Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15: 0 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 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 29 29 9 625 625 107 Max 30 30 10 628 628 110 Sum 1051 1051 327 22545 22545 3915 bravais-lattice index = 14 lattice parameter (alat) = 10.0224 a.u. unit-cell volume = 472.0587 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 10.022435 celldm(2)= 1.000000 celldm(3)= 0.706684 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.748162 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.748162 0.663516 0.000000 ) a(3) = ( 0.000000 0.000000 0.706684 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.127573 -0.000000 ) b(2) = ( 0.000000 1.507124 -0.000000 ) b(3) = ( 0.000000 0.000000 1.415060 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.3533419 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3533419 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2021514), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.4043028), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.6064543), wk = 0.0058309 k( 5) = ( 0.0000000 0.2153034 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.2153034 0.2021514), wk = 0.0116618 k( 7) = ( 0.0000000 0.2153034 0.4043028), wk = 0.0116618 k( 8) = ( 0.0000000 0.2153034 0.6064543), wk = 0.0116618 k( 9) = ( 0.0000000 0.4306068 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.4306068 0.2021514), wk = 0.0116618 k( 11) = ( 0.0000000 0.4306068 0.4043028), wk = 0.0116618 k( 12) = ( 0.0000000 0.4306068 0.6064543), wk = 0.0116618 k( 13) = ( 0.0000000 0.6459102 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.6459102 0.2021514), wk = 0.0116618 k( 15) = ( 0.0000000 0.6459102 0.4043028), wk = 0.0116618 k( 16) = ( 0.0000000 0.6459102 0.6064543), wk = 0.0116618 k( 17) = ( 0.1428571 0.1610819 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.1610819 0.2021514), wk = 0.0116618 k( 19) = ( 0.1428571 0.1610819 0.4043028), wk = 0.0116618 k( 20) = ( 0.1428571 0.1610819 0.6064543), wk = 0.0116618 k( 21) = ( 0.1428571 0.3763853 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.3763853 0.2021514), wk = 0.0116618 k( 23) = ( 0.1428571 0.3763853 0.4043028), wk = 0.0116618 k( 24) = ( 0.1428571 0.3763853 0.6064543), wk = 0.0116618 k( 25) = ( 0.1428571 0.5916887 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.5916887 0.2021514), wk = 0.0116618 k( 27) = ( 0.1428571 0.5916887 0.4043028), wk = 0.0116618 k( 28) = ( 0.1428571 0.5916887 0.6064543), wk = 0.0116618 k( 29) = ( 0.1428571 0.8069921 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.8069921 0.2021514), wk = 0.0116618 k( 31) = ( 0.1428571 0.8069921 0.4043028), wk = 0.0116618 k( 32) = ( 0.1428571 0.8069921 0.6064543), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4848282 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4848282 0.2021514), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4848282 0.4043028), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4848282 0.6064543), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2695249 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2695249 0.2021514), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2695249 0.4043028), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2695249 0.6064543), wk = 0.0116618 k( 41) = ( 0.1428571 -0.0542215 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0542215 0.2021514), wk = 0.0116618 k( 43) = ( 0.1428571 -0.0542215 0.4043028), wk = 0.0116618 k( 44) = ( 0.1428571 -0.0542215 0.6064543), wk = 0.0116618 k( 45) = ( 0.2857143 0.3221638 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.3221638 0.2021514), wk = 0.0116618 k( 47) = ( 0.2857143 0.3221638 0.4043028), wk = 0.0116618 k( 48) = ( 0.2857143 0.3221638 0.6064543), wk = 0.0116618 k( 49) = ( 0.2857143 0.5374672 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.5374672 0.2021514), wk = 0.0116618 k( 51) = ( 0.2857143 0.5374672 0.4043028), wk = 0.0116618 k( 52) = ( 0.2857143 0.5374672 0.6064543), wk = 0.0116618 k( 53) = ( 0.2857143 0.7527706 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.7527706 0.2021514), wk = 0.0116618 k( 55) = ( 0.2857143 0.7527706 0.4043028), wk = 0.0116618 k( 56) = ( 0.2857143 0.7527706 0.6064543), wk = 0.0116618 k( 57) = ( 0.2857143 0.9680740 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.9680740 0.2021514), wk = 0.0116618 k( 59) = ( 0.2857143 0.9680740 0.4043028), wk = 0.0116618 k( 60) = ( 0.2857143 0.9680740 0.6064543), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3237463 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3237463 0.2021514), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3237463 0.4043028), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3237463 0.6064543), wk = 0.0116618 k( 65) = ( 0.2857143 -0.1084429 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.1084429 0.2021514), wk = 0.0116618 k( 67) = ( 0.2857143 -0.1084429 0.4043028), wk = 0.0116618 k( 68) = ( 0.2857143 -0.1084429 0.6064543), wk = 0.0116618 k( 69) = ( 0.2857143 0.1068605 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.1068605 0.2021514), wk = 0.0116618 k( 71) = ( 0.2857143 0.1068605 0.4043028), wk = 0.0116618 k( 72) = ( 0.2857143 0.1068605 0.6064543), wk = 0.0116618 k( 73) = ( 0.4285714 0.4832458 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.4832458 0.2021514), wk = 0.0116618 k( 75) = ( 0.4285714 0.4832458 0.4043028), wk = 0.0116618 k( 76) = ( 0.4285714 0.4832458 0.6064543), wk = 0.0116618 k( 77) = ( 0.4285714 0.6985491 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.6985491 0.2021514), wk = 0.0116618 k( 79) = ( 0.4285714 0.6985491 0.4043028), wk = 0.0116618 k( 80) = ( 0.4285714 0.6985491 0.6064543), wk = 0.0116618 k( 81) = ( 0.4285714 0.9138525 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.9138525 0.2021514), wk = 0.0116618 k( 83) = ( 0.4285714 0.9138525 0.4043028), wk = 0.0116618 k( 84) = ( 0.4285714 0.9138525 0.6064543), wk = 0.0116618 k( 85) = ( 0.4285714 1.1291559 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.1291559 0.2021514), wk = 0.0116618 k( 87) = ( 0.4285714 1.1291559 0.4043028), wk = 0.0116618 k( 88) = ( 0.4285714 1.1291559 0.6064543), wk = 0.0116618 k( 89) = ( 0.4285714 -0.1626644 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1626644 0.2021514), wk = 0.0116618 k( 91) = ( 0.4285714 -0.1626644 0.4043028), wk = 0.0116618 k( 92) = ( 0.4285714 -0.1626644 0.6064543), wk = 0.0116618 k( 93) = ( 0.4285714 0.0526390 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.0526390 0.2021514), wk = 0.0116618 k( 95) = ( 0.4285714 0.0526390 0.4043028), wk = 0.0116618 k( 96) = ( 0.4285714 0.0526390 0.6064543), wk = 0.0116618 k( 97) = ( 0.4285714 0.2679424 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.2679424 0.2021514), wk = 0.0116618 k( 99) = ( 0.4285714 0.2679424 0.4043028), wk = 0.0116618 k( 100) = ( 0.4285714 0.2679424 0.6064543), wk = 0.0116618 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 17) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0116618 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0116618 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0116618 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0116618 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0116618 k( 45) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0116618 k( 47) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0116618 k( 48) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0116618 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0116618 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0116618 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0116618 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0116618 k( 69) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0116618 k( 73) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0116618 k( 76) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0116618 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0116618 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 k( 89) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0116618 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0116618 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0116618 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0116618 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0116618 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0116618 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0116618 Dense grid: 22545 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 168, 24) NL pseudopotentials 0.13 Mb ( 84, 100) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 627) G-vector shells 0.00 Mb ( 324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 168, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 100, 2, 24) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 15.99457, renormalised to 16.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 24.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 2.7 total cpu time spent up to now is 10.5 secs total energy = -42.63785161 Ry Harris-Foulkes estimate = -42.67327125 Ry estimated scf accuracy < 0.06344127 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 2.2 total cpu time spent up to now is 14.0 secs total energy = -42.64723007 Ry Harris-Foulkes estimate = -42.66339601 Ry estimated scf accuracy < 0.02841719 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.4 secs total energy = -42.65526992 Ry Harris-Foulkes estimate = -42.65648952 Ry estimated scf accuracy < 0.00251160 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 6.0 total cpu time spent up to now is 22.9 secs total energy = -42.65600147 Ry Harris-Foulkes estimate = -42.65601001 Ry estimated scf accuracy < 0.00007936 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.96E-07, avg # of iterations = 5.5 total cpu time spent up to now is 28.3 secs total energy = -42.65603059 Ry Harris-Foulkes estimate = -42.65603124 Ry estimated scf accuracy < 0.00000346 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 3.8 total cpu time spent up to now is 32.7 secs total energy = -42.65603207 Ry Harris-Foulkes estimate = -42.65603229 Ry estimated scf accuracy < 0.00000034 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.2 total cpu time spent up to now is 36.8 secs total energy = -42.65603220 Ry Harris-Foulkes estimate = -42.65603223 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 2.8 total cpu time spent up to now is 40.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2791 PWs) bands (ev): -1.0812 -1.0812 2.5739 2.5739 6.4598 6.4598 7.5389 7.5389 8.1531 8.1531 8.5964 8.5964 9.2884 9.2884 9.9988 9.9988 10.0922 10.0922 10.7803 10.7803 11.4935 11.4936 11.7886 11.7886 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 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2022 ( 2792 PWs) bands (ev): -0.8483 -0.8483 2.6888 2.6888 6.5852 6.5852 6.7170 6.7170 7.8741 7.8741 8.7886 8.7886 8.8783 8.8783 9.1705 9.1705 10.0854 10.0854 11.1752 11.1752 11.5620 11.5620 12.0827 12.0827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4043 ( 2804 PWs) bands (ev): -0.1758 -0.1758 2.7576 2.7576 5.6144 5.6144 6.9213 6.9213 7.4353 7.4353 7.8248 7.8248 8.1241 8.1241 8.4547 8.4547 10.8862 10.8862 11.9597 11.9597 12.0312 12.0312 12.5926 12.5926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6065 ( 2820 PWs) bands (ev): 0.8529 0.8529 2.0327 2.0327 5.6467 5.6467 6.5975 6.5975 7.2451 7.2451 7.3608 7.3608 7.4613 7.4613 7.8735 7.8735 12.3397 12.3397 12.6893 12.6893 12.8886 12.8886 12.9283 12.9283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2153-0.0000 ( 2817 PWs) bands (ev): -0.8502 -0.8502 2.7386 2.7386 5.9626 5.9626 7.5071 7.5071 7.9449 7.9449 8.2985 8.2985 9.5303 9.5303 9.7285 9.7285 9.9444 9.9444 10.0775 10.0775 11.3782 11.3782 12.6226 12.6226 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 0.5813 0.5813 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2153 0.2022 ( 2808 PWs) bands (ev): -0.6314 -0.6314 2.8234 2.8234 6.0887 6.0887 6.8819 6.8819 7.7231 7.7231 7.9564 7.9564 8.8206 8.8206 9.2499 9.2499 10.5801 10.5801 11.0242 11.0242 11.6233 11.6233 12.4463 12.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2153 0.4043 ( 2813 PWs) bands (ev): -0.0018 -0.0018 2.7956 2.7956 5.7096 5.7096 6.6557 6.6557 7.2848 7.2848 7.6998 7.6998 7.8921 7.8921 8.5697 8.5697 11.4238 11.4238 11.9097 11.9097 12.1189 12.1189 12.6378 12.6378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2153 0.6065 ( 2824 PWs) bands (ev): 0.9557 0.9557 2.0546 2.0546 5.7637 5.7637 6.5252 6.5252 7.1125 7.1125 7.3700 7.3700 7.5101 7.5101 7.9515 7.9515 12.3405 12.3405 12.5733 12.5734 12.8047 12.8047 13.0272 13.0272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4306-0.0000 ( 2821 PWs) bands (ev): -0.2496 -0.2496 3.1310 3.1310 5.2812 5.2812 6.7380 6.7380 7.4888 7.4888 7.6461 7.6461 8.7863 8.7863 10.0239 10.0239 10.1838 10.1838 10.5555 10.5555 11.2967 11.2967 12.0513 12.0513 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4306 0.2022 ( 2818 PWs) bands (ev): -0.0725 -0.0725 3.1233 3.1233 5.4434 5.4434 6.6812 6.6812 7.0666 7.0666 7.4071 7.4071 8.5090 8.5090 9.3962 9.3962 10.9066 10.9066 11.0852 11.0852 11.7191 11.7191 12.4100 12.4100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4306 0.4043 ( 2827 PWs) bands (ev): 0.4336 0.4336 2.8465 2.8465 5.7307 5.7307 6.4670 6.4670 6.8192 6.8192 7.2227 7.2227 8.0281 8.0281 8.6836 8.6836 11.5911 11.5911 11.8457 11.8457 12.4952 12.4952 12.8781 12.8781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4306 0.6065 ( 2825 PWs) bands (ev): 1.1978 1.1978 2.0928 2.0928 5.9932 5.9932 6.3631 6.3631 6.9366 6.9366 7.2358 7.2358 7.7898 7.7898 8.1123 8.1123 11.9287 11.9287 12.1374 12.1374 12.9127 12.9128 13.0376 13.0377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6459-0.0000 ( 2801 PWs) bands (ev): 0.3664 0.3664 3.4085 3.4085 5.1123 5.1123 5.7944 5.7944 6.9745 6.9745 7.1909 7.1909 8.3044 8.3044 9.8038 9.8038 10.9485 10.9485 11.0281 11.0281 11.8629 11.8629 12.5655 12.5655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6459 0.2022 ( 2815 PWs) bands (ev): 0.4911 0.4911 3.3029 3.3029 5.1932 5.1932 5.9740 5.9740 6.8836 6.8836 7.0377 7.0377 8.2716 8.2716 9.3961 9.3961 11.0242 11.0242 11.2567 11.2567 12.1596 12.1596 12.6750 12.6750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6459 0.4043 ( 2825 PWs) bands (ev): 0.8511 0.8511 2.8245 2.8245 5.6209 5.6209 6.3058 6.3058 6.7319 6.7319 6.9846 6.9846 8.0484 8.0484 8.7063 8.7063 11.5293 11.5293 11.5656 11.5656 12.5665 12.5665 12.8742 12.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6459 0.6065 ( 2840 PWs) bands (ev): 1.4091 1.4091 2.1063 2.1063 6.1428 6.1428 6.2551 6.2551 6.8636 6.8636 7.1749 7.1749 7.9135 7.9135 8.1961 8.1961 11.8646 11.8646 11.9678 11.9678 12.9430 12.9430 13.1814 13.1814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1611-0.0000 ( 2817 PWs) bands (ev): -0.8502 -0.8502 2.7386 2.7386 5.9626 5.9626 7.5071 7.5071 7.9449 7.9449 8.2985 8.2985 9.5303 9.5303 9.7285 9.7285 9.9444 9.9444 10.0775 10.0775 11.3782 11.3782 12.6226 12.6226 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 0.5813 0.5813 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1611 0.2022 ( 2808 PWs) bands (ev): -0.6314 -0.6314 2.8234 2.8234 6.0887 6.0887 6.8819 6.8819 7.7231 7.7231 7.9564 7.9564 8.8206 8.8206 9.2499 9.2499 10.5801 10.5801 11.0242 11.0242 11.6233 11.6233 12.4463 12.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1611 0.4043 ( 2813 PWs) bands (ev): -0.0018 -0.0018 2.7956 2.7956 5.7096 5.7096 6.6557 6.6557 7.2848 7.2848 7.6998 7.6998 7.8921 7.8921 8.5697 8.5697 11.4237 11.4237 11.9097 11.9097 12.1189 12.1189 12.6378 12.6378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1611 0.6065 ( 2824 PWs) bands (ev): 0.9557 0.9557 2.0546 2.0546 5.7637 5.7637 6.5252 6.5252 7.1125 7.1125 7.3700 7.3700 7.5101 7.5101 7.9515 7.9515 12.3405 12.3405 12.5733 12.5733 12.8046 12.8046 13.0272 13.0273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3764-0.0000 ( 2810 PWs) bands (ev): -0.3326 -0.3326 3.3350 3.3350 4.9577 4.9577 6.8478 6.8478 7.5712 7.5712 7.8397 7.8397 8.8932 8.8932 9.7787 9.7787 9.8935 9.8935 10.7250 10.7250 11.5127 11.5127 12.0879 12.0879 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 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3764 0.2022 ( 2838 PWs) bands (ev): -0.1538 -0.1538 3.2685 3.2685 5.1899 5.1899 6.8289 6.8289 7.0692 7.0692 7.5713 7.5713 8.5878 8.5878 9.2759 9.2759 10.8195 10.8195 11.1107 11.1107 11.8250 11.8250 12.4775 12.4775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3764 0.4043 ( 2812 PWs) bands (ev): 0.3568 0.3568 2.8660 2.8660 5.8311 5.8311 6.3026 6.3026 7.0422 7.0422 7.2107 7.2107 8.1054 8.1054 8.6169 8.6169 11.7976 11.7976 11.8404 11.8404 12.4775 12.4775 12.8817 12.8818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3764 0.6065 ( 2818 PWs) bands (ev): 1.1293 1.1293 2.0447 2.0447 6.3035 6.3035 6.5867 6.5867 6.6822 6.6822 7.1734 7.1734 7.8267 7.8267 8.0742 8.0742 12.3639 12.3639 12.5022 12.5022 12.5424 12.5424 12.6466 12.6467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5917-0.0000 ( 2823 PWs) bands (ev): 0.2976 0.2976 3.7469 3.7469 4.5020 4.5020 5.9640 5.9640 7.0028 7.0028 7.4862 7.4862 8.3869 8.3869 10.0596 10.0596 10.5210 10.5210 10.6108 10.6108 11.9088 11.9088 12.5335 12.5335 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5917 0.2022 ( 2825 PWs) bands (ev): 0.4228 0.4228 3.5352 3.5352 4.6840 4.6840 6.2216 6.2216 6.9020 6.9020 7.2139 7.2139 8.3876 8.3876 9.5156 9.5156 10.4804 10.4804 11.3432 11.3432 12.1878 12.1879 12.6333 12.6333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5917 0.4043 ( 2825 PWs) bands (ev): 0.7857 0.7857 2.8808 2.8808 5.3442 5.3442 6.6660 6.6660 6.7680 6.7680 6.9385 6.9385 8.1950 8.1950 8.7386 8.7386 11.1165 11.1165 11.9556 11.9556 12.3083 12.3083 12.8757 12.8757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5917 0.6065 ( 2831 PWs) bands (ev): 1.3543 1.3543 2.0822 2.0822 6.1366 6.1366 6.4589 6.4589 6.7980 6.7980 7.1426 7.1426 8.0682 8.0682 8.2603 8.2603 11.8637 11.8637 12.1815 12.1815 12.3383 12.3383 12.9338 12.9338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8070-0.0000 ( 2819 PWs) bands (ev): 0.4472 0.4472 3.3517 3.3517 4.8498 4.8498 6.2075 6.2075 6.9007 6.9007 7.1095 7.1095 8.3638 8.3638 9.6224 9.6224 10.8613 10.8613 11.2634 11.2634 11.7497 11.7497 12.4810 12.4811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8070 0.2022 ( 2815 PWs) bands (ev): 0.5716 0.5716 3.2522 3.2522 5.0286 5.0286 6.1373 6.1373 6.9314 6.9314 6.9756 6.9756 8.3081 8.3081 9.4425 9.4425 10.6071 10.6071 11.5403 11.5403 11.9202 11.9202 12.5535 12.5537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8070 0.4043 ( 2823 PWs) bands (ev): 0.9295 0.9295 2.8231 2.8231 5.4684 5.4684 6.1670 6.1670 6.8264 6.8264 7.0096 7.0096 8.1325 8.1325 8.8888 8.8888 10.7177 10.7177 11.9597 11.9597 12.2676 12.2676 12.8545 12.8547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8070 0.6065 ( 2832 PWs) bands (ev): 1.4787 1.4787 2.1523 2.1523 5.8379 5.8379 6.0581 6.0581 7.0197 7.0197 7.2010 7.2010 8.0766 8.0766 8.3515 8.3515 11.2147 11.2147 11.7720 11.7720 13.0380 13.0380 13.2598 13.2598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4848 0.0000 ( 2805 PWs) bands (ev): -0.0430 -0.0430 2.7881 2.7881 5.7847 5.7847 6.4851 6.4851 7.2961 7.2961 7.5608 7.5608 8.8090 8.8090 9.7246 9.7246 10.5548 10.5548 10.8619 10.8619 11.3310 11.3310 11.4831 11.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4848 0.2022 ( 2819 PWs) bands (ev): 0.1303 0.1303 2.8520 2.8520 5.9205 5.9205 6.2541 6.2541 6.9682 6.9682 7.4162 7.4162 8.4554 8.4554 9.4503 9.4503 10.9015 10.9015 11.1335 11.1335 11.7572 11.7572 12.0379 12.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4848 0.4043 ( 2829 PWs) bands (ev): 0.6254 0.6254 2.7949 2.7949 5.5630 5.5630 6.1638 6.1638 6.8930 6.8930 7.3175 7.3175 8.0044 8.0044 8.9164 8.9164 10.9159 10.9159 11.8767 11.8767 12.2604 12.2604 12.5967 12.5967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4848 0.6065 ( 2824 PWs) bands (ev): 1.3697 1.3697 2.2114 2.2114 5.5224 5.5224 5.8388 5.8388 7.1907 7.1907 7.2922 7.2922 8.0034 8.0034 8.4187 8.4187 11.0166 11.0166 11.4644 11.4644 12.9695 12.9695 13.1040 13.1040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2695 0.0000 ( 2807 PWs) bands (ev): -0.6503 -0.6503 2.4578 2.4578 6.2349 6.2349 7.3197 7.3197 7.8959 7.8959 8.0295 8.0295 9.5650 9.5650 9.7651 9.7651 10.2347 10.2347 10.3996 10.3996 10.8268 10.8268 12.1693 12.1694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2695 0.2022 ( 2811 PWs) bands (ev): -0.4366 -0.4366 2.5972 2.5972 6.1042 6.1042 7.1007 7.1007 7.3640 7.3640 7.8796 7.8796 8.7674 8.7674 9.6521 9.6521 10.3984 10.3984 11.0285 11.0285 11.2952 11.2952 12.4736 12.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2695 0.4043 ( 2817 PWs) bands (ev): 0.1792 0.1792 2.7697 2.7697 5.2607 5.2607 6.8897 6.8897 7.2028 7.2028 7.5957 7.5957 7.9248 7.9248 8.8924 8.8924 11.1138 11.1138 11.6195 11.6195 11.8533 11.8533 12.5576 12.5576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2695 0.6065 ( 2818 PWs) bands (ev): 1.1183 1.1183 2.1879 2.1879 5.2472 5.2472 6.0570 6.0570 7.3401 7.3401 7.4553 7.4553 7.7412 7.7412 8.2548 8.2548 11.4890 11.4890 12.0258 12.0258 12.6146 12.6146 12.7980 12.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0542 0.0000 ( 2799 PWs) bands (ev): -0.9698 -0.9698 2.4317 2.4317 6.4240 6.4240 7.6200 7.6200 8.2347 8.2347 8.4708 8.4708 9.1921 9.1921 10.0718 10.0718 10.1678 10.1678 10.6261 10.6261 11.3364 11.3364 11.6855 11.6856 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0542 0.2022 ( 2798 PWs) bands (ev): -0.7399 -0.7399 2.5760 2.5760 6.2454 6.2454 7.0694 7.0694 7.9718 7.9718 8.2874 8.2874 9.2399 9.2399 9.2930 9.2930 10.1297 10.1297 10.8712 10.8712 11.3704 11.3704 12.2566 12.2574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0542 0.4043 ( 2804 PWs) bands (ev): -0.0755 -0.0755 2.7548 2.7548 5.3097 5.3097 7.0709 7.0709 7.5367 7.5367 7.5742 7.5742 8.1969 8.1969 8.7086 8.7086 10.9101 10.9101 11.3989 11.3989 11.8115 11.8115 12.8332 12.8332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0542 0.6065 ( 2817 PWs) bands (ev): 0.9427 0.9427 2.1106 2.1106 5.3355 5.3355 6.3146 6.3146 7.3375 7.3375 7.5329 7.5329 7.5460 7.5460 8.0486 8.0486 12.0894 12.0894 12.3160 12.3160 12.7263 12.7264 12.7545 12.7545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3222-0.0000 ( 2821 PWs) bands (ev): -0.2496 -0.2496 3.1310 3.1310 5.2812 5.2812 6.7380 6.7380 7.4888 7.4888 7.6461 7.6461 8.7863 8.7863 10.0239 10.0239 10.1838 10.1838 10.5555 10.5555 11.2967 11.2967 12.0513 12.0513 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3222 0.2022 ( 2818 PWs) bands (ev): -0.0725 -0.0725 3.1233 3.1233 5.4434 5.4434 6.6812 6.6812 7.0666 7.0666 7.4071 7.4071 8.5090 8.5090 9.3962 9.3962 10.9066 10.9066 11.0852 11.0852 11.7191 11.7191 12.4100 12.4100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3222 0.4043 ( 2827 PWs) bands (ev): 0.4336 0.4336 2.8465 2.8465 5.7307 5.7307 6.4670 6.4670 6.8192 6.8192 7.2227 7.2227 8.0281 8.0281 8.6836 8.6836 11.5911 11.5911 11.8457 11.8457 12.4952 12.4952 12.8781 12.8781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3222 0.6065 ( 2825 PWs) bands (ev): 1.1978 1.1978 2.0928 2.0928 5.9932 5.9932 6.3631 6.3631 6.9366 6.9366 7.2358 7.2358 7.7898 7.7898 8.1123 8.1123 11.9287 11.9287 12.1374 12.1374 12.9129 12.9129 13.0378 13.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5375-0.0000 ( 2823 PWs) bands (ev): 0.2976 0.2976 3.7469 3.7469 4.5020 4.5020 5.9640 5.9640 7.0028 7.0028 7.4862 7.4862 8.3869 8.3869 10.0596 10.0596 10.5210 10.5210 10.6108 10.6108 11.9087 11.9088 12.5334 12.5334 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5375 0.2022 ( 2825 PWs) bands (ev): 0.4228 0.4228 3.5352 3.5352 4.6840 4.6840 6.2216 6.2216 6.9020 6.9020 7.2139 7.2139 8.3876 8.3876 9.5156 9.5156 10.4804 10.4804 11.3432 11.3432 12.1879 12.1879 12.6332 12.6333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5375 0.4043 ( 2825 PWs) bands (ev): 0.7857 0.7857 2.8808 2.8808 5.3442 5.3442 6.6660 6.6660 6.7680 6.7680 6.9385 6.9385 8.1950 8.1950 8.7386 8.7386 11.1165 11.1165 11.9556 11.9556 12.3083 12.3083 12.8756 12.8757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5375 0.6065 ( 2831 PWs) bands (ev): 1.3543 1.3543 2.0822 2.0822 6.1366 6.1366 6.4589 6.4589 6.7980 6.7980 7.1426 7.1426 8.0682 8.0682 8.2603 8.2603 11.8637 11.8637 12.1815 12.1815 12.3383 12.3384 12.9336 12.9340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7528-0.0000 ( 2806 PWs) bands (ev): 0.4805 0.4805 3.4332 3.4332 4.5280 4.5280 6.4603 6.4603 6.8586 6.8586 7.2068 7.2068 8.4387 8.4387 9.5658 9.5658 10.5844 10.5844 11.1445 11.1445 11.8012 11.8013 12.2958 12.2958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7528 0.2022 ( 2809 PWs) bands (ev): 0.6049 0.6049 3.3069 3.3069 4.7384 4.7384 6.3053 6.3053 6.9440 6.9440 7.0568 7.0568 8.3904 8.3904 9.7329 9.7329 9.9609 9.9609 11.6520 11.6520 11.8070 11.8070 12.4001 12.4001 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 0.2920 0.2920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7528 0.4043 ( 2825 PWs) bands (ev): 0.9625 0.9625 2.8516 2.8516 5.2266 5.2266 6.2201 6.2201 6.9007 6.9007 7.0046 7.0046 8.2925 8.2925 9.1321 9.1321 10.1800 10.1800 11.8621 11.8621 12.2390 12.2390 12.8136 12.8136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7528 0.6065 ( 2819 PWs) bands (ev): 1.5099 1.5099 2.1799 2.1799 5.6539 5.6539 5.9781 5.9781 7.0787 7.0787 7.2054 7.2054 8.2788 8.2788 8.5213 8.5213 10.8398 10.8398 11.5371 11.5371 12.9791 12.9791 13.2601 13.2601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9681-0.0000 ( 2810 PWs) bands (ev): 0.1507 0.1507 2.5531 2.5531 5.6496 5.6496 6.8304 6.8304 7.1487 7.1487 7.6874 7.6874 8.9339 8.9339 9.2120 9.2120 10.6813 10.6813 10.9563 10.9563 11.2643 11.2643 11.3856 11.3856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9681 0.2022 ( 2818 PWs) bands (ev): 0.3203 0.3203 2.6529 2.6529 5.7367 5.7367 6.3922 6.3922 6.9386 6.9386 7.5968 7.5968 8.4316 8.4316 9.4754 9.4754 10.4536 10.4536 11.4231 11.4232 11.7066 11.7067 11.8115 11.8116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9681 0.4043 ( 2814 PWs) bands (ev): 0.8058 0.8058 2.7379 2.7379 5.4650 5.4650 5.7173 5.7173 7.0638 7.0638 7.3961 7.3961 8.2741 8.2741 9.3138 9.3138 10.0276 10.0276 11.5928 11.5928 12.2435 12.2435 12.4865 12.4865 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9681 0.6065 ( 2820 PWs) bands (ev): 1.5324 1.5324 2.3189 2.3189 5.1877 5.1877 5.4138 5.4138 7.2488 7.2488 7.2969 7.2969 8.5868 8.5868 8.9810 8.9810 10.0219 10.0219 10.7023 10.7023 12.9693 12.9694 13.0408 13.0408 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3237 0.0000 ( 2796 PWs) bands (ev): -0.3415 -0.3415 2.0623 2.0623 6.5403 6.5403 6.9910 6.9910 7.7749 7.7749 8.2283 8.2283 9.2668 9.2668 9.7432 9.7432 10.4689 10.4689 10.6648 10.6648 10.8713 10.8713 11.3358 11.3358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3237 0.2022 ( 2819 PWs) bands (ev): -0.1368 -0.1368 2.2505 2.2505 6.2358 6.2358 6.8505 6.8505 7.2490 7.2490 8.0851 8.0851 8.7444 8.7444 9.7150 9.7150 10.4631 10.4631 10.9421 10.9421 11.0718 11.0718 12.1502 12.1503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3237 0.4043 ( 2820 PWs) bands (ev): 0.4552 0.4552 2.6486 2.6486 4.9950 4.9950 6.3756 6.3756 7.4211 7.4211 7.8345 7.8345 8.0773 8.0773 9.2697 9.2697 10.3964 10.3964 11.5431 11.5431 11.6934 11.6934 12.0554 12.0554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3237 0.6065 ( 2815 PWs) bands (ev): 1.3644 1.3644 2.3773 2.3773 4.6968 4.6968 5.4993 5.4993 7.4392 7.4392 7.5447 7.5447 8.3186 8.3186 8.7807 8.7807 10.4584 10.4584 11.0489 11.0489 12.4743 12.4743 12.7397 12.7397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1084-0.0000 ( 2811 PWs) bands (ev): -0.6756 -0.6756 2.0606 2.0606 6.4545 6.4545 7.5737 7.5737 8.2346 8.2346 8.4450 8.4450 9.0855 9.0855 10.2520 10.2520 10.3507 10.3507 10.4108 10.4108 10.7766 10.7766 11.9929 11.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1084 0.2022 ( 2809 PWs) bands (ev): -0.4543 -0.4543 2.2569 2.2569 6.1228 6.1228 7.0934 7.0934 7.8761 7.8761 8.2465 8.2465 9.4008 9.4008 9.6499 9.6499 10.1311 10.1311 10.3377 10.3377 11.0263 11.0263 12.5487 12.5498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1084 0.4043 ( 2807 PWs) bands (ev): 0.1869 0.1869 2.6747 2.6747 4.9105 4.9105 6.7537 6.7537 7.6026 7.6026 7.8252 7.8252 8.3692 8.3692 9.0597 9.0597 10.5775 10.5775 11.1873 11.1873 11.3486 11.3486 12.5782 12.5787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1084 0.6065 ( 2811 PWs) bands (ev): 1.1756 1.1756 2.3067 2.3067 4.7332 4.7332 5.7450 5.7450 7.5829 7.5829 7.7443 7.7443 7.8456 7.8456 8.3957 8.3957 11.2311 11.2311 12.0762 12.0762 12.1658 12.1658 12.4581 12.4581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1069-0.0000 ( 2807 PWs) bands (ev): -0.6503 -0.6503 2.4578 2.4578 6.2349 6.2349 7.3197 7.3197 7.8959 7.8959 8.0295 8.0295 9.5650 9.5650 9.7651 9.7651 10.2347 10.2347 10.3996 10.3996 10.8268 10.8268 12.1693 12.1693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1069 0.2022 ( 2811 PWs) bands (ev): -0.4366 -0.4366 2.5972 2.5972 6.1042 6.1042 7.1007 7.1007 7.3640 7.3640 7.8796 7.8796 8.7674 8.7674 9.6521 9.6521 10.3984 10.3984 11.0285 11.0285 11.2952 11.2952 12.4736 12.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1069 0.4043 ( 2817 PWs) bands (ev): 0.1792 0.1792 2.7697 2.7697 5.2607 5.2607 6.8897 6.8897 7.2028 7.2028 7.5957 7.5957 7.9248 7.9248 8.8924 8.8924 11.1138 11.1138 11.6195 11.6195 11.8533 11.8533 12.5576 12.5577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1069 0.6065 ( 2818 PWs) bands (ev): 1.1183 1.1183 2.1879 2.1879 5.2472 5.2472 6.0570 6.0570 7.3401 7.3401 7.4553 7.4553 7.7412 7.7412 8.2548 8.2548 11.4890 11.4890 12.0258 12.0258 12.6146 12.6146 12.7980 12.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4832-0.0000 ( 2801 PWs) bands (ev): 0.3664 0.3664 3.4085 3.4085 5.1123 5.1123 5.7944 5.7944 6.9745 6.9745 7.1909 7.1909 8.3044 8.3044 9.8038 9.8038 10.9485 10.9485 11.0281 11.0281 11.8629 11.8629 12.5655 12.5655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4832 0.2022 ( 2815 PWs) bands (ev): 0.4911 0.4911 3.3029 3.3029 5.1932 5.1932 5.9740 5.9740 6.8836 6.8836 7.0377 7.0377 8.2716 8.2716 9.3961 9.3961 11.0242 11.0242 11.2567 11.2567 12.1596 12.1596 12.6750 12.6750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4832 0.4043 ( 2825 PWs) bands (ev): 0.8511 0.8511 2.8245 2.8245 5.6209 5.6209 6.3058 6.3058 6.7319 6.7319 6.9846 6.9846 8.0484 8.0484 8.7063 8.7063 11.5293 11.5293 11.5656 11.5656 12.5664 12.5665 12.8742 12.8744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4832 0.6065 ( 2840 PWs) bands (ev): 1.4091 1.4091 2.1063 2.1063 6.1428 6.1428 6.2551 6.2551 6.8636 6.8636 7.1749 7.1749 7.9135 7.9135 8.1961 8.1961 11.8646 11.8646 11.9678 11.9678 12.9430 12.9430 13.1814 13.1815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6985-0.0000 ( 2819 PWs) bands (ev): 0.4472 0.4472 3.3517 3.3517 4.8498 4.8498 6.2075 6.2075 6.9007 6.9007 7.1095 7.1095 8.3638 8.3638 9.6224 9.6224 10.8613 10.8613 11.2634 11.2634 11.7497 11.7497 12.4810 12.4811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6985 0.2022 ( 2815 PWs) bands (ev): 0.5716 0.5716 3.2522 3.2522 5.0286 5.0286 6.1373 6.1373 6.9314 6.9314 6.9756 6.9756 8.3081 8.3081 9.4425 9.4425 10.6071 10.6071 11.5403 11.5403 11.9202 11.9203 12.5536 12.5537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6985 0.4043 ( 2823 PWs) bands (ev): 0.9295 0.9295 2.8231 2.8231 5.4684 5.4684 6.1670 6.1670 6.8264 6.8264 7.0096 7.0096 8.1325 8.1325 8.8888 8.8888 10.7177 10.7177 11.9597 11.9597 12.2676 12.2676 12.8544 12.8545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6985 0.6065 ( 2832 PWs) bands (ev): 1.4787 1.4787 2.1523 2.1523 5.8379 5.8379 6.0581 6.0581 7.0197 7.0197 7.2010 7.2010 8.0766 8.0766 8.3515 8.3515 11.2147 11.2147 11.7720 11.7720 13.0380 13.0380 13.2598 13.2598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.9139-0.0000 ( 2810 PWs) bands (ev): 0.1507 0.1507 2.5531 2.5531 5.6496 5.6496 6.8304 6.8304 7.1487 7.1487 7.6874 7.6874 8.9339 8.9339 9.2120 9.2120 10.6813 10.6813 10.9563 10.9563 11.2643 11.2643 11.3856 11.3856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.9139 0.2022 ( 2818 PWs) bands (ev): 0.3203 0.3203 2.6529 2.6529 5.7367 5.7367 6.3922 6.3922 6.9386 6.9386 7.5968 7.5968 8.4316 8.4316 9.4754 9.4754 10.4536 10.4537 11.4232 11.4232 11.7066 11.7067 11.8116 11.8116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.9139 0.4043 ( 2814 PWs) bands (ev): 0.8058 0.8058 2.7379 2.7379 5.4650 5.4650 5.7173 5.7173 7.0638 7.0638 7.3961 7.3961 8.2741 8.2741 9.3138 9.3138 10.0276 10.0276 11.5928 11.5928 12.2435 12.2435 12.4865 12.4865 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.9139 0.6065 ( 2820 PWs) bands (ev): 1.5324 1.5324 2.3189 2.3189 5.1877 5.1877 5.4138 5.4138 7.2488 7.2488 7.2969 7.2969 8.5868 8.5868 8.9810 8.9810 10.0219 10.0219 10.7023 10.7023 12.9693 12.9694 13.0407 13.0408 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1292-0.0000 ( 2798 PWs) bands (ev): -0.1669 -0.1669 1.8524 1.8524 6.5166 6.5166 7.0797 7.0797 7.6798 7.6798 8.5050 8.5050 8.8346 8.8346 9.8516 9.8516 10.6516 10.6516 10.7113 10.7113 10.8871 10.8871 10.9966 10.9966 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1292 0.2022 ( 2816 PWs) bands (ev): 0.0315 0.0315 2.0585 2.0585 6.4827 6.4827 6.4911 6.4911 7.2227 7.2227 8.4589 8.4589 8.5278 8.5278 9.6685 9.6685 10.5904 10.5904 10.8418 10.8418 10.9790 10.9790 11.9914 11.9914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1292 0.4043 ( 2842 PWs) bands (ev): 0.6080 0.6080 2.5433 2.5433 4.9654 4.9654 6.1037 6.1037 7.4116 7.4116 7.9833 7.9833 8.3238 8.3238 9.4958 9.4958 9.9453 9.9453 11.4299 11.4299 11.4899 11.4899 12.0380 12.0380 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 0.5651 0.5651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1292 0.6065 ( 2815 PWs) bands (ev): 1.4986 1.4986 2.4696 2.4696 4.4659 4.4659 5.2399 5.2399 7.4686 7.4686 7.5885 7.5885 8.7799 8.7799 9.3066 9.3066 9.6842 9.6842 10.4988 10.4988 12.3391 12.3391 12.7359 12.7359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1627 0.0000 ( 2803 PWs) bands (ev): -0.3627 -0.3627 1.6805 1.6805 6.5100 6.5100 7.5992 7.5992 8.0770 8.0770 8.6519 8.6519 8.6665 8.6665 10.2670 10.2670 10.4215 10.4215 10.5453 10.5453 10.8670 10.8670 11.8833 11.8834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1627 0.2022 ( 2823 PWs) bands (ev): -0.1528 -0.1528 1.9091 1.9091 6.3200 6.3200 6.7246 6.7246 7.6733 7.6733 8.5958 8.5958 9.4510 9.4510 9.8730 9.8730 9.9446 9.9446 10.2245 10.2245 10.7689 10.7689 12.5474 12.5475 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 0.9962 0.9962 0.5778 0.5778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1627 0.4043 ( 2812 PWs) bands (ev): 0.4584 0.4584 2.4883 2.4883 4.8060 4.8060 6.3028 6.3028 7.6698 7.6698 8.1978 8.1978 8.4784 8.4784 9.4686 9.4686 9.9661 9.9661 10.8612 10.8612 11.4512 11.4512 12.4242 12.4243 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 0.2203 0.2203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1627 0.6065 ( 2802 PWs) bands (ev): 1.4118 1.4118 2.4891 2.4891 4.2842 4.2842 5.2878 5.2878 7.8516 7.8516 7.9242 7.9242 8.0584 8.0584 8.7100 8.7100 10.6278 10.6278 11.5473 11.5473 11.6217 11.6217 12.2221 12.2221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0526-0.0000 ( 2796 PWs) bands (ev): -0.3415 -0.3415 2.0623 2.0623 6.5403 6.5403 6.9910 6.9910 7.7749 7.7749 8.2283 8.2283 9.2668 9.2668 9.7432 9.7432 10.4689 10.4689 10.6648 10.6648 10.8713 10.8713 11.3358 11.3358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0526 0.2022 ( 2819 PWs) bands (ev): -0.1368 -0.1368 2.2505 2.2505 6.2358 6.2358 6.8505 6.8505 7.2490 7.2490 8.0851 8.0851 8.7444 8.7444 9.7150 9.7150 10.4631 10.4631 10.9421 10.9421 11.0718 11.0718 12.1501 12.1502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0526 0.4043 ( 2820 PWs) bands (ev): 0.4552 0.4552 2.6486 2.6486 4.9950 4.9950 6.3756 6.3756 7.4211 7.4211 7.8345 7.8345 8.0773 8.0773 9.2697 9.2697 10.3964 10.3964 11.5431 11.5431 11.6934 11.6934 12.0554 12.0554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0526 0.6065 ( 2815 PWs) bands (ev): 1.3644 1.3644 2.3773 2.3773 4.6968 4.6968 5.4993 5.4993 7.4392 7.4392 7.5447 7.5447 8.3186 8.3186 8.7807 8.7807 10.4584 10.4584 11.0489 11.0489 12.4743 12.4743 12.7397 12.7397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2679-0.0000 ( 2805 PWs) bands (ev): -0.0430 -0.0430 2.7881 2.7881 5.7847 5.7847 6.4851 6.4851 7.2961 7.2961 7.5608 7.5608 8.8090 8.8090 9.7246 9.7246 10.5548 10.5548 10.8619 10.8619 11.3310 11.3310 11.4831 11.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2679 0.2022 ( 2819 PWs) bands (ev): 0.1303 0.1303 2.8520 2.8520 5.9205 5.9205 6.2541 6.2541 6.9682 6.9682 7.4162 7.4162 8.4554 8.4554 9.4503 9.4503 10.9015 10.9015 11.1335 11.1335 11.7572 11.7572 12.0379 12.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2679 0.4043 ( 2829 PWs) bands (ev): 0.6254 0.6254 2.7949 2.7949 5.5630 5.5630 6.1638 6.1638 6.8930 6.8930 7.3175 7.3175 8.0044 8.0044 8.9164 8.9164 10.9159 10.9159 11.8767 11.8767 12.2604 12.2604 12.5967 12.5967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2679 0.6065 ( 2824 PWs) bands (ev): 1.3697 1.3697 2.2114 2.2114 5.5224 5.5224 5.8388 5.8388 7.1907 7.1907 7.2922 7.2922 8.0034 8.0034 8.4187 8.4187 11.0166 11.0166 11.4644 11.4644 12.9695 12.9695 13.1040 13.1040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9489 ev ! total energy = -42.65603222 Ry Harris-Foulkes estimate = -42.65603222 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 19.67052726 Ry hartree contribution = 0.52829706 Ry xc contribution = -25.60667382 Ry ewald contribution = -37.24810322 Ry smearing contrib. (-TS) = -0.00007949 Ry convergence has been achieved in 8 iterations Writing output data file ZrSi.save init_run : 1.98s CPU 2.08s WALL ( 1 calls) electrons : 36.29s CPU 38.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.92s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.02s CPU 31.91s WALL ( 9 calls) sum_band : 5.03s CPU 5.13s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.24s CPU 0.24s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 1900 calls) cegterg : 29.22s CPU 29.92s WALL ( 900 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.78s WALL ( 900 calls) addusdens : 0.08s CPU 0.08s WALL ( 9 calls) Called by *egterg: h_psi : 19.17s CPU 19.59s WALL ( 4095 calls) s_psi : 0.80s CPU 0.79s WALL ( 4095 calls) g_psi : 0.04s CPU 0.04s WALL ( 3095 calls) cdiaghg : 8.78s CPU 9.08s WALL ( 3895 calls) cegterg:over : 0.63s CPU 0.68s WALL ( 3095 calls) cegterg:upda : 0.60s CPU 0.54s WALL ( 3095 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 931 calls) cdiaghg:chol : 0.45s CPU 0.49s WALL ( 3895 calls) cdiaghg:inve : 0.11s CPU 0.11s WALL ( 3895 calls) cdiaghg:para : 0.62s CPU 0.65s WALL ( 7790 calls) Called by h_psi: h_psi:vloc : 16.87s CPU 17.28s WALL ( 4095 calls) h_psi:vnl : 2.28s CPU 2.28s WALL ( 4095 calls) add_vuspsi : 1.10s CPU 1.14s WALL ( 4095 calls) General routines calbec : 1.46s CPU 1.46s WALL ( 4995 calls) fft : 0.02s CPU 0.02s WALL ( 173 calls) fftw : 18.66s CPU 19.15s WALL ( 314484 calls) Parallel routines fft_scatter : 7.54s CPU 7.88s WALL ( 314657 calls) PWSCF : 41.03s CPU 45.93s WALL This run was terminated on: 21:15:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=