Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:43:10 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 27 16 5 1139 534 87 Max 29 17 6 1142 565 93 Sum 1003 595 187 41085 19687 3273 bravais-lattice index = 14 lattice parameter (alat) = 6.1121 a.u. unit-cell volume = 321.1376 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 6.112111 celldm(2)= 1.000000 celldm(3)= 1.624003 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 1.624003 ) 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 0.615762 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 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 ) ( -0.8120016 ) 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 ) ( 0.8120016 ) 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 ) ( -0.8120016 ) 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 ) ( -0.8120016 ) 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 ) ( 0.8120016 ) 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 ) ( 0.8120016 ) 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 ) ( 0.8120016 ) 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 ) ( -0.8120016 ) 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 ) ( 0.8120016 ) 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 ) ( 0.8120016 ) 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 ) ( -0.8120016 ) 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 ) ( -0.8120016 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1231525), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2463049), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1231525), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2463049), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1231525), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2463049), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1231525), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2463049), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1231525), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2463049), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1231525), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2463049), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1231525), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2463049), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1231525), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2463049), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1231525), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2463049), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1231525), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2463049), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1231525), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2463049), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1231525), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2463049), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 41085 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 19687 G-vectors FFT dimensions: ( 30, 30, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 154, 28) NL pseudopotentials 0.03 Mb ( 77, 28) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1141) G-vector shells 0.00 Mb ( 504) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 154, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.02 Mb ( 28, 2, 28) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000022 0.000000 Initial potential from superposition of free atoms starting charge 19.99815, renormalised to 20.00000 Starting wfc are 20 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 0.8 secs per-process dynamical memory: 8.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 5.0 total cpu time spent up to now is 4.1 secs total energy = -253.42953777 Ry Harris-Foulkes estimate = -253.43087532 Ry estimated scf accuracy < 0.00784388 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4.9 secs total energy = -253.42963336 Ry Harris-Foulkes estimate = -253.42972447 Ry estimated scf accuracy < 0.00065544 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 1.9 total cpu time spent up to now is 5.8 secs total energy = -253.42964640 Ry Harris-Foulkes estimate = -253.42964651 Ry estimated scf accuracy < 0.00000174 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-09, avg # of iterations = 3.8 total cpu time spent up to now is 7.2 secs total energy = -253.42964869 Ry Harris-Foulkes estimate = -253.42964870 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2479 PWs) bands (ev): -70.9454 -70.9454 -70.9430 -70.9430 -37.8829 -37.8829 -37.8706 -37.8706 -37.6020 -37.6020 -37.5867 -37.5867 -37.5823 -37.5823 -37.5822 -37.5822 -1.6723 -1.6723 3.4862 3.4862 3.8584 3.8584 15.8367 15.8367 15.8408 15.8408 15.8839 15.8839 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 k = 0.0000 0.0000 0.1232 ( 2448 PWs) bands (ev): -70.9452 -70.9452 -70.9432 -70.9432 -37.8815 -37.8815 -37.8717 -37.8717 -37.6000 -37.6000 -37.5861 -37.5861 -37.5841 -37.5841 -37.5827 -37.5827 -1.4531 -1.4531 1.7717 1.7717 5.9538 5.9538 14.7105 14.7105 16.0143 16.0266 16.0346 16.0482 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 k = 0.0000 0.0000 0.2463 ( 2454 PWs) bands (ev): -70.9446 -70.9446 -70.9438 -70.9438 -37.8784 -37.8784 -37.8747 -37.8747 -37.5951 -37.5951 -37.5891 -37.5891 -37.5850 -37.5850 -37.5838 -37.5838 -0.7989 -0.7989 0.2812 0.2812 8.5844 8.5844 11.5467 11.5467 16.4404 16.4439 16.4500 16.4554 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 k = 0.0000 0.1283-0.0000 ( 2467 PWs) bands (ev): -70.9452 -70.9452 -70.9429 -70.9429 -37.8833 -37.8833 -37.8718 -37.8718 -37.6018 -37.6018 -37.5880 -37.5880 -37.5843 -37.5843 -37.5828 -37.5828 -1.4345 -1.4345 3.7033 3.7033 4.0898 4.0898 12.7453 12.7453 14.2614 14.2614 15.0531 15.0531 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 k = 0.0000 0.1283 0.1232 ( 2464 PWs) bands (ev): -70.9450 -70.9450 -70.9431 -70.9431 -37.8822 -37.8822 -37.8729 -37.8729 -37.6001 -37.6001 -37.5876 -37.5876 -37.5857 -37.5857 -37.5835 -37.5835 -1.2160 -1.2160 2.0004 2.0004 6.1708 6.1708 12.9109 12.9109 14.4438 14.4438 14.7832 14.7832 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 k = 0.0000 0.1283 0.2463 ( 2472 PWs) bands (ev): -70.9444 -70.9444 -70.9437 -70.9437 -37.8793 -37.8793 -37.8757 -37.8757 -37.5956 -37.5956 -37.5901 -37.5901 -37.5863 -37.5863 -37.5849 -37.5849 -0.5634 -0.5634 0.5139 0.5139 8.7867 8.7867 11.7007 11.7007 13.5612 13.5612 14.3764 14.3766 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 k = 0.0000 0.2566-0.0000 ( 2467 PWs) bands (ev): -70.9446 -70.9446 -70.9426 -70.9426 -37.8844 -37.8844 -37.8750 -37.8750 -37.6014 -37.6014 -37.5913 -37.5913 -37.5892 -37.5892 -37.5841 -37.5841 -0.7251 -0.7251 4.3553 4.3553 4.7669 4.7669 9.5545 9.5545 13.0569 13.0570 13.4259 13.4261 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 k = 0.0000 0.2566 0.1232 ( 2471 PWs) bands (ev): -70.9444 -70.9444 -70.9428 -70.9428 -37.8836 -37.8836 -37.8759 -37.8759 -37.6003 -37.6003 -37.5910 -37.5910 -37.5901 -37.5901 -37.5849 -37.5849 -0.5082 -0.5082 2.6821 2.6821 6.8000 6.8000 9.7618 9.7618 12.5006 12.5006 13.2417 13.2417 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 k = 0.0000 0.2566 0.2463 ( 2474 PWs) bands (ev): -70.9439 -70.9439 -70.9433 -70.9433 -37.8812 -37.8812 -37.8783 -37.8783 -37.5972 -37.5972 -37.5935 -37.5935 -37.5888 -37.5888 -37.5867 -37.5867 0.1393 0.1393 1.2082 1.2082 9.2775 9.2775 10.3997 10.3997 11.2145 11.2145 12.4652 12.4653 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 k = 0.0000 0.3849-0.0000 ( 2463 PWs) bands (ev): -70.9438 -70.9438 -70.9423 -70.9423 -37.8856 -37.8856 -37.8790 -37.8790 -37.6014 -37.6014 -37.5950 -37.5950 -37.5942 -37.5942 -37.5860 -37.5860 0.4450 0.4450 5.4435 5.4435 5.6754 5.6754 6.9226 6.9226 11.3747 11.3747 11.5266 11.5266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1232 ( 2469 PWs) bands (ev): -70.9436 -70.9436 -70.9425 -70.9425 -37.8850 -37.8850 -37.8796 -37.8796 -37.6011 -37.6011 -37.5961 -37.5961 -37.5930 -37.5930 -37.5865 -37.5865 0.6591 0.6591 3.7977 3.7977 6.7166 6.7166 8.0795 8.0795 9.8209 9.8209 12.4408 12.4410 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 k = 0.0000 0.3849 0.2463 ( 2463 PWs) bands (ev): -70.9433 -70.9433 -70.9428 -70.9428 -37.8833 -37.8833 -37.8813 -37.8813 -37.5999 -37.5999 -37.5981 -37.5981 -37.5904 -37.5904 -37.5880 -37.5880 1.2981 1.2981 2.3517 2.3517 7.3904 7.3904 8.3902 8.3902 10.5880 10.5880 12.9961 12.9968 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 k = 0.0000 0.5132-0.0000 ( 2445 PWs) bands (ev): -70.9432 -70.9432 -70.9423 -70.9423 -37.8859 -37.8859 -37.8819 -37.8819 -37.6013 -37.6013 -37.5993 -37.5993 -37.5951 -37.5951 -37.5874 -37.5874 2.0572 2.0572 4.0719 4.0719 6.9622 6.9622 7.5894 7.5894 8.9748 8.9748 9.4802 9.4802 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 k = 0.0000 0.5132 0.1232 ( 2444 PWs) bands (ev): -70.9431 -70.9431 -70.9423 -70.9423 -37.8856 -37.8856 -37.8823 -37.8823 -37.6017 -37.6017 -37.6001 -37.6001 -37.5936 -37.5936 -37.5876 -37.5876 2.2667 2.2667 4.2402 4.2402 5.4836 5.4836 7.3952 7.3952 9.5065 9.5065 11.2567 11.2568 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 k = 0.0000 0.5132 0.2463 ( 2457 PWs) bands (ev): -70.9429 -70.9429 -70.9426 -70.9426 -37.8847 -37.8847 -37.8834 -37.8834 -37.6020 -37.6020 -37.6013 -37.6013 -37.5909 -37.5909 -37.5888 -37.5888 2.8887 2.8887 3.8763 3.8763 5.0369 5.0369 6.0064 6.0064 11.8383 11.8383 12.5955 12.5956 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 0.6452 0.6452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2473 PWs) bands (ev): -70.9448 -70.9448 -70.9427 -70.9427 -37.8841 -37.8841 -37.8741 -37.8741 -37.6015 -37.6015 -37.5904 -37.5904 -37.5876 -37.5876 -37.5838 -37.5838 -0.9609 -0.9609 4.1379 4.1379 4.5450 4.5450 11.1241 11.1241 11.4023 11.4023 15.6115 15.6116 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 k = 0.1111 0.1925 0.1232 ( 2469 PWs) bands (ev): -70.9446 -70.9446 -70.9429 -70.9429 -37.8831 -37.8831 -37.8750 -37.8750 -37.6002 -37.6002 -37.5900 -37.5900 -37.5887 -37.5887 -37.5845 -37.5845 -0.7435 -0.7435 2.4556 2.4556 6.5970 6.5970 11.3026 11.3026 11.5841 11.5841 14.2505 14.2507 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 k = 0.1111 0.1925 0.2463 ( 2480 PWs) bands (ev): -70.9440 -70.9440 -70.9434 -70.9434 -37.8806 -37.8806 -37.8775 -37.8775 -37.5966 -37.5966 -37.5923 -37.5923 -37.5883 -37.5883 -37.5863 -37.5863 -0.0943 -0.0943 0.9774 0.9774 9.1662 9.1662 11.6480 11.6480 12.0318 12.0318 12.1429 12.1429 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 k = 0.1111 0.3208-0.0000 ( 2467 PWs) bands (ev): -70.9440 -70.9440 -70.9424 -70.9424 -37.8852 -37.8852 -37.8776 -37.8776 -37.6012 -37.6012 -37.5939 -37.5939 -37.5924 -37.5924 -37.5857 -37.5857 -0.0212 -0.0212 5.0081 5.0081 5.4035 5.4035 8.2651 8.2651 10.1714 10.1714 12.8778 12.8779 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 0.9378 0.9378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1232 ( 2460 PWs) bands (ev): -70.9439 -70.9439 -70.9426 -70.9426 -37.8845 -37.8845 -37.8783 -37.8783 -37.6005 -37.6005 -37.5940 -37.5940 -37.5923 -37.5923 -37.5862 -37.5862 0.1940 0.1940 3.3564 3.3564 7.3334 7.3334 8.5353 8.5353 10.2884 10.2884 11.5863 11.5863 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 k = 0.1111 0.3208 0.2463 ( 2464 PWs) bands (ev): -70.9435 -70.9435 -70.9430 -70.9430 -37.8826 -37.8826 -37.8803 -37.8803 -37.5989 -37.5989 -37.5960 -37.5960 -37.5905 -37.5905 -37.5877 -37.5877 0.8365 0.8365 1.8967 1.8967 8.8305 8.8305 9.7645 9.7645 10.0849 10.0849 11.2738 11.2738 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 k = 0.1111 0.4491-0.0000 ( 2448 PWs) bands (ev): -70.9433 -70.9433 -70.9423 -70.9423 -37.8859 -37.8859 -37.8811 -37.8811 -37.6009 -37.6009 -37.5976 -37.5976 -37.5953 -37.5953 -37.5878 -37.5878 1.3702 1.3702 5.3193 5.3193 6.3142 6.3142 7.0014 7.0014 9.3944 9.3944 10.2768 10.2769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1232 ( 2455 PWs) bands (ev): -70.9432 -70.9432 -70.9424 -70.9424 -37.8855 -37.8855 -37.8816 -37.8816 -37.6013 -37.6013 -37.5984 -37.5984 -37.5939 -37.5939 -37.5880 -37.5880 1.5819 1.5819 4.6284 4.6284 5.7476 5.7476 8.5588 8.5588 8.7741 8.7741 10.1176 10.1176 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 k = 0.1111 0.4491 0.2463 ( 2455 PWs) bands (ev): -70.9430 -70.9430 -70.9426 -70.9426 -37.8843 -37.8843 -37.8828 -37.8828 -37.6016 -37.6016 -37.5995 -37.5995 -37.5916 -37.5916 -37.5888 -37.5888 2.2132 2.2132 3.2496 3.2496 6.3099 6.3099 7.3017 7.3017 10.1863 10.1863 11.0973 11.0973 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 k = 0.1111 0.5774-0.0000 ( 2446 PWs) bands (ev): -70.9430 -70.9430 -70.9423 -70.9423 -37.8859 -37.8859 -37.8827 -37.8827 -37.6004 -37.6004 -37.6002 -37.6002 -37.5957 -37.5957 -37.5887 -37.5887 3.1791 3.1791 3.1979 3.1979 7.8764 7.8764 8.2760 8.2760 8.3616 8.3616 8.4373 8.4373 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 k = 0.1111 0.5774 0.1232 ( 2446 PWs) bands (ev): -70.9429 -70.9429 -70.9423 -70.9423 -37.8856 -37.8856 -37.8831 -37.8831 -37.6015 -37.6015 -37.6005 -37.6005 -37.5941 -37.5941 -37.5888 -37.5888 3.3849 3.3849 3.3975 3.3975 6.5068 6.5068 6.5418 6.5418 9.2869 9.2869 10.4950 10.4951 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 k = 0.1111 0.5774 0.2463 ( 2440 PWs) bands (ev): -70.9427 -70.9427 -70.9425 -70.9425 -37.8849 -37.8849 -37.8839 -37.8839 -37.6027 -37.6027 -37.6009 -37.6009 -37.5918 -37.5918 -37.5892 -37.5892 3.9641 3.9641 3.9663 3.9663 5.1631 5.1631 5.1708 5.1708 10.0505 10.0505 11.0140 11.0141 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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2449 PWs) bands (ev): -70.9434 -70.9434 -70.9423 -70.9423 -37.8858 -37.8858 -37.8808 -37.8808 -37.6003 -37.6003 -37.5972 -37.5972 -37.5951 -37.5951 -37.5884 -37.5884 1.1399 1.1399 6.0967 6.0967 6.1940 6.1940 7.1826 7.1826 7.8833 7.8833 11.7386 11.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1232 ( 2449 PWs) bands (ev): -70.9433 -70.9433 -70.9424 -70.9424 -37.8854 -37.8854 -37.8813 -37.8813 -37.6008 -37.6008 -37.5974 -37.5974 -37.5942 -37.5942 -37.5885 -37.5885 1.3522 1.3522 4.4531 4.4531 7.3493 7.3493 7.3746 7.3746 8.8390 8.8390 10.5931 10.5931 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 k = 0.2222 0.3849 0.2463 ( 2455 PWs) bands (ev): -70.9430 -70.9430 -70.9427 -70.9427 -37.8842 -37.8842 -37.8826 -37.8826 -37.6013 -37.6013 -37.5982 -37.5982 -37.5924 -37.5924 -37.5890 -37.5890 1.9858 1.9858 3.0288 3.0288 7.9104 7.9104 8.0111 8.0111 9.0898 9.0898 9.2931 9.2931 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 k = 0.2222 0.5132-0.0000 ( 2455 PWs) bands (ev): -70.9428 -70.9428 -70.9423 -70.9423 -37.8858 -37.8858 -37.8833 -37.8833 -37.5999 -37.5999 -37.5991 -37.5991 -37.5963 -37.5963 -37.5910 -37.5910 2.7393 2.7393 4.7351 4.7351 6.6162 6.6162 7.6126 7.6126 8.4550 8.4550 9.6115 9.6115 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 k = 0.2222 0.5132 0.1232 ( 2448 PWs) bands (ev): -70.9428 -70.9428 -70.9423 -70.9423 -37.8856 -37.8856 -37.8836 -37.8836 -37.6015 -37.6015 -37.5992 -37.5992 -37.5949 -37.5949 -37.5906 -37.5906 2.9464 2.9464 4.8947 4.8947 6.0572 6.0572 7.0117 7.0117 8.1809 8.1809 9.8611 9.8611 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 k = 0.2222 0.5132 0.2463 ( 2454 PWs) bands (ev): -70.9427 -70.9427 -70.9425 -70.9425 -37.8851 -37.8851 -37.8843 -37.8843 -37.6031 -37.6031 -37.5995 -37.5995 -37.5937 -37.5937 -37.5900 -37.5900 3.5600 3.5600 4.5247 4.5247 5.6923 5.6923 6.5782 6.5782 7.8143 7.8143 8.7308 8.7308 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 k = 0.3333 0.5774-0.0000 ( 2442 PWs) bands (ev): -70.9425 -70.9425 -70.9425 -70.9425 -37.8849 -37.8849 -37.8849 -37.8849 -37.5999 -37.5999 -37.5990 -37.5990 -37.5951 -37.5951 -37.5940 -37.5940 4.5169 4.5169 4.5225 4.5225 4.5338 4.5338 9.1595 9.1595 9.1597 9.1597 9.3316 9.3316 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 k = 0.3333 0.5774 0.1232 ( 2445 PWs) bands (ev): -70.9425 -70.9425 -70.9425 -70.9425 -37.8850 -37.8850 -37.8850 -37.8850 -37.6017 -37.6017 -37.5989 -37.5989 -37.5951 -37.5951 -37.5924 -37.5924 4.7034 4.7034 4.7092 4.7092 4.7360 4.7360 7.7683 7.7683 8.0188 8.0188 8.0201 8.0201 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 k = 0.3333 0.5774 0.2463 ( 2433 PWs) bands (ev): -70.9425 -70.9425 -70.9425 -70.9425 -37.8851 -37.8851 -37.8850 -37.8850 -37.6035 -37.6035 -37.5988 -37.5988 -37.5950 -37.5950 -37.5905 -37.5905 5.1748 5.1748 5.1816 5.1816 5.3428 5.3428 6.3546 6.3546 6.7994 6.7994 6.8001 6.8001 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0450 ev ! total energy = -253.42964870 Ry Harris-Foulkes estimate = -253.42964870 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.43725485 Ry hartree contribution = 103.35633470 Ry xc contribution = -35.07417812 Ry ewald contribution = -106.27449788 Ry smearing contrib. (-TS) = -0.00005254 Ry convergence has been achieved in 5 iterations Writing output data file Mg.save init_run : 0.36s CPU 0.41s WALL ( 1 calls) electrons : 7.04s CPU 7.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.31s CPU 0.33s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.18s CPU 6.40s WALL ( 6 calls) sum_band : 0.81s CPU 0.84s 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 : 0.01s CPU 0.02s WALL ( 6 calls) mix_rho : 0.02s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 468 calls) cegterg : 6.09s CPU 6.26s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.03s WALL ( 216 calls) addusdens : 0.01s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 3.70s CPU 3.86s WALL ( 948 calls) s_psi : 0.02s CPU 0.04s WALL ( 948 calls) g_psi : 0.00s CPU 0.01s WALL ( 696 calls) cdiaghg : 2.14s CPU 2.21s WALL ( 876 calls) cegterg:over : 0.20s CPU 0.15s WALL ( 696 calls) cegterg:upda : 0.12s CPU 0.11s WALL ( 696 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 216 calls) cdiaghg:chol : 0.07s CPU 0.12s WALL ( 876 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 876 calls) cdiaghg:para : 0.17s CPU 0.16s WALL ( 1752 calls) Called by h_psi: h_psi:vloc : 3.58s CPU 3.72s WALL ( 948 calls) h_psi:vnl : 0.12s CPU 0.13s WALL ( 948 calls) add_vuspsi : 0.04s CPU 0.05s WALL ( 948 calls) General routines calbec : 0.10s CPU 0.10s WALL ( 1164 calls) fft : 0.03s CPU 0.03s WALL ( 180 calls) ffts : 0.01s CPU 0.01s WALL ( 48 calls) fftw : 4.04s CPU 4.18s WALL ( 75488 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 1.73s CPU 1.83s WALL ( 75716 calls) PWSCF : 8.48s CPU 9.82s WALL This run was terminated on: 20:43:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=