Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:12 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 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 17 15 4 569 471 74 Max 18 16 5 574 486 81 Sum 637 559 163 20581 17249 2803 bravais-lattice index = 14 lattice parameter (alat) = 6.5762 a.u. unit-cell volume = 395.6375 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 6.576246 celldm(2)= 1.000000 celldm(3)= 1.606322 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 1.606322 ) 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 0.622540 ) 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 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 ) ( -0.8031609 ) 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 ) ( 0.8031609 ) 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 ) ( -0.8031609 ) 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 ) ( -0.8031609 ) 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 ) ( 0.8031609 ) 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 ) ( 0.8031609 ) 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 ) ( 0.8031609 ) 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 ) ( -0.8031609 ) 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 ) ( 0.8031609 ) 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 ) ( 0.8031609 ) 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 ) ( -0.8031609 ) 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 ) ( -0.8031609 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1556351), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3112701), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1556351), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3112701), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1556351), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3112701), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1556351), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3112701), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1556351), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3112701), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1556351), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3112701), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1556351), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3112701), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1556351), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3112701), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 20581 G-vectors FFT dimensions: ( 32, 32, 50) Smooth grid: 17249 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 136, 36) NL pseudopotentials 0.07 Mb ( 68, 68) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 574) G-vector shells 0.00 Mb ( 258) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 136, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 27.99794, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 12.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 3.8 total cpu time spent up to now is 4.0 secs total energy = -270.02423395 Ry Harris-Foulkes estimate = -270.02841844 Ry estimated scf accuracy < 0.00988150 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 5.1 secs total energy = -270.02537248 Ry Harris-Foulkes estimate = -270.02566376 Ry estimated scf accuracy < 0.00071614 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 2.0 total cpu time spent up to now is 6.2 secs total energy = -270.02548829 Ry Harris-Foulkes estimate = -270.02550314 Ry estimated scf accuracy < 0.00005510 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs total energy = -270.02549755 Ry Harris-Foulkes estimate = -270.02549716 Ry estimated scf accuracy < 0.00000033 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.2 total cpu time spent up to now is 8.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2165 PWs) bands (ev): -6.6736 -6.6736 -6.6664 -6.6664 -6.6520 -6.6520 -6.5908 -6.5908 -4.1588 -4.1588 -4.1471 -4.1471 -4.1291 -4.1291 -4.0984 -4.0984 -4.0930 -4.0930 -3.9213 -3.9213 -0.1882 -0.1882 3.8174 3.8174 7.2870 7.2870 16.2422 16.2422 17.0087 17.0087 18.1362 18.1362 20.0225 20.0226 20.6252 20.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1556 ( 2153 PWs) bands (ev): -6.6649 -6.6649 -6.6603 -6.6603 -6.6546 -6.6546 -6.6018 -6.6018 -4.1852 -4.1852 -4.1604 -4.1604 -4.1040 -4.1040 -4.0721 -4.0721 -4.0706 -4.0706 -3.9468 -3.9468 0.1309 0.1309 2.6105 2.6105 9.1306 9.1306 15.8463 15.8464 16.4895 16.4895 18.4119 18.4120 18.4941 18.4941 19.7977 19.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3113 ( 2112 PWs) bands (ev): -6.6603 -6.6603 -6.6603 -6.6603 -6.6299 -6.6299 -6.6299 -6.6299 -4.1871 -4.1871 -4.1871 -4.1871 -4.0692 -4.0692 -4.0692 -4.0692 -4.0091 -4.0091 -4.0091 -4.0091 1.0908 1.0908 1.0908 1.0908 12.4819 12.4819 12.4819 12.4819 17.1868 17.1868 17.1868 17.1868 19.1146 19.1146 19.1146 19.1146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 2149 PWs) bands (ev): -6.6696 -6.6696 -6.6535 -6.6535 -6.6427 -6.6427 -6.5900 -6.5900 -4.1614 -4.1614 -4.1245 -4.1245 -4.1184 -4.1184 -4.1107 -4.1107 -4.0499 -4.0499 -3.9386 -3.9386 0.1686 0.1686 4.0751 4.0751 7.6970 7.6970 14.0840 14.0840 15.5164 15.5164 16.9939 16.9939 18.6099 18.6099 20.1423 20.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1556 ( 2150 PWs) bands (ev): -6.6633 -6.6633 -6.6467 -6.6467 -6.6457 -6.6457 -6.5994 -6.5994 -4.1733 -4.1733 -4.1459 -4.1459 -4.1022 -4.1022 -4.0755 -4.0755 -4.0416 -4.0416 -3.9589 -3.9589 0.4881 0.4881 2.9300 2.9300 9.4277 9.4277 14.3788 14.3788 15.0782 15.0782 16.7351 16.7351 17.5742 17.5742 18.8949 18.8950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3113 ( 2134 PWs) bands (ev): -6.6542 -6.6542 -6.6542 -6.6542 -6.6230 -6.6230 -6.6230 -6.6230 -4.1698 -4.1698 -4.1698 -4.1698 -4.0708 -4.0708 -4.0708 -4.0708 -4.0051 -4.0051 -4.0051 -4.0051 1.4419 1.4419 1.4419 1.4419 12.5065 12.5065 12.5065 12.5065 15.4826 15.4826 15.4826 15.4826 17.5608 17.5608 17.5608 17.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 2158 PWs) bands (ev): -6.6622 -6.6622 -6.6301 -6.6301 -6.6244 -6.6244 -6.5895 -6.5895 -4.1549 -4.1549 -4.1444 -4.1444 -4.0901 -4.0901 -4.0781 -4.0781 -4.0046 -4.0046 -3.9214 -3.9214 1.2337 1.2337 4.7582 4.7582 8.7945 8.7945 10.6819 10.6819 13.2631 13.2631 14.8815 14.8815 16.5887 16.5887 18.4059 18.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1556 ( 2146 PWs) bands (ev): -6.6588 -6.6588 -6.6359 -6.6359 -6.6182 -6.6182 -6.5931 -6.5931 -4.1684 -4.1684 -4.1373 -4.1373 -4.0850 -4.0850 -4.0700 -4.0700 -4.0054 -4.0054 -3.9260 -3.9260 1.5483 1.5483 3.8306 3.8306 9.6374 9.6374 11.6015 11.6015 12.4671 12.4671 15.0511 15.0511 16.5741 16.5741 17.8963 17.8963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3113 ( 2152 PWs) bands (ev): -6.6486 -6.6486 -6.6486 -6.6486 -6.6044 -6.6044 -6.6044 -6.6044 -4.1534 -4.1534 -4.1534 -4.1534 -4.0834 -4.0834 -4.0834 -4.0834 -3.9586 -3.9586 -3.9586 -3.9586 2.4682 2.4682 2.4682 2.4682 10.8882 10.8882 10.8882 10.8882 14.3070 14.3070 14.3070 14.3070 16.2462 16.2462 16.2462 16.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2162 PWs) bands (ev): -6.6541 -6.6541 -6.6303 -6.6303 -6.6016 -6.6016 -6.5906 -6.5906 -4.1637 -4.1637 -4.1442 -4.1442 -4.0952 -4.0952 -4.0575 -4.0575 -3.9770 -3.9770 -3.8563 -3.8563 2.8496 2.8496 4.9520 4.9520 8.6462 8.6462 10.1940 10.1940 11.1548 11.1548 13.7676 13.7676 14.1869 14.1869 17.4818 17.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1556 ( 2157 PWs) bands (ev): -6.6541 -6.6541 -6.6366 -6.6366 -6.5973 -6.5973 -6.5888 -6.5888 -4.1795 -4.1795 -4.1409 -4.1409 -4.0971 -4.0971 -4.0463 -4.0463 -3.9691 -3.9691 -3.8627 -3.8627 3.1314 3.1314 4.7079 4.7079 7.9554 7.9554 9.5861 9.5861 12.4178 12.4178 14.2196 14.2196 15.3119 15.3119 16.8466 16.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3113 ( 2150 PWs) bands (ev): -6.6482 -6.6482 -6.6482 -6.6482 -6.5903 -6.5903 -6.5903 -6.5903 -4.1670 -4.1670 -4.1670 -4.1670 -4.0770 -4.0770 -4.0770 -4.0770 -3.9047 -3.9047 -3.9047 -3.9047 3.8942 3.8942 3.8942 3.8942 8.2913 8.2913 8.2913 8.2913 14.5201 14.5201 14.5201 14.5201 15.9482 15.9482 15.9482 15.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2145 PWs) bands (ev): -6.6630 -6.6630 -6.6335 -6.6335 -6.6297 -6.6297 -6.5909 -6.5909 -4.1545 -4.1545 -4.1325 -4.1325 -4.1200 -4.1200 -4.0693 -4.0693 -3.9976 -3.9976 -3.9539 -3.9539 0.8811 0.8811 4.5560 4.5560 8.4645 8.4645 12.1084 12.1084 12.9179 12.9179 15.7813 15.7813 17.0008 17.0008 18.2633 18.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1556 ( 2148 PWs) bands (ev): -6.6588 -6.6588 -6.6357 -6.6357 -6.6263 -6.6263 -6.5960 -6.5960 -4.1655 -4.1655 -4.1350 -4.1350 -4.1065 -4.1065 -4.0481 -4.0481 -4.0138 -4.0138 -3.9564 -3.9564 1.1983 1.1983 3.5445 3.5445 9.8244 9.8244 12.6323 12.6323 12.8974 12.8974 14.8619 14.8619 16.2101 16.2101 17.9528 17.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3113 ( 2128 PWs) bands (ev): -6.6493 -6.6493 -6.6465 -6.6465 -6.6129 -6.6129 -6.6079 -6.6079 -4.1595 -4.1595 -4.1486 -4.1486 -4.0983 -4.0983 -4.0383 -4.0383 -4.0119 -4.0119 -3.9663 -3.9663 2.1320 2.1320 2.1328 2.1328 11.7657 11.7657 11.8683 11.8683 14.0408 14.0408 14.4775 14.4775 15.4515 15.4515 15.7864 15.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2522 0.2522 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2150 PWs) bands (ev): -6.6525 -6.6525 -6.6204 -6.6204 -6.6093 -6.6093 -6.5937 -6.5937 -4.1559 -4.1559 -4.1384 -4.1384 -4.0972 -4.0972 -4.0526 -4.0526 -3.9756 -3.9756 -3.9079 -3.9079 2.2504 2.2504 5.1503 5.1503 9.2502 9.2502 10.1752 10.1752 11.3266 11.3266 13.4011 13.4011 15.0512 15.0512 16.1878 16.1878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1556 ( 2150 PWs) bands (ev): -6.6515 -6.6515 -6.6292 -6.6292 -6.6048 -6.6048 -6.5902 -6.5902 -4.1686 -4.1686 -4.1401 -4.1401 -4.0856 -4.0856 -4.0405 -4.0405 -3.9856 -3.9856 -3.9088 -3.9088 2.5515 2.5515 4.5428 4.5428 8.9421 8.9421 10.6214 10.6214 11.9632 11.9632 13.1548 13.1548 14.6612 14.6612 16.9100 16.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3113 ( 2148 PWs) bands (ev): -6.6468 -6.6468 -6.6405 -6.6405 -6.6000 -6.6000 -6.5884 -6.5884 -4.1719 -4.1719 -4.1431 -4.1431 -4.0737 -4.0737 -4.0591 -4.0591 -3.9593 -3.9593 -3.9237 -3.9237 3.4039 3.4039 3.4057 3.4057 9.5357 9.5357 9.6259 9.6259 12.8918 12.8918 13.3025 13.3025 15.5130 15.5130 15.9158 15.9158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2152 PWs) bands (ev): -6.6454 -6.6454 -6.6230 -6.6230 -6.5997 -6.5997 -6.5919 -6.5919 -4.1595 -4.1595 -4.1352 -4.1352 -4.0941 -4.0941 -4.0409 -4.0409 -3.9773 -3.9773 -3.8734 -3.8734 3.6019 3.6019 4.7210 4.7210 8.8311 8.8311 10.0518 10.0518 11.6098 11.6098 12.3795 12.3795 13.3937 13.3937 15.5309 15.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1556 ( 2156 PWs) bands (ev): -6.6470 -6.6470 -6.6308 -6.6308 -6.5971 -6.5971 -6.5850 -6.5850 -4.1773 -4.1773 -4.1302 -4.1302 -4.0936 -4.0936 -4.0213 -4.0213 -3.9822 -3.9822 -3.8792 -3.8792 3.8412 3.8412 4.7388 4.7388 8.1074 8.1074 9.2068 9.2068 11.6958 11.6958 13.8034 13.8034 14.0057 14.0057 15.5757 15.5757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9830 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3113 ( 2158 PWs) bands (ev): -6.6467 -6.6467 -6.6391 -6.6391 -6.5942 -6.5942 -6.5799 -6.5799 -4.1867 -4.1867 -4.1326 -4.1326 -4.0723 -4.0723 -4.0571 -4.0571 -3.9339 -3.9339 -3.9047 -3.9047 4.4067 4.4067 4.4121 4.4121 8.0226 8.0226 8.0915 8.0915 12.4766 12.4766 12.8076 12.8076 16.1441 16.1441 16.5953 16.5953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2155 PWs) bands (ev): -6.6370 -6.6370 -6.6163 -6.6163 -6.5989 -6.5989 -6.5942 -6.5942 -4.1474 -4.1474 -4.1292 -4.1292 -4.0892 -4.0892 -4.0322 -4.0322 -3.9563 -3.9563 -3.9297 -3.9297 3.6969 3.6969 4.9984 4.9984 8.9409 8.9409 10.0776 10.0776 11.7446 11.7446 12.1701 12.1701 13.0513 13.0513 14.1474 14.1474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6151 0.6151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1556 ( 2164 PWs) bands (ev): -6.6403 -6.6403 -6.6243 -6.6243 -6.5999 -6.5999 -6.5815 -6.5815 -4.1728 -4.1728 -4.1149 -4.1149 -4.0740 -4.0740 -4.0242 -4.0242 -3.9728 -3.9728 -3.9300 -3.9300 3.9398 3.9398 4.9374 4.9374 8.9456 8.9456 9.2302 9.2302 10.7588 10.7588 12.1298 12.1298 14.0273 14.0273 15.7975 15.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3113 ( 2170 PWs) bands (ev): -6.6434 -6.6434 -6.6308 -6.6308 -6.5969 -6.5969 -6.5744 -6.5744 -4.1895 -4.1895 -4.1039 -4.1039 -4.0462 -4.0462 -4.0366 -4.0366 -3.9897 -3.9897 -3.9277 -3.9277 4.5153 4.5153 4.5239 4.5239 8.6961 8.6961 8.9610 8.9610 10.6111 10.6111 11.0969 11.0969 16.4070 16.4070 16.8249 16.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7509 ev ! total energy = -270.02549761 Ry Harris-Foulkes estimate = -270.02549761 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.46581308 Ry hartree contribution = 52.37126925 Ry xc contribution = -64.63367102 Ry ewald contribution = -194.29719667 Ry smearing contrib. (-TS) = -0.00008608 Ry convergence has been achieved in 5 iterations Writing output data file Pb.save init_run : 0.35s CPU 0.40s WALL ( 1 calls) electrons : 6.52s CPU 6.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.30s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.40s CPU 5.60s WALL ( 6 calls) sum_band : 0.97s CPU 0.99s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.01s CPU 0.01s WALL ( 6 calls) newd : 0.14s CPU 0.15s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 312 calls) cegterg : 5.18s CPU 5.36s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.29s WALL ( 144 calls) addusdens : 0.05s CPU 0.05s WALL ( 6 calls) Called by *egterg: h_psi : 3.40s CPU 3.53s WALL ( 528 calls) s_psi : 0.14s CPU 0.14s WALL ( 528 calls) g_psi : 0.01s CPU 0.01s WALL ( 360 calls) cdiaghg : 1.53s CPU 1.57s WALL ( 480 calls) cegterg:over : 0.10s CPU 0.13s WALL ( 360 calls) cegterg:upda : 0.12s CPU 0.09s WALL ( 360 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 144 calls) cdiaghg:chol : 0.09s CPU 0.08s WALL ( 480 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 480 calls) cdiaghg:para : 0.09s CPU 0.10s WALL ( 960 calls) Called by h_psi: h_psi:vloc : 3.02s CPU 3.18s WALL ( 528 calls) h_psi:vnl : 0.38s CPU 0.35s WALL ( 528 calls) add_vuspsi : 0.17s CPU 0.19s WALL ( 528 calls) General routines calbec : 0.24s CPU 0.21s WALL ( 672 calls) fft : 0.02s CPU 0.02s WALL ( 180 calls) ffts : 0.01s CPU 0.00s WALL ( 48 calls) fftw : 3.39s CPU 3.55s WALL ( 68796 calls) interpolate : 0.02s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 1.37s CPU 1.53s WALL ( 69024 calls) PWSCF : 8.41s CPU 9.35s WALL This run was terminated on: 21: 4:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=