Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:42 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 23 14 4 865 402 64 Max 24 15 5 872 421 71 Sum 847 511 151 31249 14725 2429 bravais-lattice index = 14 lattice parameter (alat) = 6.8926 a.u. unit-cell volume = 445.5475 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 6.892587 celldm(2)= 1.000000 celldm(3)= 1.571147 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 1.571147 ) 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 0.636478 ) PseudoPot. # 1 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Y 11.00 88.90590 Y( 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 ) ( -0.7855733 ) 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 ) ( 0.7855733 ) 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 ) ( -0.7855733 ) 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 ) ( -0.7855733 ) 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 ) ( 0.7855733 ) 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 ) ( 0.7855733 ) 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 ) ( 0.7855733 ) 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 ) ( -0.7855733 ) 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 ) ( 0.7855733 ) 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 ) ( 0.7855733 ) 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 ) ( -0.7855733 ) 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 ) ( -0.7855733 ) 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 0.1591195), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3182389), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1591195), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3182389), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1591195), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3182389), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1591195), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3182389), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1591195), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3182389), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1591195), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3182389), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1591195), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3182389), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1591195), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3182389), 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: 31249 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 14725 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 108, 30) NL pseudopotentials 0.06 Mb ( 54, 68) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 872) G-vector shells 0.00 Mb ( 405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 108, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 21.99186, renormalised to 22.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 2.8 total cpu time spent up to now is 4.7 secs total energy = -167.01024313 Ry Harris-Foulkes estimate = -167.01640322 Ry estimated scf accuracy < 0.01432724 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 5.6 secs total energy = -167.01257723 Ry Harris-Foulkes estimate = -167.01265618 Ry estimated scf accuracy < 0.00062315 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 1.9 total cpu time spent up to now is 6.4 secs total energy = -167.01264830 Ry Harris-Foulkes estimate = -167.01263902 Ry estimated scf accuracy < 0.00004909 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.7 total cpu time spent up to now is 7.1 secs total energy = -167.01265204 Ry Harris-Foulkes estimate = -167.01265197 Ry estimated scf accuracy < 0.00000020 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 4.4 total cpu time spent up to now is 8.3 secs total energy = -167.01265245 Ry Harris-Foulkes estimate = -167.01265246 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 9.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1797 PWs) bands (ev): -33.2021 -33.2021 -33.1301 -33.1301 -14.1898 -14.1898 -13.9329 -13.9329 -12.8526 -12.8526 -12.5633 -12.5633 -12.4714 -12.4714 -12.4404 -12.4404 4.8200 4.8200 7.6160 7.6160 10.3188 10.3188 11.1695 11.1695 11.2373 11.2373 11.4971 11.4972 11.7613 11.7618 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 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 0.1591 ( 1822 PWs) bands (ev): -33.1918 -33.1918 -33.1408 -33.1408 -14.1485 -14.1485 -13.9668 -13.9668 -12.8001 -12.8001 -12.5499 -12.5499 -12.5090 -12.5090 -12.4850 -12.4850 5.2151 5.2151 7.2784 7.2784 10.1122 10.1122 11.0363 11.0363 11.0827 11.0827 11.1347 11.1347 11.4806 11.4808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3182 ( 1846 PWs) bands (ev): -33.1665 -33.1665 -33.1665 -33.1665 -14.0539 -14.0539 -14.0539 -14.0539 -12.6626 -12.6626 -12.6626 -12.6626 -12.5175 -12.5175 -12.5175 -12.5175 6.2339 6.2339 6.2339 6.2339 10.4059 10.4059 10.4059 10.4059 11.1021 11.1021 11.1025 11.1030 11.1527 11.1527 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 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 ( 1826 PWs) bands (ev): -33.1926 -33.1926 -33.1269 -33.1269 -14.1927 -14.1927 -13.9673 -13.9673 -12.8534 -12.8534 -12.6046 -12.6046 -12.5273 -12.5273 -12.4610 -12.4610 5.2396 5.2396 7.9996 7.9996 9.9236 9.9236 10.4655 10.4655 11.3774 11.3774 11.6013 11.6014 11.7874 11.7889 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 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 0.1591 ( 1816 PWs) bands (ev): -33.1830 -33.1830 -33.1365 -33.1365 -14.1577 -14.1577 -13.9983 -13.9983 -12.8066 -12.8066 -12.5902 -12.5902 -12.5667 -12.5667 -12.4931 -12.4931 5.6124 5.6124 7.6552 7.6552 9.7191 9.7191 10.5381 10.5381 11.0532 11.0532 11.3421 11.3422 11.3597 11.3598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3182 ( 1828 PWs) bands (ev): -33.1598 -33.1598 -33.1598 -33.1598 -14.0760 -14.0760 -14.0760 -14.0760 -12.6889 -12.6889 -12.6889 -12.6889 -12.5446 -12.5446 -12.5446 -12.5446 6.5919 6.5919 6.5919 6.5919 10.1283 10.1283 10.1283 10.1283 10.9310 10.9310 10.9310 10.9312 11.4181 11.4181 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 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 ( 1838 PWs) bands (ev): -33.1694 -33.1694 -33.1209 -33.1209 -14.2012 -14.2012 -14.0521 -14.0521 -12.8498 -12.8498 -12.6822 -12.6822 -12.6585 -12.6585 -12.5047 -12.5047 6.3293 6.3293 8.6271 8.6271 9.1995 9.1995 9.6991 9.6991 10.9351 10.9351 11.2109 11.2109 11.3354 11.3354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1591 ( 1831 PWs) bands (ev): -33.1623 -33.1623 -33.1279 -33.1279 -14.1812 -14.1812 -14.0755 -14.0755 -12.8255 -12.8255 -12.6986 -12.6986 -12.6461 -12.6461 -12.5228 -12.5228 6.6068 6.6068 8.3092 8.3092 9.1833 9.1833 9.8219 9.8219 10.6960 10.6960 11.1315 11.1315 11.5059 11.5059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3182 ( 1836 PWs) bands (ev): -33.1452 -33.1452 -33.1452 -33.1452 -14.1300 -14.1300 -14.1300 -14.1300 -12.7655 -12.7655 -12.7655 -12.7655 -12.5799 -12.5799 -12.5799 -12.5799 7.3658 7.3658 7.3658 7.3658 9.6908 9.6908 9.6908 9.6908 10.6547 10.6547 10.6547 10.6547 11.9976 11.9976 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 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 ( 1836 PWs) bands (ev): -33.1473 -33.1473 -33.1193 -33.1193 -14.2032 -14.2032 -14.1345 -14.1345 -12.8339 -12.8339 -12.7745 -12.7745 -12.7205 -12.7205 -12.5482 -12.5482 7.5292 7.5292 8.4149 8.4149 8.7205 8.7205 9.4002 9.4002 10.8821 10.8821 10.9858 10.9858 11.3944 11.3944 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1591 ( 1840 PWs) bands (ev): -33.1432 -33.1432 -33.1235 -33.1235 -14.1978 -14.1978 -14.1486 -14.1486 -12.8407 -12.8407 -12.8026 -12.8026 -12.6681 -12.6681 -12.5545 -12.5545 7.5308 7.5308 8.2620 8.2620 9.0485 9.0485 9.4390 9.4390 10.8687 10.8687 11.1167 11.1167 11.3117 11.3117 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 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3182 ( 1832 PWs) bands (ev): -33.1333 -33.1333 -33.1333 -33.1333 -14.1776 -14.1776 -14.1776 -14.1776 -12.8333 -12.8333 -12.8333 -12.8333 -12.5940 -12.5940 -12.5940 -12.5940 7.7959 7.7959 7.7959 7.7959 9.5340 9.5340 9.5340 9.5340 10.7673 10.7673 10.7673 10.7673 12.2206 12.2206 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 0.0365 0.0365 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1821 PWs) bands (ev): -33.1761 -33.1761 -33.1222 -33.1222 -14.1986 -14.1986 -14.0266 -14.0266 -12.8496 -12.8496 -12.6676 -12.6676 -12.6154 -12.6154 -12.4973 -12.4973 6.0057 6.0057 8.5981 8.5981 9.4162 9.4162 9.7748 9.7748 10.9578 10.9578 11.1347 11.1347 11.6555 11.6555 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1591 ( 1833 PWs) bands (ev): -33.1682 -33.1682 -33.1302 -33.1302 -14.1741 -14.1741 -14.0523 -14.0523 -12.8180 -12.8180 -12.6621 -12.6621 -12.6337 -12.6337 -12.5175 -12.5175 6.3247 6.3247 8.2445 8.2445 9.3007 9.3007 9.9070 9.9070 10.8121 10.8121 11.1106 11.1106 11.4897 11.4897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3182 ( 1832 PWs) bands (ev): -33.1492 -33.1492 -33.1492 -33.1492 -14.1155 -14.1155 -14.1123 -14.1123 -12.7565 -12.7565 -12.7222 -12.7222 -12.5925 -12.5925 -12.5614 -12.5614 7.1863 7.1863 7.1899 7.1899 9.7982 9.7982 9.8099 9.8099 10.6223 10.6223 10.6363 10.6364 11.8260 11.8346 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 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 ( 1832 PWs) bands (ev): -33.1528 -33.1528 -33.1190 -33.1190 -14.2039 -14.2039 -14.1092 -14.1092 -12.8316 -12.8316 -12.7448 -12.7448 -12.7133 -12.7133 -12.5562 -12.5562 7.2354 7.2354 8.8411 8.8411 8.9113 8.9113 9.3430 9.3430 10.7044 10.7044 11.0826 11.0826 11.1648 11.1648 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 k = 0.1429 0.4124 0.1591 ( 1832 PWs) bands (ev): -33.1479 -33.1479 -33.1240 -33.1240 -14.1939 -14.1939 -14.1264 -14.1264 -12.8391 -12.8391 -12.7596 -12.7596 -12.6791 -12.6791 -12.5593 -12.5593 7.4037 7.4037 8.5435 8.5435 9.1016 9.1016 9.5391 9.5391 10.5274 10.5274 10.8544 10.8544 11.3216 11.3216 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 0.0255 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3182 ( 1830 PWs) bands (ev): -33.1359 -33.1359 -33.1359 -33.1359 -14.1673 -14.1673 -14.1602 -14.1602 -12.8407 -12.8407 -12.7799 -12.7799 -12.6307 -12.6307 -12.5770 -12.5770 7.8918 7.8918 7.9034 7.9034 9.5911 9.5911 9.6156 9.6156 10.3623 10.3623 10.3900 10.3901 12.0191 12.0215 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 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 1844 PWs) bands (ev): -33.1396 -33.1396 -33.1206 -33.1206 -14.1980 -14.1980 -14.1566 -14.1566 -12.8086 -12.8086 -12.7987 -12.7987 -12.7396 -12.7396 -12.5904 -12.5904 8.0747 8.0747 8.5548 8.5548 8.7083 8.7083 9.2188 9.2188 10.7267 10.7267 10.7670 10.7670 11.5701 11.5701 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 k = 0.1429 0.5774 0.1591 ( 1832 PWs) bands (ev): -33.1367 -33.1367 -33.1234 -33.1234 -14.1972 -14.1972 -14.1669 -14.1669 -12.8529 -12.8529 -12.8041 -12.8041 -12.6836 -12.6836 -12.5839 -12.5839 7.9552 7.9552 8.5024 8.5024 9.1970 9.1970 9.2306 9.2306 10.5569 10.5569 10.6485 10.6485 11.6312 11.6312 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 k = 0.1429 0.5774-0.3182 ( 1846 PWs) bands (ev): -33.1301 -33.1301 -33.1301 -33.1301 -14.1912 -14.1912 -14.1824 -14.1824 -12.8776 -12.8776 -12.8100 -12.8100 -12.6414 -12.6414 -12.5826 -12.5826 8.1150 8.1150 8.1291 8.1291 9.6378 9.6378 9.6657 9.6657 10.2425 10.2425 10.2771 10.2771 12.2184 12.2186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 1831 PWs) bands (ev): -33.1352 -33.1352 -33.1219 -33.1219 -14.1954 -14.1954 -14.1617 -14.1617 -12.8046 -12.8046 -12.7913 -12.7913 -12.7353 -12.7353 -12.6407 -12.6407 8.3540 8.3540 8.7859 8.7859 8.9866 8.9866 9.0256 9.0256 10.4770 10.4770 10.7176 10.7176 11.5985 11.5985 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 k = 0.2857 0.4949 0.1591 ( 1832 PWs) bands (ev): -33.1332 -33.1332 -33.1239 -33.1239 -14.1957 -14.1957 -14.1708 -14.1708 -12.8646 -12.8646 -12.7815 -12.7815 -12.7012 -12.7012 -12.6114 -12.6114 8.4395 8.4395 8.7239 8.7239 9.0990 9.0990 9.3346 9.3346 10.2164 10.2164 10.3390 10.3390 11.6322 11.6322 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 k = 0.2857 0.4949-0.3182 ( 1838 PWs) bands (ev): -33.1286 -33.1286 -33.1286 -33.1286 -14.1944 -14.1944 -14.1815 -14.1815 -12.8948 -12.8948 -12.7867 -12.7867 -12.6796 -12.6796 -12.5843 -12.5843 8.6015 8.6015 8.6300 8.6300 9.4974 9.4974 9.5096 9.5096 9.8843 9.8843 9.9162 9.9162 12.0712 12.0712 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 0.3584 0.3584 0.1859 0.1859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4895 ev ! total energy = -167.01265245 Ry Harris-Foulkes estimate = -167.01265245 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.49965460 Ry hartree contribution = 26.44933029 Ry xc contribution = -35.69065136 Ry ewald contribution = -115.27154213 Ry smearing contrib. (-TS) = -0.00013465 Ry convergence has been achieved in 6 iterations Writing output data file Y.save init_run : 0.47s CPU 0.53s WALL ( 1 calls) electrons : 5.87s CPU 6.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.40s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 4.69s CPU 4.87s WALL ( 7 calls) sum_band : 0.98s CPU 1.02s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.19s CPU 0.20s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 360 calls) cegterg : 4.51s CPU 4.64s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.34s WALL ( 168 calls) addusdens : 0.08s CPU 0.09s WALL ( 7 calls) Called by *egterg: h_psi : 3.02s CPU 3.13s WALL ( 595 calls) s_psi : 0.12s CPU 0.12s WALL ( 595 calls) g_psi : 0.00s CPU 0.01s WALL ( 403 calls) cdiaghg : 1.46s CPU 1.43s WALL ( 547 calls) cegterg:over : 0.10s CPU 0.11s WALL ( 403 calls) cegterg:upda : 0.08s CPU 0.08s WALL ( 403 calls) cegterg:last : 0.02s CPU 0.04s WALL ( 168 calls) cdiaghg:chol : 0.08s CPU 0.08s WALL ( 547 calls) cdiaghg:inve : 0.03s CPU 0.02s WALL ( 547 calls) cdiaghg:para : 0.10s CPU 0.10s WALL ( 1094 calls) Called by h_psi: h_psi:vloc : 2.75s CPU 2.83s WALL ( 595 calls) h_psi:vnl : 0.26s CPU 0.29s WALL ( 595 calls) add_vuspsi : 0.16s CPU 0.17s WALL ( 595 calls) General routines calbec : 0.13s CPU 0.16s WALL ( 763 calls) fft : 0.02s CPU 0.03s WALL ( 211 calls) ffts : 0.02s CPU 0.01s WALL ( 56 calls) fftw : 3.09s CPU 3.16s WALL ( 65048 calls) interpolate : 0.02s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 1.47s CPU 1.45s WALL ( 65315 calls) PWSCF : 7.73s CPU 11.09s WALL This run was terminated on: 21:17:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=