Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:40:34 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 21 12 4 548 241 42 Max 23 13 5 554 257 46 Sum 793 463 151 19789 8999 1571 bravais-lattice index = 14 lattice parameter (alat) = 5.9337 a.u. unit-cell volume = 200.5237 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 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)= 5.933740 celldm(2)= 1.000000 celldm(3)= 1.108280 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 1.108280 ) 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 0.902299 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Hf 12.00 178.49000 Hf( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1288998), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2577997), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3866995), wk = 0.0035273 k( 5) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0105820 k( 6) = ( 0.0000000 0.1283001 0.1288998), wk = 0.0211640 k( 7) = ( 0.0000000 0.1283001 0.2577997), wk = 0.0211640 k( 8) = ( 0.0000000 0.1283001 0.3866995), wk = 0.0211640 k( 9) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0105820 k( 10) = ( 0.0000000 0.2566001 0.1288998), wk = 0.0211640 k( 11) = ( 0.0000000 0.2566001 0.2577997), wk = 0.0211640 k( 12) = ( 0.0000000 0.2566001 0.3866995), wk = 0.0211640 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0105820 k( 14) = ( 0.0000000 0.3849002 0.1288998), wk = 0.0211640 k( 15) = ( 0.0000000 0.3849002 0.2577997), wk = 0.0211640 k( 16) = ( 0.0000000 0.3849002 0.3866995), wk = 0.0211640 k( 17) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0105820 k( 18) = ( 0.0000000 0.5132002 0.1288998), wk = 0.0211640 k( 19) = ( 0.0000000 0.5132002 0.2577997), wk = 0.0211640 k( 20) = ( 0.0000000 0.5132002 0.3866995), wk = 0.0211640 k( 21) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0105820 k( 22) = ( 0.1111111 0.1924501 0.1288998), wk = 0.0211640 k( 23) = ( 0.1111111 0.1924501 0.2577997), wk = 0.0211640 k( 24) = ( 0.1111111 0.1924501 0.3866995), wk = 0.0211640 k( 25) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0211640 k( 26) = ( 0.1111111 0.3207501 0.1288998), wk = 0.0423280 k( 27) = ( 0.1111111 0.3207501 0.2577997), wk = 0.0423280 k( 28) = ( 0.1111111 0.3207501 0.3866995), wk = 0.0423280 k( 29) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0211640 k( 30) = ( 0.1111111 0.4490502 0.1288998), wk = 0.0423280 k( 31) = ( 0.1111111 0.4490502 0.2577997), wk = 0.0423280 k( 32) = ( 0.1111111 0.4490502 0.3866995), wk = 0.0423280 k( 33) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0105820 k( 34) = ( 0.1111111 0.5773503 0.1288998), wk = 0.0211640 k( 35) = ( 0.1111111 0.5773503 0.2577997), wk = 0.0211640 k( 36) = ( 0.1111111 0.5773503 0.3866995), wk = 0.0211640 k( 37) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0105820 k( 38) = ( 0.2222222 0.3849002 0.1288998), wk = 0.0211640 k( 39) = ( 0.2222222 0.3849002 0.2577997), wk = 0.0211640 k( 40) = ( 0.2222222 0.3849002 0.3866995), wk = 0.0211640 k( 41) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0211640 k( 42) = ( 0.2222222 0.5132002 0.1288998), wk = 0.0423280 k( 43) = ( 0.2222222 0.5132002 0.2577997), wk = 0.0423280 k( 44) = ( 0.2222222 0.5132002 0.3866995), wk = 0.0423280 k( 45) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035273 k( 46) = ( 0.3333333 0.5773503 0.1288998), wk = 0.0070547 k( 47) = ( 0.3333333 0.5773503 0.2577997), wk = 0.0070547 k( 48) = ( 0.3333333 0.5773503 0.3866995), wk = 0.0070547 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0105820 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0211640 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0211640 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0211640 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0105820 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0211640 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0211640 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0211640 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0105820 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0211640 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0211640 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0211640 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0105820 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0211640 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0211640 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0211640 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0105820 k( 22) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0211640 k( 23) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0211640 k( 24) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0211640 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0211640 k( 26) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0423280 k( 27) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0423280 k( 28) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0423280 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0211640 k( 30) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0423280 k( 31) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0423280 k( 32) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0423280 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0105820 k( 34) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0211640 k( 35) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0211640 k( 36) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0211640 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0105820 k( 38) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0211640 k( 39) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0211640 k( 40) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0211640 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0211640 k( 42) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0423280 k( 43) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0423280 k( 44) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0423280 k( 45) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035273 k( 46) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0070547 k( 47) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0070547 k( 48) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0070547 Dense grid: 19789 G-vectors FFT dimensions: ( 36, 36, 40) Smooth grid: 8999 G-vectors FFT dimensions: ( 27, 27, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 66, 26) NL pseudopotentials 0.03 Mb ( 33, 62) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 549) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 66, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 17.99762, renormalised to 18.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 16.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 3.0 secs total energy = -137.89445844 Ry Harris-Foulkes estimate = -138.11580061 Ry estimated scf accuracy < 0.29656249 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.2 total cpu time spent up to now is 4.4 secs total energy = -137.96958814 Ry Harris-Foulkes estimate = -138.08381346 Ry estimated scf accuracy < 0.21417132 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.1 total cpu time spent up to now is 5.4 secs total energy = -138.01969019 Ry Harris-Foulkes estimate = -138.02015648 Ry estimated scf accuracy < 0.00164253 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-06, avg # of iterations = 4.4 total cpu time spent up to now is 7.1 secs total energy = -138.02019409 Ry Harris-Foulkes estimate = -138.02018116 Ry estimated scf accuracy < 0.00003754 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.8 total cpu time spent up to now is 8.3 secs total energy = -138.02020037 Ry Harris-Foulkes estimate = -138.02020240 Ry estimated scf accuracy < 0.00000421 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 2.1 total cpu time spent up to now is 9.3 secs total energy = -138.02020105 Ry Harris-Foulkes estimate = -138.02020107 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 10.6 secs total energy = -138.02020110 Ry Harris-Foulkes estimate = -138.02020111 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1143 PWs) bands (ev): -45.0220 -45.0220 -19.2731 -19.2731 -11.7035 -11.7035 -11.3201 -11.3201 2.7752 2.7752 13.5474 13.5474 13.5777 13.5777 13.6772 13.6772 13.6835 13.6835 20.4699 20.4699 20.6295 20.6295 21.1612 21.1613 21.2642 21.2656 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 k = 0.0000 0.0000 0.1289 ( 1143 PWs) bands (ev): -45.0206 -45.0206 -19.2815 -19.2815 -11.7499 -11.7499 -11.3150 -11.3150 3.0963 3.0963 11.7807 11.7807 13.7760 13.7760 13.8713 13.8713 15.3539 15.3539 18.8994 18.8994 19.0796 19.0796 20.3855 20.3855 20.7103 20.7103 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 k = 0.0000 0.0000 0.2578 ( 1136 PWs) bands (ev): -45.0176 -45.0176 -19.3007 -19.3007 -11.8507 -11.8507 -11.3032 -11.3032 3.9568 3.9568 9.9373 9.9373 14.3418 14.3418 14.4188 14.4188 17.0233 17.0233 17.6327 17.6327 17.7126 17.7126 18.9548 18.9548 19.2605 19.2605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3867 ( 1142 PWs) bands (ev): -45.0151 -45.0151 -19.3164 -19.3164 -11.9287 -11.9287 -11.2940 -11.2940 4.9685 4.9685 8.4496 8.4496 15.0857 15.0857 15.1073 15.1073 16.8700 16.8700 16.9896 16.9896 17.6623 17.6623 17.9853 17.9853 18.5620 18.5620 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 0.0000 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 ( 1135 PWs) bands (ev): -45.0162 -45.0162 -19.2911 -19.2911 -11.7177 -11.7177 -11.3909 -11.3909 3.0401 3.0401 12.8855 12.8855 13.4603 13.4603 13.6181 13.6181 13.8078 13.8078 19.5690 19.5690 20.2907 20.2907 20.4334 20.4334 20.9018 20.9018 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 k = 0.0000 0.1283 0.1289 ( 1133 PWs) bands (ev): -45.0148 -45.0148 -19.2992 -19.2992 -11.7626 -11.7626 -11.3853 -11.3853 3.3456 3.3456 11.8979 11.8979 13.0354 13.0354 13.7155 13.7155 15.1841 15.1841 18.6076 18.6076 18.8399 18.8399 20.7745 20.7745 21.2009 21.2009 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 k = 0.0000 0.1283 0.2578 ( 1135 PWs) bands (ev): -45.0118 -45.0118 -19.3178 -19.3178 -11.8605 -11.8605 -11.3728 -11.3728 4.1535 4.1535 10.1587 10.1587 13.3958 13.3958 13.9694 13.9694 16.3653 16.3653 17.7601 17.7601 17.9191 17.9191 19.5278 19.5278 20.0273 20.0273 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 k = 0.0000 0.1283 0.3867 ( 1140 PWs) bands (ev): -45.0094 -45.0094 -19.3329 -19.3329 -11.9362 -11.9362 -11.3628 -11.3628 5.0623 5.0623 8.8013 8.8013 13.7550 13.7550 14.1516 14.1516 16.5422 16.5422 17.7393 17.7393 17.9750 17.9750 18.6443 18.6443 18.9993 18.9993 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 0.8784 0.8784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1121 PWs) bands (ev): -45.0015 -45.0015 -19.3378 -19.3378 -11.7840 -11.7840 -11.5305 -11.5305 3.7850 3.7850 11.3420 11.3420 13.0276 13.0276 13.4704 13.4704 14.2507 14.2507 18.5381 18.5381 19.9632 19.9632 20.3155 20.3155 20.4973 20.4973 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 k = 0.0000 0.2566 0.1289 ( 1129 PWs) bands (ev): -45.0002 -45.0002 -19.3452 -19.3452 -11.8192 -11.8192 -11.5304 -11.5304 4.0437 4.0437 11.2434 11.2434 12.3338 12.3338 13.3796 13.3796 14.7860 14.7860 18.1787 18.1787 19.0011 19.0011 21.0204 21.0204 21.5400 21.5400 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 k = 0.0000 0.2566 0.2578 ( 1137 PWs) bands (ev): -44.9972 -44.9972 -19.3620 -19.3620 -11.9011 -11.9011 -11.5243 -11.5243 4.6922 4.6922 10.5425 10.5425 11.8800 11.8800 13.1541 13.1541 15.2152 15.2152 17.8768 17.8768 18.6369 18.6369 21.0949 21.0949 21.6036 21.6036 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 k = 0.0000 0.2566 0.3867 ( 1128 PWs) bands (ev): -44.9948 -44.9948 -19.3752 -19.3752 -11.9671 -11.9671 -11.5161 -11.5161 5.3267 5.3267 9.7365 9.7365 11.8531 11.8531 12.9531 12.9531 15.1169 15.1169 18.5938 18.5938 18.9296 18.9296 19.9475 19.9475 20.6749 20.6749 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 k = 0.0000 0.3849-0.0000 ( 1129 PWs) bands (ev): -44.9848 -44.9848 -19.3925 -19.3925 -11.9305 -11.9305 -11.6036 -11.6036 4.8992 4.8992 9.6272 9.6272 12.6420 12.6420 13.2311 13.2311 14.1125 14.1125 19.1677 19.1677 19.4172 19.4172 19.5782 19.5782 21.1401 21.1401 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 k = 0.0000 0.3849 0.1289 ( 1123 PWs) bands (ev): -44.9835 -44.9835 -19.3987 -19.3987 -11.9465 -11.9465 -11.6174 -11.6174 5.0845 5.0845 9.5198 9.5198 12.5489 12.5489 12.9834 12.9834 14.1489 14.1489 18.4085 18.4085 19.6426 19.6426 20.2466 20.2466 21.7280 21.7280 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 k = 0.0000 0.3849 0.2578 ( 1129 PWs) bands (ev): -44.9805 -44.9805 -19.4132 -19.4132 -11.9930 -11.9930 -11.6363 -11.6363 5.4724 5.4724 9.4938 9.4938 12.1010 12.1010 12.4664 12.4664 14.1445 14.1445 18.1844 18.1844 20.0155 20.0155 21.8615 21.8615 22.5091 22.5091 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 k = 0.0000 0.3849 0.3867 ( 1132 PWs) bands (ev): -44.9782 -44.9782 -19.4250 -19.4250 -12.0379 -12.0379 -11.6415 -11.6415 5.7286 5.7286 9.9486 9.9486 11.2106 11.2106 12.0983 12.0983 14.1021 14.1021 19.1671 19.1671 20.5575 20.5575 20.9471 20.9471 22.5847 22.5847 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 k = 0.0000 0.5132-0.0000 ( 1122 PWs) bands (ev): -44.9738 -44.9738 -19.4286 -19.4286 -12.0465 -12.0465 -11.6226 -11.6226 6.2468 6.2468 7.9774 7.9774 12.4342 12.4342 13.0544 13.0544 13.7391 13.7391 18.5854 18.5854 19.3293 19.3293 21.3682 21.3682 22.1280 22.1280 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 k = 0.0000 0.5132 0.1289 ( 1117 PWs) bands (ev): -44.9725 -44.9725 -19.4342 -19.4342 -12.0545 -12.0545 -11.6415 -11.6415 6.3746 6.3746 7.8719 7.8719 12.6354 12.6354 12.7856 12.7856 13.6870 13.6870 18.0196 18.0196 19.9837 19.9837 21.7806 21.7806 22.2829 22.2829 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 k = 0.0000 0.5132 0.2578 ( 1120 PWs) bands (ev): -44.9696 -44.9696 -19.4473 -19.4473 -12.0807 -12.0807 -11.6740 -11.6740 6.3574 6.3574 8.1636 8.1636 12.0728 12.0728 12.8419 12.8419 13.5140 13.5140 18.0294 18.0294 21.3936 21.3936 22.5247 22.5247 22.7826 22.7826 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 k = 0.0000 0.5132 0.3867 ( 1125 PWs) bands (ev): -44.9673 -44.9673 -19.4580 -19.4580 -12.1096 -12.1096 -11.6903 -11.6903 6.1425 6.1425 8.9421 8.9421 11.6593 11.6593 11.9495 11.9495 13.7816 13.7816 19.4240 19.4240 21.6201 21.6201 22.3273 22.3273 23.4942 23.4943 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 k = 0.1111 0.1925-0.0000 ( 1129 PWs) bands (ev): -45.0060 -45.0060 -19.3236 -19.3236 -11.7544 -11.7544 -11.4996 -11.4996 3.5453 3.5453 11.9039 11.9039 13.1100 13.1100 13.2663 13.2663 14.3410 14.3410 18.8405 18.8405 19.5733 19.5733 19.8866 19.8866 21.6031 21.6031 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 k = 0.1111 0.1925 0.1289 ( 1135 PWs) bands (ev): -45.0046 -45.0046 -19.3313 -19.3313 -11.7944 -11.7944 -11.4960 -11.4960 3.8194 3.8194 11.9589 11.9589 12.0635 12.0635 13.2189 13.2189 15.3461 15.3461 17.3969 17.3969 19.6959 19.6959 20.9169 20.9169 22.0061 22.0061 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 k = 0.1111 0.1925 0.2578 ( 1136 PWs) bands (ev): -45.0016 -45.0016 -19.3485 -19.3485 -11.8836 -11.8836 -11.4853 -11.4853 4.5207 4.5207 10.5401 10.5401 12.2144 12.2144 13.1799 13.1799 16.1318 16.1318 16.7704 16.7704 19.3086 19.3086 20.1212 20.1212 21.4619 21.4619 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 k = 0.1111 0.1925 0.3867 ( 1127 PWs) bands (ev): -44.9992 -44.9992 -19.3622 -19.3622 -11.9537 -11.9537 -11.4752 -11.4752 5.2419 5.2419 9.4590 9.4590 12.4041 12.4041 13.1175 13.1175 15.5184 15.5184 18.1922 18.1922 19.1944 19.1944 19.3510 19.3510 20.0747 20.0747 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 k = 0.1111 0.3208-0.0000 ( 1134 PWs) bands (ev): -44.9903 -44.9903 -19.3744 -19.3744 -11.8577 -11.8577 -11.6090 -11.6090 4.4779 4.4779 10.4894 10.4894 12.4738 12.4738 12.8457 12.8457 15.0044 15.0044 18.1895 18.1895 18.3234 18.3234 20.8934 20.8934 21.8332 21.8332 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 k = 0.1111 0.3208 0.1289 ( 1129 PWs) bands (ev): -44.9889 -44.9889 -19.3809 -19.3809 -11.8805 -11.8805 -11.6175 -11.6175 4.6893 4.6893 10.4502 10.4502 12.0029 12.0029 12.7947 12.7947 15.2714 15.2714 17.0121 17.0121 20.2361 20.2361 20.8248 20.8248 21.6130 21.6130 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 k = 0.1111 0.3208 0.2578 ( 1128 PWs) bands (ev): -44.9860 -44.9860 -19.3960 -19.3960 -11.9422 -11.9422 -11.6242 -11.6242 5.1790 5.1790 10.3567 10.3567 11.3793 11.3793 12.5175 12.5175 14.8439 14.8439 17.6277 17.6277 20.2331 20.2331 21.5128 21.5128 22.5142 22.5142 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 k = 0.1111 0.3208 0.3867 ( 1126 PWs) bands (ev): -44.9836 -44.9836 -19.4082 -19.4082 -11.9974 -11.9974 -11.6215 -11.6215 5.5856 5.5856 10.4189 10.4189 10.9006 10.9006 12.2056 12.2056 14.4029 14.4029 19.0861 19.0861 20.1671 20.1671 20.6759 20.6759 21.7673 21.7673 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 k = 0.1111 0.4491-0.0000 ( 1120 PWs) bands (ev): -44.9764 -44.9764 -19.4193 -19.4193 -11.9899 -11.9899 -11.6532 -11.6532 5.7275 5.7275 8.8881 8.8881 11.9284 11.9284 12.6351 12.6351 15.0534 15.0534 17.1945 17.1945 19.2321 19.2321 21.4463 21.4463 22.5126 22.5126 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 k = 0.1111 0.4491 0.1289 ( 1123 PWs) bands (ev): -44.9751 -44.9751 -19.4252 -19.4252 -11.9990 -11.9990 -11.6718 -11.6718 5.8558 5.8558 8.8035 8.8035 11.7689 11.7689 12.7875 12.7875 14.5210 14.5210 17.6400 17.6400 20.0569 20.0569 20.8361 20.8361 22.7020 22.7020 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 k = 0.1111 0.4491 0.2578 ( 1120 PWs) bands (ev): -44.9722 -44.9722 -19.4385 -19.4385 -12.0298 -12.0298 -11.7009 -11.7009 6.0348 6.0348 8.8750 8.8750 11.5188 11.5188 12.6699 12.6699 13.9080 13.9080 18.5131 18.5131 20.7415 20.7415 21.9660 21.9660 22.8852 22.8852 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 k = 0.1111 0.4491 0.3867 ( 1128 PWs) bands (ev): -44.9698 -44.9698 -19.4496 -19.4496 -12.0642 -12.0642 -11.7127 -11.7127 6.0516 6.0516 9.2669 9.2669 11.4373 11.4373 11.9932 11.9932 13.7756 13.7756 19.8085 19.8085 21.3507 21.3507 21.7576 21.7576 23.3194 23.3195 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 k = 0.1111 0.5774-0.0000 ( 1122 PWs) bands (ev): -44.9709 -44.9709 -19.4374 -19.4374 -12.0467 -12.0467 -11.6640 -11.6640 6.9575 6.9575 7.5295 7.5295 11.7299 11.7299 12.5779 12.5779 14.9375 14.9375 16.7980 16.7980 20.6208 20.6208 21.3117 21.3117 21.9044 21.9044 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 k = 0.1111 0.5774 0.1289 ( 1118 PWs) bands (ev): -44.9696 -44.9696 -19.4429 -19.4429 -12.0521 -12.0521 -11.6846 -11.6846 7.1737 7.1737 7.3191 7.3191 11.6541 11.6541 12.8570 12.8570 14.1762 14.1762 17.6812 17.6812 20.7477 20.7477 20.9500 20.9500 22.7012 22.7012 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 k = 0.1111 0.5774 0.2578 ( 1119 PWs) bands (ev): -44.9667 -44.9667 -19.4556 -19.4556 -12.0732 -12.0732 -11.7202 -11.7202 6.7131 6.7131 7.9559 7.9559 11.4425 11.4425 13.1102 13.1102 13.4344 13.4344 18.6617 18.6617 21.4682 21.4682 21.7930 21.7930 23.2368 23.2368 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 k = 0.1111 0.5774 0.3867 ( 1122 PWs) bands (ev): -44.9644 -44.9644 -19.4660 -19.4660 -12.0993 -12.0993 -11.7376 -11.7376 6.3533 6.3533 8.6365 8.6365 11.3350 11.3350 12.3114 12.3114 13.7220 13.7220 19.9654 19.9654 21.9215 21.9215 22.6915 22.6915 23.4684 23.4684 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 k = 0.2222 0.3849-0.0000 ( 1121 PWs) bands (ev): -44.9774 -44.9774 -19.4153 -19.4153 -11.9420 -11.9420 -11.6936 -11.6936 5.5545 5.5545 9.6510 9.6510 11.0112 11.0112 12.8249 12.8249 16.2493 16.2493 16.5383 16.5383 17.6585 17.6585 22.6731 22.6731 23.4803 23.4803 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 0.9057 0.9057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1289 ( 1121 PWs) bands (ev): -44.9761 -44.9761 -19.4212 -19.4212 -11.9508 -11.9508 -11.7127 -11.7127 5.6852 5.6852 9.6252 9.6252 10.8093 10.8093 12.8420 12.8420 15.2728 15.2728 16.9176 16.9176 19.3938 19.3938 22.2225 22.2225 23.0391 23.0391 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 k = 0.2222 0.3849 0.2578 ( 1119 PWs) bands (ev): -44.9732 -44.9732 -19.4347 -19.4347 -11.9850 -11.9850 -11.7387 -11.7387 5.9193 5.9193 9.5463 9.5463 10.7333 10.7333 12.6442 12.6442 14.2381 14.2381 18.3590 18.3590 21.5850 21.5850 21.8019 21.8019 22.4202 22.4202 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 k = 0.2222 0.3849 0.3867 ( 1122 PWs) bands (ev): -44.9708 -44.9708 -19.4457 -19.4457 -12.0250 -12.0250 -11.7451 -11.7451 6.0329 6.0329 9.4668 9.4668 11.1740 11.1740 12.0922 12.0922 13.7627 13.7627 19.9753 19.9753 21.5483 21.5483 21.6431 21.6431 23.1190 23.1190 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 k = 0.2222 0.5132-0.0000 ( 1133 PWs) bands (ev): -44.9690 -44.9690 -19.4423 -19.4423 -12.0004 -12.0004 -11.7443 -11.7443 6.9112 6.9112 8.4358 8.4358 10.1866 10.1866 13.0280 13.0280 15.3184 15.3184 16.6531 16.6531 18.6630 18.6630 21.4808 21.4808 23.8666 23.8666 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1289 ( 1128 PWs) bands (ev): -44.9677 -44.9677 -19.4477 -19.4477 -12.0002 -12.0002 -11.7699 -11.7699 6.9361 6.9361 8.3765 8.3765 10.2073 10.2073 13.1150 13.1150 14.4385 14.4385 17.8733 17.8733 19.3771 19.3771 21.5402 21.5402 23.2525 23.2525 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 k = 0.2222 0.5132 0.2578 ( 1121 PWs) bands (ev): -44.9648 -44.9648 -19.4601 -19.4601 -12.0126 -12.0126 -11.8124 -11.8124 6.8089 6.8089 8.3662 8.3662 10.4659 10.4659 13.1380 13.1380 13.7017 13.7017 19.5234 19.5234 21.1634 21.1634 21.6736 21.6736 22.9587 22.9587 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 k = 0.2222 0.5132 0.3867 ( 1119 PWs) bands (ev): -44.9625 -44.9625 -19.4702 -19.4702 -12.0385 -12.0385 -11.8287 -11.8287 6.6049 6.6049 8.3637 8.3637 10.9849 10.9849 12.8376 12.8376 13.5498 13.5498 20.7461 20.7461 22.0517 22.0517 22.5433 22.5433 23.3189 23.3189 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 k = 0.3333 0.5774-0.0000 ( 1128 PWs) bands (ev): -44.9661 -44.9661 -19.4509 -19.4509 -11.9862 -11.9862 -11.7996 -11.7996 8.0340 8.0340 8.3821 8.3821 8.7669 8.7669 13.8829 13.8829 13.9582 13.9582 18.1237 18.1237 18.2962 18.2962 19.9514 19.9514 25.8047 25.8048 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 k = 0.3333 0.5774 0.1289 ( 1116 PWs) bands (ev): -44.9648 -44.9648 -19.4561 -19.4561 -11.9756 -11.9756 -11.8344 -11.8344 7.8947 7.8947 8.1733 8.1733 9.1276 9.1276 13.6521 13.6521 13.8205 13.8205 18.9297 18.9297 19.1100 19.1100 20.1846 20.1846 25.1774 25.1776 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 k = 0.3333 0.5774 0.2578 ( 1113 PWs) bands (ev): -44.9619 -44.9619 -19.4682 -19.4682 -11.9522 -11.9522 -11.9109 -11.9109 7.6063 7.6063 7.7391 7.7391 10.0044 10.0044 13.3376 13.3376 13.6529 13.6529 20.7118 20.7118 20.8165 20.8165 21.0746 21.0746 23.0989 23.0989 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 k = 0.3333 0.5774 0.3867 ( 1116 PWs) bands (ev): -44.9596 -44.9596 -19.4782 -19.4782 -11.9706 -11.9706 -11.9334 -11.9334 7.3871 7.3871 7.4204 7.4204 10.8187 10.8187 13.2114 13.2114 13.5900 13.5900 21.1124 21.1124 21.8322 21.8322 22.8984 22.8984 23.0569 23.0569 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 the Fermi energy is 16.5691 ev ! total energy = -138.02020110 Ry Harris-Foulkes estimate = -138.02020110 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -5.51118479 Ry hartree contribution = 12.91457767 Ry xc contribution = -47.72372467 Ry ewald contribution = -97.69984640 Ry smearing contrib. (-TS) = -0.00002291 Ry convergence has been achieved in 8 iterations Writing output data file HfB2.save init_run : 0.48s CPU 0.54s WALL ( 1 calls) electrons : 9.32s CPU 9.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.37s CPU 0.41s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.84s CPU 8.18s WALL ( 8 calls) sum_band : 1.30s CPU 1.34s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.15s CPU 0.16s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 816 calls) cegterg : 7.60s CPU 7.89s WALL ( 384 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.43s WALL ( 384 calls) addusdens : 0.06s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 4.14s CPU 4.27s WALL ( 1485 calls) s_psi : 0.16s CPU 0.17s WALL ( 1485 calls) g_psi : 0.00s CPU 0.01s WALL ( 1053 calls) cdiaghg : 3.14s CPU 3.23s WALL ( 1437 calls) cegterg:over : 0.18s CPU 0.20s WALL ( 1053 calls) cegterg:upda : 0.09s CPU 0.13s WALL ( 1053 calls) cegterg:last : 0.09s CPU 0.06s WALL ( 384 calls) cdiaghg:chol : 0.16s CPU 0.17s WALL ( 1437 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1437 calls) cdiaghg:para : 0.23s CPU 0.23s WALL ( 2874 calls) Called by h_psi: h_psi:vloc : 3.72s CPU 3.83s WALL ( 1485 calls) h_psi:vnl : 0.42s CPU 0.43s WALL ( 1485 calls) add_vuspsi : 0.19s CPU 0.22s WALL ( 1485 calls) General routines calbec : 0.29s CPU 0.26s WALL ( 1869 calls) fft : 0.04s CPU 0.03s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 4.12s CPU 4.24s WALL ( 128644 calls) interpolate : 0.01s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 2.25s CPU 2.41s WALL ( 128975 calls) PWSCF : 11.74s CPU 13.17s WALL This run was terminated on: 13:40:48 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=