Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 4 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 86 32 9 3306 738 119 Max 87 33 11 3311 760 121 Sum 3103 1159 349 119079 26981 4303 bravais-lattice index = 14 lattice parameter (alat) = 7.1999 a.u. unit-cell volume = 274.0183 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 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)= 7.199856 celldm(2)= 1.000000 celldm(3)= 0.847769 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 0.847769 ) 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 1.179567 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 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 0.1474458), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2948916), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4423375), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5897833), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1474458), wk = 0.0234375 k( 8) = ( 0.0000000 0.1443376 0.2948916), wk = 0.0234375 k( 9) = ( 0.0000000 0.1443376 0.4423375), wk = 0.0234375 k( 10) = ( 0.0000000 0.1443376 -0.5897833), wk = 0.0117188 k( 11) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0117188 k( 12) = ( 0.0000000 0.2886751 0.1474458), wk = 0.0234375 k( 13) = ( 0.0000000 0.2886751 0.2948916), wk = 0.0234375 k( 14) = ( 0.0000000 0.2886751 0.4423375), wk = 0.0234375 k( 15) = ( 0.0000000 0.2886751 -0.5897833), wk = 0.0117188 k( 16) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 17) = ( 0.0000000 0.4330127 0.1474458), wk = 0.0234375 k( 18) = ( 0.0000000 0.4330127 0.2948916), wk = 0.0234375 k( 19) = ( 0.0000000 0.4330127 0.4423375), wk = 0.0234375 k( 20) = ( 0.0000000 0.4330127 -0.5897833), wk = 0.0117188 k( 21) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0058594 k( 22) = ( 0.0000000 -0.5773503 0.1474458), wk = 0.0117188 k( 23) = ( 0.0000000 -0.5773503 0.2948916), wk = 0.0117188 k( 24) = ( 0.0000000 -0.5773503 0.4423375), wk = 0.0117188 k( 25) = ( 0.0000000 -0.5773503 -0.5897833), wk = 0.0058594 k( 26) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 27) = ( 0.1250000 0.2165064 0.1474458), wk = 0.0234375 k( 28) = ( 0.1250000 0.2165064 0.2948916), wk = 0.0234375 k( 29) = ( 0.1250000 0.2165064 0.4423375), wk = 0.0234375 k( 30) = ( 0.1250000 0.2165064 -0.5897833), wk = 0.0117188 k( 31) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0234375 k( 32) = ( 0.1250000 0.3608439 0.1474458), wk = 0.0468750 k( 33) = ( 0.1250000 0.3608439 0.2948916), wk = 0.0468750 k( 34) = ( 0.1250000 0.3608439 0.4423375), wk = 0.0468750 k( 35) = ( 0.1250000 0.3608439 -0.5897833), wk = 0.0234375 k( 36) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0234375 k( 37) = ( 0.1250000 0.5051815 0.1474458), wk = 0.0468750 k( 38) = ( 0.1250000 0.5051815 0.2948916), wk = 0.0468750 k( 39) = ( 0.1250000 0.5051815 0.4423375), wk = 0.0468750 k( 40) = ( 0.1250000 0.5051815 -0.5897833), wk = 0.0234375 k( 41) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0117188 k( 42) = ( 0.2500000 0.4330127 0.1474458), wk = 0.0234375 k( 43) = ( 0.2500000 0.4330127 0.2948916), wk = 0.0234375 k( 44) = ( 0.2500000 0.4330127 0.4423375), wk = 0.0234375 k( 45) = ( 0.2500000 0.4330127 -0.5897833), wk = 0.0117188 k( 46) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0117188 k( 47) = ( 0.2500000 0.5773503 0.1474458), wk = 0.0234375 k( 48) = ( 0.2500000 0.5773503 0.2948916), wk = 0.0234375 k( 49) = ( 0.2500000 0.5773503 0.4423375), wk = 0.0234375 k( 50) = ( 0.2500000 0.5773503 -0.5897833), 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: 119079 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 26981 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 200, 20) NL pseudopotentials 0.07 Mb ( 100, 44) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3308) G-vector shells 0.01 Mb ( 1439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 200, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 44, 2, 20) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 11.99753, renormalised to 12.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 16.2 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 2.8 secs total energy = -68.66971182 Ry Harris-Foulkes estimate = -68.77373909 Ry estimated scf accuracy < 0.14786782 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.7 total cpu time spent up to now is 4.2 secs total energy = -68.70746514 Ry Harris-Foulkes estimate = -68.75175409 Ry estimated scf accuracy < 0.08494090 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 1.9 total cpu time spent up to now is 5.4 secs total energy = -68.72712888 Ry Harris-Foulkes estimate = -68.72750371 Ry estimated scf accuracy < 0.00090085 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.51E-06, avg # of iterations = 4.7 total cpu time spent up to now is 7.4 secs total energy = -68.72794611 Ry Harris-Foulkes estimate = -68.72799337 Ry estimated scf accuracy < 0.00011252 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-07, avg # of iterations = 2.5 total cpu time spent up to now is 8.7 secs total energy = -68.72796270 Ry Harris-Foulkes estimate = -68.72796392 Ry estimated scf accuracy < 0.00000428 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 4.1 total cpu time spent up to now is 10.4 secs total energy = -68.72796604 Ry Harris-Foulkes estimate = -68.72796691 Ry estimated scf accuracy < 0.00000211 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 1.3 total cpu time spent up to now is 11.5 secs total energy = -68.72796615 Ry Harris-Foulkes estimate = -68.72796625 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 3.1 total cpu time spent up to now is 13.0 secs total energy = -68.72796624 Ry Harris-Foulkes estimate = -68.72796624 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-11, avg # of iterations = 2.3 total cpu time spent up to now is 14.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -91.5792 -91.5792 -91.5647 -91.5647 -0.2337 -0.2337 6.0274 6.0274 6.0698 6.0698 6.5727 6.5727 10.8065 10.8065 10.8734 10.8734 10.9224 10.9224 13.0519 13.0520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1474 ( 3389 PWs) bands (ev): -91.5792 -91.5792 -91.5647 -91.5647 0.0074 0.0074 6.2242 6.2242 6.2681 6.2681 6.4840 6.4840 9.7730 9.7730 9.8416 9.8416 10.7317 10.7317 13.5089 13.5089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2949 ( 3377 PWs) bands (ev): -91.5792 -91.5792 -91.5647 -91.5647 0.6934 0.6934 5.8109 5.8109 6.8022 6.8022 6.8515 6.8515 8.4860 8.4860 8.5396 8.5396 11.0788 11.0788 12.6565 12.6565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4423 ( 3384 PWs) bands (ev): -91.5792 -91.5792 -91.5647 -91.5647 1.7383 1.7383 4.5007 4.5007 7.6398 7.6398 7.6549 7.6549 7.7257 7.7257 7.7620 7.7620 11.0554 11.0554 11.0873 11.0873 occupation numbers 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 0.0000-0.5898 ( 3378 PWs) bands (ev): -91.5791 -91.5791 -91.5647 -91.5647 2.9589 2.9589 3.1426 3.1426 7.3486 7.3486 7.3836 7.3836 8.4347 8.4347 8.5246 8.5246 10.0574 10.0574 10.0585 10.0585 occupation numbers 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 ( 3398 PWs) bands (ev): -91.5787 -91.5787 -91.5652 -91.5652 -0.0146 -0.0146 5.6922 5.6922 6.2098 6.2098 6.5972 6.5972 9.7120 9.7120 10.7834 10.7835 12.1016 12.1020 12.3001 12.3112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1474 ( 3383 PWs) bands (ev): -91.5787 -91.5787 -91.5652 -91.5652 0.2226 0.2226 5.8553 5.8553 6.3719 6.3719 6.5555 6.5555 8.9994 8.9994 9.7131 9.7131 11.5281 11.5281 13.1984 13.2000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2949 ( 3386 PWs) bands (ev): -91.5787 -91.5787 -91.5652 -91.5652 0.8947 0.8947 5.8849 5.8849 6.3232 6.3232 6.7782 6.7782 8.2277 8.2277 8.5680 8.5680 11.3991 11.3991 12.7201 12.7201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4423 ( 3364 PWs) bands (ev): -91.5787 -91.5787 -91.5652 -91.5652 1.9114 1.9114 4.5812 4.5812 6.8215 6.8215 6.9589 6.9589 7.8790 7.8790 8.3480 8.3480 11.3014 11.3014 11.6624 11.6624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9585 0.9585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5898 ( 3374 PWs) bands (ev): -91.5787 -91.5787 -91.5652 -91.5652 3.1160 3.1160 3.2398 3.2398 6.8461 6.8461 6.9443 6.9443 7.9730 7.9730 8.7214 8.7214 10.6486 10.6486 10.8785 10.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3388 PWs) bands (ev): -91.5774 -91.5774 -91.5666 -91.5666 0.6095 0.6095 4.8788 4.8788 6.5776 6.5776 6.6390 6.6390 8.8714 8.8714 10.6505 10.6505 11.0175 11.0175 11.2648 11.2648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1474 ( 3377 PWs) bands (ev): -91.5774 -91.5774 -91.5666 -91.5666 0.8336 0.8336 4.9826 4.9826 6.6585 6.6585 6.6754 6.6754 8.1757 8.1757 9.6180 9.6180 11.4094 11.4094 12.4235 12.4235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2949 ( 3374 PWs) bands (ev): -91.5773 -91.5773 -91.5665 -91.5665 1.4537 1.4537 5.1927 5.1927 6.3166 6.3166 6.5563 6.5563 7.6263 7.6263 8.9896 8.9896 11.4541 11.4541 13.2349 13.2350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4423 ( 3371 PWs) bands (ev): -91.5773 -91.5773 -91.5665 -91.5665 2.3364 2.3364 4.7491 4.7491 6.0580 6.0580 6.2400 6.2400 7.3749 7.3749 9.1438 9.1438 11.8051 11.8051 12.8910 12.8910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5898 ( 3378 PWs) bands (ev): -91.5773 -91.5773 -91.5665 -91.5665 3.0564 3.0564 4.0072 4.0072 6.0746 6.0746 6.2502 6.2502 7.1326 7.1326 9.3908 9.3908 11.8476 11.8476 12.4907 12.4907 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3384 PWs) bands (ev): -91.5755 -91.5755 -91.5684 -91.5684 1.5298 1.5298 3.9078 3.9078 6.3803 6.3803 7.1638 7.1638 8.3704 8.3704 10.4522 10.4522 10.5285 10.5285 10.6291 10.6291 occupation numbers 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 0.4330 0.1474 ( 3374 PWs) bands (ev): -91.5755 -91.5755 -91.5684 -91.5684 1.7355 1.7355 3.9679 3.9679 6.5742 6.5742 6.9009 6.9009 7.8789 7.8789 9.8482 9.8482 10.8828 10.8828 11.6009 11.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2949 ( 3370 PWs) bands (ev): -91.5755 -91.5755 -91.5684 -91.5684 2.2518 2.2518 4.1573 4.1573 6.2909 6.2909 6.7448 6.7448 7.1816 7.1816 9.8259 9.8259 11.2126 11.2126 12.7684 12.7686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.4423 ( 3373 PWs) bands (ev): -91.5755 -91.5755 -91.5684 -91.5684 2.7856 2.7856 4.5375 4.5375 5.7509 5.7509 6.1747 6.1747 6.8925 6.8925 10.1137 10.1137 11.8330 11.8330 13.2069 13.2069 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.5898 ( 3372 PWs) bands (ev): -91.5755 -91.5755 -91.5684 -91.5684 2.9961 2.9961 4.9467 4.9467 5.5466 5.5466 5.7500 5.7500 6.6241 6.6241 10.2854 10.2854 12.3892 12.3892 13.1959 13.1959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3372 PWs) bands (ev): -91.5744 -91.5744 -91.5696 -91.5696 2.3148 2.3148 3.1303 3.1303 6.2389 6.2389 7.4323 7.4323 8.2047 8.2047 10.1409 10.1409 10.4730 10.4730 10.6085 10.6085 occupation numbers 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 = 0.0000-0.5774 0.1474 ( 3378 PWs) bands (ev): -91.5744 -91.5744 -91.5695 -91.5695 2.5727 2.5727 3.1150 3.1150 6.4416 6.4416 6.9759 6.9759 7.8920 7.8920 10.2276 10.2276 10.6925 10.6925 11.0376 11.0376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8692 0.8692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2949 ( 3374 PWs) bands (ev): -91.5744 -91.5744 -91.5695 -91.5695 3.0655 3.0655 3.2831 3.2831 6.1821 6.1821 6.7700 6.7700 7.2718 7.2718 10.4459 10.4459 10.9636 10.9636 12.2250 12.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4423 ( 3376 PWs) bands (ev): -91.5744 -91.5744 -91.5695 -91.5695 3.0028 3.0028 4.2949 4.2949 5.5811 5.5811 6.4620 6.4620 6.7887 6.7887 10.6840 10.6840 11.4778 11.4778 12.9022 12.9022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5898 ( 3368 PWs) bands (ev): -91.5743 -91.5743 -91.5695 -91.5695 2.9711 2.9711 5.3352 5.3352 5.3701 5.3701 5.5712 5.5712 6.6131 6.6131 10.7894 10.7894 11.7225 11.7225 14.2168 14.2168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3377 PWs) bands (ev): -91.5778 -91.5778 -91.5661 -91.5661 0.4086 0.4086 5.1779 5.1779 6.2268 6.2268 6.8129 6.8129 9.0920 9.0920 10.6119 10.6119 11.2912 11.2912 11.4883 11.4883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1474 ( 3380 PWs) bands (ev): -91.5778 -91.5778 -91.5661 -91.5661 0.6370 0.6370 5.3045 5.3045 6.3443 6.3443 6.7540 6.7540 8.5880 8.5880 9.3743 9.3743 11.6121 11.6121 12.6781 12.6781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2949 ( 3366 PWs) bands (ev): -91.5778 -91.5778 -91.5661 -91.5661 1.2754 1.2754 5.6337 5.6337 5.9815 5.9815 6.5911 6.5911 8.1405 8.1405 8.5255 8.5255 11.6450 11.6450 12.8413 12.8413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.4423 ( 3374 PWs) bands (ev): -91.5777 -91.5777 -91.5661 -91.5661 2.2108 2.2108 4.7510 4.7510 5.9680 5.9680 6.6671 6.6671 7.4623 7.4623 8.9286 8.9286 11.8606 11.8606 12.1608 12.1608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.5898 ( 3368 PWs) bands (ev): -91.5777 -91.5777 -91.5661 -91.5661 3.0797 3.0797 3.7687 3.7687 6.0672 6.0672 6.6375 6.6375 7.3277 7.3277 9.1975 9.1975 11.3815 11.3815 12.1403 12.1403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3381 PWs) bands (ev): -91.5761 -91.5761 -91.5678 -91.5678 1.1950 1.1950 4.4122 4.4122 5.9183 5.9183 7.3698 7.3698 8.5932 8.5932 10.3176 10.3176 10.6437 10.6437 10.7327 10.7327 occupation numbers 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 0.1474 ( 3376 PWs) bands (ev): -91.5761 -91.5761 -91.5678 -91.5678 1.4036 1.4036 4.4954 4.4954 6.0180 6.0180 7.1097 7.1097 8.3482 8.3482 9.2822 9.2822 10.9530 10.9530 12.0426 12.0426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2949 ( 3371 PWs) bands (ev): -91.5761 -91.5761 -91.5678 -91.5678 1.9559 1.9559 4.7023 4.7023 5.9280 5.9280 6.6276 6.6276 7.5537 7.5537 9.3395 9.3395 11.3399 11.3399 13.0654 13.0654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.4423 ( 3375 PWs) bands (ev): -91.5761 -91.5761 -91.5677 -91.5677 2.6504 2.6504 4.8426 4.8426 5.3790 5.3790 6.4045 6.4045 6.9350 6.9350 9.8426 9.8426 11.9990 11.9990 12.8200 12.8200 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 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5898 ( 3382 PWs) bands (ev): -91.5761 -91.5761 -91.5677 -91.5677 3.0522 3.0522 4.6811 4.6811 5.2454 5.2454 6.3381 6.3381 6.6733 6.6733 10.0653 10.0653 12.4532 12.4532 12.7420 12.7420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3367 PWs) bands (ev): -91.5744 -91.5744 -91.5695 -91.5695 2.1899 2.1899 3.4886 3.4886 5.5910 5.5910 7.8982 7.8982 8.3473 8.3473 10.0941 10.0941 10.1663 10.1663 10.5078 10.5078 occupation numbers 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 0.1474 ( 3370 PWs) bands (ev): -91.5744 -91.5744 -91.5695 -91.5695 2.3862 2.3862 3.5359 3.5359 5.7131 5.7131 7.4564 7.4564 7.9910 7.9910 9.8705 9.8705 10.4589 10.4589 11.3472 11.3472 occupation numbers 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 0.2949 ( 3374 PWs) bands (ev): -91.5744 -91.5744 -91.5695 -91.5695 2.7971 2.7971 3.7585 3.7585 5.8083 5.8083 6.8784 6.8784 7.2084 7.2084 10.3526 10.3526 10.7824 10.7824 12.5675 12.5675 occupation numbers 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 0.0000 0.0000 k = 0.1250 0.5052 0.4423 ( 3379 PWs) bands (ev): -91.5743 -91.5743 -91.5695 -91.5695 3.0210 3.0210 4.3237 4.3237 5.5615 5.5615 6.4769 6.4769 6.6720 6.6720 10.8081 10.8081 11.4016 11.4016 13.1586 13.1586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.5898 ( 3368 PWs) bands (ev): -91.5743 -91.5743 -91.5695 -91.5695 3.0591 3.0591 4.7517 4.7517 5.4441 5.4441 6.1588 6.1588 6.4672 6.4672 10.9583 10.9583 11.7295 11.7295 13.5917 13.5917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3350 PWs) bands (ev): -91.5744 -91.5744 -91.5695 -91.5695 2.1044 2.1044 3.9810 3.9810 4.9246 4.9246 8.2140 8.2140 8.5492 8.5492 9.7127 9.7127 10.2015 10.2015 10.3751 10.3751 occupation numbers 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 0.1474 ( 3362 PWs) bands (ev): -91.5744 -91.5744 -91.5695 -91.5695 2.2789 2.2789 4.0428 4.0428 5.0598 5.0598 7.5478 7.5478 8.4571 8.4571 9.2112 9.2112 10.4810 10.4810 11.5292 11.5292 occupation numbers 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 0.2949 ( 3365 PWs) bands (ev): -91.5743 -91.5743 -91.5695 -91.5695 2.6796 2.6796 4.1957 4.1957 5.3599 5.3599 6.8542 6.8542 7.2734 7.2734 10.1229 10.1229 10.7825 10.7825 12.8535 12.8535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.4423 ( 3377 PWs) bands (ev): -91.5743 -91.5743 -91.5695 -91.5695 3.0400 3.0400 4.3504 4.3504 5.5530 5.5530 6.4931 6.4931 6.5477 6.5477 10.9270 10.9270 11.3298 11.3298 13.3990 13.3990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5898 ( 3384 PWs) bands (ev): -91.5743 -91.5743 -91.5695 -91.5695 3.1718 3.1718 4.4126 4.4126 5.5852 5.5852 6.2645 6.2645 6.4729 6.4729 11.1182 11.1182 11.7755 11.7755 13.2369 13.2369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3358 PWs) bands (ev): -91.5730 -91.5730 -91.5710 -91.5710 3.0755 3.0755 3.3218 3.3218 4.4037 4.4037 8.6343 8.6343 8.7394 8.7394 9.3615 9.3615 9.9573 9.9573 10.1465 10.1465 occupation numbers 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 0.1474 ( 3348 PWs) bands (ev): -91.5729 -91.5729 -91.5709 -91.5709 3.2563 3.2563 3.3405 3.3405 4.5872 4.5872 7.9767 7.9767 8.0385 8.0385 9.4084 9.4084 10.5367 10.5367 11.0662 11.0662 occupation numbers 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 0.2949 ( 3361 PWs) bands (ev): -91.5729 -91.5729 -91.5709 -91.5709 3.3429 3.3429 3.6413 3.6413 5.1579 5.1579 7.0281 7.0281 7.0746 7.0746 10.0606 10.0606 11.2858 11.2858 12.2275 12.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1248 0.1248 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.4423 ( 3387 PWs) bands (ev): -91.5729 -91.5729 -91.5709 -91.5709 3.3434 3.3434 3.9038 3.9038 5.8530 5.8530 6.4270 6.4270 6.4923 6.4923 10.8036 10.8036 11.8174 11.8174 13.1491 13.1491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.5898 ( 3376 PWs) bands (ev): -91.5729 -91.5729 -91.5709 -91.5709 3.3365 3.3365 3.9873 3.9873 5.9699 5.9699 6.2529 6.2529 6.5201 6.5201 11.0288 11.0288 12.0156 12.0156 13.5983 13.5984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0016 ev ! total energy = -68.72796624 Ry Harris-Foulkes estimate = -68.72796624 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.08153621 Ry hartree contribution = 14.49360436 Ry xc contribution = -17.91219668 Ry ewald contribution = -30.22779477 Ry smearing contrib. (-TS) = -0.00004294 Ry convergence has been achieved in 9 iterations Writing output data file ZrBe2.save init_run : 0.81s CPU 0.87s WALL ( 1 calls) electrons : 12.49s CPU 12.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.70s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 10.60s CPU 10.95s WALL ( 9 calls) sum_band : 1.67s CPU 1.70s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 0.08s CPU 0.09s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 950 calls) cegterg : 10.32s CPU 10.55s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.05s CPU 0.06s WALL ( 450 calls) addusdens : 0.08s CPU 0.08s WALL ( 9 calls) Called by *egterg: h_psi : 7.15s CPU 7.28s WALL ( 1748 calls) s_psi : 0.07s CPU 0.10s WALL ( 1748 calls) g_psi : 0.02s CPU 0.02s WALL ( 1248 calls) cdiaghg : 2.95s CPU 3.04s WALL ( 1698 calls) cegterg:over : 0.25s CPU 0.23s WALL ( 1248 calls) cegterg:upda : 0.20s CPU 0.19s WALL ( 1248 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 452 calls) cdiaghg:chol : 0.19s CPU 0.18s WALL ( 1698 calls) cdiaghg:inve : 0.06s CPU 0.04s WALL ( 1698 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 3396 calls) Called by h_psi: h_psi:vloc : 6.73s CPU 6.92s WALL ( 1748 calls) h_psi:vnl : 0.40s CPU 0.34s WALL ( 1748 calls) add_vuspsi : 0.16s CPU 0.14s WALL ( 1748 calls) General routines calbec : 0.29s CPU 0.26s WALL ( 2198 calls) fft : 0.13s CPU 0.12s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 7.13s CPU 7.35s WALL ( 119888 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 2.84s CPU 3.05s WALL ( 120258 calls) PWSCF : 14.64s CPU 16.20s WALL This run was terminated on: 14:23:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=