Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:22 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 8 9194 2080 298 Max 87 33 9 9209 2111 317 Sum 3115 1159 313 331185 75211 11127 bravais-lattice index = 14 lattice parameter (alat) = 7.2188 a.u. unit-cell volume = 763.0972 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 7.218753 celldm(2)= 1.000000 celldm(3)= 2.342408 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 2.342408 ) 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 0.426911 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 PseudoPot. # 3 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 As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) Be 4.00 9.01220 Be( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1712042 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1712042 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1712042 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1712042 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1712042 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1712042 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1712042 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1712042 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1712042 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1712042 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1712042 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1712042 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1423037), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1423037), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1423037), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1423037), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1423037), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1423037), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1423037), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1423037), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1423037), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1423037), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 331185 G-vectors FFT dimensions: ( 72, 72, 160) Smooth grid: 75211 G-vectors FFT dimensions: ( 45, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 540, 44) NL pseudopotentials 0.35 Mb ( 270, 84) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9203) G-vector shells 0.03 Mb ( 4231) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 540, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.11 Mb ( 84, 2, 44) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 35.98665, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 3.0 total cpu time spent up to now is 7.8 secs total energy = -294.59527414 Ry Harris-Foulkes estimate = -294.68918738 Ry estimated scf accuracy < 0.17300073 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.7 secs total energy = -294.62552475 Ry Harris-Foulkes estimate = -294.63152169 Ry estimated scf accuracy < 0.01148968 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13.6 secs total energy = -294.62831562 Ry Harris-Foulkes estimate = -294.62857707 Ry estimated scf accuracy < 0.00110289 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 3.8 total cpu time spent up to now is 16.5 secs total energy = -294.62849418 Ry Harris-Foulkes estimate = -294.62848817 Ry estimated scf accuracy < 0.00004193 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19.3 secs total energy = -294.62850507 Ry Harris-Foulkes estimate = -294.62850505 Ry estimated scf accuracy < 0.00000103 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 3.0 total cpu time spent up to now is 22.3 secs total energy = -294.62850544 Ry Harris-Foulkes estimate = -294.62850539 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 25.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9427 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3509 -47.3509 -47.3509 -47.3509 -19.3986 -19.3986 -19.3969 -19.3969 -19.2210 -19.2210 -19.2197 -19.2197 -19.2195 -19.2195 -19.2171 -19.2171 -6.6166 -6.6166 -6.3757 -6.3757 0.4764 0.4764 2.5265 2.5265 4.1817 4.1817 4.3082 4.3082 4.3581 4.3581 4.4855 4.4855 5.7957 5.7957 8.2665 8.2665 9.2228 9.2228 9.2413 9.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9426 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3509 -47.3509 -47.3509 -47.3509 -19.3981 -19.3981 -19.3973 -19.3973 -19.2200 -19.2200 -19.2197 -19.2197 -19.2195 -19.2195 -19.2181 -19.2181 -6.5599 -6.5599 -6.4397 -6.4397 0.8482 0.8482 1.7973 1.7973 4.2114 4.2114 4.2734 4.2734 4.3890 4.3890 4.4527 4.4527 6.8803 6.8803 8.1319 8.1319 9.1893 9.1893 9.2736 9.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0000 ( 9428 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3508 -47.3508 -47.3507 -47.3507 -19.3997 -19.3997 -19.3982 -19.3982 -19.2222 -19.2222 -19.2221 -19.2221 -19.2205 -19.2205 -19.2173 -19.2173 -6.4828 -6.4828 -6.2548 -6.2548 0.6744 0.6744 2.6813 2.6813 3.2606 3.2606 3.3295 3.3295 3.9485 3.9485 4.0689 4.0689 6.2296 6.2296 8.4559 8.4559 8.8622 8.8622 9.8829 9.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9410 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3508 -47.3508 -47.3507 -47.3507 -19.3993 -19.3993 -19.3986 -19.3986 -19.2221 -19.2221 -19.2220 -19.2220 -19.2198 -19.2198 -19.2182 -19.2182 -6.4289 -6.4289 -6.3152 -6.3152 1.0351 1.0351 1.9556 1.9556 3.2974 3.2974 3.3546 3.3546 3.9777 3.9777 4.0377 4.0377 7.2695 7.2695 8.4140 8.4140 8.8468 8.8468 9.5767 9.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 9410 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3504 -47.3504 -47.3504 -47.3504 -19.4026 -19.4026 -19.4015 -19.4015 -19.2280 -19.2280 -19.2278 -19.2278 -19.2203 -19.2203 -19.2174 -19.2174 -6.1143 -6.1143 -5.9260 -5.9260 1.2469 1.2469 1.5861 1.5861 1.6850 1.6850 3.1273 3.1273 3.3414 3.3414 3.4616 3.4616 6.8419 6.8419 7.9454 7.9454 7.9861 7.9861 8.6167 8.6167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9395 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3504 -47.3504 -47.3504 -47.3504 -19.4023 -19.4023 -19.4017 -19.4017 -19.2279 -19.2279 -19.2278 -19.2278 -19.2196 -19.2196 -19.2181 -19.2181 -6.0694 -6.0694 -5.9753 -5.9753 1.4176 1.4176 1.5897 1.5897 1.8210 1.8210 2.5644 2.5644 3.3666 3.3666 3.4238 3.4238 7.5746 7.5746 7.9902 7.9902 8.1711 8.1711 8.7324 8.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 9394 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3501 -47.3501 -47.3501 -47.3501 -19.4057 -19.4057 -19.4049 -19.4049 -19.2338 -19.2338 -19.2334 -19.2334 -19.2200 -19.2200 -19.2173 -19.2173 -5.6429 -5.6429 -5.5254 -5.5254 0.2218 0.2218 0.3627 0.3627 2.1279 2.1279 2.8804 2.8804 2.9766 2.9766 3.6961 3.6961 6.3588 6.3588 7.3546 7.3547 7.5345 7.5345 7.9417 7.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9397 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3501 -47.3501 -47.3501 -47.3501 -19.4055 -19.4055 -19.4051 -19.4051 -19.2337 -19.2337 -19.2335 -19.2335 -19.2193 -19.2193 -19.2180 -19.2180 -5.6143 -5.6143 -5.5555 -5.5555 0.2406 0.2406 0.3109 0.3109 2.4646 2.4646 2.9064 2.9064 2.9453 2.9453 3.2513 3.2513 6.4613 6.4613 7.2361 7.2361 7.6115 7.6115 7.6788 7.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 9372 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3500 -47.3500 -47.3499 -47.3499 -19.4070 -19.4070 -19.4064 -19.4064 -19.2361 -19.2361 -19.2357 -19.2357 -19.2198 -19.2198 -19.2173 -19.2173 -5.3812 -5.3812 -5.3419 -5.3419 -0.3242 -0.3242 -0.1649 -0.1649 2.6872 2.6872 2.8102 2.8102 2.8491 2.8491 3.7627 3.7627 5.7754 5.7754 7.1487 7.1487 7.3772 7.3772 7.4832 7.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9392 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3500 -47.3500 -47.3499 -47.3499 -19.4069 -19.4069 -19.4066 -19.4066 -19.2360 -19.2360 -19.2358 -19.2358 -19.2192 -19.2192 -19.2180 -19.2180 -5.3713 -5.3713 -5.3517 -5.3517 -0.2972 -0.2972 -0.2180 -0.2180 2.7277 2.7277 2.7834 2.7834 3.1045 3.1045 3.6142 3.6142 5.7078 5.7078 6.4076 6.4076 7.4723 7.4723 7.5921 7.5921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.0000 ( 9389 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3505 -47.3505 -47.3505 -47.3505 -19.4017 -19.4017 -19.4005 -19.4005 -19.2262 -19.2262 -19.2260 -19.2260 -19.2205 -19.2205 -19.2175 -19.2175 -6.2306 -6.2306 -6.0288 -6.0288 1.0615 1.0615 2.1675 2.1675 2.1898 2.1898 2.9925 2.9925 3.2744 3.2744 3.3985 3.3985 6.7488 6.7488 8.5804 8.5804 8.9833 8.9833 9.0228 9.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9407 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3505 -47.3505 -47.3505 -47.3505 -19.4014 -19.4014 -19.4008 -19.4008 -19.2261 -19.2261 -19.2260 -19.2260 -19.2198 -19.2198 -19.2183 -19.2183 -6.1826 -6.1826 -6.0819 -6.0819 1.3771 1.3771 2.0130 2.0130 2.2335 2.2335 2.5221 2.5221 3.3005 3.3005 3.3634 3.3634 7.6988 7.6988 8.8456 8.8456 8.9495 8.9495 9.1036 9.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 9400 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3502 -47.3502 -47.3502 -47.3502 -19.4047 -19.4047 -19.4038 -19.4038 -19.2318 -19.2318 -19.2314 -19.2314 -19.2205 -19.2205 -19.2177 -19.2177 -5.8014 -5.8014 -5.6535 -5.6535 0.8396 0.8396 0.9276 0.9276 1.7997 1.7997 2.5217 2.5217 2.6419 2.6419 3.5305 3.5305 7.0367 7.0367 7.5175 7.5175 8.4958 8.4958 8.6686 8.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9389 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3502 -47.3502 -47.3502 -47.3502 -19.4045 -19.4045 -19.4040 -19.4040 -19.2317 -19.2317 -19.2315 -19.2315 -19.2198 -19.2198 -19.2184 -19.2184 -5.7658 -5.7658 -5.6918 -5.6918 0.8359 0.8359 0.8819 0.8819 2.1636 2.1636 2.5522 2.5522 2.6043 2.6043 3.0181 3.0181 7.1175 7.1175 7.8695 7.8695 8.4897 8.4897 8.7311 8.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.0000 ( 9393 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3500 -47.3500 -47.3499 -47.3499 -19.4069 -19.4069 -19.4063 -19.4063 -19.2358 -19.2358 -19.2352 -19.2352 -19.2204 -19.2204 -19.2178 -19.2178 -5.4039 -5.4039 -5.3381 -5.3381 -0.0769 -0.0769 0.0655 0.0655 2.1191 2.1191 2.2558 2.2558 2.7162 2.7162 3.8531 3.8531 5.9950 5.9950 7.3036 7.3036 8.1933 8.1934 8.3919 8.3919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9395 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3500 -47.3500 -47.3499 -47.3499 -19.4067 -19.4067 -19.4064 -19.4064 -19.2356 -19.2356 -19.2353 -19.2353 -19.2198 -19.2198 -19.2185 -19.2185 -5.3876 -5.3876 -5.3546 -5.3546 -0.0541 -0.0541 0.0169 0.0169 2.1445 2.1445 2.2174 2.2174 3.0187 3.0187 3.6168 3.6168 5.9626 5.9626 6.6322 6.6322 8.4714 8.4714 8.5356 8.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 9388 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3500 -47.3500 -47.3499 -47.3499 -19.4067 -19.4067 -19.4062 -19.4062 -19.2354 -19.2354 -19.2347 -19.2347 -19.2210 -19.2210 -19.2184 -19.2184 -5.4222 -5.4222 -5.3383 -5.3383 0.3455 0.3455 0.3951 0.3951 1.4697 1.4697 1.6277 1.6277 2.6238 2.6238 3.9148 3.9148 6.3136 6.3136 7.4498 7.4498 8.5328 8.5328 9.0574 9.0574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1423 ( 9395 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3500 -47.3500 -47.3499 -47.3499 -19.4066 -19.4066 -19.4063 -19.4063 -19.2352 -19.2352 -19.2348 -19.2348 -19.2204 -19.2204 -19.2191 -19.2191 -5.4015 -5.4015 -5.3596 -5.3596 0.3436 0.3436 0.3727 0.3727 1.4973 1.4973 1.5835 1.5835 2.9441 2.9441 3.6054 3.6054 6.2779 6.2779 6.8828 6.8828 9.4007 9.4007 9.5914 9.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 9356 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3499 -47.3499 -47.3498 -47.3498 -19.4075 -19.4075 -19.4071 -19.4071 -19.2367 -19.2367 -19.2359 -19.2359 -19.2213 -19.2213 -19.2187 -19.2187 -5.2247 -5.2247 -5.2021 -5.2021 0.1305 0.1305 0.2413 0.2413 1.0256 1.0256 1.2171 1.2171 3.3039 3.3039 3.8117 3.8117 6.2091 6.2091 6.8051 6.8051 8.5267 8.5267 9.3480 9.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.1423 ( 9377 PWs) bands (ev): -95.4500 -95.4500 -95.4500 -95.4500 -47.3499 -47.3499 -47.3498 -47.3498 -19.4075 -19.4075 -19.4072 -19.4072 -19.2366 -19.2366 -19.2361 -19.2361 -19.2207 -19.2207 -19.2194 -19.2194 -5.2190 -5.2190 -5.2076 -5.2076 0.1467 0.1467 0.2064 0.2064 1.0601 1.0601 1.1641 1.1641 3.5378 3.5378 3.8319 3.8319 5.9266 5.9266 6.2576 6.2576 8.9244 8.9244 9.9696 9.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.0527 ev ! total energy = -294.62850547 Ry Harris-Foulkes estimate = -294.62850547 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -201.89222763 Ry hartree contribution = 102.74623932 Ry xc contribution = -64.14564578 Ry ewald contribution = -131.33687138 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaBeAs.save init_run : 1.51s CPU 1.62s WALL ( 1 calls) electrons : 22.25s CPU 22.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.96s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 18.04s CPU 18.30s WALL ( 8 calls) sum_band : 3.60s CPU 3.65s WALL ( 8 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.12s CPU 0.13s WALL ( 8 calls) newd : 0.36s CPU 0.40s WALL ( 8 calls) mix_rho : 0.06s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 340 calls) cegterg : 17.58s CPU 17.74s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.08s WALL ( 160 calls) addusdens : 0.50s CPU 0.50s WALL ( 8 calls) Called by *egterg: h_psi : 13.18s CPU 13.39s WALL ( 689 calls) s_psi : 0.29s CPU 0.29s WALL ( 689 calls) g_psi : 0.03s CPU 0.04s WALL ( 509 calls) cdiaghg : 2.80s CPU 2.80s WALL ( 649 calls) cegterg:over : 0.54s CPU 0.58s WALL ( 509 calls) cegterg:upda : 0.59s CPU 0.59s WALL ( 509 calls) cegterg:last : 0.18s CPU 0.18s WALL ( 160 calls) cdiaghg:chol : 0.16s CPU 0.18s WALL ( 649 calls) cdiaghg:inve : 0.07s CPU 0.08s WALL ( 649 calls) cdiaghg:para : 0.20s CPU 0.17s WALL ( 1298 calls) Called by h_psi: h_psi:vloc : 12.24s CPU 12.45s WALL ( 689 calls) h_psi:vnl : 0.84s CPU 0.87s WALL ( 689 calls) add_vuspsi : 0.30s CPU 0.32s WALL ( 689 calls) General routines calbec : 0.70s CPU 0.72s WALL ( 849 calls) fft : 0.29s CPU 0.28s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 12.92s CPU 13.08s WALL ( 90440 calls) interpolate : 0.09s CPU 0.09s WALL ( 64 calls) Parallel routines fft_scatter : 3.88s CPU 4.01s WALL ( 90746 calls) PWSCF : 26.11s CPU 27.37s WALL This run was terminated on: 20:35:50 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=