Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:29 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 29 15 4 1269 447 74 Max 30 16 5 1278 478 81 Sum 1069 559 163 45891 16623 2779 bravais-lattice index = 14 lattice parameter (alat) = 6.2531 a.u. unit-cell volume = 337.4451 (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 = 51.0000 Ry charge density cutoff = 402.0000 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)= 6.253103 celldm(2)= 1.000000 celldm(3)= 1.593623 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 1.593623 ) 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 0.627501 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Sc 11.00 44.95590 Sc( 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 ) ( 0.7968117 ) 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 0.1255002), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2510003), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1255002), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2510003), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1255002), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2510003), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1255002), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2510003), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1255002), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2510003), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1255002), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2510003), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1255002), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2510003), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1255002), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2510003), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1255002), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2510003), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1255002), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2510003), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1255002), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2510003), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1255002), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2510003), 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: 45891 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 16623 G-vectors FFT dimensions: ( 30, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 130, 30) NL pseudopotentials 0.07 Mb ( 65, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1278) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 130, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 21.99487, renormalised to 22.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 13.8 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 5.9 total cpu time spent up to now is 5.5 secs total energy = -195.76638840 Ry Harris-Foulkes estimate = -195.78204941 Ry estimated scf accuracy < 0.02626157 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.4 total cpu time spent up to now is 7.1 secs total energy = -195.77277994 Ry Harris-Foulkes estimate = -195.77615080 Ry estimated scf accuracy < 0.00550682 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 3.8 total cpu time spent up to now is 8.9 secs total energy = -195.77424440 Ry Harris-Foulkes estimate = -195.77424041 Ry estimated scf accuracy < 0.00011804 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.37E-07, avg # of iterations = 6.8 total cpu time spent up to now is 11.1 secs total energy = -195.77428813 Ry Harris-Foulkes estimate = -195.77428849 Ry estimated scf accuracy < 0.00000103 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.70E-09, avg # of iterations = 6.9 total cpu time spent up to now is 13.6 secs total energy = -195.77429151 Ry Harris-Foulkes estimate = -195.77429150 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.16E-10, avg # of iterations = 3.6 total cpu time spent up to now is 15.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2045 PWs) bands (ev): -40.3824 -40.3824 -40.3215 -40.3215 -19.3547 -19.3547 -19.1412 -19.1412 -18.8571 -18.8571 -18.6888 -18.6888 -18.6315 -18.6315 -18.6202 -18.6202 3.9937 3.9937 7.4438 7.4438 9.4952 9.4953 10.6796 10.6796 10.7021 10.7021 10.8030 10.8030 11.0837 11.0837 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 0.1255 ( 2057 PWs) bands (ev): -40.3766 -40.3766 -40.3273 -40.3273 -19.3301 -19.3301 -19.1572 -19.1572 -18.8401 -18.8401 -18.6834 -18.6834 -18.6484 -18.6484 -18.6370 -18.6370 4.2498 4.2498 7.0233 7.0233 9.5045 9.5046 10.5993 10.5993 10.6165 10.6165 10.6386 10.6386 10.9542 10.9542 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 0.2510 ( 2080 PWs) bands (ev): -40.3615 -40.3615 -40.3426 -40.3426 -19.2694 -19.2694 -19.2033 -19.2033 -18.7900 -18.7900 -18.7169 -18.7169 -18.6693 -18.6693 -18.6515 -18.6515 4.9739 4.9739 6.0146 6.0146 9.7619 9.7620 10.2210 10.2210 10.5735 10.5736 10.5901 10.5901 10.7166 10.7173 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 0.1283-0.0000 ( 2069 PWs) bands (ev): -40.3769 -40.3769 -40.3193 -40.3193 -19.3516 -19.3516 -19.1577 -19.1577 -18.8636 -18.8636 -18.7067 -18.7067 -18.6549 -18.6549 -18.6282 -18.6282 4.2600 4.2600 7.6680 7.6680 9.3059 9.3059 10.2893 10.2894 10.8822 10.8825 10.9139 10.9141 11.0967 11.0971 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 0.1283 0.1255 ( 2064 PWs) bands (ev): -40.3714 -40.3714 -40.3248 -40.3248 -19.3299 -19.3299 -19.1728 -19.1728 -18.8466 -18.8466 -18.7011 -18.7011 -18.6725 -18.6725 -18.6417 -18.6417 4.5095 4.5095 7.2435 7.2435 9.3313 9.3313 10.3088 10.3088 10.6838 10.6838 10.7621 10.7621 10.8708 10.8708 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 0.1283 0.2510 ( 2061 PWs) bands (ev): -40.3571 -40.3571 -40.3393 -40.3393 -19.2760 -19.2760 -19.2160 -19.2160 -18.7981 -18.7981 -18.7310 -18.7310 -18.6837 -18.6837 -18.6628 -18.6628 5.2164 5.2164 6.2382 6.2382 9.6311 9.6312 10.1455 10.1455 10.4213 10.4213 10.6465 10.6466 10.7256 10.7257 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 0.2566-0.0000 ( 2080 PWs) bands (ev): -40.3625 -40.3625 -40.3141 -40.3141 -19.3468 -19.3468 -19.2035 -19.2035 -18.8770 -18.8770 -18.7460 -18.7460 -18.7152 -18.7152 -18.6464 -18.6464 5.0133 5.0133 8.1983 8.1983 8.9326 8.9326 9.7019 9.7019 10.5809 10.5809 10.8870 10.8870 10.9902 10.9902 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 0.2566 0.1255 ( 2083 PWs) bands (ev): -40.3579 -40.3579 -40.3188 -40.3188 -19.3330 -19.3330 -19.2167 -19.2167 -18.8614 -18.8614 -18.7421 -18.7421 -18.7267 -18.7267 -18.6562 -18.6562 5.2397 5.2397 7.7741 7.7741 9.0122 9.0122 9.7697 9.7697 10.4959 10.4959 10.6991 10.6991 10.9630 10.9631 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2510 ( 2059 PWs) bands (ev): -40.3458 -40.3458 -40.3309 -40.3309 -19.2965 -19.2965 -19.2519 -19.2519 -18.8212 -18.8212 -18.7731 -18.7731 -18.7123 -18.7123 -18.6821 -18.6821 5.8828 5.8828 6.8200 6.8200 9.3697 9.3697 9.8050 9.8050 10.2092 10.2092 10.4509 10.4510 11.0342 11.0347 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 0.3849-0.0000 ( 2070 PWs) bands (ev): -40.3447 -40.3447 -40.3097 -40.3097 -19.3472 -19.3472 -19.2644 -19.2644 -18.8831 -18.8831 -18.7850 -18.7850 -18.7774 -18.7774 -18.6705 -18.6705 6.1060 6.1060 8.4970 8.4970 8.6147 8.6147 9.1920 9.1920 10.5357 10.5357 10.5452 10.5452 10.6980 10.6980 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1255 ( 2078 PWs) bands (ev): -40.3413 -40.3413 -40.3130 -40.3130 -19.3428 -19.3428 -19.2746 -19.2746 -18.8732 -18.8732 -18.7990 -18.7990 -18.7623 -18.7623 -18.6761 -18.6761 6.2787 6.2787 8.1392 8.1392 8.7965 8.7965 9.2887 9.2887 10.3026 10.3026 10.6019 10.6019 10.8216 10.8216 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 0.3849 0.2510 ( 2071 PWs) bands (ev): -40.3326 -40.3326 -40.3218 -40.3218 -19.3267 -19.3267 -19.2999 -19.2999 -18.8501 -18.8501 -18.8231 -18.8231 -18.7311 -18.7311 -18.6970 -18.6970 6.7641 6.7641 7.4544 7.4544 9.1414 9.1414 9.3863 9.3863 10.1477 10.1477 10.3493 10.3493 11.1709 11.1710 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 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2080 PWs) bands (ev): -40.3310 -40.3310 -40.3088 -40.3088 -19.3469 -19.3469 -19.3141 -19.3141 -18.8744 -18.8744 -18.8315 -18.8315 -18.7958 -18.7958 -18.6896 -18.6896 7.2245 7.2245 8.2297 8.2297 8.4454 8.4454 8.8512 8.8512 10.3251 10.3251 10.5287 10.5287 10.8046 10.8046 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 = 0.0000 0.5132 0.1255 ( 2088 PWs) bands (ev): -40.3289 -40.3289 -40.3109 -40.3109 -19.3500 -19.3500 -19.3203 -19.3203 -18.8721 -18.8721 -18.8438 -18.8438 -18.7735 -18.7735 -18.6924 -18.6924 7.2737 7.2737 8.0651 8.0651 8.6677 8.6677 8.9302 8.9302 10.3617 10.3617 10.6491 10.6491 10.6925 10.6925 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 = 0.0000 0.5132 0.2510 ( 2074 PWs) bands (ev): -40.3233 -40.3233 -40.3164 -40.3164 -19.3491 -19.3491 -19.3362 -19.3362 -18.8665 -18.8665 -18.8566 -18.8566 -18.7364 -18.7364 -18.7061 -18.7061 7.4497 7.4497 7.7502 7.7502 9.0338 9.0338 9.1421 9.1421 10.3073 10.3073 10.3714 10.3714 11.1519 11.1519 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 0.9848 0.9848 0.0222 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2071 PWs) bands (ev): -40.3670 -40.3670 -40.3156 -40.3156 -19.3477 -19.3477 -19.1886 -19.1886 -18.8731 -18.8731 -18.7360 -18.7360 -18.6955 -18.6955 -18.6422 -18.6422 4.7711 4.7711 8.0578 8.0578 9.0406 9.0406 9.8480 9.8480 10.6783 10.6784 10.8960 10.8961 11.1719 11.2122 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 0.9752 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1255 ( 2065 PWs) bands (ev): -40.3621 -40.3621 -40.3205 -40.3205 -19.3313 -19.3313 -19.2025 -19.2025 -18.8568 -18.8568 -18.7303 -18.7303 -18.7106 -18.7106 -18.6527 -18.6527 5.0061 5.0061 7.6290 7.6290 9.0988 9.0988 9.9093 9.9093 10.5931 10.5931 10.7037 10.7037 10.9594 10.9595 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 0.3529 0.3529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2510 ( 2053 PWs) bands (ev): -40.3493 -40.3493 -40.3334 -40.3334 -19.2895 -19.2895 -19.2401 -19.2401 -18.8139 -18.8139 -18.7585 -18.7585 -18.7066 -18.7066 -18.6774 -18.6774 5.6737 5.6737 6.6461 6.6461 9.4471 9.4471 9.9315 9.9315 10.2359 10.2360 10.4848 10.4848 10.9635 10.9636 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 = 0.1111 0.3208-0.0000 ( 2066 PWs) bands (ev): -40.3508 -40.3508 -40.3109 -40.3109 -19.3458 -19.3458 -19.2412 -19.2412 -18.8801 -18.8801 -18.7767 -18.7767 -18.7542 -18.7542 -18.6674 -18.6674 5.7050 5.7050 8.5415 8.5415 8.7414 8.7414 9.3097 9.3097 10.4809 10.4809 10.5189 10.5189 10.8888 10.8888 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 = 0.1111 0.3208 0.1255 ( 2074 PWs) bands (ev): -40.3470 -40.3470 -40.3147 -40.3147 -19.3380 -19.3380 -19.2525 -19.2525 -18.8685 -18.8685 -18.7780 -18.7780 -18.7555 -18.7555 -18.6733 -18.6733 5.9048 5.9048 8.1309 8.1309 8.8831 8.8831 9.3966 9.3966 10.3341 10.3341 10.5713 10.5713 10.8536 10.8536 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 = 0.1111 0.3208 0.2510 ( 2075 PWs) bands (ev): -40.3370 -40.3370 -40.3247 -40.3247 -19.3147 -19.3147 -19.2814 -19.2814 -18.8432 -18.8432 -18.8007 -18.8007 -18.7331 -18.7331 -18.6933 -18.6933 6.4705 6.4705 7.2906 7.2906 9.2390 9.2391 9.5249 9.5249 10.0914 10.0916 10.2873 10.2874 11.1139 11.1140 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 = 0.1111 0.4491-0.0000 ( 2074 PWs) bands (ev): -40.3345 -40.3345 -40.3087 -40.3087 -19.3468 -19.3468 -19.2950 -19.2950 -18.8745 -18.8745 -18.8168 -18.8168 -18.7964 -18.7964 -18.6945 -18.6945 6.8518 6.8518 8.5258 8.5258 8.5434 8.5434 8.9300 8.9300 10.2984 10.2984 10.5629 10.5629 10.6998 10.6998 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 = 0.1111 0.4491 0.1255 ( 2077 PWs) bands (ev): -40.3321 -40.3321 -40.3111 -40.3111 -19.3467 -19.3467 -19.3032 -19.3032 -18.8740 -18.8740 -18.8268 -18.8268 -18.7775 -18.7775 -18.6957 -18.6957 6.9756 6.9756 8.2532 8.2532 8.7479 8.7479 9.0638 9.0638 10.1994 10.1994 10.4637 10.4637 10.7993 10.7993 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 0.8773 0.8773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2510 ( 2080 PWs) bands (ev): -40.3256 -40.3256 -40.3176 -40.3176 -19.3407 -19.3407 -19.3220 -19.3220 -18.8729 -18.8729 -18.8368 -18.8368 -18.7454 -18.7454 -18.7054 -18.7054 7.3203 7.3203 7.7984 7.7984 9.0886 9.0886 9.2525 9.2525 10.0404 10.0404 10.1506 10.1506 11.1611 11.1612 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 0.5356 0.5356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2087 PWs) bands (ev): -40.3267 -40.3267 -40.3092 -40.3092 -19.3430 -19.3430 -19.3232 -19.3232 -18.8626 -18.8626 -18.8437 -18.8437 -18.8064 -18.8064 -18.7075 -18.7075 7.6648 7.6648 8.1820 8.1820 8.4773 8.4773 8.7521 8.7521 10.2614 10.2614 10.3914 10.3914 10.8906 10.8906 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 = 0.1111 0.5774 0.1255 ( 2072 PWs) bands (ev): -40.3250 -40.3250 -40.3109 -40.3109 -19.3476 -19.3476 -19.3280 -19.3280 -18.8725 -18.8725 -18.8496 -18.8496 -18.7811 -18.7811 -18.7067 -18.7067 7.6532 7.6532 8.1221 8.1221 8.7021 8.7021 8.8312 8.8312 10.2414 10.2414 10.3333 10.3333 10.9201 10.9201 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 = 0.1111 0.5774 0.2510 ( 2086 PWs) bands (ev): -40.3206 -40.3206 -40.3152 -40.3152 -19.3514 -19.3514 -19.3397 -19.3397 -18.8852 -18.8852 -18.8507 -18.8507 -18.7475 -18.7475 -18.7103 -18.7103 7.7280 7.7280 7.9250 7.9250 9.0984 9.0984 9.1201 9.1201 10.0559 10.0559 10.0877 10.0877 11.2508 11.2509 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 0.3595 0.3595 0.1021 0.1021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2089 PWs) bands (ev): -40.3359 -40.3359 -40.3087 -40.3087 -19.3455 -19.3455 -19.2852 -19.2852 -18.8703 -18.8703 -18.8169 -18.8169 -18.7923 -18.7923 -18.7035 -18.7035 6.7209 6.7209 8.6238 8.6238 8.7833 8.7833 8.8860 8.8860 10.2064 10.2064 10.6059 10.6059 10.6199 10.6199 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 = 0.2222 0.3849 0.1255 ( 2081 PWs) bands (ev): -40.3333 -40.3333 -40.3113 -40.3113 -19.3437 -19.3437 -19.2940 -19.2940 -18.8733 -18.8733 -18.8170 -18.8170 -18.7832 -18.7832 -18.7020 -18.7020 6.8731 6.8731 8.4102 8.4102 8.9051 8.9051 8.9815 8.9815 10.1461 10.1461 10.3994 10.3994 10.6993 10.6993 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2510 ( 2074 PWs) bands (ev): -40.3265 -40.3265 -40.3181 -40.3181 -19.3354 -19.3354 -19.3137 -19.3137 -18.8769 -18.8769 -18.8242 -18.8242 -18.7562 -18.7562 -18.7063 -18.7063 7.2964 7.2964 7.8803 7.8803 9.1825 9.1825 9.2108 9.2108 9.9431 9.9432 10.0062 10.0062 11.0284 11.0285 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 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2079 PWs) bands (ev): -40.3235 -40.3235 -40.3098 -40.3098 -19.3413 -19.3413 -19.3183 -19.3183 -18.8547 -18.8547 -18.8440 -18.8440 -18.8137 -18.8137 -18.7377 -18.7377 7.7612 7.7612 8.5395 8.5395 8.5972 8.5972 8.7034 8.7034 10.1136 10.1136 10.2802 10.2802 10.9446 10.9446 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 = 0.2222 0.5132 0.1255 ( 2085 PWs) bands (ev): -40.3222 -40.3222 -40.3111 -40.3111 -19.3442 -19.3442 -19.3243 -19.3243 -18.8821 -18.8821 -18.8388 -18.8388 -18.7911 -18.7911 -18.7286 -18.7286 7.8406 7.8406 8.4452 8.4452 8.7169 8.7169 8.8903 8.8903 10.0038 10.0038 10.0760 10.0760 10.9768 10.9769 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 = 0.2222 0.5132 0.2510 ( 2087 PWs) bands (ev): -40.3188 -40.3188 -40.3145 -40.3145 -19.3488 -19.3488 -19.3337 -19.3337 -18.9028 -18.9028 -18.8417 -18.8417 -18.7657 -18.7657 -18.7152 -18.7152 8.0440 8.0440 8.2762 8.2762 9.0461 9.0461 9.2257 9.2258 9.6158 9.6158 9.7384 9.7384 11.1842 11.1843 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 0.9634 0.9634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2097 PWs) bands (ev): -40.3147 -40.3147 -40.3147 -40.3147 -19.3338 -19.3338 -19.3303 -19.3303 -18.8576 -18.8576 -18.8486 -18.8486 -18.7962 -18.7962 -18.7777 -18.7777 8.4266 8.4266 8.4422 8.4422 8.5157 8.5157 8.6607 8.6607 10.0757 10.0757 10.0842 10.0842 11.0997 11.0997 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 = 0.3333 0.5774 0.1255 ( 2100 PWs) bands (ev): -40.3147 -40.3147 -40.3147 -40.3147 -19.3384 -19.3384 -19.3345 -19.3345 -18.8913 -18.8913 -18.8402 -18.8402 -18.7876 -18.7876 -18.7513 -18.7513 8.5494 8.5494 8.5624 8.5624 8.5653 8.5653 8.6955 8.6955 9.8801 9.8801 9.8879 9.8879 11.1064 11.1064 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 = 0.3333 0.5774 0.2510 ( 2073 PWs) bands (ev): -40.3147 -40.3147 -40.3147 -40.3147 -19.3510 -19.3510 -19.3357 -19.3357 -18.9166 -18.9166 -18.8447 -18.8447 -18.7739 -18.7739 -18.7195 -18.7195 8.6701 8.6701 8.7308 8.7308 8.8659 8.8659 8.8741 8.8741 9.4627 9.4627 9.4729 9.4729 11.2413 11.2413 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 the Fermi energy is 9.0906 ev ! total energy = -195.77429152 Ry Harris-Foulkes estimate = -195.77429153 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.68757000 Ry hartree contribution = 42.27795644 Ry xc contribution = -34.88884126 Ry ewald contribution = -126.47557215 Ry smearing contrib. (-TS) = -0.00026455 Ry convergence has been achieved in 6 iterations Writing output data file Sc.save init_run : 0.58s CPU 0.62s WALL ( 1 calls) electrons : 13.14s CPU 13.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.48s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.35s CPU 11.62s WALL ( 7 calls) sum_band : 1.55s CPU 1.60s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.22s CPU 0.24s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 540 calls) cegterg : 10.98s CPU 11.22s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.50s WALL ( 252 calls) addusdens : 0.11s CPU 0.13s WALL ( 7 calls) Called by *egterg: h_psi : 5.95s CPU 6.15s WALL ( 1509 calls) s_psi : 0.27s CPU 0.25s WALL ( 1509 calls) g_psi : 0.01s CPU 0.01s WALL ( 1221 calls) cdiaghg : 4.39s CPU 4.45s WALL ( 1437 calls) cegterg:over : 0.30s CPU 0.28s WALL ( 1221 calls) cegterg:upda : 0.22s CPU 0.21s WALL ( 1221 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 295 calls) cdiaghg:chol : 0.24s CPU 0.23s WALL ( 1437 calls) cdiaghg:inve : 0.12s CPU 0.09s WALL ( 1437 calls) cdiaghg:para : 0.28s CPU 0.28s WALL ( 2874 calls) Called by h_psi: h_psi:vloc : 5.38s CPU 5.58s WALL ( 1509 calls) h_psi:vnl : 0.56s CPU 0.57s WALL ( 1509 calls) add_vuspsi : 0.35s CPU 0.32s WALL ( 1509 calls) General routines calbec : 0.26s CPU 0.30s WALL ( 1761 calls) fft : 0.05s CPU 0.04s WALL ( 211 calls) ffts : 0.00s CPU 0.01s WALL ( 56 calls) fftw : 5.91s CPU 6.04s WALL ( 116224 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 2.46s CPU 2.55s WALL ( 116491 calls) PWSCF : 15.27s CPU 16.85s WALL This run was terminated on: 21:12:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=