Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:47 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 25 15 4 2711 1285 196 Max 26 16 5 2738 1322 221 Sum 925 559 163 98127 46919 7513 bravais-lattice index = 14 lattice parameter (alat) = 6.3948 a.u. unit-cell volume = 981.7885 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 6.394833 celldm(2)= 1.000000 celldm(3)= 4.335106 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 4.335106 ) 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 0.230675 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) Pb 14.00 207.20000 Pb( 1.00) C 4.00 12.01070 C( 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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 ) ( -2.1675532 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0768916), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0768916), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0768916), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0768916), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0768916), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0768916), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0768916), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0768916), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0768916), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0768916), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0768916), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0768916), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0768916), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0768916), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 98127 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 46919 G-vectors FFT dimensions: ( 30, 30, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 340, 62) NL pseudopotentials 0.42 Mb ( 170, 160) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2736) G-vector shells 0.01 Mb ( 1317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 340, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.30 Mb ( 160, 2, 62) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 51.98920, renormalised to 52.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 35.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.1 secs total energy = -332.25059988 Ry Harris-Foulkes estimate = -334.99219196 Ry estimated scf accuracy < 3.24121005 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-03, avg # of iterations = 5.6 total cpu time spent up to now is 15.0 secs total energy = -328.81612044 Ry Harris-Foulkes estimate = -339.67407981 Ry estimated scf accuracy < 41.11813862 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-03, avg # of iterations = 5.4 total cpu time spent up to now is 21.7 secs total energy = -334.31523974 Ry Harris-Foulkes estimate = -334.50593066 Ry estimated scf accuracy < 0.59798684 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.7 total cpu time spent up to now is 25.6 secs total energy = -334.38643406 Ry Harris-Foulkes estimate = -334.39804522 Ry estimated scf accuracy < 0.06124964 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 5.9 total cpu time spent up to now is 31.3 secs total energy = -334.39109201 Ry Harris-Foulkes estimate = -334.39840179 Ry estimated scf accuracy < 0.02163713 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 3.9 total cpu time spent up to now is 35.7 secs total energy = -334.39407250 Ry Harris-Foulkes estimate = -334.39471410 Ry estimated scf accuracy < 0.00169969 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 8.4 total cpu time spent up to now is 43.5 secs total energy = -334.39453359 Ry Harris-Foulkes estimate = -334.39467070 Ry estimated scf accuracy < 0.00036088 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-07, avg # of iterations = 3.2 total cpu time spent up to now is 48.2 secs total energy = -334.39460470 Ry Harris-Foulkes estimate = -334.39460680 Ry estimated scf accuracy < 0.00000763 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.9 total cpu time spent up to now is 54.0 secs total energy = -334.39460860 Ry Harris-Foulkes estimate = -334.39460933 Ry estimated scf accuracy < 0.00000236 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-09, avg # of iterations = 2.4 total cpu time spent up to now is 57.7 secs total energy = -334.39460864 Ry Harris-Foulkes estimate = -334.39460885 Ry estimated scf accuracy < 0.00000055 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.5 total cpu time spent up to now is 62.2 secs total energy = -334.39460874 Ry Harris-Foulkes estimate = -334.39460875 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 4.8 total cpu time spent up to now is 68.0 secs total energy = -334.39460875 Ry Harris-Foulkes estimate = -334.39460876 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 72.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5841 PWs) bands (ev): -6.9977 -6.9977 -6.9977 -6.9977 -6.9239 -6.9239 -6.9239 -6.9239 -4.5119 -4.5119 -4.5118 -4.5118 -4.4378 -4.4378 -4.4375 -4.4375 -4.3299 -4.3299 -4.3297 -4.3297 -0.2735 -0.2735 0.1328 0.1328 0.6302 0.6302 1.2611 1.2611 5.7844 5.7844 6.8180 6.8180 7.8462 7.8462 8.8427 8.8427 8.8521 8.8521 8.9086 8.9086 8.9214 8.9214 9.1374 9.1374 11.2832 11.2832 11.6886 11.6886 12.0539 12.0539 12.1118 12.1118 12.1127 12.1127 12.1827 12.1827 13.0721 13.0722 13.2308 13.2312 13.4838 13.4847 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0769 ( 5822 PWs) bands (ev): -6.9977 -6.9977 -6.9977 -6.9977 -6.9239 -6.9239 -6.9239 -6.9239 -4.5119 -4.5119 -4.5118 -4.5118 -4.4377 -4.4377 -4.4375 -4.4375 -4.3298 -4.3298 -4.3297 -4.3297 -0.2057 -0.2057 -0.0227 -0.0227 0.8378 0.8378 1.1328 1.1328 5.9775 5.9775 6.4517 6.4517 8.2556 8.2556 8.8083 8.8083 8.8659 8.8659 8.8941 8.8941 8.9056 8.9056 8.9118 8.9118 11.4115 11.4115 11.6090 11.6090 12.0705 12.0705 12.0998 12.0998 12.1336 12.1336 12.1688 12.1688 13.1532 13.1533 13.2948 13.2949 13.3553 13.3554 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 0.3900 0.3900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 5861 PWs) bands (ev): -6.9908 -6.9908 -6.9908 -6.9908 -6.9216 -6.9216 -6.9216 -6.9216 -4.5001 -4.5001 -4.5000 -4.5000 -4.4279 -4.4279 -4.4277 -4.4277 -4.3390 -4.3390 -4.3386 -4.3386 -0.0907 -0.0907 0.3024 0.3024 0.7331 0.7331 1.3104 1.3104 6.0125 6.0125 7.0082 7.0082 7.5857 7.5857 8.6488 8.6488 8.9019 8.9019 8.9617 8.9617 9.0375 9.0375 9.2059 9.2059 11.3133 11.3133 11.6272 11.6272 11.6975 11.6975 11.8441 11.8441 12.2509 12.2509 12.3287 12.3287 12.5584 12.5584 12.9128 12.9128 13.1913 13.1914 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0769 ( 5863 PWs) bands (ev): -6.9908 -6.9908 -6.9908 -6.9908 -6.9216 -6.9216 -6.9216 -6.9216 -4.5001 -4.5001 -4.5001 -4.5001 -4.4278 -4.4278 -4.4277 -4.4277 -4.3389 -4.3389 -4.3387 -4.3387 -0.0258 -0.0258 0.1499 0.1499 0.9290 0.9290 1.1966 1.1966 6.1834 6.1834 6.6189 6.6189 7.9951 7.9951 8.4675 8.4675 8.9185 8.9185 8.9475 8.9475 9.0655 9.0655 9.1438 9.1438 11.4269 11.4269 11.6219 11.6219 11.6676 11.6676 11.7505 11.7505 12.2677 12.2677 12.3047 12.3047 12.7195 12.7195 12.9843 12.9843 13.0708 13.0708 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 0.1708 0.1708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5855 PWs) bands (ev): -6.9760 -6.9760 -6.9760 -6.9760 -6.9154 -6.9154 -6.9152 -6.9152 -4.4843 -4.4843 -4.4843 -4.4843 -4.4001 -4.4001 -4.3993 -4.3993 -4.3476 -4.3476 -4.3473 -4.3473 0.4365 0.4365 0.8112 0.8112 0.9892 0.9892 1.4562 1.4562 6.5784 6.5784 7.2991 7.2991 7.4860 7.4860 8.2410 8.2410 8.9151 8.9151 9.0024 9.0024 9.0409 9.0409 9.4343 9.4343 10.6892 10.6892 10.9497 10.9497 11.1402 11.1402 11.3572 11.3572 12.1408 12.1408 12.4221 12.4221 12.7635 12.7635 12.9128 12.9128 12.9820 12.9820 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 0.9718 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0769 ( 5858 PWs) bands (ev): -6.9760 -6.9760 -6.9760 -6.9760 -6.9153 -6.9153 -6.9153 -6.9153 -4.4843 -4.4843 -4.4843 -4.4843 -4.3999 -4.3999 -4.3995 -4.3995 -4.3475 -4.3475 -4.3474 -4.3474 0.4925 0.4925 0.6480 0.6480 1.1748 1.1748 1.3765 1.3765 6.6900 6.6900 6.9849 6.9849 7.7957 7.7957 8.1012 8.1012 9.0073 9.0073 9.0273 9.0273 9.0653 9.0653 9.3114 9.3114 10.7450 10.7450 10.8706 10.8706 11.2008 11.2008 11.3091 11.3091 12.2918 12.2918 12.4741 12.4741 12.6254 12.6254 12.7025 12.7025 13.1416 13.1416 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 5854 PWs) bands (ev): -6.9644 -6.9644 -6.9644 -6.9644 -6.9072 -6.9072 -6.9068 -6.9068 -4.4889 -4.4889 -4.4888 -4.4888 -4.3930 -4.3930 -4.3918 -4.3918 -4.3025 -4.3025 -4.3024 -4.3024 1.1191 1.1191 1.2692 1.2692 1.6325 1.6325 1.8252 1.8252 6.7928 6.7928 7.6080 7.6080 7.8347 7.8347 8.1778 8.1778 8.6597 8.6597 8.9930 8.9930 9.0505 9.0505 9.2492 9.2492 9.6228 9.6228 9.8490 9.8490 10.2969 10.2969 10.4016 10.4016 12.4677 12.4677 12.7076 12.7076 12.9496 12.9496 13.3106 13.3106 13.3285 13.3285 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 0.3464 0.0769 ( 5860 PWs) bands (ev): -6.9644 -6.9644 -6.9644 -6.9644 -6.9071 -6.9071 -6.9069 -6.9069 -4.4889 -4.4889 -4.4888 -4.4888 -4.3927 -4.3927 -4.3921 -4.3921 -4.3025 -4.3025 -4.3024 -4.3024 1.1484 1.1484 1.2206 1.2206 1.6915 1.6915 1.7849 1.7849 6.9197 6.9197 7.2595 7.2595 8.0609 8.0609 8.1601 8.1601 8.8107 8.8107 9.0030 9.0030 9.0362 9.0362 9.1217 9.1217 9.6696 9.6696 9.7798 9.7798 10.3312 10.3312 10.3826 10.3826 12.5605 12.5605 12.6776 12.6776 12.8404 12.8404 12.9543 12.9543 13.6630 13.6632 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 0.4619-0.0000 ( 5862 PWs) bands (ev): -6.9599 -6.9599 -6.9599 -6.9599 -6.9004 -6.9004 -6.9000 -6.9000 -4.5074 -4.5074 -4.5072 -4.5072 -4.3857 -4.3857 -4.3850 -4.3850 -4.2490 -4.2490 -4.2489 -4.2489 1.4143 1.4143 1.4562 1.4562 2.6809 2.6809 2.7720 2.7720 6.7987 6.7987 6.8908 6.8908 7.6762 7.6762 8.1937 8.1937 8.4592 8.4592 8.5515 8.5515 8.9221 8.9221 8.9787 8.9787 9.0243 9.0243 9.4562 9.4562 9.8566 9.8566 9.8844 9.8844 12.5528 12.5528 13.0993 13.0993 13.3460 13.3460 13.5783 13.5783 13.9078 13.9079 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 0.4619 0.0769 ( 5886 PWs) bands (ev): -6.9600 -6.9600 -6.9599 -6.9599 -6.9003 -6.9003 -6.9001 -6.9001 -4.5074 -4.5074 -4.5073 -4.5073 -4.3856 -4.3856 -4.3852 -4.3852 -4.2490 -4.2490 -4.2490 -4.2490 1.4243 1.4243 1.4453 1.4453 2.7039 2.7039 2.7494 2.7494 6.8147 6.8147 6.8595 6.8595 7.8003 7.8003 8.0587 8.0587 8.4613 8.4613 8.5046 8.5046 8.9385 8.9385 8.9772 8.9772 9.1600 9.1600 9.3694 9.3694 9.8645 9.8645 9.8781 9.8781 12.6900 12.6900 13.0281 13.0281 13.2150 13.2150 13.3991 13.3991 13.9830 13.9831 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 ( 5884 PWs) bands (ev): -6.9592 -6.9592 -6.9592 -6.9592 -6.8979 -6.8979 -6.8976 -6.8976 -4.5167 -4.5167 -4.5164 -4.5164 -4.3810 -4.3810 -4.3805 -4.3805 -4.2275 -4.2275 -4.2274 -4.2274 1.4730 1.4730 1.5166 1.5166 3.3691 3.3691 3.4808 3.4808 6.0648 6.0648 6.7765 6.7765 6.8940 6.8940 7.9744 7.9744 8.4103 8.4103 8.5663 8.5663 8.8727 8.8727 8.9701 8.9701 9.2718 9.2718 9.5086 9.5086 9.6565 9.6565 9.7135 9.7135 12.5397 12.5397 13.2344 13.2344 13.4547 13.4547 13.8708 13.8708 14.0853 14.0853 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 0.0769 ( 5868 PWs) bands (ev): -6.9592 -6.9592 -6.9592 -6.9592 -6.8978 -6.8978 -6.8976 -6.8976 -4.5166 -4.5166 -4.5165 -4.5165 -4.3809 -4.3809 -4.3806 -4.3806 -4.2274 -4.2274 -4.2274 -4.2274 1.4835 1.4835 1.5053 1.5053 3.3972 3.3972 3.4530 3.4530 6.1546 6.1546 6.4171 6.4171 7.3417 7.3417 7.7922 7.7922 8.4305 8.4305 8.5075 8.5075 8.8939 8.8939 8.9424 8.9424 9.3451 9.3451 9.4572 9.4572 9.6788 9.6788 9.7054 9.7054 12.6999 12.6999 13.1131 13.1131 13.4056 13.4056 13.7193 13.7193 14.1256 14.1257 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 = 0.1000 0.1732-0.0000 ( 5839 PWs) bands (ev): -6.9806 -6.9806 -6.9785 -6.9785 -6.9181 -6.9181 -6.9169 -6.9169 -4.4909 -4.4909 -4.4835 -4.4835 -4.4072 -4.4072 -4.4021 -4.4021 -4.3516 -4.3516 -4.3506 -4.3506 0.2659 0.2659 0.6423 0.6423 0.9127 0.9127 1.4063 1.4063 6.4345 6.4345 7.3169 7.3169 7.3542 7.3542 8.3606 8.3606 8.7858 8.7858 8.9607 8.9607 9.2524 9.2524 9.3639 9.3639 10.9676 10.9676 11.2322 11.2322 11.2806 11.2806 11.8438 11.8438 11.9458 11.9458 12.2215 12.2215 12.5240 12.5240 12.7488 12.7488 13.2007 13.2007 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.0769 ( 5863 PWs) bands (ev): -6.9807 -6.9807 -6.9785 -6.9785 -6.9181 -6.9181 -6.9170 -6.9170 -4.4909 -4.4909 -4.4835 -4.4835 -4.4072 -4.4072 -4.4021 -4.4021 -4.3515 -4.3515 -4.3507 -4.3507 0.3250 0.3250 0.4873 0.4873 1.0960 1.0960 1.3168 1.3168 6.5584 6.5584 6.8887 6.8887 7.8022 7.8022 8.1881 8.1881 8.8498 8.8498 8.9315 8.9315 9.2718 9.2718 9.3274 9.3274 11.0144 11.0144 11.1374 11.1374 11.3998 11.3998 11.6594 11.6594 12.0592 12.0592 12.2502 12.2502 12.6277 12.6277 12.7747 12.7747 13.0757 13.0757 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 0.6012 0.6012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 5848 PWs) bands (ev): -6.9671 -6.9671 -6.9625 -6.9625 -6.9124 -6.9124 -6.9103 -6.9103 -4.4873 -4.4873 -4.4771 -4.4771 -4.3873 -4.3873 -4.3826 -4.3826 -4.3366 -4.3366 -4.3348 -4.3348 0.9011 0.9011 1.1801 1.1801 1.3146 1.3146 1.6302 1.6302 6.9426 6.9426 7.3552 7.3552 7.8126 7.8126 8.0513 8.0513 8.5941 8.5941 8.9432 8.9432 9.1905 9.1905 9.5253 9.5253 10.0812 10.0812 10.5342 10.5342 10.7159 10.7159 10.9009 10.9009 11.9511 11.9511 12.0492 12.0492 12.6141 12.6141 12.8074 12.8074 13.2359 13.2360 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 = 0.1000 0.2887 0.0769 ( 5844 PWs) bands (ev): -6.9671 -6.9671 -6.9625 -6.9625 -6.9124 -6.9124 -6.9103 -6.9103 -4.4873 -4.4873 -4.4771 -4.4771 -4.3872 -4.3872 -4.3826 -4.3826 -4.3366 -4.3366 -4.3348 -4.3348 0.9440 0.9440 1.0613 1.0613 1.4425 1.4425 1.5781 1.5781 7.0199 7.0199 7.2137 7.2137 7.9069 7.9069 8.0142 8.0142 8.6719 8.6719 8.8368 8.8368 9.2939 9.2939 9.4503 9.4503 10.1489 10.1489 10.3390 10.3390 10.8738 10.8738 10.9469 10.9469 11.8310 11.8310 11.9680 11.9680 12.6674 12.6674 12.9595 12.9595 13.2865 13.2865 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 = 0.1000 0.4041-0.0000 ( 5856 PWs) bands (ev): -6.9579 -6.9579 -6.9528 -6.9528 -6.9052 -6.9052 -6.9039 -6.9039 -4.4940 -4.4940 -4.4878 -4.4878 -4.3864 -4.3864 -4.3850 -4.3850 -4.2839 -4.2839 -4.2832 -4.2832 1.3683 1.3683 1.4092 1.4092 2.2538 2.2538 2.3330 2.3330 6.9571 6.9571 7.4086 7.4086 8.1210 8.1210 8.2609 8.2609 8.4280 8.4280 8.7168 8.7168 8.7960 8.7960 8.9147 8.9147 9.2652 9.2652 9.6088 9.6088 10.1804 10.1804 10.3560 10.3560 11.8614 11.8614 12.3318 12.3318 12.5279 12.5279 13.1538 13.1538 13.5821 13.5822 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 = 0.1000 0.4041 0.0769 ( 5852 PWs) bands (ev): -6.9579 -6.9579 -6.9528 -6.9528 -6.9052 -6.9052 -6.9039 -6.9039 -4.4940 -4.4940 -4.4878 -4.4878 -4.3863 -4.3863 -4.3851 -4.3851 -4.2839 -4.2839 -4.2832 -4.2832 1.3780 1.3780 1.3984 1.3984 2.2738 2.2738 2.3136 2.3136 7.0450 7.0450 7.2602 7.2602 8.2097 8.2097 8.2715 8.2715 8.4543 8.4543 8.5916 8.5916 8.8601 8.8601 8.9064 8.9064 9.3563 9.3563 9.5325 9.5325 10.2027 10.2027 10.2936 10.2936 11.9620 11.9620 12.1667 12.1667 12.8009 12.8009 13.1669 13.1670 13.2619 13.2619 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 = 0.1000 0.5196-0.0000 ( 5871 PWs) bands (ev): -6.9544 -6.9544 -6.9500 -6.9500 -6.9001 -6.9001 -6.8998 -6.8998 -4.5036 -4.5036 -4.5010 -4.5010 -4.3813 -4.3813 -4.3803 -4.3803 -4.2510 -4.2510 -4.2476 -4.2476 1.4947 1.4947 1.5271 1.5271 3.2510 3.2510 3.3130 3.3130 6.4673 6.4673 7.0107 7.0107 7.1586 7.1586 8.0745 8.0745 8.4597 8.4597 8.5841 8.5841 8.6154 8.6154 8.7890 8.7890 9.3280 9.3280 9.4530 9.4530 9.8561 9.8561 10.0662 10.0662 11.7251 11.7251 12.6955 12.6955 12.9621 12.9621 13.3804 13.3804 13.7434 13.7435 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 = 0.1000 0.5196 0.0769 ( 5865 PWs) bands (ev): -6.9544 -6.9544 -6.9500 -6.9500 -6.9000 -6.9000 -6.8998 -6.8998 -4.5035 -4.5035 -4.5010 -4.5010 -4.3812 -4.3812 -4.3803 -4.3803 -4.2510 -4.2510 -4.2476 -4.2476 1.5026 1.5026 1.5188 1.5188 3.2666 3.2666 3.2979 3.2979 6.5351 6.5351 6.7395 6.7395 7.5136 7.5136 7.9064 7.9064 8.4642 8.4642 8.5115 8.5115 8.6994 8.6994 8.7628 8.7628 9.3658 9.3658 9.4378 9.4378 9.8993 9.8993 10.0076 10.0076 11.9039 11.9039 12.3380 12.3380 13.1850 13.1850 13.3031 13.3031 13.7279 13.7279 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 = 0.2000 0.3464-0.0000 ( 5841 PWs) bands (ev): -6.9538 -6.9538 -6.9455 -6.9455 -6.9100 -6.9100 -6.9071 -6.9071 -4.4845 -4.4845 -4.4737 -4.4737 -4.3802 -4.3802 -4.3776 -4.3776 -4.3122 -4.3122 -4.3118 -4.3118 1.3554 1.3554 1.3935 1.3935 2.1190 2.1190 2.1531 2.1531 7.2371 7.2371 7.6515 7.6515 7.7469 7.7469 8.2310 8.2310 8.4487 8.4487 8.7624 8.7624 8.9415 8.9415 9.2132 9.2132 9.5112 9.5112 9.6973 9.6973 10.5743 10.5743 11.1235 11.1235 11.3118 11.3118 11.3352 11.3352 11.7111 11.7111 12.9753 12.9753 13.3236 13.3236 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 0.9990 0.9990 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0769 ( 5839 PWs) bands (ev): -6.9538 -6.9538 -6.9455 -6.9455 -6.9100 -6.9100 -6.9071 -6.9071 -4.4845 -4.4845 -4.4737 -4.4737 -4.3801 -4.3801 -4.3776 -4.3776 -4.3122 -4.3122 -4.3119 -4.3119 1.3646 1.3646 1.3837 1.3837 2.1274 2.1274 2.1453 2.1453 7.2903 7.2903 7.4467 7.4467 8.0024 8.0024 8.2049 8.2049 8.4474 8.4474 8.5572 8.5572 9.0749 9.0749 9.1833 9.1833 9.5834 9.5834 9.6895 9.6895 10.6064 10.6064 10.8550 10.8550 11.2109 11.2109 11.4355 11.4355 12.1776 12.1776 12.9548 12.9548 13.0407 13.0407 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 1.0000 1.0000 0.0985 0.0985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 5878 PWs) bands (ev): -6.9428 -6.9428 -6.9345 -6.9345 -6.9062 -6.9062 -6.9053 -6.9053 -4.4755 -4.4755 -4.4713 -4.4713 -4.3788 -4.3788 -4.3767 -4.3767 -4.2960 -4.2960 -4.2912 -4.2912 1.5340 1.5340 1.5441 1.5441 3.0798 3.0798 3.0924 3.0924 7.2189 7.2189 7.3474 7.3474 7.8132 7.8132 8.0175 8.0175 8.3663 8.3663 8.5507 8.5507 8.6179 8.6179 8.7238 8.7238 9.2899 9.2899 9.4702 9.4702 9.9949 9.9949 10.5686 10.5686 10.7934 10.7934 11.7677 11.7677 12.0534 12.0534 13.2182 13.2182 13.3506 13.3506 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0769 ( 5863 PWs) bands (ev): -6.9428 -6.9428 -6.9345 -6.9345 -6.9061 -6.9061 -6.9053 -6.9053 -4.4754 -4.4754 -4.4713 -4.4713 -4.3788 -4.3788 -4.3767 -4.3767 -4.2960 -4.2960 -4.2912 -4.2911 1.5365 1.5365 1.5416 1.5416 3.0816 3.0816 3.0906 3.0906 7.2379 7.2379 7.3040 7.3040 7.8851 7.8851 8.0248 8.0248 8.3389 8.3389 8.4424 8.4424 8.6658 8.6658 8.7304 8.7304 9.3492 9.3492 9.4551 9.4551 10.0414 10.0414 10.2903 10.2903 11.1865 11.1865 11.6112 11.6112 12.1680 12.1680 12.6176 12.6176 13.4922 13.4922 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5873 PWs) bands (ev): -6.9390 -6.9390 -6.9318 -6.9318 -6.9044 -6.9044 -6.9033 -6.9033 -4.4710 -4.4710 -4.4706 -4.4706 -4.3784 -4.3784 -4.3737 -4.3737 -4.2921 -4.2921 -4.2845 -4.2845 1.5816 1.5816 1.5958 1.5958 3.6501 3.6501 3.6680 3.6680 6.7031 6.7031 7.2144 7.2144 7.3964 7.3964 8.1183 8.1183 8.1801 8.1801 8.5278 8.5278 8.5630 8.5630 8.7244 8.7244 9.3132 9.3132 9.4288 9.4288 9.7531 9.7531 10.3924 10.3924 10.6069 10.6069 12.0080 12.0080 12.4528 12.4529 13.1964 13.1964 13.2423 13.2423 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0769 ( 5875 PWs) bands (ev): -6.9390 -6.9390 -6.9318 -6.9318 -6.9044 -6.9044 -6.9033 -6.9033 -4.4709 -4.4709 -4.4707 -4.4707 -4.3784 -4.3784 -4.3737 -4.3737 -4.2921 -4.2921 -4.2845 -4.2845 1.5851 1.5851 1.5922 1.5922 3.6529 3.6529 3.6652 3.6652 6.7754 6.7754 6.9824 6.9824 7.6615 7.6615 7.9752 7.9752 8.2719 8.2719 8.4105 8.4105 8.6349 8.6349 8.7052 8.7052 9.2997 9.2997 9.4035 9.4035 9.8649 9.8649 10.1431 10.1431 11.0188 11.0188 11.6266 11.6266 12.5670 12.5670 12.8205 12.8205 13.6807 13.6808 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 5889 PWs) bands (ev): -6.9281 -6.9281 -6.9195 -6.9195 -6.9096 -6.9096 -6.9086 -6.9086 -4.4475 -4.4475 -4.4405 -4.4405 -4.3754 -4.3754 -4.3626 -4.3626 -4.3297 -4.3297 -4.3214 -4.3214 1.6213 1.6213 1.6249 1.6249 3.7356 3.7356 3.7640 3.7640 7.2442 7.2442 7.5794 7.5794 7.6921 7.6921 7.8547 7.8547 8.0960 8.0960 8.3598 8.3598 8.6577 8.6577 8.6990 8.6990 9.1910 9.1910 9.3420 9.3420 9.5478 9.5478 9.6468 9.6468 10.9269 10.9269 12.0878 12.0878 12.1654 12.1654 12.7814 12.7814 13.2357 13.2357 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0769 ( 5886 PWs) bands (ev): -6.9281 -6.9281 -6.9195 -6.9195 -6.9096 -6.9096 -6.9086 -6.9086 -4.4475 -4.4475 -4.4405 -4.4405 -4.3754 -4.3754 -4.3626 -4.3626 -4.3297 -4.3297 -4.3214 -4.3214 1.6222 1.6222 1.6240 1.6240 3.7410 3.7410 3.7584 3.7584 7.2801 7.2801 7.4527 7.4527 7.7835 7.7835 7.9130 7.9130 8.0712 8.0712 8.3062 8.3062 8.6543 8.6543 8.7636 8.7636 9.1189 9.1189 9.3036 9.3036 9.5582 9.5582 9.6726 9.6726 11.1916 11.1916 11.7680 11.7680 12.1767 12.1767 12.4630 12.4630 13.6545 13.6545 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4054 ev ! total energy = -334.39460875 Ry Harris-Foulkes estimate = -334.39460875 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.76925252 Ry hartree contribution = 78.17244459 Ry xc contribution = -100.05925049 Ry ewald contribution = -232.73841748 Ry smearing contrib. (-TS) = -0.00013285 Ry convergence has been achieved in 13 iterations Writing output data file Zr2PbC.save init_run : 2.46s CPU 2.59s WALL ( 1 calls) electrons : 66.39s CPU 68.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.20s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 58.25s CPU 59.78s WALL ( 13 calls) sum_band : 7.26s CPU 7.36s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 0.76s CPU 0.79s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 756 calls) cegterg : 56.12s CPU 56.91s WALL ( 364 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.90s WALL ( 364 calls) addusdens : 0.57s CPU 0.57s WALL ( 13 calls) Called by *egterg: h_psi : 32.30s CPU 32.89s WALL ( 1952 calls) s_psi : 2.14s CPU 2.19s WALL ( 1952 calls) g_psi : 0.10s CPU 0.09s WALL ( 1560 calls) cdiaghg : 17.00s CPU 16.60s WALL ( 1924 calls) cegterg:over : 2.31s CPU 2.38s WALL ( 1560 calls) cegterg:upda : 2.00s CPU 2.33s WALL ( 1560 calls) cegterg:last : 0.52s CPU 0.58s WALL ( 364 calls) cdiaghg:chol : 0.98s CPU 0.97s WALL ( 1924 calls) cdiaghg:inve : 0.64s CPU 0.66s WALL ( 1924 calls) cdiaghg:para : 1.03s CPU 1.10s WALL ( 3848 calls) Called by h_psi: h_psi:vloc : 27.35s CPU 27.97s WALL ( 1952 calls) h_psi:vnl : 4.82s CPU 4.78s WALL ( 1952 calls) add_vuspsi : 2.34s CPU 2.29s WALL ( 1952 calls) General routines calbec : 3.21s CPU 3.22s WALL ( 2316 calls) fft : 0.14s CPU 0.13s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 29.34s CPU 30.22s WALL ( 320108 calls) interpolate : 0.06s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 9.88s CPU 10.07s WALL ( 320634 calls) PWSCF : 1m12.01s CPU 1m17.08s WALL This run was terminated on: 17:22: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=