Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:57 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 38 9 3 2188 241 43 Max 39 10 4 2199 262 49 Sum 1393 337 109 78985 9077 1667 bravais-lattice index = 14 lattice parameter (alat) = 5.6183 a.u. unit-cell volume = 289.6470 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 5.618344 celldm(2)= 1.000000 celldm(3)= 1.885877 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 1.885877 ) 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 0.530257 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Cd 12.00 112.41100 Cd( 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 ) ( 0.9429383 ) 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 = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1325643), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2651287), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1325643), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2651287), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1325643), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2651287), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1325643), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2651287), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1325643), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2651287), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1325643), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2651287), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1325643), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2651287), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1325643), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2651287), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1325643), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2651287), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1325643), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2651287), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1325643), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2651287), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1325643), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2651287), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0370370 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0370370 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0370370 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0740741 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0740741 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0740741 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 Dense grid: 78985 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 9077 G-vectors FFT dimensions: ( 24, 24, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 72, 32) NL pseudopotentials 0.04 Mb ( 36, 68) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2197) G-vector shells 0.01 Mb ( 1039) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 72, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 68, 2, 32) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 23.99227, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 14.7 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 4.6 total cpu time spent up to now is 6.1 secs total energy = -200.70706774 Ry Harris-Foulkes estimate = -200.72157127 Ry estimated scf accuracy < 0.02194771 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7.8 secs total energy = -200.71231169 Ry Harris-Foulkes estimate = -200.71755461 Ry estimated scf accuracy < 0.00902913 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 2.5 total cpu time spent up to now is 9.4 secs total energy = -200.71459065 Ry Harris-Foulkes estimate = -200.71459575 Ry estimated scf accuracy < 0.00014728 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 5.5 total cpu time spent up to now is 11.5 secs total energy = -200.71462323 Ry Harris-Foulkes estimate = -200.71462103 Ry estimated scf accuracy < 0.00000268 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.5 total cpu time spent up to now is 13.2 secs total energy = -200.71462519 Ry Harris-Foulkes estimate = -200.71462532 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 1.9 total cpu time spent up to now is 14.5 secs total energy = -200.71462522 Ry Harris-Foulkes estimate = -200.71462523 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 3.7 total cpu time spent up to now is 16.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1161 PWs) bands (ev): 1.7839 1.7839 2.0106 2.0106 2.1649 2.1649 2.1972 2.1972 2.7731 2.7731 2.7924 2.7924 2.8272 2.8272 3.0538 3.0538 3.2044 3.2044 3.2528 3.2528 3.4952 3.4952 8.6683 8.6683 8.7433 8.7433 22.3047 22.3047 26.3921 26.3922 26.8976 26.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1326 ( 1155 PWs) bands (ev): 1.8182 1.8182 1.9791 1.9791 2.1654 2.1654 2.1894 2.1894 2.7608 2.7608 2.8046 2.8046 2.9974 2.9974 3.1859 3.1859 3.2744 3.2744 3.2923 3.2923 3.4635 3.4635 6.1909 6.1909 11.8344 11.8344 19.4522 19.4522 26.2382 26.2382 26.6431 26.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2651 ( 1172 PWs) bands (ev): 1.9000 1.9000 1.9000 1.9000 2.1737 2.1737 2.1737 2.1737 2.7683 2.7683 2.7683 2.7683 3.1220 3.1220 3.1220 3.1220 3.3818 3.3818 3.3818 3.3818 4.3558 4.3558 4.3558 4.3558 15.4825 15.4825 15.4825 15.4825 26.5048 26.5049 26.5050 26.5052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1157 PWs) bands (ev): 1.8872 1.8872 2.0820 2.0820 2.1855 2.1855 2.2226 2.2226 2.8137 2.8137 2.8478 2.8478 2.9696 2.9696 3.0786 3.0786 3.1486 3.1486 3.2435 3.2435 3.4293 3.4293 8.9241 8.9241 9.1504 9.1504 22.6832 22.6832 22.9964 22.9964 24.8234 24.8234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1326 ( 1161 PWs) bands (ev): 1.9199 1.9199 2.0613 2.0613 2.1843 2.1843 2.2114 2.2114 2.7985 2.7985 2.8302 2.8302 2.9811 2.9811 3.0871 3.0871 3.2182 3.2182 3.3937 3.3937 3.5947 3.5947 6.5368 6.5368 12.1495 12.1495 19.7600 19.7600 23.2809 23.2809 25.1353 25.1353 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2651 ( 1168 PWs) bands (ev): 1.9953 1.9953 1.9953 1.9953 2.1929 2.1929 2.1929 2.1929 2.7981 2.7981 2.7981 2.7981 3.0483 3.0483 3.0483 3.0483 3.3057 3.3057 3.3057 3.3057 4.7109 4.7109 4.7109 4.7109 15.7828 15.7828 15.7828 15.7828 24.1607 24.1607 24.1607 24.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1165 PWs) bands (ev): 1.9266 1.9266 2.1028 2.1028 2.2384 2.2384 2.2878 2.2878 2.8852 2.8852 2.9381 2.9381 2.9662 2.9662 3.0109 3.0109 3.1914 3.1914 3.4021 3.4021 4.1232 4.1232 9.5445 9.5445 10.4204 10.4204 18.7594 18.7594 22.6428 22.6428 23.2271 23.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1326 ( 1152 PWs) bands (ev): 1.9537 1.9537 2.0804 2.0804 2.2159 2.2159 2.2742 2.2742 2.8957 2.8957 2.9235 2.9235 2.9631 2.9631 3.0420 3.0420 3.2134 3.2134 3.3688 3.3688 4.5145 4.5145 7.4753 7.4753 13.0770 13.0770 19.0683 19.0683 20.5876 20.5876 21.6482 21.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2651 ( 1144 PWs) bands (ev): 2.0181 2.0181 2.0181 2.0181 2.2298 2.2298 2.2298 2.2298 2.9076 2.9076 2.9076 2.9076 3.0120 3.0120 3.0120 3.0120 3.2869 3.2869 3.2869 3.2869 5.6574 5.6574 5.6574 5.6574 16.6279 16.6279 16.6279 16.6279 20.0938 20.0938 20.0938 20.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1154 PWs) bands (ev): 1.7797 1.7797 1.9550 1.9550 2.1508 2.1508 2.3105 2.3105 2.8908 2.8908 2.9791 2.9791 3.0376 3.0376 3.2072 3.2072 3.3933 3.3933 3.5098 3.5098 5.8505 5.8505 10.7731 10.7731 12.2082 12.2082 14.8540 14.8540 19.4258 19.4258 20.4228 20.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1326 ( 1141 PWs) bands (ev): 1.8102 1.8102 1.9299 1.9299 2.1092 2.1092 2.2631 2.2631 2.8844 2.8844 3.0326 3.0326 3.1212 3.1212 3.1759 3.1759 3.4083 3.4083 3.5060 3.5060 6.1861 6.1861 8.9801 8.9801 14.4970 14.4970 15.1986 15.1986 17.8613 17.8613 21.1374 21.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2651 ( 1144 PWs) bands (ev): 1.8774 1.8774 1.8774 1.8774 2.1319 2.1319 2.1319 2.1319 3.0084 3.0084 3.0084 3.0084 3.1502 3.1502 3.1502 3.1502 3.4635 3.4635 3.4635 3.4635 7.2398 7.2398 7.2398 7.2398 16.0439 16.0439 16.0439 16.0439 18.1606 18.1606 18.1606 18.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1136 PWs) bands (ev): 1.6626 1.6626 1.8418 1.8418 2.0011 2.0011 2.2975 2.2975 2.8226 2.8226 3.0410 3.0410 3.1552 3.1552 3.3202 3.3202 3.6006 3.6006 3.6857 3.6857 8.2218 8.2218 11.1543 11.1543 12.9683 12.9683 14.2252 14.2252 16.0013 16.0013 17.6851 17.6851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1326 ( 1134 PWs) bands (ev): 1.6959 1.6959 1.8076 1.8076 1.9891 1.9891 2.2086 2.2086 2.8399 2.8399 3.1244 3.1244 3.1562 3.1562 3.3460 3.3460 3.6121 3.6121 3.6856 3.6856 8.5119 8.5119 10.7259 10.7259 12.1486 12.1486 14.1155 14.1155 16.8563 16.8563 19.2961 19.2961 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2651 ( 1130 PWs) bands (ev): 1.7626 1.7626 1.7626 1.7626 2.0316 2.0316 2.0316 2.0316 2.9909 2.9909 2.9909 2.9909 3.3137 3.3137 3.3137 3.3137 3.6519 3.6519 3.6519 3.6519 9.4064 9.4064 9.4064 9.4064 12.7892 12.7892 12.7892 12.7892 19.5364 19.5364 19.5364 19.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1159 PWs) bands (ev): 2.0161 2.0161 2.1209 2.1209 2.2134 2.2134 2.2468 2.2468 2.8223 2.8223 2.8523 2.8523 2.9850 2.9850 3.0327 3.0327 3.1853 3.1853 3.3759 3.3759 3.8207 3.8207 9.3284 9.3284 10.0210 10.0210 20.8563 20.8563 21.1622 21.1622 23.3998 23.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1326 ( 1152 PWs) bands (ev): 2.0402 2.0402 2.1249 2.1249 2.2005 2.2005 2.2219 2.2219 2.7849 2.7849 2.8341 2.8341 3.0009 3.0009 3.0852 3.0852 3.2053 3.2053 3.3310 3.3310 4.2139 4.2139 7.1742 7.1742 12.7735 12.7735 20.3088 20.3088 21.1942 21.1942 21.5107 21.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.2651 ( 1158 PWs) bands (ev): 2.0821 2.0821 2.1092 2.1092 2.1770 2.1770 2.2140 2.2140 2.7606 2.7606 2.8308 2.8308 3.0054 3.0054 3.1069 3.1069 3.2415 3.2415 3.2798 3.2798 5.3520 5.3520 5.3546 5.3546 16.3613 16.3613 16.3640 16.3640 22.0986 22.0987 22.1459 22.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1147 PWs) bands (ev): 1.9599 1.9599 2.1057 2.1057 2.2242 2.2242 2.2751 2.2751 2.7432 2.7432 2.8859 2.8859 3.0231 3.0231 3.1518 3.1518 3.2727 3.2727 3.3926 3.3926 5.2201 5.2201 10.2823 10.2823 11.5400 11.5400 16.9266 16.9266 19.4352 19.4352 21.5914 21.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1326 ( 1150 PWs) bands (ev): 1.9832 1.9832 2.0858 2.0858 2.1859 2.1859 2.2575 2.2575 2.7505 2.7505 2.8699 2.8699 3.0467 3.0467 3.1978 3.1978 3.2852 3.2852 3.3940 3.3940 5.5627 5.5627 8.4023 8.4023 13.9806 13.9806 17.2602 17.2602 19.6110 19.6110 20.0257 20.0257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.2651 ( 1142 PWs) bands (ev): 2.0295 2.0295 2.0421 2.0421 2.1888 2.1888 2.1986 2.1986 2.8035 2.8035 2.8427 2.8427 3.0664 3.0664 3.1436 3.1436 3.3628 3.3628 3.3946 3.3946 6.6348 6.6348 6.6373 6.6373 17.2985 17.2985 17.3231 17.3231 18.4145 18.4145 18.4399 18.4400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1140 PWs) bands (ev): 1.8208 1.8208 1.9894 1.9894 2.0806 2.0806 2.2987 2.2987 2.8078 2.8078 2.9750 2.9750 3.0688 3.0688 3.2474 3.2474 3.4043 3.4043 3.5707 3.5707 7.2744 7.2744 11.8701 11.8701 13.3163 13.3163 13.4937 13.4937 17.7305 17.7305 18.5333 18.5333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1326 ( 1141 PWs) bands (ev): 1.8513 1.8513 1.9560 1.9560 2.0715 2.0715 2.2323 2.2323 2.7937 2.7937 3.0144 3.0144 3.1378 3.1378 3.2325 3.2325 3.4304 3.4304 3.5732 3.5732 7.5888 7.5888 10.2265 10.2265 13.6266 13.6266 15.3320 15.3320 16.6517 16.6517 18.7887 18.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2651 ( 1144 PWs) bands (ev): 1.9149 1.9149 1.9156 1.9156 2.0861 2.0861 2.1050 2.1050 2.9013 2.9013 2.9428 2.9428 3.1926 3.1926 3.2084 3.2084 3.5250 3.5250 3.5298 3.5298 8.5751 8.5751 8.5753 8.5753 14.5515 14.5515 14.5574 14.5574 18.9573 18.9573 19.0096 19.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1138 PWs) bands (ev): 1.7619 1.7619 1.9364 1.9364 2.0090 2.0090 2.2931 2.2931 2.7915 2.7915 3.0193 3.0193 3.1354 3.1354 3.2867 3.2867 3.5118 3.5118 3.6233 3.6233 9.7316 9.7316 10.1372 10.1372 14.0209 14.0209 15.0856 15.0856 15.1361 15.1361 17.1807 17.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1326 ( 1140 PWs) bands (ev): 1.7957 1.7957 1.8949 1.8949 2.0158 2.0158 2.2105 2.2105 2.7774 2.7774 3.0748 3.0748 3.1705 3.1705 3.3245 3.3245 3.5177 3.5177 3.6148 3.6148 10.0198 10.0198 10.3186 10.3186 12.9391 12.9391 13.0501 13.0501 17.7259 17.7259 18.4945 18.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.2651 ( 1134 PWs) bands (ev): 1.8605 1.8605 1.8644 1.8644 2.0346 2.0346 2.0599 2.0599 2.8928 2.8928 2.9490 2.9490 3.2978 3.2978 3.3401 3.3401 3.5579 3.5579 3.5679 3.5679 10.5561 10.5561 10.5656 10.5656 12.0122 12.0122 12.0263 12.0263 19.2755 19.2755 19.3733 19.3733 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 0.6035 0.6035 0.3503 0.3503 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1149 PWs) bands (ev): 2.0539 2.0539 2.1240 2.1240 2.1573 2.1573 2.2763 2.2763 2.7092 2.7092 2.8680 2.8680 3.0420 3.0420 3.1022 3.1022 3.2820 3.2820 3.5152 3.5152 6.9957 6.9957 11.7062 11.7062 13.2197 13.2197 15.3762 15.3762 15.9049 15.9049 20.1259 20.1260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1326 ( 1148 PWs) bands (ev): 2.0457 2.0457 2.1179 2.1179 2.1749 2.1749 2.2324 2.2324 2.7013 2.7013 2.8349 2.8349 3.0435 3.0435 3.1695 3.1695 3.3058 3.3058 3.5287 3.5287 7.3165 7.3165 9.9964 9.9964 15.3488 15.3488 15.7944 15.7944 16.2401 16.2401 18.3642 18.3642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2651 ( 1146 PWs) bands (ev): 2.0572 2.0572 2.0751 2.0751 2.1981 2.1981 2.2025 2.2025 2.7677 2.7677 2.7691 2.7691 3.0462 3.0462 3.0998 3.0998 3.4671 3.4671 3.4959 3.4959 8.3188 8.3188 8.3195 8.3195 16.6175 16.6175 16.6682 16.6682 17.1040 17.1040 17.2236 17.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1140 PWs) bands (ev): 2.0342 2.0342 2.0762 2.0762 2.1829 2.1829 2.2801 2.2801 2.7666 2.7666 2.9146 2.9146 3.0341 3.0341 3.1746 3.1746 3.2606 3.2606 3.4885 3.4885 9.3412 9.3412 12.1978 12.1978 13.8881 13.8881 14.9397 14.9397 15.2789 15.2789 16.9126 16.9126 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 0.0000 0.0000 k = 0.2222 0.5132 0.1326 ( 1147 PWs) bands (ev): 2.0398 2.0398 2.0979 2.0979 2.1701 2.1701 2.2286 2.2286 2.7140 2.7140 2.9283 2.9283 3.0844 3.0844 3.1741 3.1741 3.2978 3.2978 3.4912 3.4912 9.6525 9.6525 12.0251 12.0251 12.8008 12.8008 15.0218 15.0218 15.3796 15.3796 17.4306 17.4306 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 0.3694 0.3694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.2651 ( 1142 PWs) bands (ev): 2.0741 2.0741 2.0881 2.0881 2.1544 2.1544 2.1802 2.1802 2.7718 2.7718 2.8251 2.8251 3.1209 3.1209 3.1516 3.1516 3.4170 3.4170 3.4575 3.4575 10.5898 10.5898 10.5993 10.5993 13.6017 13.6017 13.6099 13.6099 16.2976 16.2977 16.3503 16.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1152 PWs) bands (ev): 2.0809 2.0809 2.2384 2.2384 2.2565 2.2565 2.2765 2.2765 2.7893 2.7893 2.8512 2.8512 3.0181 3.0181 3.0772 3.0772 3.2542 3.2542 3.3362 3.3362 11.7582 11.7582 11.8406 11.8406 12.1574 12.1574 16.1111 16.1111 16.5463 16.5463 16.7699 16.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1326 ( 1152 PWs) bands (ev): 2.1420 2.1420 2.1805 2.1805 2.2168 2.2168 2.2852 2.2852 2.7797 2.7797 2.8829 2.8829 2.9479 2.9479 3.0852 3.0852 3.3306 3.3306 3.3330 3.3330 12.0474 12.0474 12.1398 12.1398 12.5435 12.5435 14.6430 14.6430 14.7271 14.7271 15.1087 15.1087 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 0.1027 0.1027 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.2651 ( 1140 PWs) bands (ev): 2.1206 2.1206 2.1955 2.1955 2.2342 2.2342 2.2707 2.2707 2.7966 2.7966 2.7969 2.7969 2.9616 2.9616 3.0803 3.0803 3.3286 3.3286 3.4046 3.4046 12.7062 12.7062 12.8659 12.8659 13.3303 13.3303 13.3459 13.3459 13.5176 13.5176 13.7081 13.7081 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 0.0000 0.0000 the Fermi energy is 12.0179 ev ! total energy = -200.71462524 Ry Harris-Foulkes estimate = -200.71462524 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -39.54017452 Ry hartree contribution = 42.46979256 Ry xc contribution = -45.78305390 Ry ewald contribution = -157.86103461 Ry smearing contrib. (-TS) = -0.00015476 Ry convergence has been achieved in 7 iterations Writing output data file Cd.save init_run : 0.49s CPU 0.68s WALL ( 1 calls) electrons : 12.51s CPU 14.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.35s CPU 11.59s WALL ( 8 calls) sum_band : 1.79s CPU 1.83s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.03s WALL ( 8 calls) newd : 0.33s CPU 0.35s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 612 calls) cegterg : 10.14s CPU 10.40s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.58s WALL ( 288 calls) addusdens : 0.24s CPU 0.25s WALL ( 8 calls) Called by *egterg: h_psi : 5.32s CPU 5.56s WALL ( 1350 calls) s_psi : 0.27s CPU 0.24s WALL ( 1350 calls) g_psi : 0.01s CPU 0.01s WALL ( 1026 calls) cdiaghg : 4.18s CPU 4.21s WALL ( 1278 calls) cegterg:over : 0.22s CPU 0.25s WALL ( 1026 calls) cegterg:upda : 0.20s CPU 0.17s WALL ( 1026 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 297 calls) cdiaghg:chol : 0.20s CPU 0.21s WALL ( 1278 calls) cdiaghg:inve : 0.11s CPU 0.10s WALL ( 1278 calls) cdiaghg:para : 0.24s CPU 0.25s WALL ( 2556 calls) Called by h_psi: h_psi:vloc : 4.72s CPU 4.95s WALL ( 1350 calls) h_psi:vnl : 0.59s CPU 0.61s WALL ( 1350 calls) add_vuspsi : 0.37s CPU 0.33s WALL ( 1350 calls) General routines calbec : 0.27s CPU 0.34s WALL ( 1638 calls) fft : 0.05s CPU 0.08s WALL ( 242 calls) ffts : 0.02s CPU 0.00s WALL ( 64 calls) fftw : 4.99s CPU 5.16s WALL ( 135604 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 2.46s CPU 2.66s WALL ( 135910 calls) PWSCF : 14.61s CPU 20.38s WALL This run was terminated on: 16:53:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=