Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:45:44 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 33 22 6 2113 1124 173 Max 34 23 8 2122 1150 179 Sum 1189 793 235 76151 41057 6299 bravais-lattice index = 14 lattice parameter (alat) = 7.8991 a.u. unit-cell volume = 974.1550 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 7.899055 celldm(2)= 1.000000 celldm(3)= 2.282297 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 2.282297 ) 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 0.438155 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( -1.1411483 ) 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 ) ( 1.1411483 ) 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 ) ( -1.1411483 ) 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 ) ( -1.1411483 ) 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 ) ( 1.1411483 ) 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 ) ( 1.1411483 ) 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 ) ( 1.1411483 ) 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 ) ( -1.1411483 ) 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 ) ( 1.1411483 ) 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 ) ( 1.1411483 ) 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 ) ( -1.1411483 ) 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 ) ( -1.1411483 ) 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 0.1460517), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1460517), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1460517), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1460517), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1460517), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1460517), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1460517), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1460517), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1460517), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1460517), 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: 76151 G-vectors FFT dimensions: ( 45, 45, 96) Smooth grid: 41057 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 314, 62) NL pseudopotentials 0.39 Mb ( 157, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2115) G-vector shells 0.01 Mb ( 969) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 314, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 51.96172, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 47.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 4.8 total cpu time spent up to now is 10.6 secs total energy = -404.93588211 Ry Harris-Foulkes estimate = -404.99118110 Ry estimated scf accuracy < 0.09569947 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 3.3 total cpu time spent up to now is 13.8 secs total energy = -404.95618636 Ry Harris-Foulkes estimate = -404.96956524 Ry estimated scf accuracy < 0.02402933 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 2.2 total cpu time spent up to now is 16.6 secs total energy = -404.96210849 Ry Harris-Foulkes estimate = -404.96220817 Ry estimated scf accuracy < 0.00082506 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 4.5 total cpu time spent up to now is 20.1 secs total energy = -404.96221095 Ry Harris-Foulkes estimate = -404.96226746 Ry estimated scf accuracy < 0.00011053 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23.2 secs total energy = -404.96222790 Ry Harris-Foulkes estimate = -404.96230025 Ry estimated scf accuracy < 0.00022583 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -404.96226447 Ry Harris-Foulkes estimate = -404.96226369 Ry estimated scf accuracy < 0.00000097 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 3.5 total cpu time spent up to now is 29.3 secs total energy = -404.96226494 Ry Harris-Foulkes estimate = -404.96226491 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 2.4 total cpu time spent up to now is 32.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5169 PWs) bands (ev): -24.0320 -24.0320 -24.0299 -24.0299 -7.9856 -7.9856 -7.6954 -7.6954 -7.5628 -7.5628 -7.4425 -7.4425 -7.4133 -7.4133 -7.4079 -7.4079 -6.8238 -6.8238 -6.2843 -6.2843 2.4932 2.4932 2.5549 2.5549 2.5848 2.5848 2.6120 2.6120 2.7264 2.7264 3.9509 3.9509 3.9964 3.9964 4.1339 4.1339 4.2692 4.2692 4.3013 4.3013 4.3400 4.3400 4.4123 4.4123 6.5067 6.5067 6.5237 6.5237 6.6150 6.6150 6.6424 6.6424 6.8843 6.8843 7.7735 7.7735 9.2846 9.2846 10.3844 10.3844 10.8773 10.8780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1461 ( 5163 PWs) bands (ev): -24.0315 -24.0315 -24.0305 -24.0305 -7.9168 -7.9168 -7.7643 -7.7643 -7.5568 -7.5568 -7.5172 -7.5172 -7.4119 -7.4119 -7.4092 -7.4092 -6.6489 -6.6489 -6.3924 -6.3924 2.5263 2.5263 2.5674 2.5674 2.5691 2.5691 2.5977 2.5977 2.9273 2.9273 3.4614 3.4614 4.1071 4.1071 4.1281 4.1281 4.3106 4.3106 4.3302 4.3302 4.3554 4.3554 4.4034 4.4034 6.5318 6.5318 6.5520 6.5520 6.5848 6.5848 6.6113 6.6113 7.2188 7.2188 7.6507 7.6507 9.4279 9.4279 9.9576 9.9576 11.0656 11.0658 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5159 PWs) bands (ev): -24.0299 -24.0299 -24.0280 -24.0280 -7.9418 -7.9418 -7.7151 -7.7151 -7.5747 -7.5747 -7.4716 -7.4716 -7.4329 -7.4329 -7.4253 -7.4253 -6.7142 -6.7142 -6.2872 -6.2872 2.3783 2.3783 2.3876 2.3876 2.5849 2.5849 2.6499 2.6499 2.7988 2.7988 3.7331 3.7331 4.0533 4.0533 4.1528 4.1528 4.2854 4.2854 4.3634 4.3634 4.4309 4.4309 4.5137 4.5137 5.7206 5.7206 5.7817 5.7817 6.2738 6.2738 6.3226 6.3226 7.7505 7.7505 8.5722 8.5722 9.5678 9.5678 10.3304 10.3304 10.8417 10.8417 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1461 ( 5151 PWs) bands (ev): -24.0294 -24.0294 -24.0284 -24.0284 -7.8843 -7.8843 -7.7654 -7.7654 -7.5679 -7.5679 -7.5283 -7.5283 -7.4309 -7.4309 -7.4271 -7.4271 -6.5835 -6.5835 -6.3765 -6.3765 2.3688 2.3688 2.3773 2.3773 2.6050 2.6050 2.6359 2.6359 2.9941 2.9941 3.4343 3.4343 4.1124 4.1124 4.1451 4.1451 4.3094 4.3094 4.3460 4.3460 4.4492 4.4492 4.4881 4.4881 5.7618 5.7618 5.7871 5.7871 6.2857 6.2857 6.3100 6.3100 8.0208 8.0208 8.4512 8.4512 9.5858 9.5858 9.9148 9.9148 10.8931 10.8931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5141 PWs) bands (ev): -24.0248 -24.0248 -24.0231 -24.0231 -7.8506 -7.8506 -7.7727 -7.7727 -7.5950 -7.5950 -7.5276 -7.5276 -7.4592 -7.4592 -7.4367 -7.4367 -6.4931 -6.4931 -6.2862 -6.2862 1.8813 1.8813 2.0097 2.0097 2.7342 2.7342 2.7899 2.7899 2.9708 2.9708 3.4880 3.4880 4.1060 4.1060 4.1710 4.1710 4.2950 4.2950 4.3708 4.3708 4.6113 4.6113 4.8523 4.8523 4.9089 4.9089 4.9884 4.9884 5.7075 5.7075 5.7471 5.7471 8.5038 8.5038 8.9118 8.9118 9.5447 9.5447 10.1600 10.1600 10.2981 10.2981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1461 ( 5139 PWs) bands (ev): -24.0244 -24.0244 -24.0235 -24.0235 -7.8254 -7.8254 -7.7858 -7.7858 -7.5840 -7.5840 -7.5482 -7.5482 -7.4594 -7.4594 -7.4517 -7.4517 -6.4344 -6.4344 -6.3320 -6.3320 1.9023 1.9023 1.9636 1.9636 2.7506 2.7506 2.7780 2.7780 3.1006 3.1006 3.3535 3.3535 4.1348 4.1348 4.1634 4.1634 4.3139 4.3139 4.3513 4.3513 4.6649 4.6649 4.7760 4.7760 4.9455 4.9455 4.9817 4.9817 5.7172 5.7172 5.7371 5.7371 8.6761 8.6761 8.9345 8.9345 9.3516 9.3516 9.5206 9.5206 10.8929 10.8929 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5115 PWs) bands (ev): -24.0197 -24.0197 -24.0181 -24.0181 -7.8568 -7.8568 -7.7878 -7.7878 -7.5815 -7.5815 -7.5462 -7.5462 -7.4764 -7.4764 -7.4351 -7.4351 -6.3646 -6.3646 -6.2080 -6.2080 1.3753 1.3753 1.6236 1.6236 2.9217 2.9217 2.9727 2.9727 3.1015 3.1015 3.3318 3.3318 4.1417 4.1417 4.1680 4.1680 4.2861 4.2861 4.3365 4.3365 4.4553 4.4553 4.4795 4.4795 4.9866 4.9866 5.1446 5.1446 5.1833 5.1833 5.2500 5.2500 8.5648 8.5648 8.6854 8.6854 9.0428 9.0428 9.8216 9.8216 10.6508 10.6508 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1461 ( 5136 PWs) bands (ev): -24.0193 -24.0193 -24.0185 -24.0185 -7.8373 -7.8373 -7.8023 -7.8023 -7.5737 -7.5737 -7.5554 -7.5554 -7.4709 -7.4709 -7.4509 -7.4509 -6.3220 -6.3220 -6.2441 -6.2441 1.4309 1.4309 1.5540 1.5540 2.9360 2.9360 2.9614 2.9614 3.1620 3.1620 3.2760 3.2760 4.1527 4.1527 4.1652 4.1652 4.2984 4.2984 4.3237 4.3237 4.4617 4.4617 4.4736 4.4736 5.0400 5.0400 5.1263 5.1263 5.1897 5.1897 5.2285 5.2285 8.5943 8.5943 8.7603 8.7603 8.9935 8.9935 9.1978 9.1978 11.4036 11.4036 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5126 PWs) bands (ev): -24.0176 -24.0176 -24.0161 -24.0161 -7.8828 -7.8828 -7.7910 -7.7910 -7.5768 -7.5768 -7.5406 -7.5406 -7.4685 -7.4685 -7.4334 -7.4334 -6.3550 -6.3550 -6.1324 -6.1324 1.1645 1.1645 1.4629 1.4629 3.0155 3.0155 3.0708 3.0708 3.1329 3.1329 3.2919 3.2919 4.1486 4.1486 4.1728 4.1728 4.2036 4.2036 4.2549 4.2549 4.3741 4.3741 4.3978 4.3978 4.9343 4.9343 5.0334 5.0334 5.2278 5.2278 5.2753 5.2753 8.1347 8.1347 8.5777 8.5777 9.2305 9.2305 9.6962 9.6962 10.7243 10.7243 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1461 ( 5112 PWs) bands (ev): -24.0172 -24.0172 -24.0165 -24.0165 -7.8576 -7.8576 -7.8109 -7.8109 -7.5709 -7.5709 -7.5529 -7.5529 -7.4634 -7.4634 -7.4463 -7.4463 -6.2948 -6.2948 -6.1841 -6.1841 1.2347 1.2347 1.3833 1.3833 3.0312 3.0312 3.0581 3.0581 3.1741 3.1741 3.2531 3.2531 4.1559 4.1559 4.1678 4.1678 4.2171 4.2171 4.2427 4.2427 4.3814 4.3814 4.3930 4.3930 4.9587 4.9587 5.0082 5.0082 5.2493 5.2493 5.2743 5.2743 8.2713 8.2713 8.6280 8.6280 9.0326 9.0326 9.0947 9.0947 11.7818 11.7818 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5145 PWs) bands (ev): -24.0263 -24.0263 -24.0245 -24.0245 -7.8724 -7.8724 -7.7548 -7.7548 -7.5909 -7.5909 -7.5156 -7.5156 -7.4518 -7.4518 -7.4388 -7.4388 -6.5508 -6.5508 -6.2900 -6.2900 2.0471 2.0471 2.1414 2.1414 2.6709 2.6709 2.7284 2.7284 2.9236 2.9236 3.5467 3.5467 4.0865 4.0865 4.1737 4.1737 4.2895 4.2895 4.3698 4.3698 4.5461 4.5461 4.7714 4.7714 5.1452 5.1452 5.1700 5.1700 5.7713 5.7713 5.8070 5.8070 8.4134 8.4134 9.3061 9.3061 9.9717 9.9717 10.0061 10.0061 10.1171 10.1171 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1461 ( 5149 PWs) bands (ev): -24.0258 -24.0258 -24.0249 -24.0249 -7.8377 -7.8377 -7.7769 -7.7769 -7.5814 -7.5814 -7.5427 -7.5427 -7.4531 -7.4531 -7.4505 -7.4505 -6.4758 -6.4758 -6.3472 -6.3472 2.0568 2.0568 2.1063 2.1063 2.6817 2.6817 2.7170 2.7170 3.0774 3.0774 3.3789 3.3789 4.1197 4.1197 4.1658 4.1658 4.3115 4.3115 4.3507 4.3507 4.5928 4.5928 4.7024 4.7024 5.1587 5.1587 5.1859 5.1859 5.7758 5.7758 5.8053 5.8053 8.6418 8.6418 9.1655 9.1655 9.6524 9.6524 9.6984 9.6984 10.4818 10.4818 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5137 PWs) bands (ev): -24.0212 -24.0212 -24.0196 -24.0196 -7.8254 -7.8254 -7.7937 -7.7937 -7.5900 -7.5900 -7.5468 -7.5468 -7.4819 -7.4819 -7.4420 -7.4420 -6.3587 -6.3587 -6.2702 -6.2702 1.6070 1.6070 1.7852 1.7852 2.7911 2.7911 2.8566 2.8566 3.0754 3.0754 3.3663 3.3663 4.1084 4.1084 4.1878 4.1878 4.2878 4.2878 4.3529 4.3529 4.5628 4.5628 4.6350 4.6350 4.8557 4.8557 5.0864 5.0864 5.1567 5.1567 5.2277 5.2277 9.0499 9.0499 9.1151 9.1151 9.4401 9.4401 9.7067 9.7067 10.9090 10.9090 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1461 ( 5146 PWs) bands (ev): -24.0208 -24.0208 -24.0200 -24.0200 -7.8173 -7.8173 -7.7960 -7.7960 -7.5822 -7.5822 -7.5509 -7.5509 -7.4788 -7.4788 -7.4595 -7.4595 -6.3341 -6.3341 -6.2899 -6.2899 1.6423 1.6423 1.7370 1.7370 2.7943 2.7943 2.8408 2.8408 3.1587 3.1587 3.2996 3.2996 4.1186 4.1186 4.1837 4.1837 4.3070 4.3070 4.3391 4.3391 4.5662 4.5662 4.6322 4.6322 4.9136 4.9136 5.0351 5.0351 5.1649 5.1649 5.2300 5.2300 8.8795 8.8795 9.1192 9.1192 9.4466 9.4466 9.5563 9.5563 11.1655 11.1655 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5122 PWs) bands (ev): -24.0176 -24.0176 -24.0161 -24.0161 -7.8625 -7.8625 -7.7875 -7.7875 -7.5858 -7.5858 -7.5430 -7.5430 -7.4823 -7.4823 -7.4426 -7.4426 -6.3195 -6.3195 -6.1606 -6.1606 1.2994 1.2994 1.5310 1.5310 2.8920 2.8920 2.9598 2.9598 3.1474 3.1474 3.2800 3.2800 4.1114 4.1114 4.1662 4.1662 4.1931 4.1931 4.2713 4.2713 4.3757 4.3757 4.3846 4.3846 4.7762 4.7762 4.8841 4.8841 5.1990 5.1990 5.3044 5.3044 8.3665 8.3665 9.2127 9.2127 9.4687 9.4687 9.6206 9.6206 10.9897 10.9897 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1461 ( 5113 PWs) bands (ev): -24.0172 -24.0172 -24.0165 -24.0165 -7.8439 -7.8439 -7.8021 -7.8021 -7.5834 -7.5834 -7.5490 -7.5490 -7.4754 -7.4754 -7.4552 -7.4552 -6.2771 -6.2771 -6.1978 -6.1978 1.3524 1.3524 1.4747 1.4747 2.8906 2.8906 2.9455 2.9455 3.1879 3.1879 3.2538 3.2538 4.1114 4.1114 4.1756 4.1756 4.1904 4.1904 4.2682 4.2682 4.3782 4.3782 4.3838 4.3838 4.7770 4.7770 4.8816 4.8816 5.2326 5.2326 5.2966 5.2966 8.4308 8.4308 8.8119 8.8119 9.5006 9.5006 9.6156 9.6156 11.5758 11.5758 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5113 PWs) bands (ev): -24.0176 -24.0176 -24.0161 -24.0161 -7.8369 -7.8369 -7.7862 -7.7862 -7.6011 -7.6011 -7.5406 -7.5406 -7.4993 -7.4993 -7.4497 -7.4497 -6.2569 -6.2569 -6.2162 -6.2162 1.4681 1.4681 1.6168 1.6168 2.6833 2.6833 2.8620 2.8620 3.1704 3.1704 3.2649 3.2649 4.0834 4.0834 4.1363 4.1363 4.1998 4.1998 4.2896 4.2896 4.3630 4.3630 4.3817 4.3817 4.6298 4.6298 4.7908 4.7908 5.1767 5.1767 5.3288 5.3288 8.7454 8.7454 9.1182 9.1182 9.8378 9.8378 10.2004 10.2004 11.6011 11.6011 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1461 ( 5119 PWs) bands (ev): -24.0172 -24.0172 -24.0165 -24.0165 -7.8292 -7.8292 -7.7915 -7.7915 -7.5983 -7.5983 -7.5439 -7.5439 -7.4899 -7.4899 -7.4630 -7.4630 -6.2461 -6.2461 -6.2250 -6.2250 1.4920 1.4920 1.5955 1.5955 2.6999 2.6999 2.8203 2.8203 3.2003 3.2003 3.2521 3.2521 4.0818 4.0818 4.1477 4.1477 4.1929 4.1929 4.2912 4.2912 4.3628 4.3628 4.3803 4.3803 4.6299 4.6299 4.7881 4.7881 5.2222 5.2222 5.3128 5.3128 8.6549 8.6549 8.8150 8.8150 10.1280 10.1280 10.4118 10.4118 11.7220 11.7223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5124 PWs) bands (ev): -24.0161 -24.0161 -24.0147 -24.0147 -7.8398 -7.8398 -7.7842 -7.7842 -7.6184 -7.6184 -7.5431 -7.5431 -7.4885 -7.4885 -7.4534 -7.4534 -6.2389 -6.2389 -6.1672 -6.1672 1.4453 1.4453 1.5738 1.5738 2.5488 2.5488 2.8379 2.8379 3.1899 3.1899 3.2460 3.2460 4.0050 4.0050 4.0702 4.0702 4.1899 4.1899 4.2115 4.2115 4.3101 4.3101 4.3706 4.3706 4.4951 4.4951 4.6613 4.6613 5.3484 5.3484 5.4181 5.4181 8.5574 8.5574 8.9781 8.9781 10.1397 10.1397 10.2903 10.2903 11.7648 11.7648 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1461 ( 5111 PWs) bands (ev): -24.0157 -24.0157 -24.0150 -24.0150 -7.8330 -7.8330 -7.7888 -7.7888 -7.6137 -7.6137 -7.5493 -7.5493 -7.4823 -7.4823 -7.4623 -7.4623 -6.2203 -6.2203 -6.1839 -6.1839 1.4548 1.4548 1.5691 1.5691 2.5929 2.5929 2.7793 2.7793 3.1951 3.1951 3.2422 3.2422 3.9984 3.9984 4.0847 4.0847 4.1735 4.1735 4.2194 4.2194 4.3102 4.3102 4.3709 4.3709 4.4954 4.4954 4.6609 4.6609 5.3661 5.3661 5.4295 5.4295 8.5189 8.5189 8.6941 8.6941 10.4729 10.4729 10.5658 10.5658 11.7401 11.7401 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7655 ev ! total energy = -404.96226495 Ry Harris-Foulkes estimate = -404.96226495 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -167.39549516 Ry hartree contribution = 123.92406532 Ry xc contribution = -124.90631439 Ry ewald contribution = -236.58452069 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 8 iterations Writing output data file KCuSe.save init_run : 1.37s CPU 1.47s WALL ( 1 calls) electrons : 27.93s CPU 28.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.04s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 23.07s CPU 23.46s WALL ( 9 calls) sum_band : 4.10s CPU 4.14s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.74s CPU 0.76s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 380 calls) cegterg : 21.86s CPU 22.12s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.81s WALL ( 180 calls) addusdens : 0.53s CPU 0.54s WALL ( 9 calls) Called by *egterg: h_psi : 14.23s CPU 14.46s WALL ( 804 calls) s_psi : 0.95s CPU 0.99s WALL ( 804 calls) g_psi : 0.05s CPU 0.03s WALL ( 604 calls) cdiaghg : 5.29s CPU 5.36s WALL ( 764 calls) cegterg:over : 0.76s CPU 0.77s WALL ( 604 calls) cegterg:upda : 0.63s CPU 0.63s WALL ( 604 calls) cegterg:last : 0.20s CPU 0.22s WALL ( 180 calls) cdiaghg:chol : 0.29s CPU 0.31s WALL ( 764 calls) cdiaghg:inve : 0.19s CPU 0.20s WALL ( 764 calls) cdiaghg:para : 0.40s CPU 0.32s WALL ( 1528 calls) Called by h_psi: h_psi:vloc : 12.02s CPU 12.23s WALL ( 804 calls) h_psi:vnl : 2.16s CPU 2.18s WALL ( 804 calls) add_vuspsi : 1.09s CPU 1.15s WALL ( 804 calls) General routines calbec : 1.43s CPU 1.37s WALL ( 984 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 13.32s CPU 13.51s WALL ( 145196 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.84s CPU 4.91s WALL ( 145541 calls) PWSCF : 32.45s CPU 34.42s WALL This run was terminated on: 17:46:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=