Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:21:25 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 31 9 3203 715 115 Max 86 32 10 3206 734 118 Sum 3079 1147 337 115347 26165 4171 bravais-lattice index = 14 lattice parameter (alat) = 7.1583 a.u. unit-cell volume = 265.6637 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.158282 celldm(2)= 1.000000 celldm(3)= 0.836325 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 0.836325 ) 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 1.195707 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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) Be 4.00 9.01220 Be( 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= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1494634), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2989268), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4483902), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5978535), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1494634), wk = 0.0234375 k( 8) = ( 0.0000000 0.1443376 0.2989268), wk = 0.0234375 k( 9) = ( 0.0000000 0.1443376 0.4483902), wk = 0.0234375 k( 10) = ( 0.0000000 0.1443376 -0.5978535), wk = 0.0117188 k( 11) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0117188 k( 12) = ( 0.0000000 0.2886751 0.1494634), wk = 0.0234375 k( 13) = ( 0.0000000 0.2886751 0.2989268), wk = 0.0234375 k( 14) = ( 0.0000000 0.2886751 0.4483902), wk = 0.0234375 k( 15) = ( 0.0000000 0.2886751 -0.5978535), wk = 0.0117188 k( 16) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 17) = ( 0.0000000 0.4330127 0.1494634), wk = 0.0234375 k( 18) = ( 0.0000000 0.4330127 0.2989268), wk = 0.0234375 k( 19) = ( 0.0000000 0.4330127 0.4483902), wk = 0.0234375 k( 20) = ( 0.0000000 0.4330127 -0.5978535), wk = 0.0117188 k( 21) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0058594 k( 22) = ( 0.0000000 -0.5773503 0.1494634), wk = 0.0117188 k( 23) = ( 0.0000000 -0.5773503 0.2989268), wk = 0.0117188 k( 24) = ( 0.0000000 -0.5773503 0.4483902), wk = 0.0117188 k( 25) = ( 0.0000000 -0.5773503 -0.5978535), wk = 0.0058594 k( 26) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 27) = ( 0.1250000 0.2165064 0.1494634), wk = 0.0234375 k( 28) = ( 0.1250000 0.2165064 0.2989268), wk = 0.0234375 k( 29) = ( 0.1250000 0.2165064 0.4483902), wk = 0.0234375 k( 30) = ( 0.1250000 0.2165064 -0.5978535), wk = 0.0117188 k( 31) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0234375 k( 32) = ( 0.1250000 0.3608439 0.1494634), wk = 0.0468750 k( 33) = ( 0.1250000 0.3608439 0.2989268), wk = 0.0468750 k( 34) = ( 0.1250000 0.3608439 0.4483902), wk = 0.0468750 k( 35) = ( 0.1250000 0.3608439 -0.5978535), wk = 0.0234375 k( 36) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0234375 k( 37) = ( 0.1250000 0.5051815 0.1494634), wk = 0.0468750 k( 38) = ( 0.1250000 0.5051815 0.2989268), wk = 0.0468750 k( 39) = ( 0.1250000 0.5051815 0.4483902), wk = 0.0468750 k( 40) = ( 0.1250000 0.5051815 -0.5978535), wk = 0.0234375 k( 41) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0117188 k( 42) = ( 0.2500000 0.4330127 0.1494634), wk = 0.0234375 k( 43) = ( 0.2500000 0.4330127 0.2989268), wk = 0.0234375 k( 44) = ( 0.2500000 0.4330127 0.4483902), wk = 0.0234375 k( 45) = ( 0.2500000 0.4330127 -0.5978535), wk = 0.0117188 k( 46) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0117188 k( 47) = ( 0.2500000 0.5773503 0.1494634), wk = 0.0234375 k( 48) = ( 0.2500000 0.5773503 0.2989268), wk = 0.0234375 k( 49) = ( 0.2500000 0.5773503 0.4483902), wk = 0.0234375 k( 50) = ( 0.2500000 0.5773503 -0.5978535), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0234375 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0117188 k( 12) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0234375 k( 13) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 14) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0234375 k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0117188 k( 17) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0234375 k( 18) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 19) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 20) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 22) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 23) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 24) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 25) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 26) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0117188 k( 27) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0234375 k( 28) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0234375 k( 29) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0234375 k( 30) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0117188 k( 31) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 32) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0468750 k( 33) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 34) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0468750 k( 35) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 37) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0468750 k( 38) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 39) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 40) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 41) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0117188 k( 42) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0234375 k( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0234375 k( 44) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0234375 k( 45) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0117188 k( 46) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0117188 k( 47) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0234375 k( 48) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0234375 k( 49) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0234375 k( 50) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0117188 Dense grid: 115347 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 26165 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 200, 28) NL pseudopotentials 0.09 Mb ( 100, 62) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3205) G-vector shells 0.01 Mb ( 1396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 200, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 19.99788, renormalised to 20.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 1.4 total cpu time spent up to now is 6.3 secs total energy = -184.01855931 Ry Harris-Foulkes estimate = -184.16418003 Ry estimated scf accuracy < 0.20099415 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.6 secs total energy = -184.06839038 Ry Harris-Foulkes estimate = -184.12139953 Ry estimated scf accuracy < 0.09406057 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 2.5 total cpu time spent up to now is 10.6 secs total energy = -184.09152318 Ry Harris-Foulkes estimate = -184.09203479 Ry estimated scf accuracy < 0.00122707 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-06, avg # of iterations = 3.9 total cpu time spent up to now is 13.2 secs total energy = -184.09198181 Ry Harris-Foulkes estimate = -184.09199733 Ry estimated scf accuracy < 0.00004977 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.6 total cpu time spent up to now is 15.2 secs total energy = -184.09199466 Ry Harris-Foulkes estimate = -184.09199557 Ry estimated scf accuracy < 0.00000220 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.7 total cpu time spent up to now is 17.2 secs total energy = -184.09199532 Ry Harris-Foulkes estimate = -184.09199533 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.7 total cpu time spent up to now is 19.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -87.8307 -87.8307 -87.8151 -87.8151 -50.4303 -50.4303 -24.6980 -24.6980 -17.0309 -17.0309 -16.8205 -16.8205 2.6618 2.6618 9.5708 9.5708 9.7234 9.7234 10.2688 10.2688 14.3859 14.3859 15.1713 15.1713 15.4182 15.4183 15.9700 15.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1495 ( 3269 PWs) bands (ev): -87.8307 -87.8307 -87.8151 -87.8151 -50.4272 -50.4272 -24.7077 -24.7077 -17.0220 -17.0220 -16.8739 -16.8739 2.9344 2.9344 9.7756 9.7756 9.9321 9.9321 10.1602 10.1602 13.5786 13.5786 13.9055 13.9055 14.2778 14.2778 16.5348 16.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2989 ( 3281 PWs) bands (ev): -87.8306 -87.8306 -87.8150 -87.8150 -50.4200 -50.4200 -24.7314 -24.7314 -17.0004 -17.0004 -16.9991 -16.9991 3.6962 3.6962 9.3596 9.3596 10.3820 10.3820 10.5533 10.5533 12.2158 12.2158 12.4329 12.4329 14.7479 14.7479 16.4626 16.4627 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4484 ( 3245 PWs) bands (ev): -87.8306 -87.8306 -87.8150 -87.8150 -50.4127 -50.4127 -24.7557 -24.7557 -17.1190 -17.1190 -16.9787 -16.9787 4.8195 4.8195 7.9145 7.9145 11.2978 11.2978 11.3409 11.3409 11.5643 11.5643 11.5653 11.5653 14.6361 14.6361 14.7850 14.7851 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 0.0000 0.0000 k = 0.0000 0.0000-0.5979 ( 3246 PWs) bands (ev): -87.8306 -87.8306 -87.8150 -87.8150 -50.4096 -50.4096 -24.7659 -24.7659 -17.1673 -17.1673 -16.9696 -16.9696 5.8865 5.8865 6.6945 6.6945 11.0421 11.0421 11.1607 11.1607 12.3368 12.3368 12.6557 12.6557 13.3735 13.3735 13.3745 13.3745 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3294 PWs) bands (ev): -87.8302 -87.8302 -87.8156 -87.8156 -50.4298 -50.4298 -24.7013 -24.7013 -17.0452 -17.0452 -16.8234 -16.8234 2.8978 2.8978 9.2357 9.2357 9.8018 9.8018 10.2715 10.2715 13.6190 13.6190 15.2043 15.2043 15.3720 15.3720 15.8783 15.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1495 ( 3285 PWs) bands (ev): -87.8301 -87.8301 -87.8156 -87.8156 -50.4268 -50.4268 -24.7109 -24.7109 -17.0361 -17.0361 -16.8766 -16.8766 3.1679 3.1679 9.4035 9.4035 9.9687 9.9687 10.2262 10.2262 12.7448 12.7448 13.6965 13.6965 15.1793 15.1793 17.0046 17.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2989 ( 3277 PWs) bands (ev): -87.8301 -87.8301 -87.8156 -87.8156 -50.4195 -50.4195 -24.7345 -24.7345 -17.0157 -17.0157 -16.9997 -16.9997 3.9208 3.9208 9.4328 9.4328 9.8845 9.8845 10.3914 10.3914 11.9605 11.9605 12.4715 12.4715 15.1290 15.1290 16.3744 16.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4484 ( 3260 PWs) bands (ev): -87.8301 -87.8301 -87.8156 -87.8156 -50.4122 -50.4122 -24.7586 -24.7586 -17.1211 -17.1211 -16.9916 -16.9916 5.0315 5.0315 7.9773 7.9773 10.3936 10.3936 10.6145 10.6145 11.6604 11.6604 12.2660 12.2660 14.8437 14.8437 15.3416 15.3416 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 0.8495 0.8495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5979 ( 3260 PWs) bands (ev): -87.8301 -87.8301 -87.8155 -87.8155 -50.4092 -50.4092 -24.7687 -24.7687 -17.1691 -17.1691 -16.9825 -16.9825 6.1815 6.1815 6.6737 6.6737 10.4763 10.4763 10.5806 10.5806 11.8140 11.8140 12.7685 12.7685 14.0892 14.0892 14.3214 14.3214 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 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3270 PWs) bands (ev): -87.8287 -87.8287 -87.8171 -87.8171 -50.4286 -50.4286 -24.7093 -24.7093 -17.0801 -17.0801 -16.8295 -16.8295 3.5653 3.5653 8.3440 8.3440 10.1540 10.1540 10.1941 10.1941 12.8418 12.8419 14.5407 14.5407 14.9854 14.9854 15.1717 15.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1495 ( 3274 PWs) bands (ev): -87.8287 -87.8287 -87.8170 -87.8170 -50.4256 -50.4256 -24.7187 -24.7187 -17.0710 -17.0710 -16.8820 -16.8820 3.8273 3.8273 8.4517 8.4517 10.1799 10.1799 10.3136 10.3136 11.9133 11.9133 13.6532 13.6532 15.1991 15.1991 16.6201 16.6201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2989 ( 3267 PWs) bands (ev): -87.8287 -87.8287 -87.8170 -87.8170 -50.4183 -50.4183 -24.7419 -24.7419 -17.0522 -17.0522 -17.0012 -17.0012 4.5454 4.5454 8.6720 8.6720 9.8553 9.8553 10.1151 10.1151 11.2971 11.2971 12.9751 12.9751 15.2717 15.2717 17.3906 17.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4484 ( 3268 PWs) bands (ev): -87.8286 -87.8286 -87.8170 -87.8170 -50.4110 -50.4110 -24.7656 -24.7656 -17.1279 -17.1279 -17.0208 -17.0208 5.5722 5.5722 8.1007 8.1007 9.5359 9.5359 9.8355 9.8355 11.0793 11.0793 13.1542 13.1542 15.4785 15.4785 16.7210 16.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5979 ( 3256 PWs) bands (ev): -87.8286 -87.8286 -87.8170 -87.8170 -50.4080 -50.4080 -24.7756 -24.7756 -17.1747 -17.1747 -17.0120 -17.0120 6.5906 6.5906 7.0341 7.0341 9.6650 9.6650 9.7617 9.7617 10.8319 10.8319 13.4792 13.4792 15.3807 15.3807 16.1137 16.1137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3274 PWs) bands (ev): -87.8267 -87.8267 -87.8190 -87.8190 -50.4274 -50.4274 -24.7174 -24.7174 -17.1154 -17.1154 -16.8348 -16.8348 4.5296 4.5296 7.2959 7.2959 9.9177 9.9177 10.5664 10.5664 12.3744 12.3744 14.3122 14.3122 14.5562 14.5562 14.9718 14.9718 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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1495 ( 3275 PWs) bands (ev): -87.8267 -87.8267 -87.8190 -87.8190 -50.4244 -50.4244 -24.7266 -24.7266 -17.1062 -17.1062 -16.8864 -16.8864 4.7848 4.7848 7.3598 7.3598 10.1343 10.1343 10.3538 10.3538 11.6902 11.6902 13.9764 13.9764 14.8010 14.8010 15.8610 15.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2989 ( 3278 PWs) bands (ev): -87.8267 -87.8267 -87.8190 -87.8190 -50.4172 -50.4172 -24.7493 -24.7493 -17.0883 -17.0883 -17.0027 -17.0027 5.4395 5.4395 7.5475 7.5475 9.8188 9.8188 10.3084 10.3084 10.8068 10.8068 13.9277 13.9277 15.2480 15.2480 16.1595 16.1595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.4484 ( 3270 PWs) bands (ev): -87.8267 -87.8267 -87.8190 -87.8190 -50.4099 -50.4099 -24.7726 -24.7726 -17.1384 -17.1384 -17.0458 -17.0458 6.1848 6.1848 7.8553 7.8553 9.3172 9.3172 9.5722 9.5722 10.5174 10.5174 14.2751 14.2751 15.8833 15.8833 16.2953 16.2953 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.5979 ( 3256 PWs) bands (ev): -87.8266 -87.8266 -87.8190 -87.8190 -50.4068 -50.4068 -24.7824 -24.7824 -17.1822 -17.1822 -17.0391 -17.0391 6.5338 6.5338 8.1130 8.1130 9.1258 9.1258 9.1979 9.1979 10.1732 10.1732 14.5100 14.5100 16.4586 16.4586 16.6426 16.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3264 PWs) bands (ev): -87.8255 -87.8255 -87.8203 -87.8203 -50.4270 -50.4270 -24.7207 -24.7207 -17.1301 -17.1301 -16.8368 -16.8368 5.2685 5.2685 6.5485 6.5485 9.7545 9.7545 10.7487 10.7487 12.2204 12.2204 14.2685 14.2685 14.5127 14.5127 14.9224 14.9224 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1495 ( 3288 PWs) bands (ev): -87.8255 -87.8255 -87.8203 -87.8203 -50.4240 -50.4240 -24.7299 -24.7299 -17.1209 -17.1209 -16.8880 -16.8880 5.5697 5.5697 6.5501 6.5501 9.9799 9.9799 10.3993 10.3993 11.7470 11.7470 14.3799 14.3799 14.6641 14.6641 15.2912 15.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2989 ( 3266 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4167 -50.4167 -24.7524 -24.7524 -17.1032 -17.1032 -17.0032 -17.0032 6.3623 6.3623 6.5715 6.5715 9.7092 9.7092 10.3483 10.3483 10.8842 10.8842 14.6729 14.6729 15.0590 15.0590 15.6331 15.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4484 ( 3286 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4094 -50.4094 -24.7756 -24.7756 -17.1443 -17.1443 -17.0545 -17.0545 6.5156 6.5156 7.5504 7.5504 9.1482 9.1482 9.9170 9.9170 10.3038 10.3038 14.9742 14.9742 15.3879 15.3879 16.0054 16.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5979 ( 3280 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4064 -50.4064 -24.7853 -24.7853 -17.1862 -17.1862 -17.0494 -17.0494 6.5066 6.5066 8.7190 8.7190 8.9491 8.9491 8.9592 8.9592 9.9932 9.9932 15.1111 15.1111 15.5564 15.5564 17.2979 17.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3279 PWs) bands (ev): -87.8292 -87.8292 -87.8166 -87.8166 -50.4290 -50.4290 -24.7070 -24.7070 -17.0697 -17.0697 -16.8280 -16.8280 3.3516 3.3516 8.6851 8.6851 9.7130 9.7130 10.4872 10.4872 13.0473 13.0473 14.7814 14.7814 15.0093 15.0093 15.1948 15.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1495 ( 3280 PWs) bands (ev): -87.8291 -87.8291 -87.8166 -87.8166 -50.4259 -50.4259 -24.7165 -24.7165 -17.0605 -17.0605 -16.8807 -16.8807 3.6161 3.6161 8.8149 8.8149 9.8330 9.8330 10.4343 10.4343 12.3647 12.3647 13.2979 13.2979 15.4144 15.4144 16.7988 16.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2989 ( 3271 PWs) bands (ev): -87.8291 -87.8291 -87.8166 -87.8166 -50.4187 -50.4187 -24.7397 -24.7397 -17.0408 -17.0408 -17.0016 -17.0016 4.3463 4.3463 9.1553 9.1553 9.5161 9.5161 10.1151 10.1151 11.9198 11.9198 12.3784 12.3784 15.5527 15.5527 16.6856 16.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.4484 ( 3263 PWs) bands (ev): -87.8291 -87.8291 -87.8166 -87.8166 -50.4114 -50.4114 -24.7635 -24.7635 -17.1253 -17.1253 -17.0129 -17.0129 5.4088 5.4088 8.1103 8.1103 9.5207 9.5207 10.2066 10.2066 11.2208 11.2208 12.8885 12.8885 15.4738 15.4738 16.0653 16.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.5979 ( 3258 PWs) bands (ev): -87.8291 -87.8291 -87.8165 -87.8165 -50.4083 -50.4083 -24.7736 -24.7736 -17.1727 -17.1727 -17.0038 -17.0038 6.5954 6.5954 6.7922 6.7922 9.6488 9.6488 10.1857 10.1857 11.0700 11.0700 13.2597 13.2597 14.9396 14.9396 15.6751 15.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3270 PWs) bands (ev): -87.8274 -87.8274 -87.8184 -87.8184 -50.4278 -50.4278 -24.7150 -24.7150 -17.1044 -17.1044 -16.8341 -16.8341 4.1871 4.1871 7.8528 7.8528 9.2853 9.2853 11.0137 11.0137 12.5878 12.5878 14.3051 14.3051 14.5966 14.5966 14.7432 14.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1495 ( 3275 PWs) bands (ev): -87.8274 -87.8274 -87.8184 -87.8184 -50.4248 -50.4248 -24.7243 -24.7243 -17.0950 -17.0950 -16.8861 -16.8861 4.4401 4.4401 7.9403 7.9403 9.3895 9.3895 10.8001 10.8001 12.1376 12.1376 13.2505 13.2505 14.9131 14.9131 16.2339 16.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2989 ( 3274 PWs) bands (ev): -87.8273 -87.8273 -87.8183 -87.8183 -50.4175 -50.4175 -24.7471 -24.7471 -17.0753 -17.0753 -17.0049 -17.0049 5.1107 5.1107 8.1576 8.1576 9.3654 9.3654 10.1814 10.1814 11.2864 11.2864 13.2544 13.2544 15.4188 15.4188 16.9961 16.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.4484 ( 3261 PWs) bands (ev): -87.8273 -87.8273 -87.8183 -87.8183 -50.4102 -50.4102 -24.7706 -24.7706 -17.1329 -17.1329 -17.0411 -17.0411 5.9872 5.9872 8.2037 8.2037 8.8405 8.8405 9.8827 9.8827 10.6172 10.6172 13.8939 13.8939 16.0669 16.0669 16.5918 16.5918 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 0.8228 0.8228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5979 ( 3258 PWs) bands (ev): -87.8273 -87.8273 -87.8183 -87.8183 -50.4072 -50.4072 -24.7804 -24.7804 -17.1786 -17.1786 -17.0328 -17.0328 6.5898 6.5898 7.7716 7.7716 8.7941 8.7941 9.8181 9.8181 10.3310 10.3310 14.2004 14.2004 16.1012 16.1012 16.9813 16.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3271 PWs) bands (ev): -87.8255 -87.8255 -87.8203 -87.8203 -50.4270 -50.4270 -24.7207 -24.7207 -17.1288 -17.1288 -16.8382 -16.8382 5.2022 5.2022 6.8689 6.8689 8.9314 8.9314 11.4465 11.4465 12.3675 12.3675 14.1357 14.1357 14.3458 14.3458 14.5371 14.5371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1495 ( 3271 PWs) bands (ev): -87.8255 -87.8255 -87.8203 -87.8203 -50.4240 -50.4240 -24.7298 -24.7298 -17.1193 -17.1193 -16.8897 -16.8897 5.4622 5.4622 6.9164 6.9164 9.0550 9.0550 11.1162 11.1162 11.8237 11.8237 13.8783 13.8783 14.5422 14.5422 15.4501 15.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2989 ( 3268 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4167 -50.4167 -24.7524 -24.7524 -17.0993 -17.0993 -17.0072 -17.0072 6.0666 6.0666 7.1124 7.1124 9.1977 9.1977 10.4967 10.4967 10.8760 10.8760 14.3580 14.3580 14.8930 14.8930 16.2858 16.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.4484 ( 3268 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4094 -50.4094 -24.7755 -24.7755 -17.1401 -17.1401 -17.0588 -17.0588 6.4985 6.4985 7.6869 7.6869 9.0121 9.0121 9.8837 9.8837 10.2894 10.2894 14.9879 14.9879 15.2894 15.2894 16.3762 16.3762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.5979 ( 3256 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4064 -50.4064 -24.7853 -24.7853 -17.1836 -17.1836 -17.0522 -17.0522 6.5943 6.5943 8.2777 8.2777 8.7628 8.7628 9.5578 9.5578 10.0057 10.0057 15.1684 15.1684 15.4162 15.4162 17.1678 17.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3282 PWs) bands (ev): -87.8255 -87.8255 -87.8203 -87.8203 -50.4270 -50.4270 -24.7207 -24.7207 -17.1276 -17.1276 -16.8397 -16.8397 5.1487 5.1487 7.4165 7.4165 8.1248 8.1248 11.9174 11.9174 12.5769 12.5769 13.8729 13.8729 14.0167 14.0167 14.4477 14.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1495 ( 3265 PWs) bands (ev): -87.8255 -87.8255 -87.8203 -87.8203 -50.4239 -50.4239 -24.7298 -24.7298 -17.1177 -17.1177 -16.8915 -16.8915 5.3846 5.3846 7.4883 7.4883 8.2570 8.2570 11.3227 11.3227 12.3142 12.3142 13.0833 13.0833 14.5471 14.5471 15.6576 15.6576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2989 ( 3271 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4167 -50.4167 -24.7524 -24.7524 -17.0952 -17.0952 -17.0116 -17.0116 5.9419 5.9419 7.6677 7.6677 8.5833 8.5833 10.4620 10.4620 11.0167 11.0167 13.9771 13.9771 14.8902 14.8902 17.1372 17.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.4484 ( 3264 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4094 -50.4094 -24.7755 -24.7755 -17.1354 -17.1354 -17.0637 -17.0637 6.4838 6.4838 7.8594 7.8594 8.8153 8.8153 9.9379 9.9379 10.2104 10.2104 14.9485 14.9485 15.2213 15.2213 17.3610 17.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5979 ( 3262 PWs) bands (ev): -87.8254 -87.8254 -87.8202 -87.8202 -50.4064 -50.4064 -24.7853 -24.7853 -17.1808 -17.1808 -17.0551 -17.0551 6.7061 6.7061 7.9481 7.9481 8.7994 8.7994 9.7660 9.7660 10.0515 10.0515 15.1615 15.1615 15.3558 15.3558 17.0464 17.0464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3280 PWs) bands (ev): -87.8240 -87.8240 -87.8218 -87.8218 -50.4266 -50.4266 -24.7230 -24.7230 -17.1370 -17.1370 -16.8422 -16.8422 6.0728 6.0728 6.7364 6.7364 7.6389 7.6389 12.4034 12.4034 12.7142 12.7142 13.5099 13.5099 13.9092 13.9092 14.1253 14.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1495 ( 3273 PWs) bands (ev): -87.8239 -87.8239 -87.8218 -87.8218 -50.4236 -50.4236 -24.7321 -24.7321 -17.1268 -17.1268 -16.8940 -16.8940 6.3435 6.3435 6.7787 6.7787 7.7775 7.7775 11.8029 11.8029 11.8830 11.8830 13.2630 13.2630 14.6637 14.6637 15.1494 15.1494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2989 ( 3258 PWs) bands (ev): -87.8239 -87.8239 -87.8218 -87.8218 -50.4163 -50.4163 -24.7545 -24.7545 -17.1029 -17.1029 -17.0148 -17.0148 6.7518 6.7518 7.0242 7.0242 8.2884 8.2884 10.6948 10.6948 10.7791 10.7791 13.9092 13.9092 15.4728 15.4728 16.3234 16.3234 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 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.4484 ( 3263 PWs) bands (ev): -87.8239 -87.8239 -87.8217 -87.8217 -50.4091 -50.4091 -24.7776 -24.7776 -17.1351 -17.1351 -17.0743 -17.0743 6.8464 6.8464 7.3905 7.3905 9.1135 9.1135 9.9064 9.9064 10.1133 10.1133 14.3608 14.3608 16.0454 16.0454 17.1650 17.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.5979 ( 3278 PWs) bands (ev): -87.8239 -87.8239 -87.8217 -87.8217 -50.4060 -50.4060 -24.7873 -24.7873 -17.1811 -17.1811 -17.0650 -17.0650 6.8689 6.8689 7.5199 7.5199 9.3478 9.3478 9.6878 9.6878 10.0977 10.0977 14.1560 14.1560 16.2652 16.2652 17.6301 17.6301 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 the Fermi energy is 10.6380 ev ! total energy = -184.09199535 Ry Harris-Foulkes estimate = -184.09199535 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.66971125 Ry hartree contribution = 26.66187439 Ry xc contribution = -53.04000167 Ry ewald contribution = -101.04408667 Ry smearing contrib. (-TS) = -0.00007015 Ry convergence has been achieved in 7 iterations Writing output data file HfBe2.save init_run : 1.28s CPU 1.36s WALL ( 1 calls) electrons : 16.61s CPU 17.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.73s CPU 0.75s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 13.46s CPU 13.86s WALL ( 8 calls) sum_band : 2.70s CPU 2.77s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.05s WALL ( 8 calls) newd : 0.37s CPU 0.41s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 850 calls) cegterg : 12.92s CPU 13.17s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.45s WALL ( 400 calls) addusdens : 0.38s CPU 0.39s WALL ( 8 calls) Called by *egterg: h_psi : 8.70s CPU 8.93s WALL ( 1567 calls) s_psi : 0.20s CPU 0.25s WALL ( 1567 calls) g_psi : 0.01s CPU 0.02s WALL ( 1117 calls) cdiaghg : 3.74s CPU 3.67s WALL ( 1467 calls) cegterg:over : 0.26s CPU 0.32s WALL ( 1117 calls) cegterg:upda : 0.28s CPU 0.25s WALL ( 1117 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 400 calls) cdiaghg:chol : 0.18s CPU 0.21s WALL ( 1467 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 1467 calls) cdiaghg:para : 0.27s CPU 0.26s WALL ( 2934 calls) Called by h_psi: h_psi:vloc : 8.06s CPU 8.28s WALL ( 1567 calls) h_psi:vnl : 0.62s CPU 0.63s WALL ( 1567 calls) add_vuspsi : 0.32s CPU 0.32s WALL ( 1567 calls) General routines calbec : 0.38s CPU 0.40s WALL ( 1967 calls) fft : 0.11s CPU 0.10s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 8.54s CPU 8.78s WALL ( 146072 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.58s CPU 3.62s WALL ( 146378 calls) PWSCF : 20.32s CPU 24.93s WALL This run was terminated on: 14:21:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=