 -2.0467 -1.9824 -1.9824 -1.8361 -1.8361 -1.7857 -1.7857 -1.7560 -1.7560 3.3151 3.3151 4.3405 4.3405 9.3852 9.3852 9.9250 9.9250 10.0989 10.0989 10.2415 10.2415 10.6372 10.6372 10.7637 10.7637 11.6911 11.6911 11.7643 11.7643 12.0026 12.0026 12.1665 12.1665 13.4159 13.4159 14.0275 14.0275 15.7097 15.7097 16.1923 16.1923 17.3043 17.3043 17.9560 17.9560 19.0072 19.0072 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 0.9710 0.9710 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): -4.9029 -4.9029 -4.5354 -4.5354 -4.4037 -4.4037 -4.3148 -4.3148 -2.3151 -2.3151 -2.2517 -2.2517 -1.8473 -1.8473 -1.6957 -1.6957 -1.5641 -1.5641 -1.5500 -1.5500 3.0963 3.0963 7.3070 7.3070 7.7938 7.7938 9.0897 9.0897 9.8718 9.8718 10.2805 10.2805 10.5855 10.5855 10.8450 10.8450 11.5892 11.5892 11.7638 11.7638 12.0362 12.0362 12.4372 12.4372 13.2483 13.2483 13.3041 13.3041 13.8601 13.8601 15.0006 15.0006 15.1813 15.1813 19.5510 19.5510 20.7040 20.7041 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): -4.8125 -4.8125 -4.5219 -4.5219 -4.3909 -4.3909 -4.3193 -4.3193 -2.3066 -2.3066 -2.1982 -2.1982 -1.8388 -1.8388 -1.7154 -1.7154 -1.6656 -1.6656 -1.6373 -1.6373 3.2515 3.2515 6.0419 6.0419 8.2970 8.2970 9.8043 9.8043 9.9549 9.9549 10.2428 10.2428 10.5422 10.5422 10.8491 10.8491 11.5853 11.5853 11.7150 11.7150 11.8841 11.8841 12.2948 12.2948 12.9656 12.9656 13.6701 13.6701 13.9885 13.9885 14.7497 14.7497 16.6129 16.6129 18.7465 18.7465 19.7637 19.7638 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 0.9983 0.9983 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): -4.6309 -4.6309 -4.5250 -4.5250 -4.3619 -4.3619 -4.3349 -4.3349 -2.2177 -2.2177 -2.0464 -2.0464 -1.9770 -1.9770 -1.8398 -1.8398 -1.7756 -1.7756 -1.7400 -1.7400 3.7494 3.7494 4.6707 4.6707 9.0025 9.0025 9.8094 9.8094 10.1236 10.1236 10.3634 10.3634 10.4675 10.4675 10.6904 10.6904 11.5666 11.5666 11.5784 11.5784 11.8811 11.8811 12.0743 12.0743 12.8365 12.8365 13.1102 13.1102 15.2487 15.2487 16.4656 16.4656 17.1614 17.1614 17.6155 17.6155 18.8148 18.8148 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): -4.9064 -4.9064 -4.5349 -4.5349 -4.4146 -4.4146 -4.3129 -4.3129 -2.3172 -2.3172 -2.2561 -2.2561 -1.8448 -1.8448 -1.7239 -1.7239 -1.5700 -1.5700 -1.5592 -1.5592 2.4114 2.4114 7.4141 7.4141 8.2183 8.2183 8.8863 8.8863 9.9976 9.9976 10.2533 10.2533 10.4612 10.4612 10.6346 10.6346 11.6625 11.6625 11.8624 11.8624 12.0900 12.0900 12.6292 12.6292 13.1762 13.1762 13.7928 13.7928 14.2115 14.2115 16.8033 16.8033 17.7583 17.7583 18.5540 18.5540 19.8638 19.8638 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 0.1558 ( 3134 PWs) bands (ev): -4.8158 -4.8158 -4.5221 -4.5221 -4.4007 -4.4007 -4.3190 -4.3190 -2.3092 -2.3092 -2.2011 -2.2011 -1.8393 -1.8393 -1.7354 -1.7354 -1.6838 -1.6838 -1.6384 -1.6384 2.5976 2.5976 5.7973 5.7973 9.0584 9.0584 9.6118 9.6118 10.0004 10.0004 10.2549 10.2549 10.5365 10.5365 10.6986 10.6986 11.6480 11.6480 11.8487 11.8487 12.0469 12.0469 12.4160 12.4160 13.5352 13.5352 13.9054 13.9054 14.6487 14.6487 15.9799 15.9799 17.8983 17.8983 18.7080 18.7080 19.4942 19.4942 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 0.3116 ( 3131 PWs) bands (ev): -4.6336 -4.6336 -4.5265 -4.5265 -4.3691 -4.3691 -4.3382 -4.3382 -2.2220 -2.2220 -2.0467 -2.0467 -1.9842 -1.9842 -1.8342 -1.8342 -1.7898 -1.7898 -1.7615 -1.7615 3.1824 3.1824 4.2350 4.2350 9.4908 9.4908 9.8543 9.8543 10.1479 10.1479 10.2266 10.2266 10.7219 10.7219 10.8376 10.8376 11.6819 11.6819 11.8157 11.8157 12.0304 12.0304 12.2018 12.2018 14.0696 14.0696 14.1708 14.1708 15.4963 15.4963 16.0684 16.0684 16.8346 16.8346 18.7099 18.7099 19.9803 19.9803 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 0.6027 0.6027 0.0009 0.0009 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): -4.9035 -4.9035 -4.5351 -4.5351 -4.4055 -4.4055 -4.3146 -4.3146 -2.3152 -2.3152 -2.2526 -2.2526 -1.8467 -1.8467 -1.6990 -1.6990 -1.5653 -1.5653 -1.5536 -1.5536 2.9512 2.9512 7.3196 7.3196 8.2334 8.2334 8.8204 8.8204 10.0041 10.0042 10.2693 10.2693 10.4388 10.4388 10.6491 10.6491 11.6104 11.6104 11.8274 11.8274 12.1233 12.1233 12.2205 12.2205 13.0028 13.0028 13.2718 13.2718 13.7001 13.7001 15.7625 15.7625 16.6018 16.6018 19.1026 19.1026 19.2331 19.2331 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 0.4124 0.1558 ( 3132 PWs) bands (ev): -4.8130 -4.8130 -4.5218 -4.5218 -4.3925 -4.3925 -4.3193 -4.3193 -2.3070 -2.3070 -2.1987 -2.1987 -1.8384 -1.8384 -1.7151 -1.7151 -1.6717 -1.6717 -1.6389 -1.6389 3.1156 3.1156 6.0203 6.0203 8.5722 8.5722 9.6760 9.6760 10.0179 10.0179 10.1788 10.1788 10.5135 10.5135 10.7989 10.7989 11.5980 11.5980 11.7173 11.7173 12.0552 12.0552 12.2721 12.2721 12.8690 12.8690 13.3471 13.3471 14.4861 14.4861 14.8721 14.8721 17.1709 17.1709 18.1395 18.1395 20.2301 20.2301 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 0.3116 ( 3127 PWs) bands (ev): -4.6315 -4.6315 -4.5251 -4.5251 -4.3632 -4.3632 -4.3352 -4.3352 -2.2185 -2.2185 -2.0464 -2.0464 -1.9777 -1.9777 -1.8366 -1.8366 -1.7801 -1.7801 -1.7442 -1.7442 3.6383 3.6383 4.5962 4.5962 9.0763 9.0763 9.6186 9.6186 10.2316 10.2316 10.4061 10.4061 10.6173 10.6173 10.8026 10.8026 11.5301 11.5301 11.6837 11.6837 11.9561 11.9561 12.1106 12.1106 13.0794 13.0794 13.5413 13.5413 14.4403 14.4403 15.5250 15.5250 16.8691 16.8691 18.9922 18.9922 20.1461 20.1461 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 0.5774-0.0000 ( 3132 PWs) bands (ev): -4.9022 -4.9022 -4.5352 -4.5352 -4.4018 -4.4018 -4.3151 -4.3151 -2.3144 -2.3144 -2.2509 -2.2509 -1.8478 -1.8478 -1.6881 -1.6881 -1.5644 -1.5644 -1.5495 -1.5495 3.2470 3.2470 7.2803 7.2803 7.9483 7.9483 9.1321 9.1321 9.9120 9.9120 10.2323 10.2323 10.4972 10.4972 10.6835 10.6835 11.4553 11.4553 11.6281 11.6281 11.9614 11.9614 12.3964 12.3964 12.4840 12.4840 13.3976 13.3976 14.0503 14.0503 15.2527 15.2527 15.9273 15.9273 18.8044 18.8044 19.2213 19.2213 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 0.8625 0.8625 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): -4.8118 -4.8118 -4.5217 -4.5217 -4.3891 -4.3891 -4.3193 -4.3193 -2.3061 -2.3061 -2.1975 -2.1975 -1.8382 -1.8382 -1.7073 -1.7073 -1.6648 -1.6648 -1.6391 -1.6391 3.3960 3.3960 6.1108 6.1108 8.3364 8.3364 9.7969 9.7969 9.9453 9.9453 10.0544 10.0544 10.5197 10.5197 10.9248 10.9248 11.4721 11.4721 11.6649 11.6649 11.8443 11.8443 12.1696 12.1696 12.9215 12.9215 13.3516 13.3516 13.8637 13.8637 14.8836 14.8836 17.0199 17.0199 17.5894 17.5894 20.3871 20.3871 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): -4.6305 -4.6305 -4.5244 -4.5244 -4.3608 -4.3608 -4.3337 -4.3337 -2.2169 -2.2169 -2.0460 -2.0460 -1.9748 -1.9748 -1.8375 -1.8375 -1.7760 -1.7760 -1.7364 -1.7364 3.8771 3.8771 4.7747 4.7747 8.8599 8.8599 9.4585 9.4585 10.2906 10.2906 10.4260 10.4260 10.5756 10.5756 10.9775 10.9775 11.4703 11.4703 11.5951 11.5951 11.8271 11.8271 12.0061 12.0061 12.9299 12.9299 13.0152 13.0152 14.0962 14.0962 15.3146 15.3146 17.1357 17.1357 18.9155 18.9155 20.1416 20.1416 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 0.1767 0.1767 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): -4.9018 -4.9018 -4.5349 -4.5349 -4.4010 -4.4010 -4.3152 -4.3152 -2.3140 -2.3140 -2.2507 -2.2507 -1.8480 -1.8480 -1.6832 -1.6832 -1.5651 -1.5651 -1.5510 -1.5510 3.2987 3.2987 7.2649 7.2649 8.5438 8.5438 8.9117 8.9117 9.8240 9.8240 10.0468 10.0468 10.2739 10.2739 10.4819 10.4819 11.4527 11.4527 11.5323 11.5323 11.9714 11.9714 12.2188 12.2188 12.3910 12.3910 13.5124 13.5124 14.0087 14.0087 16.0250 16.0250 16.9693 16.9693 17.5942 17.5942 17.8747 17.8747 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 0.9926 0.9926 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): -4.8114 -4.8114 -4.5214 -4.5214 -4.3883 -4.3883 -4.3192 -4.3192 -2.3058 -2.3058 -2.1972 -2.1972 -1.8375 -1.8375 -1.6997 -1.6997 -1.6676 -1.6676 -1.6417 -1.6417 3.4479 3.4479 6.1578 6.1578 8.6379 8.6379 9.4361 9.4361 9.8378 9.8378 10.2353 10.2353 10.4952 10.4952 10.7243 10.7243 11.4727 11.4727 11.6136 11.6136 11.8418 11.8418 12.1460 12.1460 12.5552 12.5552 13.3545 13.3545 14.5676 14.5676 14.9548 14.9548 15.6960 15.6960 18.8055 18.8055 19.9369 19.9369 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 0.3116 ( 3138 PWs) bands (ev): -4.6303 -4.6303 -4.5240 -4.5240 -4.3604 -4.3604 -4.3330 -4.3330 -2.2167 -2.2167 -2.0458 -2.0458 -1.9735 -1.9735 -1.8341 -1.8341 -1.7783 -1.7783 -1.7354 -1.7354 3.9289 3.9289 4.8259 4.8259 8.8306 8.8306 9.1890 9.1890 10.3389 10.3389 10.5071 10.5071 10.7921 10.7921 11.1423 11.1423 11.4932 11.4932 11.6772 11.6772 11.8141 11.8141 12.0725 12.0725 12.7621 12.7621 13.2608 13.2608 13.6012 13.6012 14.0444 14.0444 17.2187 17.2187 19.9728 19.9728 21.2565 21.2565 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 0.9062 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0753 ev ! total energy = -400.20158790 Ry Harris-Foulkes estimate = -400.20158791 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.83110116 Ry hartree contribution = 67.05192234 Ry xc contribution = -112.42646128 Ry ewald contribution = -310.99576920 Ry smearing contrib. (-TS) = -0.00017860 Ry convergence has been achieved in 8 iterations Writing output data file PtPb.save init_run : 1.08s CPU 1.17s WALL ( 1 calls) electrons : 25.59s CPU 26.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.76s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.06s CPU 21.58s WALL ( 9 calls) sum_band : 3.75s CPU 3.77s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.78s CPU 0.82s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 456 calls) cegterg : 20.34s CPU 20.73s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.92s WALL ( 216 calls) addusdens : 0.62s CPU 0.62s WALL ( 9 calls) Called by *egterg: h_psi : 11.99s CPU 12.28s WALL ( 926 calls) s_psi : 0.84s CPU 0.87s WALL ( 926 calls) g_psi : 0.03s CPU 0.03s WALL ( 686 calls) cdiaghg : 6.12s CPU 6.36s WALL ( 878 calls) cegterg:over : 0.72s CPU 0.65s WALL ( 686 calls) cegterg:upda : 0.49s CPU 0.48s WALL ( 686 calls) cegterg:last : 0.19s CPU 0.17s WALL ( 216 calls) cdiaghg:chol : 0.36s CPU 0.37s WALL ( 878 calls) cdiaghg:inve : 0.16s CPU 0.24s WALL ( 878 calls) cdiaghg:para : 0.42s CPU 0.41s WALL ( 1756 calls) Called by h_psi: h_psi:vloc : 10.12s CPU 10.35s WALL ( 926 calls) h_psi:vnl : 1.84s CPU 1.91s WALL ( 926 calls) add_vuspsi : 1.01s CPU 1.01s WALL ( 926 calls) General routines calbec : 1.10s CPU 1.15s WALL ( 1142 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 11.02s CPU 11.25s WALL ( 171496 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.52s CPU 4.51s WALL ( 171841 calls) PWSCF : 29.54s CPU 31.42s WALL This run was terminated on: 21: 5: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=