Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:44:51 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 22 13 4 568 268 46 Max 23 14 5 573 286 49 Sum 805 499 151 20547 9925 1703 bravais-lattice index = 14 lattice parameter (alat) = 5.9904 a.u. unit-cell volume = 207.4862 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 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)= 5.990431 celldm(2)= 1.000000 celldm(3)= 1.114511 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 1.114511 ) 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 0.897254 ) 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 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 Zr 4.00 91.22400 Zr( 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 0.1281792), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2563584), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3845376), wk = 0.0035273 k( 5) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0105820 k( 6) = ( 0.0000000 0.1283001 0.1281792), wk = 0.0211640 k( 7) = ( 0.0000000 0.1283001 0.2563584), wk = 0.0211640 k( 8) = ( 0.0000000 0.1283001 0.3845376), wk = 0.0211640 k( 9) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0105820 k( 10) = ( 0.0000000 0.2566001 0.1281792), wk = 0.0211640 k( 11) = ( 0.0000000 0.2566001 0.2563584), wk = 0.0211640 k( 12) = ( 0.0000000 0.2566001 0.3845376), wk = 0.0211640 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0105820 k( 14) = ( 0.0000000 0.3849002 0.1281792), wk = 0.0211640 k( 15) = ( 0.0000000 0.3849002 0.2563584), wk = 0.0211640 k( 16) = ( 0.0000000 0.3849002 0.3845376), wk = 0.0211640 k( 17) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0105820 k( 18) = ( 0.0000000 0.5132002 0.1281792), wk = 0.0211640 k( 19) = ( 0.0000000 0.5132002 0.2563584), wk = 0.0211640 k( 20) = ( 0.0000000 0.5132002 0.3845376), wk = 0.0211640 k( 21) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0105820 k( 22) = ( 0.1111111 0.1924501 0.1281792), wk = 0.0211640 k( 23) = ( 0.1111111 0.1924501 0.2563584), wk = 0.0211640 k( 24) = ( 0.1111111 0.1924501 0.3845376), wk = 0.0211640 k( 25) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0211640 k( 26) = ( 0.1111111 0.3207501 0.1281792), wk = 0.0423280 k( 27) = ( 0.1111111 0.3207501 0.2563584), wk = 0.0423280 k( 28) = ( 0.1111111 0.3207501 0.3845376), wk = 0.0423280 k( 29) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0211640 k( 30) = ( 0.1111111 0.4490502 0.1281792), wk = 0.0423280 k( 31) = ( 0.1111111 0.4490502 0.2563584), wk = 0.0423280 k( 32) = ( 0.1111111 0.4490502 0.3845376), wk = 0.0423280 k( 33) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0105820 k( 34) = ( 0.1111111 0.5773503 0.1281792), wk = 0.0211640 k( 35) = ( 0.1111111 0.5773503 0.2563584), wk = 0.0211640 k( 36) = ( 0.1111111 0.5773503 0.3845376), wk = 0.0211640 k( 37) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0105820 k( 38) = ( 0.2222222 0.3849002 0.1281792), wk = 0.0211640 k( 39) = ( 0.2222222 0.3849002 0.2563584), wk = 0.0211640 k( 40) = ( 0.2222222 0.3849002 0.3845376), wk = 0.0211640 k( 41) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0211640 k( 42) = ( 0.2222222 0.5132002 0.1281792), wk = 0.0423280 k( 43) = ( 0.2222222 0.5132002 0.2563584), wk = 0.0423280 k( 44) = ( 0.2222222 0.5132002 0.3845376), wk = 0.0423280 k( 45) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035273 k( 46) = ( 0.3333333 0.5773503 0.1281792), wk = 0.0070547 k( 47) = ( 0.3333333 0.5773503 0.2563584), wk = 0.0070547 k( 48) = ( 0.3333333 0.5773503 0.3845376), 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: 20547 G-vectors FFT dimensions: ( 36, 36, 40) Smooth grid: 9925 G-vectors FFT dimensions: ( 27, 27, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 76, 18) NL pseudopotentials 0.03 Mb ( 38, 44) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 570) G-vector shells 0.00 Mb ( 296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 76, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 44, 2, 18) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 9.99727, renormalised to 10.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 1.8 secs total energy = -22.51306527 Ry Harris-Foulkes estimate = -22.69227961 Ry estimated scf accuracy < 0.24586915 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 2.9 total cpu time spent up to now is 2.7 secs total energy = -22.56733835 Ry Harris-Foulkes estimate = -22.67772510 Ry estimated scf accuracy < 0.21877868 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 1.9 total cpu time spent up to now is 3.3 secs total energy = -22.61639412 Ry Harris-Foulkes estimate = -22.61651092 Ry estimated scf accuracy < 0.00110522 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.11E-05, avg # of iterations = 5.4 total cpu time spent up to now is 4.6 secs total energy = -22.61795614 Ry Harris-Foulkes estimate = -22.61806035 Ry estimated scf accuracy < 0.00021333 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 2.8 total cpu time spent up to now is 5.3 secs total energy = -22.61799854 Ry Harris-Foulkes estimate = -22.61799853 Ry estimated scf accuracy < 0.00000034 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-09, avg # of iterations = 4.3 total cpu time spent up to now is 6.5 secs total energy = -22.61800048 Ry Harris-Foulkes estimate = -22.61800056 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 1.4 total cpu time spent up to now is 7.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1239 PWs) bands (ev): -1.3944 -1.3944 8.9174 8.9174 8.9436 8.9436 8.9862 8.9862 9.2228 9.2228 14.8596 14.8596 14.9256 14.9256 15.7134 15.7134 15.7999 15.7999 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 k = 0.0000 0.0000 0.1282 ( 1257 PWs) bands (ev): -1.1462 -1.1462 7.4716 7.4716 9.1253 9.1253 9.1510 9.1510 10.6185 10.6185 13.7846 13.7846 13.8396 13.8396 15.1597 15.1597 15.2441 15.2441 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 k = 0.0000 0.0000 0.2564 ( 1227 PWs) bands (ev): -0.4899 -0.4899 5.8446 5.8446 9.7263 9.7263 9.7491 9.7491 12.0448 12.0448 12.5687 12.5688 12.6069 12.6069 13.8856 13.8856 13.9645 13.9645 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 k = 0.0000 0.0000 0.3845 ( 1239 PWs) bands (ev): 0.2191 0.2191 4.6350 4.6350 10.5725 10.5725 10.5805 10.5805 11.9065 11.9065 11.9439 11.9439 12.5729 12.5729 12.6600 12.6600 13.1519 13.1519 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 k = 0.0000 0.1283-0.0000 ( 1237 PWs) bands (ev): -1.1628 -1.1628 8.2574 8.2574 8.9343 8.9343 8.9626 8.9626 9.2001 9.2001 14.7340 14.7340 14.7858 14.7858 15.2095 15.2095 15.3014 15.3014 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 k = 0.0000 0.1283 0.1282 ( 1232 PWs) bands (ev): -0.9278 -0.9278 7.5652 7.5652 8.4115 8.4115 9.0665 9.0665 10.3954 10.3954 13.5603 13.5603 13.7154 13.7154 15.5004 15.5004 15.6467 15.6467 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 k = 0.0000 0.1283 0.2564 ( 1242 PWs) bands (ev): -0.3153 -0.3153 6.0507 6.0507 8.7998 8.7998 9.3543 9.3543 11.4057 11.4057 12.6376 12.6376 12.8676 12.8676 14.4807 14.4807 14.7772 14.7772 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 k = 0.0000 0.1283 0.3845 ( 1242 PWs) bands (ev): 0.3233 0.3233 4.9506 4.9506 9.1897 9.1897 9.5567 9.5567 11.5911 11.5911 12.5634 12.5634 13.0115 13.0115 13.5790 13.5790 13.6476 13.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1238 PWs) bands (ev): -0.4942 -0.4942 6.7824 6.7824 8.4215 8.4215 8.8872 8.8872 9.5207 9.5207 13.9560 13.9560 14.4018 14.4018 15.0865 15.0865 15.6081 15.6081 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 k = 0.0000 0.2566 0.1282 ( 1234 PWs) bands (ev): -0.2994 -0.2994 6.7331 6.7331 7.8649 7.8649 8.7978 8.7978 9.9607 9.9607 13.4170 13.4170 13.6829 13.6829 15.9430 15.9430 16.2902 16.2902 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 k = 0.0000 0.2566 0.2564 ( 1236 PWs) bands (ev): 0.1811 0.1811 6.3240 6.3240 7.3811 7.3811 8.5600 8.5600 10.3824 10.3824 12.9767 12.9767 13.3836 13.3836 15.9138 15.9139 16.1106 16.1106 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 k = 0.0000 0.2566 0.3845 ( 1240 PWs) bands (ev): 0.6276 0.6276 5.7759 5.7759 7.3110 7.3110 8.3454 8.3454 10.3489 10.3489 13.5736 13.5736 13.6410 13.6410 14.7037 14.7037 15.4733 15.4733 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 k = 0.0000 0.3849-0.0000 ( 1244 PWs) bands (ev): 0.5465 0.5465 5.1021 5.1021 7.9594 7.9594 8.7241 8.7241 9.3156 9.3156 14.0440 14.0440 14.6516 14.6516 14.9492 14.9492 15.6890 15.6890 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 k = 0.0000 0.3849 0.1282 ( 1239 PWs) bands (ev): 0.6743 0.6743 5.0290 5.0290 7.9763 7.9763 8.4290 8.4290 9.3545 9.3545 13.7475 13.7475 14.2162 14.2162 15.8721 15.8721 16.1342 16.1342 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 k = 0.0000 0.3849 0.2564 ( 1239 PWs) bands (ev): 0.9344 0.9344 5.0683 5.0683 7.7170 7.7170 7.8691 7.8691 9.3958 9.3958 13.4029 13.4029 14.6601 14.6601 16.8590 16.8590 17.1797 17.1797 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 k = 0.0000 0.3849 0.3845 ( 1231 PWs) bands (ev): 1.1014 1.1014 5.4844 5.4844 6.9945 6.9945 7.4880 7.4880 9.4376 9.4376 14.2032 14.2032 15.1459 15.1459 15.7241 15.7241 17.0512 17.0512 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 k = 0.0000 0.5132-0.0000 ( 1244 PWs) bands (ev): 1.8739 1.8739 3.4433 3.4433 7.7109 7.7109 8.5825 8.5825 8.9497 8.9497 13.8266 13.8266 14.3736 14.3736 16.2213 16.2213 16.4152 16.4152 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 k = 0.0000 0.5132 0.1282 ( 1249 PWs) bands (ev): 1.9178 1.9178 3.4059 3.4059 8.0267 8.0267 8.1847 8.1847 8.9160 8.9160 13.6651 13.6651 14.5270 14.5270 16.5062 16.5062 16.9620 16.9620 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 k = 0.0000 0.5132 0.2564 ( 1247 PWs) bands (ev): 1.8004 1.8004 3.7376 3.7376 7.4902 7.4902 8.3036 8.3036 8.8280 8.8280 13.4926 13.4926 15.9253 15.9253 16.8706 16.8706 17.6595 17.6595 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 k = 0.0000 0.5132 0.3845 ( 1230 PWs) bands (ev): 1.5941 1.5941 4.3946 4.3946 7.0499 7.0499 7.5630 7.5630 9.2288 9.2288 14.5955 14.5955 16.5767 16.5768 16.6114 16.6114 17.7729 17.7731 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 k = 0.1111 0.1925-0.0000 ( 1233 PWs) bands (ev): -0.7125 -0.7125 7.3205 7.3205 8.5681 8.5681 8.6080 8.6080 9.6932 9.6932 13.9741 13.9741 14.1847 14.1847 15.0460 15.0460 16.1125 16.1125 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 k = 0.1111 0.1925 0.1282 ( 1239 PWs) bands (ev): -0.5042 -0.5042 7.4170 7.4170 7.6412 7.6412 8.6101 8.6101 10.5369 10.5369 12.4645 12.4645 14.5895 14.5895 15.4088 15.4088 16.4772 16.4772 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 k = 0.1111 0.1925 0.2564 ( 1241 PWs) bands (ev): 0.0202 0.0202 6.3953 6.3953 7.6500 7.6500 8.5823 8.5823 11.2895 11.2895 11.7773 11.7773 14.0352 14.0352 14.9830 14.9830 16.0892 16.0892 occupation numbers 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 = 0.1111 0.1925 0.3845 ( 1241 PWs) bands (ev): 0.5285 0.5285 5.5370 5.5370 7.8508 7.8508 8.5215 8.5215 10.7118 10.7118 13.0232 13.0232 13.8907 13.8907 14.2784 14.2784 14.9402 14.9402 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 k = 0.1111 0.3208-0.0000 ( 1246 PWs) bands (ev): 0.1441 0.1441 5.9390 5.9390 7.9360 7.9360 8.1741 8.1741 10.2845 10.2845 13.1917 13.1917 13.4579 13.4579 15.8858 15.8858 16.7116 16.7116 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 k = 0.1111 0.3208 0.1282 ( 1242 PWs) bands (ev): 0.2974 0.2974 5.9222 5.9222 7.5154 7.5154 8.2058 8.2058 10.4777 10.4777 12.1540 12.1540 15.0129 15.0129 15.6345 15.6345 16.7914 16.7914 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 k = 0.1111 0.3208 0.2564 ( 1235 PWs) bands (ev): 0.6469 0.6469 5.9192 5.9192 7.0154 7.0154 7.9605 7.9605 10.0837 10.0837 12.6558 12.6558 14.9291 14.9291 16.0651 16.0651 17.2811 17.2811 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 k = 0.1111 0.3208 0.3845 ( 1237 PWs) bands (ev): 0.9285 0.9285 6.1057 6.1057 6.6103 6.6103 7.6141 7.6141 9.6896 9.6896 13.8721 13.8721 14.9089 14.9089 15.3944 15.3944 16.5247 16.5247 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 k = 0.1111 0.4491-0.0000 ( 1244 PWs) bands (ev): 1.3343 1.3343 4.3603 4.3603 7.4022 7.4022 7.9240 7.9240 10.3156 10.3156 12.3445 12.3445 14.3188 14.3188 16.4843 16.4843 16.7901 16.7901 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 k = 0.1111 0.4491 0.1282 ( 1243 PWs) bands (ev): 1.4069 1.4069 4.3092 4.3092 7.2504 7.2504 8.1321 8.1321 9.7766 9.7766 12.8428 12.8428 15.0216 15.0216 15.7296 15.7296 17.3142 17.3142 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 k = 0.1111 0.4491 0.2564 ( 1236 PWs) bands (ev): 1.4880 1.4880 4.4115 4.4115 7.0112 7.0112 8.1615 8.1615 9.1999 9.1999 13.6393 13.6393 15.5884 15.5884 16.4870 16.4870 17.7124 17.7124 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 k = 0.1111 0.4491 0.3845 ( 1232 PWs) bands (ev): 1.4701 1.4701 4.7391 4.7391 6.9270 6.9270 7.6107 7.6107 9.1428 9.1428 14.6498 14.6498 16.1490 16.1490 16.3707 16.3707 17.7094 17.7094 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 k = 0.1111 0.5774-0.0000 ( 1252 PWs) bands (ev): 2.6882 2.6882 2.8640 2.8640 7.2047 7.2047 7.8492 7.8492 10.2087 10.2087 12.0151 12.0151 15.5231 15.5231 16.3526 16.3526 16.3761 16.3761 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 k = 0.1111 0.5774 0.1282 ( 1249 PWs) bands (ev): 2.6149 2.6149 2.9259 2.9259 7.1319 7.1319 8.1537 8.1537 9.4587 9.4587 12.9963 12.9963 15.4967 15.4967 15.7263 15.7263 17.4388 17.4388 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 k = 0.1111 0.5774 0.2564 ( 1243 PWs) bands (ev): 2.1440 2.1440 3.5155 3.5155 6.9043 6.9043 8.5501 8.5501 8.7504 8.7504 13.9807 13.9807 16.1110 16.1110 16.2688 16.2688 17.9951 17.9951 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 k = 0.1111 0.5774 0.3845 ( 1233 PWs) bands (ev): 1.8225 1.8225 4.0794 4.0794 6.7634 6.7634 7.8411 7.8411 9.1576 9.1576 14.9371 14.9371 16.8720 16.8720 16.9341 16.9341 18.0169 18.0170 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 k = 0.2222 0.3849-0.0000 ( 1237 PWs) bands (ev): 1.1540 1.1540 5.0806 5.0806 6.5428 6.5428 8.1287 8.1287 11.5250 11.5250 11.6375 11.6375 12.7915 12.7915 16.9741 16.9741 18.6947 18.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6952 0.6952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1282 ( 1234 PWs) bands (ev): 1.2355 1.2355 5.0614 5.0614 6.3731 6.3731 8.2104 8.2104 10.5081 10.5081 12.0661 12.0661 14.3445 14.3445 16.6500 16.6500 18.1756 18.1756 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 k = 0.2222 0.3849 0.2564 ( 1240 PWs) bands (ev): 1.3740 1.3740 5.0026 5.0026 6.3369 6.3369 8.1363 8.1363 9.5218 9.5218 13.3243 13.3243 16.1432 16.1432 16.1842 16.1842 17.8962 17.8963 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 k = 0.2222 0.3849 0.3845 ( 1233 PWs) bands (ev): 1.4348 1.4348 4.9391 4.9391 6.7264 6.7264 7.7195 7.7195 9.0690 9.0690 14.5931 14.5931 16.2022 16.2022 16.2856 16.2856 17.7024 17.7024 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 k = 0.2222 0.5132-0.0000 ( 1242 PWs) bands (ev): 2.4523 2.4523 3.8882 3.8882 5.7391 5.7391 8.3039 8.3039 10.5489 10.5489 11.8385 11.8385 13.7314 13.7314 16.0899 16.0899 18.7528 18.7528 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 k = 0.2222 0.5132 0.1282 ( 1240 PWs) bands (ev): 2.4262 2.4262 3.8504 3.8504 5.7753 5.7753 8.4308 8.4308 9.7174 9.7174 12.9837 12.9837 14.3317 14.3317 16.0681 16.0681 18.4119 18.4119 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 k = 0.2222 0.5132 0.2564 ( 1239 PWs) bands (ev): 2.2556 2.2556 3.8421 3.8421 6.0190 6.0190 8.5724 8.5724 8.9934 8.9934 14.4199 14.4199 15.8833 15.8833 16.1898 16.1898 18.1483 18.1483 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 k = 0.2222 0.5132 0.3845 ( 1234 PWs) bands (ev): 2.0630 2.0630 3.8311 3.8311 6.4460 6.4460 8.3352 8.3352 8.8889 8.8889 15.2669 15.2669 16.9498 16.9498 17.0414 17.0414 18.2661 18.2661 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 k = 0.3333 0.5774-0.0000 ( 1251 PWs) bands (ev): 3.5422 3.5422 3.6217 3.6217 4.5603 4.5603 9.1687 9.1687 9.1898 9.1898 13.2639 13.2639 13.3262 13.3262 14.8324 14.8324 20.4730 20.4730 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 k = 0.3333 0.5774 0.1282 ( 1233 PWs) bands (ev): 3.4019 3.4019 3.4641 3.4641 4.8574 4.8574 9.0100 9.0100 9.0521 9.0521 13.9693 13.9693 14.0294 14.0294 14.9866 14.9866 19.9480 19.9493 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 k = 0.3333 0.5774 0.2564 ( 1239 PWs) bands (ev): 3.1016 3.1016 3.1304 3.1304 5.5930 5.5930 8.7958 8.7958 8.8745 8.8745 15.3334 15.3334 15.5915 15.5915 15.6459 15.6459 19.1126 19.1151 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 k = 0.3333 0.5774 0.3845 ( 1230 PWs) bands (ev): 2.8745 2.8745 2.8813 2.8813 6.2766 6.2766 8.7024 8.7024 8.8029 8.8029 15.5667 15.5667 17.2789 17.2789 17.2803 17.2803 18.4942 18.4942 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 the Fermi energy is 11.6487 ev ! total energy = -22.61800050 Ry Harris-Foulkes estimate = -22.61800051 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 11.82540321 Ry hartree contribution = 1.14045569 Ry xc contribution = -12.54891546 Ry ewald contribution = -23.03492770 Ry smearing contrib. (-TS) = -0.00001624 Ry convergence has been achieved in 7 iterations Writing output data file ZrB2.save init_run : 0.54s CPU 0.59s WALL ( 1 calls) electrons : 5.61s CPU 5.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.36s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.04s CPU 5.35s WALL ( 7 calls) sum_band : 0.52s CPU 0.55s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.02s CPU 0.02s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 720 calls) cegterg : 4.90s CPU 5.15s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.04s WALL ( 336 calls) addusdens : 0.00s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 2.68s CPU 2.78s WALL ( 1380 calls) s_psi : 0.04s CPU 0.05s WALL ( 1380 calls) g_psi : 0.01s CPU 0.01s WALL ( 996 calls) cdiaghg : 2.12s CPU 2.21s WALL ( 1332 calls) cegterg:over : 0.08s CPU 0.13s WALL ( 996 calls) cegterg:upda : 0.10s CPU 0.11s WALL ( 996 calls) cegterg:last : 0.06s CPU 0.05s WALL ( 368 calls) cdiaghg:chol : 0.12s CPU 0.13s WALL ( 1332 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1332 calls) cdiaghg:para : 0.15s CPU 0.17s WALL ( 2664 calls) Called by h_psi: h_psi:vloc : 2.47s CPU 2.57s WALL ( 1380 calls) h_psi:vnl : 0.20s CPU 0.20s WALL ( 1380 calls) add_vuspsi : 0.06s CPU 0.08s WALL ( 1380 calls) General routines calbec : 0.18s CPU 0.15s WALL ( 1716 calls) fft : 0.04s CPU 0.03s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 2.63s CPU 2.79s WALL ( 86632 calls) interpolate : 0.02s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 1.36s CPU 1.60s WALL ( 86924 calls) PWSCF : 7.05s CPU 8.22s WALL This run was terminated on: 13:45: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=