Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55: 7 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 Ni.rel-pbe-n-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 22 19 5 1000 780 123 Max 23 20 6 1013 795 132 Sum 823 691 211 36301 28267 4587 bravais-lattice index = 14 lattice parameter (alat) = 7.1167 a.u. unit-cell volume = 592.7268 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 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)= 7.116708 celldm(2)= 1.000000 celldm(3)= 1.898832 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.898832 ) 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 0.526640 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Zr 4.00 91.22400 Zr( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 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 ) ( -0.9494158 ) 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 ) ( 0.9494158 ) 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 ) ( -0.9494158 ) 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 ) ( -0.9494158 ) 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 ) ( 0.9494158 ) 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 ) ( 0.9494158 ) 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 ) ( 0.9494158 ) 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 ) ( -0.9494158 ) 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 ) ( 0.9494158 ) 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 ) ( 0.9494158 ) 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 ) ( -0.9494158 ) 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 ) ( -0.9494158 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1316599), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2633198), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1316599), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2633198), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1316599), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2633198), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1316599), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2633198), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1316599), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2633198), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1316599), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2633198), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1316599), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2633198), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1316599), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2633198), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1316599), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2633198), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1316599), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2633198), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1316599), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2633198), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1316599), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2633198), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0370370 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0370370 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0370370 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0740741 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0740741 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0740741 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 Dense grid: 36301 G-vectors FFT dimensions: ( 36, 36, 72) Smooth grid: 28267 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 192, 46) NL pseudopotentials 0.25 Mb ( 96, 168) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 1013) G-vector shells 0.00 Mb ( 468) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 192, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.24 Mb ( 168, 2, 46) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 37.99485, renormalised to 38.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 32.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 7.0 secs total energy = -247.37890502 Ry Harris-Foulkes estimate = -248.44689762 Ry estimated scf accuracy < 1.30772555 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 8.0 total cpu time spent up to now is 13.0 secs total energy = -243.76208680 Ry Harris-Foulkes estimate = -254.85458912 Ry estimated scf accuracy < 82.78139470 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 4.8 total cpu time spent up to now is 17.8 secs total energy = -248.27282403 Ry Harris-Foulkes estimate = -248.33190084 Ry estimated scf accuracy < 0.20346725 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 2.2 total cpu time spent up to now is 20.4 secs total energy = -248.28154436 Ry Harris-Foulkes estimate = -248.29265768 Ry estimated scf accuracy < 0.04309043 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.9 total cpu time spent up to now is 24.0 secs total energy = -248.30262909 Ry Harris-Foulkes estimate = -248.30510404 Ry estimated scf accuracy < 0.00688169 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 2.6 total cpu time spent up to now is 26.8 secs total energy = -248.30258487 Ry Harris-Foulkes estimate = -248.30344386 Ry estimated scf accuracy < 0.00184358 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 3.8 total cpu time spent up to now is 30.6 secs total energy = -248.30308640 Ry Harris-Foulkes estimate = -248.30315884 Ry estimated scf accuracy < 0.00014280 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 3.6 total cpu time spent up to now is 34.5 secs total energy = -248.30311694 Ry Harris-Foulkes estimate = -248.30316788 Ry estimated scf accuracy < 0.00022314 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 1.7 total cpu time spent up to now is 37.0 secs total energy = -248.30311523 Ry Harris-Foulkes estimate = -248.30313631 Ry estimated scf accuracy < 0.00004591 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.6 total cpu time spent up to now is 39.9 secs total energy = -248.30312207 Ry Harris-Foulkes estimate = -248.30312322 Ry estimated scf accuracy < 0.00000259 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-09, avg # of iterations = 4.1 total cpu time spent up to now is 44.4 secs total energy = -248.30312386 Ry Harris-Foulkes estimate = -248.30312429 Ry estimated scf accuracy < 0.00000089 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 2.1 total cpu time spent up to now is 47.1 secs total energy = -248.30312394 Ry Harris-Foulkes estimate = -248.30312397 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 4.3 total cpu time spent up to now is 51.7 secs total energy = -248.30312398 Ry Harris-Foulkes estimate = -248.30312400 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.2 total cpu time spent up to now is 54.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3487 PWs) bands (ev): -0.9581 -0.9581 -0.1446 -0.1446 5.3766 5.3766 6.4210 6.4210 6.4328 6.4328 6.8906 6.8906 6.9018 6.9018 8.0406 8.0406 9.1835 9.1835 9.2709 9.2709 9.8208 9.8208 9.9418 9.9418 10.0492 10.0492 10.1061 10.1061 10.2002 10.2002 10.4844 10.4844 10.6871 10.6871 11.1639 11.1639 11.1841 11.1841 13.2155 13.2155 13.2816 13.2816 13.9753 13.9753 13.9979 13.9979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1317 ( 3492 PWs) bands (ev): -0.8526 -0.8526 -0.2803 -0.2803 5.6434 5.6434 6.4770 6.4770 6.4886 6.4886 6.8046 6.8046 6.8160 6.8160 7.3743 7.3743 9.2931 9.2931 9.3756 9.3756 9.8289 9.8289 9.8516 9.8516 9.9154 9.9154 10.2790 10.2790 10.3292 10.3292 10.3595 10.3595 11.0110 11.0110 11.0300 11.0300 11.6452 11.6452 13.3834 13.3834 13.4407 13.4407 13.9181 13.9181 13.9274 13.9274 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 0.0000 0.0000 k = 0.0000 0.0000-0.2633 ( 3510 PWs) bands (ev): -0.5812 -0.5812 -0.5812 -0.5812 6.3706 6.3706 6.3706 6.3706 6.6269 6.6269 6.6269 6.6269 6.6380 6.6380 6.6380 6.6380 9.5541 9.5541 9.5541 9.5541 9.6313 9.6313 9.6313 9.6313 10.0843 10.0843 10.0843 10.0843 10.6468 10.6468 10.6468 10.6468 10.6739 10.6739 10.6739 10.6739 13.2424 13.2424 13.2424 13.2424 13.7081 13.7081 13.7081 13.7082 13.7287 13.7287 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 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3518 PWs) bands (ev): -0.7856 -0.7856 -0.0079 -0.0079 5.4275 5.4275 6.3670 6.3670 6.5971 6.5971 6.6260 6.6260 7.1056 7.1056 8.1910 8.1910 8.7117 8.7117 9.2790 9.2790 9.7797 9.7797 9.9086 9.9086 10.0323 10.0323 10.1150 10.1150 10.4701 10.4701 10.5688 10.5688 10.8978 10.8978 11.0531 11.0531 11.1674 11.1674 12.9525 12.9525 13.1369 13.1369 14.0048 14.0048 14.2508 14.2508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1317 ( 3507 PWs) bands (ev): -0.6837 -0.6837 -0.1360 -0.1360 5.6425 5.6425 6.4374 6.4374 6.5152 6.5152 6.6815 6.6815 7.0165 7.0165 7.4072 7.4072 9.2289 9.2289 9.3862 9.3862 9.7916 9.7916 9.9005 9.9005 9.9839 9.9839 10.2526 10.2526 10.3320 10.3320 10.3854 10.3854 10.9021 10.9021 11.0076 11.0076 11.7424 11.7424 13.1447 13.1447 13.2556 13.2556 13.8812 13.8812 14.0636 14.0636 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 0.0000 0.0000 k = 0.0000 0.1283-0.2633 ( 3522 PWs) bands (ev): -0.4227 -0.4227 -0.4227 -0.4227 6.1669 6.1669 6.1669 6.1669 6.6889 6.6889 6.6889 6.6889 6.8340 6.8340 6.8340 6.8340 9.5689 9.5689 9.5689 9.5689 9.6432 9.6432 9.6432 9.6432 10.1933 10.1933 10.1933 10.1933 10.5404 10.5404 10.5404 10.5404 10.6444 10.6444 10.6444 10.6444 12.9170 12.9170 12.9170 12.9170 13.5497 13.5497 13.5497 13.5497 14.1000 14.1000 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 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3538 PWs) bands (ev): -0.3205 -0.3205 0.3381 0.3381 5.5807 5.5807 6.0402 6.0402 6.3022 6.3022 7.1901 7.1901 7.7056 7.7056 7.9589 7.9589 8.6186 8.6186 9.4121 9.4121 9.7374 9.7374 9.7791 9.7791 9.9729 9.9729 10.1005 10.1005 10.4651 10.4651 10.7955 10.7955 10.9180 10.9180 11.1437 11.1437 11.2403 11.2403 12.2929 12.2929 12.9275 12.9275 14.0667 14.0667 14.3732 14.3733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1317 ( 3527 PWs) bands (ev): -0.2307 -0.2307 0.2346 0.2346 5.6271 5.6271 5.9854 5.9854 6.4446 6.4446 7.2482 7.2482 7.3510 7.3510 7.6057 7.6057 9.2286 9.2286 9.4917 9.4917 9.7052 9.7052 9.9001 9.9001 9.9063 9.9063 10.2192 10.2192 10.4190 10.4190 10.5516 10.5516 10.7970 10.7970 10.9657 10.9657 11.6638 11.6638 12.5649 12.5649 13.1060 13.1060 13.7622 13.7622 13.8366 13.8366 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 0.0000 0.0000 k = 0.0000 0.2566-0.2633 ( 3530 PWs) bands (ev): -0.0049 -0.0049 -0.0049 -0.0049 5.8048 5.8048 5.8048 5.8048 6.7824 6.7824 6.7824 6.7824 7.4080 7.4080 7.4080 7.4080 9.6125 9.6125 9.6125 9.6125 9.6936 9.6936 9.6936 9.6936 10.2307 10.2307 10.2307 10.2307 10.4997 10.4997 10.4997 10.4997 10.6089 10.6089 10.6089 10.6089 12.4823 12.4823 12.4823 12.4823 13.1490 13.1490 13.1490 13.1490 14.0920 14.0920 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3534 PWs) bands (ev): 0.2694 0.2694 0.7151 0.7151 5.6193 5.6193 5.8336 5.8336 6.4562 6.4562 7.2975 7.2975 8.0176 8.0176 8.5794 8.5794 9.1695 9.1695 9.5272 9.5272 9.6753 9.6753 9.8276 9.8276 9.9863 9.9863 10.1350 10.1350 10.4714 10.4714 10.6318 10.6318 10.7493 10.7493 11.0976 11.0976 11.2742 11.2742 11.5626 11.5626 12.9196 12.9196 13.0692 13.0692 13.6647 13.6647 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1317 ( 3542 PWs) bands (ev): 0.3362 0.3362 0.6527 0.6527 5.5903 5.5903 5.7084 5.7084 6.6321 6.6321 7.0917 7.0917 8.0763 8.0763 8.4588 8.4588 9.4110 9.4110 9.5853 9.5853 9.7634 9.7634 9.8868 9.8868 9.9322 9.9322 10.2404 10.2404 10.4435 10.4435 10.5333 10.5333 10.8707 10.8707 10.9158 10.9158 11.2503 11.2503 11.9328 11.9328 12.6923 12.6923 13.1322 13.1322 13.5124 13.5124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2633 ( 3544 PWs) bands (ev): 0.4966 0.4966 0.4966 0.4966 5.5919 5.5919 5.5919 5.5919 6.8446 6.8446 6.8446 6.8446 8.2407 8.2407 8.2407 8.2407 9.6555 9.6555 9.6555 9.6555 9.7413 9.7413 9.7413 9.7413 10.2339 10.2339 10.2339 10.2339 10.5792 10.5792 10.5792 10.5792 10.6720 10.6720 10.6720 10.6720 11.8387 11.8387 11.8387 11.8387 12.6584 12.6584 12.6584 12.6584 13.4284 13.4284 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 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3544 PWs) bands (ev): 0.7095 0.7095 0.9249 0.9249 5.4475 5.4475 6.1346 6.1346 6.7944 6.7944 6.8398 6.8398 8.8145 8.8145 9.2182 9.2182 9.3497 9.3497 9.5158 9.5158 9.8944 9.8944 10.0721 10.0721 10.2024 10.2024 10.2724 10.2724 10.4191 10.4191 10.4871 10.4871 10.5794 10.5794 10.9312 10.9312 11.0133 11.0133 11.1074 11.1074 11.8645 11.8645 12.4405 12.4405 13.2162 13.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1317 ( 3534 PWs) bands (ev): 0.7483 0.7483 0.9016 0.9016 5.4703 5.4703 5.8937 5.8937 6.7734 6.7734 6.9242 6.9242 8.8662 8.8662 9.2120 9.2120 9.3556 9.3556 9.5811 9.5811 9.8403 9.8403 9.9132 9.9132 10.3057 10.3057 10.3806 10.3806 10.4929 10.4929 10.5452 10.5452 10.6897 10.6897 10.8668 10.8668 11.0342 11.0342 11.4484 11.4484 11.7808 11.7808 12.4592 12.4592 12.9716 12.9718 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 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2633 ( 3544 PWs) bands (ev): 0.8327 0.8327 0.8327 0.8327 5.5960 5.5960 5.5960 5.5960 6.8547 6.8547 6.8547 6.8547 9.0117 9.0117 9.0117 9.0117 9.6134 9.6134 9.6134 9.6134 9.7140 9.7140 9.7140 9.7140 10.4199 10.4199 10.4199 10.4199 10.6720 10.6720 10.6720 10.6720 10.8146 10.8146 10.8146 10.8146 11.3133 11.3133 11.3133 11.3133 12.1839 12.1839 12.1839 12.1839 12.5755 12.5755 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 0.9962 0.9962 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3514 PWs) bands (ev): -0.4658 -0.4658 0.2347 0.2347 5.5309 5.5309 6.1945 6.1945 6.3078 6.3078 7.0006 7.0006 7.5034 7.5034 8.1656 8.1656 8.4814 8.4814 9.3484 9.3484 9.7429 9.7429 9.7957 9.7957 10.0296 10.0296 10.0977 10.0977 10.4703 10.4703 10.8611 10.8611 10.8997 10.8997 11.0521 11.0521 11.2513 11.2513 12.3607 12.3607 12.9309 12.9309 14.3285 14.3285 14.4653 14.4653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1317 ( 3523 PWs) bands (ev): -0.3717 -0.3717 0.1227 0.1227 5.6348 5.6348 6.1315 6.1315 6.4229 6.4229 7.0356 7.0356 7.4093 7.4093 7.4153 7.4153 9.2148 9.2148 9.4336 9.4336 9.7322 9.7322 9.7949 9.7949 10.0410 10.0410 10.2039 10.2039 10.4244 10.4244 10.5328 10.5328 10.7446 10.7446 11.0213 11.0213 11.7683 11.7683 12.5407 12.5407 13.0978 13.0978 13.7537 13.7537 14.2920 14.2920 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 0.0000 0.0000 k = 0.1111 0.1925-0.2633 ( 3544 PWs) bands (ev): -0.1371 -0.1371 -0.1297 -0.1297 5.9016 5.9016 5.9113 5.9113 6.7356 6.7356 6.7364 6.7364 7.2258 7.2258 7.2494 7.2494 9.5826 9.5826 9.6126 9.6126 9.6567 9.6567 9.6720 9.6720 10.2606 10.2606 10.2714 10.2714 10.3916 10.3916 10.4491 10.4491 10.6559 10.6559 10.6782 10.6782 12.6754 12.6754 12.6848 12.6848 13.0186 13.0186 13.0769 13.0769 14.4240 14.4250 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 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3536 PWs) bands (ev): 0.0683 0.0683 0.6020 0.6020 5.7371 5.7371 5.7948 5.7948 6.3531 6.3531 7.5412 7.5412 7.6586 7.6586 8.2258 8.2258 8.9953 8.9953 9.4318 9.4318 9.6386 9.6386 9.7515 9.7515 10.0465 10.0465 10.1565 10.1565 10.4712 10.4712 10.7229 10.7229 10.9100 10.9100 11.0279 11.0279 11.3725 11.3725 11.4305 11.4305 12.8818 12.8818 13.8201 13.8201 13.9709 13.9709 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 0.7727 0.7727 0.0459 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1317 ( 3542 PWs) bands (ev): 0.1448 0.1448 0.5234 0.5234 5.6591 5.6591 5.7621 5.7621 6.5332 6.5332 7.1859 7.1859 7.7539 7.7539 8.1245 8.1245 9.3630 9.3630 9.5003 9.5003 9.6820 9.6820 9.7366 9.7366 10.0866 10.0866 10.2081 10.2081 10.4732 10.4732 10.5652 10.5652 10.7016 10.7016 11.0653 11.0653 11.4676 11.4676 11.8151 11.8151 12.6915 12.6915 13.4727 13.4727 13.8721 13.8721 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.2633 ( 3534 PWs) bands (ev): 0.3220 0.3220 0.3438 0.3438 5.6683 5.6683 5.6721 5.6721 6.8094 6.8094 6.8104 6.8104 7.9025 7.9025 7.9417 7.9417 9.5719 9.5719 9.5983 9.5983 9.7350 9.7350 9.7374 9.7374 10.2203 10.2203 10.2729 10.2729 10.4192 10.4192 10.4194 10.4194 10.7587 10.7587 10.7589 10.7589 12.0421 12.0421 12.0825 12.0825 12.5585 12.5585 12.5863 12.5863 14.1903 14.1905 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 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3536 PWs) bands (ev): 0.5960 0.5960 0.8986 0.8986 5.6028 5.6028 6.0514 6.0514 6.6749 6.6749 7.0068 7.0068 8.4119 8.4119 8.9099 8.9099 9.3716 9.3716 9.4908 9.4908 9.7457 9.7457 9.7957 9.7957 10.1243 10.1243 10.2519 10.2519 10.4252 10.4252 10.5137 10.5137 10.6518 10.6518 10.9481 10.9481 11.0524 11.0524 11.3358 11.3358 12.1007 12.1007 12.6081 12.6081 12.7899 12.7899 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 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1317 ( 3544 PWs) bands (ev): 0.6452 0.6452 0.8622 0.8622 5.6025 5.6025 5.8611 5.8611 6.7876 6.7876 6.9311 6.9311 8.4642 8.4642 8.7985 8.7985 9.4681 9.4681 9.5770 9.5770 9.6929 9.6929 9.9071 9.9071 10.0935 10.0935 10.2804 10.2804 10.4789 10.4789 10.5478 10.5478 10.7084 10.7084 10.8404 10.8404 11.2281 11.2281 11.5161 11.5161 11.9293 11.9293 12.5181 12.5181 12.8385 12.8385 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2633 ( 3550 PWs) bands (ev): 0.7408 0.7408 0.7793 0.7793 5.6545 5.6545 5.6629 5.6629 6.8550 6.8550 6.8602 6.8602 8.5836 8.5836 8.6283 8.6283 9.5937 9.5937 9.5956 9.5956 9.7798 9.7798 9.7823 9.7823 10.2648 10.2648 10.3255 10.3255 10.4884 10.4884 10.5329 10.5329 10.8173 10.8173 10.8215 10.8215 11.3493 11.3493 11.3867 11.3867 12.2126 12.2126 12.2398 12.2398 13.1826 13.1826 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 0.9493 0.9493 0.5448 0.5448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3546 PWs) bands (ev): 0.8338 0.8338 0.9907 0.9907 5.5817 5.5817 6.3112 6.3112 6.6836 6.6836 6.9803 6.9803 8.8107 8.8107 8.9148 8.9148 9.5312 9.5312 9.5553 9.5553 9.6523 9.6523 10.0274 10.0274 10.0605 10.0605 10.4230 10.4230 10.4529 10.4529 10.4959 10.4959 10.6630 10.6630 10.7883 10.7883 10.9233 10.9233 11.2902 11.2902 11.6201 11.6201 11.8468 11.8468 12.7198 12.7198 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1317 ( 3549 PWs) bands (ev): 0.8628 0.8628 0.9792 0.9792 5.6062 5.6062 6.0508 6.0508 6.7124 6.7124 7.0127 7.0127 8.8317 8.8317 8.8773 8.8773 9.5697 9.5697 9.6484 9.6484 9.6857 9.6857 9.9231 9.9231 10.0887 10.0887 10.3912 10.3912 10.4669 10.4669 10.5256 10.5256 10.7197 10.7197 10.8106 10.8106 11.2497 11.2497 11.4836 11.4836 11.5701 11.5701 11.9205 11.9205 12.4173 12.4173 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.2633 ( 3542 PWs) bands (ev): 0.9065 0.9065 0.9529 0.9529 5.7295 5.7295 5.7436 5.7436 6.8581 6.8581 6.8674 6.8674 8.8344 8.8344 8.8689 8.8689 9.6283 9.6283 9.6447 9.6447 9.7545 9.7545 9.7841 9.7841 10.3288 10.3288 10.3811 10.3811 10.4851 10.4851 10.6023 10.6023 10.8323 10.8323 10.8417 10.8417 11.2139 11.2139 11.2155 11.2155 12.0878 12.0878 12.1037 12.1037 12.5503 12.5503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3560 PWs) bands (ev): 0.5519 0.5519 0.8952 0.8952 5.7539 5.7539 6.0331 6.0331 6.5949 6.5949 7.1308 7.1308 8.1237 8.1237 8.7605 8.7605 9.2292 9.2292 9.4332 9.4332 9.6372 9.6372 9.8147 9.8147 10.1769 10.1769 10.2871 10.2871 10.4240 10.4240 10.5383 10.5383 10.7185 10.7185 10.9104 10.9104 10.9193 10.9193 11.3998 11.3998 12.3658 12.3658 12.4930 12.4930 12.5414 12.5414 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 0.3139 0.3139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1317 ( 3541 PWs) bands (ev): 0.6056 0.6056 0.8527 0.8527 5.7448 5.7448 5.8580 5.8580 6.7495 6.7495 6.9873 6.9873 8.1937 8.1937 8.6103 8.6103 9.3615 9.3615 9.5325 9.5325 9.6820 9.6820 9.8489 9.8489 10.1376 10.1376 10.2968 10.2968 10.4689 10.4689 10.5392 10.5392 10.6434 10.6434 11.0126 11.0126 11.1429 11.1429 11.4557 11.4557 11.9051 11.9051 12.4237 12.4237 13.0140 13.0140 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 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2633 ( 3556 PWs) bands (ev): 0.7081 0.7081 0.7614 0.7614 5.7309 5.7309 5.7399 5.7399 6.8520 6.8520 6.8592 6.8592 8.3370 8.3370 8.4034 8.4034 9.5129 9.5129 9.5277 9.5277 9.8260 9.8260 9.8362 9.8362 10.2164 10.2164 10.3138 10.3138 10.4258 10.4258 10.4503 10.4503 10.7978 10.7978 10.8227 10.8227 11.4092 11.4092 11.4497 11.4497 12.0719 12.0719 12.1055 12.1055 13.6354 13.6359 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 0.1868 0.1868 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3549 PWs) bands (ev): 0.9020 0.9020 1.0633 1.0633 5.9732 5.9732 6.4102 6.4102 6.7878 6.7878 7.0713 7.0713 8.1182 8.1182 8.7030 8.7030 8.8158 8.8158 9.6903 9.6903 9.8844 9.8844 9.9511 9.9511 10.0342 10.0342 10.3288 10.3288 10.4796 10.4796 10.5163 10.5163 10.7956 10.7956 10.8790 10.8790 10.9076 10.9076 11.3431 11.3431 11.4668 11.4668 11.7600 11.7600 12.0669 12.0669 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 0.9674 0.9674 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1317 ( 3547 PWs) bands (ev): 0.9280 0.9280 1.0554 1.0554 5.9790 5.9790 6.2328 6.2328 6.7617 6.7617 7.0826 7.0826 8.1397 8.1397 8.3628 8.3628 9.2608 9.2608 9.6814 9.6814 9.9007 9.9007 9.9744 9.9744 10.0406 10.0406 10.3208 10.3208 10.4557 10.4557 10.5351 10.5351 10.6604 10.6604 10.9724 10.9724 11.1938 11.1938 11.3286 11.3286 11.5412 11.5412 11.7559 11.7559 12.1955 12.1955 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 0.9885 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.2633 ( 3538 PWs) bands (ev): 0.9616 0.9616 1.0400 1.0400 6.0190 6.0190 6.0387 6.0387 6.8870 6.8870 6.9113 6.9113 8.1746 8.1746 8.2265 8.2265 9.5998 9.5998 9.6004 9.6004 9.9198 9.9198 9.9343 9.9343 10.1759 10.1759 10.2624 10.2624 10.4595 10.4595 10.5438 10.5438 10.7678 10.7678 10.7739 10.7739 11.3065 11.3065 11.3113 11.3113 11.6355 11.6355 11.6626 11.6626 13.1556 13.1556 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 0.9977 0.9977 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3576 PWs) bands (ev): 1.0295 1.0295 1.1245 1.1245 6.4879 6.4879 6.6871 6.6871 6.6909 6.6909 7.4465 7.4465 7.4537 7.4537 8.3328 8.3328 8.3380 8.3380 9.9123 9.9123 9.9752 9.9752 10.0130 10.0130 10.0726 10.0726 10.1571 10.1571 10.4763 10.4763 10.7147 10.7147 10.7860 10.7860 10.8232 10.8232 10.8711 10.8711 11.2712 11.2712 11.4208 11.4208 11.6456 11.6456 12.1796 12.1796 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 0.9998 0.9998 0.0892 0.0892 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1317 ( 3534 PWs) bands (ev): 1.0391 1.0391 1.1344 1.1344 6.5444 6.5444 6.5499 6.5499 6.6206 6.6206 7.4985 7.4985 7.5049 7.5049 7.6001 7.6001 9.1071 9.1071 9.9336 9.9336 9.9373 9.9373 10.0218 10.0218 10.0828 10.0828 10.1066 10.1066 10.5049 10.5049 10.5305 10.5305 10.6287 10.6287 11.1819 11.1819 11.1915 11.1915 11.3001 11.3001 11.3332 11.3332 11.4718 11.4718 12.5177 12.5177 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 0.9986 0.9986 0.9839 0.9839 0.0023 0.0023 0.0000 0.0000 k = 0.3333 0.5774-0.2633 ( 3534 PWs) bands (ev): 1.0488 1.0488 1.1444 1.1444 6.4247 6.4247 6.4290 6.4290 6.9527 6.9527 7.0559 7.0559 7.5350 7.5350 7.5410 7.5410 9.7130 9.7130 9.7216 9.7216 9.9843 9.9843 9.9895 9.9895 9.9921 9.9921 10.1000 10.1000 10.4360 10.4360 10.5262 10.5262 10.9002 10.9002 10.9205 10.9205 11.3107 11.3107 11.3324 11.3324 11.3769 11.3769 11.3803 11.3803 13.2775 13.2775 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 0.9969 0.9969 0.9848 0.9848 0.7118 0.7118 0.6585 0.6585 0.0000 0.0000 the Fermi energy is 11.3892 ev ! total energy = -248.30312399 Ry Harris-Foulkes estimate = -248.30312399 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -40.96177294 Ry hartree contribution = 62.58944258 Ry xc contribution = -106.43457403 Ry ewald contribution = -163.49598807 Ry smearing contrib. (-TS) = -0.00023153 Ry convergence has been achieved in 14 iterations Writing output data file ZrNiP.save init_run : 1.58s CPU 1.68s WALL ( 1 calls) electrons : 50.02s CPU 50.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 1.45s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.50s CPU 43.29s WALL ( 14 calls) sum_band : 6.57s CPU 6.68s WALL ( 14 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.02s CPU 0.03s WALL ( 15 calls) newd : 0.88s CPU 0.90s WALL ( 15 calls) mix_rho : 0.03s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 1044 calls) cegterg : 40.36s CPU 40.98s WALL ( 504 calls) Called by sum_band: sum_band:bec : 2.13s CPU 2.11s WALL ( 504 calls) addusdens : 0.39s CPU 0.39s WALL ( 14 calls) Called by *egterg: h_psi : 24.65s CPU 25.06s WALL ( 2295 calls) s_psi : 1.84s CPU 1.88s WALL ( 2295 calls) g_psi : 0.06s CPU 0.06s WALL ( 1755 calls) cdiaghg : 11.11s CPU 11.26s WALL ( 2259 calls) cegterg:over : 1.31s CPU 1.28s WALL ( 1755 calls) cegterg:upda : 0.90s CPU 1.02s WALL ( 1755 calls) cegterg:last : 0.50s CPU 0.49s WALL ( 590 calls) cdiaghg:chol : 0.69s CPU 0.66s WALL ( 2259 calls) cdiaghg:inve : 0.36s CPU 0.38s WALL ( 2259 calls) cdiaghg:para : 0.58s CPU 0.66s WALL ( 4518 calls) Called by h_psi: h_psi:vloc : 19.74s CPU 20.13s WALL ( 2295 calls) h_psi:vnl : 4.86s CPU 4.87s WALL ( 2295 calls) add_vuspsi : 2.38s CPU 2.41s WALL ( 2295 calls) General routines calbec : 3.10s CPU 3.09s WALL ( 2799 calls) fft : 0.08s CPU 0.08s WALL ( 449 calls) ffts : 0.03s CPU 0.02s WALL ( 116 calls) fftw : 21.64s CPU 22.22s WALL ( 333496 calls) interpolate : 0.06s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 9.08s CPU 9.22s WALL ( 334061 calls) PWSCF : 54.70s CPU 56.86s WALL This run was terminated on: 20:56: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=