Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:52 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 47 38 11 1367 1020 164 Max 48 39 13 1369 1037 168 Sum 1693 1403 419 49247 37049 5963 bravais-lattice index = 14 lattice parameter (alat) = 8.1082 a.u. unit-cell volume = 500.5285 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 8.108191 celldm(2)= 1.000000 celldm(3)= 0.943909 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.102043 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.102043 0.994780 0.000000 ) a(3) = ( 0.000000 0.000000 0.943909 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.102579 -0.000000 ) b(2) = ( 0.000000 1.005247 -0.000000 ) b(3) = ( 0.000000 0.000000 1.059425 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 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 ) 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= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1765708), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3531416), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5297124), wk = 0.0046296 k( 5) = ( 0.0000000 0.1675412 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1675412 0.1765708), wk = 0.0185185 k( 7) = ( 0.0000000 0.1675412 0.3531416), wk = 0.0185185 k( 8) = ( 0.0000000 0.1675412 -0.5297124), wk = 0.0092593 k( 9) = ( 0.0000000 0.3350825 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3350825 0.1765708), wk = 0.0185185 k( 11) = ( 0.0000000 0.3350825 0.3531416), wk = 0.0185185 k( 12) = ( 0.0000000 0.3350825 -0.5297124), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5026237 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5026237 0.1765708), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5026237 0.3531416), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5026237 -0.5297124), wk = 0.0046296 k( 17) = ( 0.1666667 0.0170964 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0170964 0.1765708), wk = 0.0185185 k( 19) = ( 0.1666667 0.0170964 0.3531416), wk = 0.0185185 k( 20) = ( 0.1666667 0.0170964 -0.5297124), wk = 0.0092593 k( 21) = ( 0.1666667 0.1846377 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1846377 0.1765708), wk = 0.0185185 k( 23) = ( 0.1666667 0.1846377 0.3531416), wk = 0.0185185 k( 24) = ( 0.1666667 0.1846377 -0.5297124), wk = 0.0092593 k( 25) = ( 0.1666667 0.3521789 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3521789 0.1765708), wk = 0.0185185 k( 27) = ( 0.1666667 0.3521789 0.3531416), wk = 0.0185185 k( 28) = ( 0.1666667 0.3521789 -0.5297124), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4855273 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4855273 0.1765708), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4855273 0.3531416), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4855273 -0.5297124), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3179860 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3179860 0.1765708), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3179860 0.3531416), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3179860 -0.5297124), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1504448 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1504448 0.1765708), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1504448 0.3531416), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1504448 -0.5297124), wk = 0.0092593 k( 41) = ( 0.3333333 0.0341929 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0341929 0.1765708), wk = 0.0185185 k( 43) = ( 0.3333333 0.0341929 0.3531416), wk = 0.0185185 k( 44) = ( 0.3333333 0.0341929 -0.5297124), wk = 0.0092593 k( 45) = ( 0.3333333 0.2017341 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.2017341 0.1765708), wk = 0.0185185 k( 47) = ( 0.3333333 0.2017341 0.3531416), wk = 0.0185185 k( 48) = ( 0.3333333 0.2017341 -0.5297124), wk = 0.0092593 k( 49) = ( 0.3333333 0.3692754 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3692754 0.1765708), wk = 0.0185185 k( 51) = ( 0.3333333 0.3692754 0.3531416), wk = 0.0185185 k( 52) = ( 0.3333333 0.3692754 -0.5297124), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4684308 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4684308 0.1765708), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4684308 0.3531416), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4684308 -0.5297124), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3008896 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3008896 0.1765708), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3008896 0.3531416), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3008896 -0.5297124), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1333483 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1333483 0.1765708), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1333483 0.3531416), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1333483 -0.5297124), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0512893 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0512893 0.1765708), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0512893 0.3531416), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0512893 -0.5297124), wk = 0.0046296 k( 69) = ( -0.5000000 0.1162519 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1162519 0.1765708), wk = 0.0185185 k( 71) = ( -0.5000000 0.1162519 0.3531416), wk = 0.0185185 k( 72) = ( -0.5000000 0.1162519 -0.5297124), wk = 0.0092593 k( 73) = ( -0.5000000 0.2837931 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.2837931 0.1765708), wk = 0.0185185 k( 75) = ( -0.5000000 0.2837931 0.3531416), wk = 0.0185185 k( 76) = ( -0.5000000 0.2837931 -0.5297124), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5539130 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5539130 0.1765708), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5539130 0.3531416), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5539130 -0.5297124), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0185185 k( 43) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 49247 G-vectors FFT dimensions: ( 48, 48, 45) Smooth grid: 37049 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 280, 42) NL pseudopotentials 0.19 Mb ( 140, 90) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1368) G-vector shells 0.00 Mb ( 655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 280, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 90, 2, 42) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 33.99363, renormalised to 34.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 10.7 secs total energy = -223.88810695 Ry Harris-Foulkes estimate = -227.97428931 Ry estimated scf accuracy < 5.02581069 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 20.7 secs total energy = -224.37897174 Ry Harris-Foulkes estimate = -233.10129170 Ry estimated scf accuracy < 25.31140955 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 30.3 secs total energy = -227.18832096 Ry Harris-Foulkes estimate = -227.53922912 Ry estimated scf accuracy < 3.41660087 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 35.5 secs total energy = -227.20249539 Ry Harris-Foulkes estimate = -227.31818512 Ry estimated scf accuracy < 0.90685879 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 1.3 total cpu time spent up to now is 40.9 secs total energy = -227.23027740 Ry Harris-Foulkes estimate = -227.23785832 Ry estimated scf accuracy < 0.26100388 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.1 total cpu time spent up to now is 46.2 secs total energy = -227.21979173 Ry Harris-Foulkes estimate = -227.23445092 Ry estimated scf accuracy < 0.20095241 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.7 total cpu time spent up to now is 51.7 secs total energy = -227.20102776 Ry Harris-Foulkes estimate = -227.24473365 Ry estimated scf accuracy < 0.66167801 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 56.9 secs total energy = -227.21243447 Ry Harris-Foulkes estimate = -227.22118106 Ry estimated scf accuracy < 0.06925936 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 1.9 total cpu time spent up to now is 62.5 secs total energy = -227.21536212 Ry Harris-Foulkes estimate = -227.21719102 Ry estimated scf accuracy < 0.00826968 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 4.0 total cpu time spent up to now is 70.4 secs total energy = -227.21720474 Ry Harris-Foulkes estimate = -227.21764537 Ry estimated scf accuracy < 0.00249750 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-06, avg # of iterations = 1.5 total cpu time spent up to now is 75.9 secs total energy = -227.21680065 Ry Harris-Foulkes estimate = -227.21727819 Ry estimated scf accuracy < 0.00122124 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 2.2 total cpu time spent up to now is 81.6 secs total energy = -227.21684553 Ry Harris-Foulkes estimate = -227.21688551 Ry estimated scf accuracy < 0.00025769 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 3.4 total cpu time spent up to now is 89.0 secs total energy = -227.21694000 Ry Harris-Foulkes estimate = -227.21694545 Ry estimated scf accuracy < 0.00015879 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.2 total cpu time spent up to now is 94.3 secs total energy = -227.21692814 Ry Harris-Foulkes estimate = -227.21694981 Ry estimated scf accuracy < 0.00007732 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 99.5 secs total energy = -227.21693094 Ry Harris-Foulkes estimate = -227.21693284 Ry estimated scf accuracy < 0.00002144 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-08, avg # of iterations = 2.6 total cpu time spent up to now is 105.5 secs total energy = -227.21693239 Ry Harris-Foulkes estimate = -227.21693254 Ry estimated scf accuracy < 0.00000141 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 3.8 total cpu time spent up to now is 113.5 secs total energy = -227.21693328 Ry Harris-Foulkes estimate = -227.21693340 Ry estimated scf accuracy < 0.00000156 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 1.0 total cpu time spent up to now is 118.7 secs total energy = -227.21693325 Ry Harris-Foulkes estimate = -227.21693335 Ry estimated scf accuracy < 0.00000066 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.2 total cpu time spent up to now is 123.9 secs total energy = -227.21693326 Ry Harris-Foulkes estimate = -227.21693328 Ry estimated scf accuracy < 0.00000021 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 2.5 total cpu time spent up to now is 130.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4667 PWs) bands (ev): -43.0525 -43.0525 -15.2322 -15.2322 -15.0691 -15.0691 -15.0386 -15.0386 -12.7182 -12.7182 -11.6075 -11.6075 -11.5143 -11.5143 -8.3493 -8.3493 0.0348 0.0348 0.5611 0.5611 0.8031 0.8031 2.8376 2.8376 3.1390 3.1390 3.2754 3.2754 3.5927 3.5927 3.7647 3.7647 3.8420 3.8420 4.6099 4.6099 5.2016 5.2016 5.6030 5.6030 11.4876 11.4876 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 0.9698 0.9698 0.0986 0.0986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1766 ( 4648 PWs) bands (ev): -43.0523 -43.0523 -15.2791 -15.2791 -15.1051 -15.1051 -15.0384 -15.0384 -12.5899 -12.5899 -11.6020 -11.6020 -11.4733 -11.4733 -8.4223 -8.4223 0.1663 0.1663 0.7191 0.7191 0.9518 0.9518 2.9094 2.9094 3.0250 3.0250 3.1443 3.1443 3.3913 3.3913 3.6037 3.6037 3.8047 3.8047 4.3326 4.3326 4.7776 4.7776 5.4121 5.4121 12.1731 12.1732 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 0.6290 0.6290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3531 ( 4640 PWs) bands (ev): -43.0519 -43.0519 -15.4024 -15.4024 -15.1314 -15.1314 -15.0367 -15.0367 -12.3223 -12.3223 -11.5908 -11.5908 -11.4223 -11.4223 -8.5635 -8.5635 0.4990 0.4990 1.1548 1.1548 1.3901 1.3901 2.7027 2.7027 2.7552 2.7552 2.8139 2.8139 3.1695 3.1695 3.2960 3.2960 3.5301 3.5301 3.8643 3.8643 4.1527 4.1527 5.0882 5.0882 13.1733 13.1733 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 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5297 ( 4628 PWs) bands (ev): -43.0517 -43.0517 -15.4657 -15.4657 -15.1359 -15.1359 -15.0358 -15.0358 -12.1712 -12.1712 -11.5853 -11.5853 -11.4232 -11.4232 -8.6303 -8.6303 0.7340 0.7340 1.5572 1.5572 2.0001 2.0001 2.0465 2.0465 2.4101 2.4101 2.7118 2.7118 2.9305 2.9305 3.0940 3.0940 3.4384 3.4384 3.8078 3.8078 3.9293 3.9293 4.9273 4.9273 13.6104 13.6105 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 0.5744 0.5744 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1675-0.0000 ( 4656 PWs) bands (ev): -43.0524 -43.0524 -15.2471 -15.2471 -15.0881 -15.0881 -15.0526 -15.0526 -12.6070 -12.6070 -11.6113 -11.6113 -11.5178 -11.5178 -8.4308 -8.4308 0.2151 0.2151 0.7280 0.7280 0.9430 0.9430 2.7570 2.7570 3.0560 3.0560 3.1704 3.1704 3.5344 3.5344 3.6996 3.6996 3.7742 3.7742 4.3788 4.3788 4.9752 4.9752 5.2940 5.2940 11.8256 11.8256 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 0.9997 0.9997 0.9412 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1675 0.1766 ( 4645 PWs) bands (ev): -43.0522 -43.0522 -15.2865 -15.2865 -15.1260 -15.1260 -15.0565 -15.0565 -12.4841 -12.4841 -11.6039 -11.6039 -11.4724 -11.4724 -8.4910 -8.4910 0.2742 0.2742 0.7635 0.7635 1.1556 1.1556 2.7328 2.7328 2.8578 2.8578 3.1771 3.1771 3.4405 3.4405 3.6080 3.6080 3.7390 3.7390 3.9655 3.9655 4.7521 4.7521 5.2365 5.2365 12.4639 12.4639 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 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1675 0.3531 ( 4639 PWs) bands (ev): -43.0518 -43.0518 -15.4026 -15.4026 -15.1563 -15.1563 -15.0556 -15.0556 -12.2320 -12.2320 -11.5895 -11.5895 -11.4051 -11.4051 -8.6094 -8.6094 0.4457 0.4457 1.0419 1.0419 1.4884 1.4884 2.3010 2.3010 2.7286 2.7286 3.0950 3.0950 3.1857 3.1857 3.2796 3.2796 3.5446 3.5446 3.7985 3.7985 4.2910 4.2910 4.9806 4.9806 13.4137 13.4137 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 0.7284 0.7284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1675-0.5297 ( 4644 PWs) bands (ev): -43.0516 -43.0516 -15.4647 -15.4647 -15.1612 -15.1612 -15.0546 -15.0546 -12.0936 -12.0936 -11.5820 -11.5820 -11.3921 -11.3921 -8.6666 -8.6666 0.6192 0.6192 1.1681 1.1681 1.7411 1.7411 2.2035 2.2035 2.3968 2.3968 2.6220 2.6220 3.1765 3.1765 3.3948 3.3948 3.4997 3.4997 3.8474 3.8474 4.0064 4.0064 4.7910 4.7910 13.8752 13.8752 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 0.0684 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3351-0.0000 ( 4618 PWs) bands (ev): -43.0522 -43.0522 -15.2933 -15.2933 -15.1271 -15.1271 -15.0558 -15.0558 -12.3472 -12.3472 -11.6659 -11.6659 -11.5245 -11.5245 -8.5870 -8.5870 0.6151 0.6151 1.1791 1.1791 1.3725 1.3725 2.5101 2.5101 2.7073 2.7073 2.9230 2.9230 3.3040 3.3040 3.5797 3.5797 3.7804 3.7804 3.8089 3.8089 4.5241 4.5241 4.8953 4.8953 12.5083 12.5083 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 0.9104 0.9104 0.5558 0.5558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3351 0.1766 ( 4638 PWs) bands (ev): -43.0520 -43.0520 -15.3140 -15.3140 -15.1738 -15.1738 -15.0674 -15.0674 -12.2388 -12.2388 -11.6434 -11.6434 -11.4766 -11.4766 -8.6245 -8.6245 0.5267 0.5267 1.0645 1.0645 1.4355 1.4355 2.3340 2.3340 2.6201 2.6201 3.1652 3.1652 3.2111 3.2111 3.5224 3.5224 3.6710 3.6710 3.7952 3.7952 4.4530 4.4530 4.8922 4.8922 13.0171 13.0171 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 0.7738 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3351 0.3531 ( 4639 PWs) bands (ev): -43.0516 -43.0516 -15.4056 -15.4056 -15.2204 -15.2204 -15.0706 -15.0706 -12.0345 -12.0345 -11.6037 -11.6037 -11.3750 -11.3750 -8.7028 -8.7028 0.3144 0.3144 0.9732 0.9732 1.5365 1.5365 2.1269 2.1269 2.5765 2.5765 2.7816 2.7816 3.1586 3.1586 3.5989 3.5989 3.7244 3.7244 3.8310 3.8310 4.1657 4.1657 4.9376 4.9376 13.8700 13.8700 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 0.9984 0.9984 0.1978 0.1978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3351-0.5297 ( 4640 PWs) bands (ev): -43.0514 -43.0514 -15.4638 -15.4638 -15.2268 -15.2268 -15.0704 -15.0704 -11.9366 -11.9366 -11.5819 -11.5819 -11.3268 -11.3268 -8.7431 -8.7431 0.2688 0.2688 0.7492 0.7492 1.9635 1.9635 2.1815 2.1815 2.2212 2.2212 2.4435 2.4435 3.3506 3.3506 3.4256 3.4256 3.6977 3.6977 3.7178 3.7178 4.4033 4.4033 4.8393 4.8393 14.3620 14.3620 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 0.9998 0.9998 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026 0.0000 ( 4626 PWs) bands (ev): -43.0521 -43.0521 -15.3231 -15.3231 -15.1388 -15.1388 -15.0559 -15.0559 -12.1644 -12.1644 -11.7535 -11.7535 -11.5252 -11.5252 -8.6612 -8.6612 0.8660 0.8660 1.5161 1.5161 1.8743 1.8743 2.2489 2.2489 2.3893 2.3893 2.8183 2.8183 2.9757 2.9757 3.1619 3.1619 3.8464 3.8464 3.8721 3.8721 4.3008 4.3008 4.7221 4.7221 12.8813 12.8813 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 0.0736 0.0736 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026 0.1766 ( 4636 PWs) bands (ev): -43.0519 -43.0519 -15.3358 -15.3358 -15.1907 -15.1907 -15.0689 -15.0689 -12.0675 -12.0675 -11.7144 -11.7144 -11.4798 -11.4798 -8.6890 -8.6890 0.7218 0.7218 1.3035 1.3035 1.4796 1.4796 2.3299 2.3299 2.4048 2.4048 2.6981 2.6981 3.2232 3.2232 3.5116 3.5116 3.7323 3.7323 3.8969 3.8969 4.2642 4.2642 4.6433 4.6433 13.3542 13.3543 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 0.9971 0.9971 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026 0.3531 ( 4640 PWs) bands (ev): -43.0516 -43.0516 -15.4096 -15.4096 -15.2521 -15.2521 -15.0735 -15.0735 -11.9126 -11.9126 -11.6322 -11.6322 -11.3636 -11.3636 -8.7500 -8.7500 0.2914 0.2914 0.7870 0.7870 1.8308 1.8308 2.2191 2.2191 2.2356 2.2356 2.5559 2.5559 3.4080 3.4080 3.4103 3.4103 3.7255 3.7255 3.7474 3.7474 4.5127 4.5127 4.7799 4.7799 14.1916 14.1916 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 0.9983 0.9983 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5026-0.5297 ( 4632 PWs) bands (ev): -43.0514 -43.0514 -15.4645 -15.4645 -15.2607 -15.2607 -15.0736 -15.0736 -11.8533 -11.8533 -11.5887 -11.5887 -11.2923 -11.2923 -8.7835 -8.7835 0.1024 0.1024 0.5848 0.5848 2.0265 2.0265 2.0816 2.0816 2.5776 2.5776 2.5992 2.5992 2.7531 2.7531 3.1862 3.1862 3.7411 3.7411 3.9004 3.9004 4.6536 4.6536 4.9722 4.9722 14.1189 14.1190 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 0.9945 0.9945 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0171-0.0000 ( 4656 PWs) bands (ev): -43.0524 -43.0524 -15.2471 -15.2471 -15.0881 -15.0881 -15.0526 -15.0526 -12.6070 -12.6070 -11.6113 -11.6113 -11.5178 -11.5178 -8.4308 -8.4308 0.2151 0.2151 0.7280 0.7280 0.9430 0.9430 2.7570 2.7570 3.0560 3.0560 3.1704 3.1704 3.5344 3.5344 3.6996 3.6996 3.7742 3.7742 4.3788 4.3788 4.9752 4.9752 5.2940 5.2940 11.8256 11.8256 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 0.9997 0.9997 0.9411 0.9411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0171 0.1766 ( 4645 PWs) bands (ev): -43.0522 -43.0522 -15.2865 -15.2865 -15.1260 -15.1260 -15.0564 -15.0564 -12.4841 -12.4841 -11.6039 -11.6039 -11.4724 -11.4724 -8.4910 -8.4910 0.2742 0.2742 0.7635 0.7635 1.1556 1.1556 2.7328 2.7328 2.8578 2.8578 3.1771 3.1771 3.4405 3.4405 3.6080 3.6080 3.7390 3.7390 3.9655 3.9655 4.7521 4.7521 5.2365 5.2365 12.4640 12.4642 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 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0171 0.3531 ( 4639 PWs) bands (ev): -43.0518 -43.0518 -15.4026 -15.4026 -15.1563 -15.1563 -15.0556 -15.0556 -12.2320 -12.2320 -11.5896 -11.5896 -11.4051 -11.4051 -8.6094 -8.6094 0.4457 0.4457 1.0419 1.0419 1.4884 1.4884 2.3010 2.3010 2.7286 2.7286 3.0949 3.0949 3.1858 3.1858 3.2796 3.2796 3.5446 3.5446 3.7985 3.7985 4.2910 4.2910 4.9806 4.9806 13.4137 13.4137 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 0.7285 0.7285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0171-0.5297 ( 4644 PWs) bands (ev): -43.0516 -43.0516 -15.4647 -15.4647 -15.1612 -15.1612 -15.0546 -15.0546 -12.0936 -12.0936 -11.5820 -11.5820 -11.3921 -11.3921 -8.6666 -8.6666 0.6192 0.6192 1.1681 1.1681 1.7411 1.7411 2.2035 2.2035 2.3968 2.3968 2.6220 2.6220 3.1765 3.1765 3.3947 3.3947 3.4997 3.4997 3.8474 3.8474 4.0064 4.0064 4.7910 4.7910 13.8753 13.8753 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 0.0684 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1846-0.0000 ( 4664 PWs) bands (ev): -43.0523 -43.0523 -15.2597 -15.2597 -15.0941 -15.0941 -15.0812 -15.0812 -12.4794 -12.4794 -11.6259 -11.6259 -11.5235 -11.5235 -8.5287 -8.5287 0.4670 0.4670 0.9602 0.9602 1.1048 1.1048 2.7925 2.7925 2.9449 2.9449 3.0019 3.0019 3.4454 3.4454 3.5845 3.5845 3.6389 3.6389 4.1845 4.1845 4.7343 4.7343 4.9649 4.9649 12.0733 12.0733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1846 0.1766 ( 4645 PWs) bands (ev): -43.0521 -43.0521 -15.2936 -15.2936 -15.1341 -15.1341 -15.0869 -15.0869 -12.3621 -12.3621 -11.6184 -11.6184 -11.4711 -11.4711 -8.5769 -8.5769 0.4079 0.4079 0.8830 0.8830 1.4032 1.4032 2.7264 2.7264 2.8433 2.8433 3.0341 3.0341 3.1729 3.1729 3.5692 3.5692 3.6698 3.6698 3.7974 3.7974 4.5879 4.5879 5.0930 5.0930 12.7269 12.7269 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 0.7443 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1846 0.3531 ( 4629 PWs) bands (ev): -43.0517 -43.0517 -15.4026 -15.4026 -15.1707 -15.1707 -15.0842 -15.0842 -12.1262 -12.1262 -11.6033 -11.6033 -11.3834 -11.3834 -8.6734 -8.6734 0.4056 0.4056 0.9310 0.9310 1.7319 1.7319 2.2654 2.2654 2.4759 2.4759 2.9568 2.9568 3.2510 3.2510 3.4646 3.4646 3.6068 3.6068 3.7152 3.7152 4.3095 4.3095 4.8352 4.8352 13.9022 13.9022 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1846-0.5297 ( 4654 PWs) bands (ev): -43.0515 -43.0515 -15.4635 -15.4635 -15.1767 -15.1767 -15.0828 -15.0828 -12.0004 -12.0004 -11.5957 -11.5957 -11.3541 -11.3541 -8.7209 -8.7209 0.4809 0.4809 0.9889 0.9889 1.5797 1.5797 2.3025 2.3025 2.4182 2.4182 2.5578 2.5578 3.4552 3.4552 3.4787 3.4787 3.6192 3.6192 3.8125 3.8125 4.2008 4.2008 4.4508 4.4508 14.3300 14.3300 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 0.4882 0.4882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3522-0.0000 ( 4617 PWs) bands (ev): -43.0521 -43.0521 -15.2992 -15.2992 -15.1371 -15.1371 -15.0847 -15.0847 -12.2207 -12.2207 -11.6704 -11.6704 -11.5354 -11.5354 -8.6655 -8.6655 0.7111 0.7111 1.3227 1.3227 1.5277 1.5277 2.3362 2.3362 2.7180 2.7180 2.9929 2.9929 3.2329 3.2329 3.3899 3.3899 3.5939 3.5939 3.8032 3.8032 4.4154 4.4154 4.7345 4.7345 12.7087 12.7087 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 0.6555 0.6555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3522 0.1766 ( 4637 PWs) bands (ev): -43.0519 -43.0519 -15.3189 -15.3189 -15.1727 -15.1727 -15.1074 -15.1074 -12.1154 -12.1154 -11.6520 -11.6520 -11.4815 -11.4815 -8.6864 -8.6864 0.4618 0.4618 0.9380 0.9380 1.9001 1.9001 2.2843 2.2843 2.6483 2.6483 2.8682 2.8682 3.1676 3.1676 3.3329 3.3329 3.6476 3.6476 3.8224 3.8224 4.4501 4.4501 4.9066 4.9066 13.2659 13.2660 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 0.3165 0.3165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3522 0.3531 ( 4642 PWs) bands (ev): -43.0516 -43.0516 -15.4063 -15.4063 -15.2222 -15.2222 -15.1106 -15.1106 -11.9235 -11.9235 -11.6188 -11.6188 -11.3628 -11.3628 -8.7309 -8.7309 0.1196 0.1196 0.6056 0.6056 1.6574 1.6574 2.0749 2.0749 2.6343 2.6343 2.8871 2.8871 3.2447 3.2447 3.5724 3.5724 3.7615 3.7615 3.8062 3.8062 4.3906 4.3906 4.9572 4.9572 14.1693 14.1694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9760 0.9760 0.6037 0.6037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3522-0.5297 ( 4652 PWs) bands (ev): -43.0514 -43.0514 -15.4633 -15.4633 -15.2299 -15.2299 -15.1098 -15.1098 -11.8357 -11.8357 -11.6006 -11.6006 -11.3013 -11.3013 -8.7543 -8.7543 0.0086 0.0086 0.4664 0.4664 1.3395 1.3395 2.0516 2.0516 2.7893 2.7893 2.8090 2.8090 3.3719 3.3719 3.6423 3.6423 3.7070 3.7070 3.8619 3.8619 4.5017 4.5017 4.7996 4.7996 14.3400 14.3408 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 0.9996 0.9996 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4855 0.0000 ( 4619 PWs) bands (ev): -43.0520 -43.0520 -15.3261 -15.3261 -15.1509 -15.1509 -15.0841 -15.0841 -12.0841 -12.0841 -11.7137 -11.7137 -11.5329 -11.5329 -8.7068 -8.7068 0.7209 0.7209 1.3631 1.3631 1.7295 1.7295 2.2892 2.2892 2.4560 2.4560 2.7640 2.7640 3.0603 3.0603 3.4574 3.4574 3.7458 3.7458 3.9125 3.9125 4.2121 4.2121 4.6910 4.6910 13.1437 13.1437 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 0.9923 0.9923 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4855 0.1766 ( 4638 PWs) bands (ev): -43.0519 -43.0519 -15.3391 -15.3391 -15.1907 -15.1907 -15.1087 -15.1087 -11.9864 -11.9864 -11.6796 -11.6796 -11.4881 -11.4881 -8.7114 -8.7114 0.4037 0.4037 0.9467 0.9467 1.6835 1.6835 2.2051 2.2051 2.5263 2.5263 2.6871 2.6871 3.2941 3.2941 3.6066 3.6066 3.8381 3.8381 3.9035 3.9035 4.2693 4.2693 4.8008 4.8008 13.6902 13.6902 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 0.1269 0.1269 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4855 0.3531 ( 4639 PWs) bands (ev): -43.0515 -43.0515 -15.4109 -15.4109 -15.2520 -15.2520 -15.1149 -15.1149 -11.8361 -11.8361 -11.6095 -11.6095 -11.3659 -11.3659 -8.7236 -8.7236 -0.0421 -0.0421 0.4387 0.4387 1.1977 1.1977 2.0014 2.0014 2.6521 2.6521 2.9775 2.9775 3.5174 3.5174 3.7304 3.7304 3.7547 3.7547 3.9253 3.9253 4.6116 4.6116 4.9294 4.9294 14.3515 14.3515 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 0.9975 0.9975 0.9852 0.9852 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4855-0.5297 ( 4628 PWs) bands (ev): -43.0513 -43.0513 -15.4647 -15.4647 -15.2617 -15.2617 -15.1146 -15.1146 -11.7817 -11.7817 -11.5736 -11.5736 -11.2883 -11.2883 -8.7314 -8.7314 -0.2139 -0.2139 0.2481 0.2481 0.9243 0.9243 1.8848 1.8848 2.9474 2.9474 3.0866 3.0866 3.3911 3.3911 3.7115 3.7115 3.7492 3.7492 3.9155 3.9155 4.7649 4.7649 5.0571 5.0571 13.9035 13.9035 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 0.9994 0.9994 0.9902 0.9902 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3180 0.0000 ( 4622 PWs) bands (ev): -43.0521 -43.0521 -15.2988 -15.2988 -15.1369 -15.1369 -15.0847 -15.0847 -12.2866 -12.2866 -11.6113 -11.6113 -11.5319 -11.5319 -8.6143 -8.6143 0.3785 0.3785 1.0949 1.0949 1.3962 1.3962 2.2262 2.2262 2.8074 2.8074 3.1918 3.1918 3.2714 3.2714 3.6083 3.6083 3.7341 3.7341 3.8521 3.8521 4.3714 4.3714 5.0958 5.0958 12.8264 12.8264 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 0.9967 0.9967 0.0497 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3180 0.1766 ( 4627 PWs) bands (ev): -43.0519 -43.0519 -15.3189 -15.3189 -15.1727 -15.1727 -15.1072 -15.1072 -12.1793 -12.1793 -11.5910 -11.5910 -11.4857 -11.4857 -8.6281 -8.6281 0.2274 0.2274 0.6553 0.6553 1.8038 1.8038 2.1673 2.1673 2.7179 2.7179 2.8288 2.8288 3.3824 3.3824 3.5215 3.5215 3.7465 3.7465 3.8232 3.8232 4.6898 4.6898 5.1078 5.1078 13.4328 13.4329 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 0.9919 0.9919 0.3029 0.3029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3180 0.3531 ( 4642 PWs) bands (ev): -43.0516 -43.0516 -15.4071 -15.4071 -15.2222 -15.2222 -15.1106 -15.1106 -11.9797 -11.9797 -11.5605 -11.5605 -11.3812 -11.3812 -8.6578 -8.6578 -0.0427 -0.0427 0.3909 0.3909 1.4208 1.4208 1.9529 1.9529 2.6087 2.6087 3.1223 3.1223 3.4134 3.4134 3.5694 3.5694 3.7569 3.7569 3.9181 3.9181 4.7033 4.7033 5.1305 5.1305 14.1737 14.1737 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 0.9828 0.9828 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3180-0.5297 ( 4656 PWs) bands (ev): -43.0514 -43.0514 -15.4644 -15.4644 -15.2299 -15.2299 -15.1099 -15.1099 -11.8851 -11.8851 -11.5453 -11.5453 -11.3288 -11.3288 -8.6734 -8.6734 -0.1184 -0.1184 0.3068 0.3068 1.0231 1.0231 1.9289 1.9289 2.8102 2.8102 2.8994 2.8994 3.5954 3.5954 3.6423 3.6423 3.7524 3.7524 4.0829 4.0829 4.5592 4.5592 5.0950 5.0950 14.2495 14.2495 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 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1504-0.0000 ( 4622 PWs) bands (ev): -43.0523 -43.0523 -15.2589 -15.2589 -15.0901 -15.0901 -15.0848 -15.0848 -12.5218 -12.5218 -11.5867 -11.5867 -11.5244 -11.5244 -8.4747 -8.4747 0.1450 0.1450 0.8075 0.8075 1.0583 1.0583 2.4667 2.4667 3.0582 3.0582 3.2925 3.2925 3.5707 3.5707 3.6802 3.6802 3.8013 3.8013 4.0299 4.0299 4.7559 4.7559 5.4339 5.4339 12.1750 12.1750 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 0.9999 0.9999 0.6849 0.6849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1504 0.1766 ( 4636 PWs) bands (ev): -43.0521 -43.0521 -15.2935 -15.2935 -15.1330 -15.1330 -15.0877 -15.0877 -12.4025 -12.4025 -11.5797 -11.5797 -11.4770 -11.4770 -8.5169 -8.5169 0.1393 0.1393 0.5957 0.5957 1.4370 1.4370 2.6643 2.6643 2.8627 2.8627 3.1340 3.1340 3.3527 3.3527 3.3983 3.3983 3.7684 3.7684 3.8299 3.8299 4.8799 4.8799 5.3911 5.3911 12.9033 12.9033 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 0.9607 0.9607 0.2106 0.2106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1504 0.3531 ( 4627 PWs) bands (ev): -43.0517 -43.0517 -15.4035 -15.4035 -15.1700 -15.1700 -15.0848 -15.0848 -12.1614 -12.1614 -11.5656 -11.5656 -11.4014 -11.4014 -8.6010 -8.6010 0.1574 0.1574 0.5835 0.5835 1.8737 1.8737 2.1215 2.1215 2.6780 2.6780 2.9293 2.9293 3.2441 3.2441 3.2884 3.2884 3.6094 3.6094 3.8768 3.8768 4.6300 4.6300 5.2044 5.2044 13.7228 13.7228 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 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1504-0.5297 ( 4636 PWs) bands (ev): -43.0515 -43.0515 -15.4645 -15.4645 -15.1760 -15.1760 -15.0833 -15.0833 -12.0318 -12.0318 -11.5586 -11.5586 -11.3799 -11.3799 -8.6421 -8.6421 0.2069 0.2069 0.6858 0.6858 1.5794 1.5794 2.1127 2.1127 2.6566 2.6566 2.7195 2.7195 3.1739 3.1739 3.4604 3.4604 3.7787 3.7787 3.9182 3.9182 4.2140 4.2140 5.0801 5.0801 14.1723 14.1723 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 0.9201 0.9201 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0342-0.0000 ( 4618 PWs) bands (ev): -43.0522 -43.0522 -15.2933 -15.2933 -15.1272 -15.1272 -15.0558 -15.0558 -12.3472 -12.3472 -11.6660 -11.6660 -11.5245 -11.5245 -8.5870 -8.5870 0.6151 0.6151 1.1791 1.1791 1.3725 1.3725 2.5101 2.5101 2.7073 2.7073 2.9230 2.9230 3.3040 3.3040 3.5798 3.5798 3.7804 3.7804 3.8089 3.8089 4.5241 4.5241 4.8952 4.8952 12.5083 12.5083 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 0.9103 0.9103 0.5554 0.5554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0342 0.1766 ( 4638 PWs) bands (ev): -43.0520 -43.0520 -15.3140 -15.3140 -15.1738 -15.1738 -15.0673 -15.0673 -12.2388 -12.2388 -11.6434 -11.6434 -11.4765 -11.4765 -8.6246 -8.6246 0.5267 0.5267 1.0644 1.0644 1.4355 1.4355 2.3340 2.3340 2.6201 2.6201 3.1652 3.1652 3.2111 3.2111 3.5224 3.5224 3.6710 3.6710 3.7952 3.7952 4.4530 4.4530 4.8922 4.8922 13.0171 13.0171 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 0.7737 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0342 0.3531 ( 4639 PWs) bands (ev): -43.0516 -43.0516 -15.4056 -15.4056 -15.2204 -15.2204 -15.0706 -15.0706 -12.0345 -12.0345 -11.6038 -11.6038 -11.3750 -11.3750 -8.7028 -8.7028 0.3144 0.3144 0.9732 0.9732 1.5365 1.5365 2.1268 2.1268 2.5764 2.5764 2.7815 2.7815 3.1586 3.1586 3.5989 3.5989 3.7244 3.7244 3.8310 3.8310 4.1657 4.1657 4.9376 4.9376 13.8699 13.8700 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 0.9984 0.9984 0.1978 0.1978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0342-0.5297 ( 4640 PWs) bands (ev): -43.0514 -43.0514 -15.4638 -15.4638 -15.2268 -15.2268 -15.0704 -15.0704 -11.9366 -11.9366 -11.5819 -11.5819 -11.3268 -11.3268 -8.7431 -8.7431 0.2688 0.2688 0.7492 0.7492 1.9635 1.9635 2.1815 2.1815 2.2212 2.2212 2.4435 2.4435 3.3506 3.3506 3.4256 3.4256 3.6976 3.6976 3.7178 3.7178 4.4034 4.4034 4.8393 4.8393 14.3621 14.3645 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 0.9998 0.9998 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2017-0.0000 ( 4617 PWs) bands (ev): -43.0521 -43.0521 -15.2992 -15.2992 -15.1371 -15.1371 -15.0847 -15.0847 -12.2207 -12.2207 -11.6705 -11.6705 -11.5354 -11.5354 -8.6655 -8.6655 0.7111 0.7111 1.3227 1.3227 1.5277 1.5277 2.3362 2.3362 2.7180 2.7180 2.9930 2.9930 3.2329 3.2329 3.3899 3.3899 3.5939 3.5939 3.8032 3.8032 4.4154 4.4154 4.7345 4.7345 12.7087 12.7087 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 0.6553 0.6553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2017 0.1766 ( 4637 PWs) bands (ev): -43.0519 -43.0519 -15.3189 -15.3189 -15.1727 -15.1727 -15.1073 -15.1073 -12.1154 -12.1154 -11.6520 -11.6520 -11.4814 -11.4814 -8.6864 -8.6864 0.4618 0.4618 0.9380 0.9380 1.9001 1.9001 2.2843 2.2843 2.6483 2.6483 2.8682 2.8682 3.1676 3.1676 3.3329 3.3329 3.6476 3.6476 3.8224 3.8224 4.4501 4.4501 4.9066 4.9066 13.2659 13.2659 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 0.3163 0.3163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2017 0.3531 ( 4642 PWs) bands (ev): -43.0516 -43.0516 -15.4063 -15.4063 -15.2222 -15.2222 -15.1106 -15.1106 -11.9235 -11.9235 -11.6189 -11.6189 -11.3628 -11.3628 -8.7309 -8.7309 0.1196 0.1196 0.6056 0.6056 1.6574 1.6574 2.0749 2.0749 2.6342 2.6342 2.8871 2.8871 3.2447 3.2447 3.5723 3.5723 3.7615 3.7615 3.8062 3.8062 4.3906 4.3906 4.9572 4.9572 14.1693 14.1693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9760 0.9760 0.6037 0.6037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2017-0.5297 ( 4652 PWs) bands (ev): -43.0514 -43.0514 -15.4633 -15.4633 -15.2299 -15.2299 -15.1098 -15.1098 -11.8357 -11.8357 -11.6006 -11.6006 -11.3013 -11.3013 -8.7543 -8.7543 0.0086 0.0086 0.4664 0.4664 1.3395 1.3395 2.0516 2.0516 2.7893 2.7893 2.8090 2.8090 3.3719 3.3719 3.6423 3.6423 3.7070 3.7070 3.8619 3.8619 4.5017 4.5017 4.7996 4.7996 14.3400 14.3400 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 0.9996 0.9996 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3693-0.0000 ( 4626 PWs) bands (ev): -43.0520 -43.0520 -15.3216 -15.3216 -15.1780 -15.1780 -15.1043 -15.1043 -11.9927 -11.9927 -11.6578 -11.6578 -11.5615 -11.5615 -8.7725 -8.7725 0.6589 0.6589 1.1721 1.1721 1.8208 1.8208 2.2260 2.2260 2.6425 2.6425 2.7439 2.7439 3.2108 3.2108 3.2729 3.2729 3.6405 3.6405 3.9360 3.9360 4.2805 4.2805 4.6043 4.6043 13.2688 13.2688 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3693 0.1766 ( 4624 PWs) bands (ev): -43.0518 -43.0518 -15.3370 -15.3370 -15.1766 -15.1766 -15.1670 -15.1670 -11.8885 -11.8885 -11.6468 -11.6468 -11.5053 -11.5053 -8.7536 -8.7536 0.2479 0.2479 0.7000 0.7000 1.6387 1.6387 2.1166 2.1166 2.7098 2.7098 3.0036 3.0036 3.2919 3.2919 3.4348 3.4348 3.7130 3.7130 3.9008 3.9008 4.4947 4.4947 4.8605 4.8605 13.7779 13.7779 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 0.9993 0.9993 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3693 0.3531 ( 4642 PWs) bands (ev): -43.0514 -43.0514 -15.4111 -15.4111 -15.2370 -15.2370 -15.1714 -15.1714 -11.7218 -11.7218 -11.6244 -11.6244 -11.3632 -11.3632 -8.7152 -8.7152 -0.2767 -0.2767 0.1784 0.1784 0.7833 0.7833 1.8680 1.8680 3.2486 3.2486 3.2757 3.2757 3.4345 3.4345 3.8105 3.8105 3.8282 3.8282 3.8932 3.8932 4.6784 4.6784 5.1602 5.1602 14.1868 14.1868 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 0.5249 0.5249 0.2320 0.2320 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3693-0.5297 ( 4642 PWs) bands (ev): -43.0512 -43.0512 -15.4645 -15.4645 -15.2490 -15.2490 -15.1693 -15.1693 -11.6574 -11.6574 -11.6129 -11.6129 -11.2777 -11.2777 -8.6954 -8.6954 -0.4702 -0.4702 -0.0184 -0.0184 0.4239 0.4239 1.7352 1.7352 3.3291 3.3291 3.4667 3.4667 3.5103 3.5103 3.7161 3.7161 3.8342 3.8342 4.2926 4.2926 4.8994 4.8994 5.0338 5.0338 13.8683 13.8686 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 0.9991 0.9991 0.1624 0.1624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4684 0.0000 ( 4604 PWs) bands (ev): -43.0519 -43.0519 -15.3404 -15.3404 -15.1957 -15.1957 -15.1061 -15.1061 -11.9126 -11.9126 -11.6482 -11.6482 -11.5462 -11.5462 -8.8027 -8.8027 0.4328 0.4328 1.0550 1.0550 2.0699 2.0699 2.1245 2.1245 2.4244 2.4244 2.6275 2.6275 3.3331 3.3331 3.3869 3.3869 3.6559 3.6559 3.7739 3.7739 4.3211 4.3211 4.8589 4.8589 13.7119 13.7119 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 0.9421 0.9421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4684 0.1766 ( 4625 PWs) bands (ev): -43.0517 -43.0517 -15.3525 -15.3525 -15.1989 -15.1989 -15.1676 -15.1676 -11.8127 -11.8127 -11.6145 -11.6145 -11.5142 -11.5142 -8.7597 -8.7597 0.0758 0.0758 0.5574 0.5574 1.2672 1.2672 1.9915 1.9915 2.8764 2.8764 3.0058 3.0058 3.4197 3.4197 3.6636 3.6636 3.7944 3.7944 3.9495 3.9495 4.4707 4.4707 4.9998 4.9998 14.1786 14.1786 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 0.7833 0.7833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4684 0.3531 ( 4629 PWs) bands (ev): -43.0513 -43.0513 -15.4160 -15.4160 -15.2560 -15.2560 -15.1855 -15.1855 -11.6934 -11.6934 -11.5487 -11.5487 -11.3795 -11.3795 -8.6697 -8.6697 -0.4702 -0.4702 -0.0187 -0.0187 0.3279 0.3279 1.6971 1.6971 3.2718 3.2718 3.4980 3.4980 3.6575 3.6575 3.7708 3.7708 3.8557 3.8557 4.2823 4.2823 4.9171 4.9171 5.2930 5.2930 13.9486 13.9487 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 0.9536 0.9536 0.0384 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4684-0.5297 ( 4638 PWs) bands (ev): -43.0511 -43.0511 -15.4667 -15.4667 -15.2701 -15.2701 -15.1842 -15.1842 -11.6609 -11.6609 -11.5249 -11.5249 -11.2799 -11.2799 -8.6224 -8.6224 -0.7023 -0.7023 -0.2382 -0.2382 -0.0232 -0.0232 1.5561 1.5561 3.3834 3.3834 3.6493 3.6493 3.7231 3.7231 3.7691 3.7691 3.8945 3.8945 4.5330 4.5330 5.1771 5.1771 5.3687 5.3687 13.4678 13.4678 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 0.9985 0.9985 0.9587 0.9587 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3009 0.0000 ( 4624 PWs) bands (ev): -43.0520 -43.0520 -15.3216 -15.3216 -15.1775 -15.1775 -15.1041 -15.1041 -12.0948 -12.0948 -11.5731 -11.5731 -11.5463 -11.5463 -8.7231 -8.7231 0.2785 0.2785 1.0632 1.0632 1.6860 1.6860 2.0330 2.0330 2.7757 2.7757 2.9033 2.9033 3.3812 3.3812 3.4920 3.4920 3.7197 3.7197 3.8341 3.8341 4.1235 4.1235 5.1747 5.1747 13.4267 13.4267 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 0.9989 0.9989 0.1637 0.1637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3009 0.1766 ( 4625 PWs) bands (ev): -43.0518 -43.0518 -15.3372 -15.3372 -15.1782 -15.1782 -15.1651 -15.1651 -11.9942 -11.9942 -11.5372 -11.5372 -11.5158 -11.5158 -8.6961 -8.6961 0.0261 0.0261 0.4632 0.4632 1.6440 1.6440 1.9558 1.9558 2.7639 2.7639 2.9899 2.9899 3.4606 3.4606 3.4946 3.4946 3.8301 3.8301 3.8717 3.8717 4.6165 4.6165 5.2498 5.2498 14.0787 14.0787 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 0.2085 0.2085 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3009 0.3531 ( 4633 PWs) bands (ev): -43.0514 -43.0514 -15.4119 -15.4119 -15.2376 -15.2376 -15.1707 -15.1707 -11.8263 -11.8263 -11.5170 -11.5170 -11.3824 -11.3824 -8.6404 -8.6404 -0.4079 -0.4079 -0.0041 -0.0041 0.6782 0.6782 1.7561 1.7561 3.1300 3.1300 3.4104 3.4104 3.6123 3.6123 3.7749 3.7749 3.8743 3.8743 3.9213 3.9213 4.9759 4.9759 5.4105 5.4105 14.0980 14.0983 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 0.9382 0.9382 0.0101 0.0101 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3009-0.5297 ( 4640 PWs) bands (ev): -43.0512 -43.0512 -15.4656 -15.4656 -15.2495 -15.2495 -15.1688 -15.1688 -11.7572 -11.7572 -11.5070 -11.5070 -11.3055 -11.3055 -8.6116 -8.6116 -0.5678 -0.5678 -0.1497 -0.1497 0.2439 0.2439 1.6419 1.6419 3.1966 3.1966 3.5611 3.5611 3.6681 3.6681 3.7002 3.7002 3.8999 3.8999 4.4230 4.4230 4.9454 4.9454 5.4376 5.4376 13.7704 13.7704 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 0.9997 0.9997 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1333-0.0000 ( 4622 PWs) bands (ev): -43.0521 -43.0521 -15.2988 -15.2988 -15.1369 -15.1369 -15.0847 -15.0847 -12.2866 -12.2866 -11.6114 -11.6114 -11.5319 -11.5319 -8.6143 -8.6143 0.3785 0.3785 1.0949 1.0949 1.3962 1.3962 2.2262 2.2262 2.8074 2.8074 3.1918 3.1918 3.2714 3.2714 3.6083 3.6083 3.7341 3.7341 3.8521 3.8521 4.3714 4.3714 5.0958 5.0958 12.8264 12.8264 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 0.9967 0.9967 0.0496 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1333 0.1766 ( 4627 PWs) bands (ev): -43.0519 -43.0519 -15.3189 -15.3189 -15.1727 -15.1727 -15.1071 -15.1071 -12.1793 -12.1793 -11.5910 -11.5910 -11.4857 -11.4857 -8.6281 -8.6281 0.2274 0.2274 0.6553 0.6553 1.8038 1.8038 2.1673 2.1673 2.7179 2.7179 2.8287 2.8287 3.3824 3.3824 3.5216 3.5216 3.7465 3.7465 3.8233 3.8233 4.6898 4.6898 5.1078 5.1078 13.4327 13.4328 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 0.9919 0.9919 0.3027 0.3027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1333 0.3531 ( 4642 PWs) bands (ev): -43.0516 -43.0516 -15.4071 -15.4071 -15.2222 -15.2222 -15.1105 -15.1105 -11.9797 -11.9797 -11.5605 -11.5605 -11.3812 -11.3812 -8.6578 -8.6578 -0.0427 -0.0427 0.3909 0.3909 1.4208 1.4208 1.9529 1.9529 2.6087 2.6087 3.1223 3.1223 3.4134 3.4134 3.5694 3.5694 3.7569 3.7569 3.9182 3.9182 4.7032 4.7032 5.1305 5.1305 14.1737 14.1737 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 0.9828 0.9828 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1333-0.5297 ( 4656 PWs) bands (ev): -43.0514 -43.0514 -15.4644 -15.4644 -15.2300 -15.2300 -15.1099 -15.1099 -11.8851 -11.8851 -11.5453 -11.5453 -11.3288 -11.3288 -8.6734 -8.6734 -0.1184 -0.1184 0.3068 0.3068 1.0231 1.0231 1.9289 1.9289 2.8102 2.8102 2.8994 2.8994 3.5954 3.5954 3.6423 3.6423 3.7523 3.7523 4.0829 4.0829 4.5592 4.5592 5.0950 5.0950 14.2495 14.2496 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 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0513 0.0000 ( 4626 PWs) bands (ev): -43.0521 -43.0521 -15.3231 -15.3231 -15.1388 -15.1388 -15.0559 -15.0559 -12.1644 -12.1644 -11.7535 -11.7535 -11.5252 -11.5252 -8.6612 -8.6612 0.8660 0.8660 1.5161 1.5161 1.8743 1.8743 2.2489 2.2489 2.3893 2.3893 2.8183 2.8183 2.9758 2.9758 3.1618 3.1618 3.8464 3.8464 3.8721 3.8721 4.3008 4.3008 4.7221 4.7221 12.8812 12.8812 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 0.0735 0.0735 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0513 0.1766 ( 4636 PWs) bands (ev): -43.0519 -43.0519 -15.3358 -15.3358 -15.1907 -15.1907 -15.0689 -15.0689 -12.0675 -12.0675 -11.7145 -11.7145 -11.4798 -11.4798 -8.6890 -8.6890 0.7218 0.7218 1.3035 1.3035 1.4796 1.4796 2.3300 2.3300 2.4048 2.4048 2.6981 2.6981 3.2232 3.2232 3.5116 3.5116 3.7323 3.7323 3.8969 3.8969 4.2642 4.2642 4.6433 4.6433 13.3542 13.3542 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 0.9971 0.9971 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0513 0.3531 ( 4640 PWs) bands (ev): -43.0516 -43.0516 -15.4096 -15.4096 -15.2522 -15.2522 -15.0734 -15.0734 -11.9125 -11.9125 -11.6322 -11.6322 -11.3636 -11.3636 -8.7500 -8.7500 0.2914 0.2914 0.7870 0.7870 1.8308 1.8308 2.2191 2.2191 2.2356 2.2356 2.5559 2.5559 3.4080 3.4080 3.4103 3.4103 3.7255 3.7255 3.7474 3.7474 4.5127 4.5127 4.7799 4.7799 14.1915 14.1915 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 0.9983 0.9983 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0513-0.5297 ( 4632 PWs) bands (ev): -43.0514 -43.0514 -15.4645 -15.4645 -15.2607 -15.2607 -15.0736 -15.0736 -11.8533 -11.8533 -11.5888 -11.5888 -11.2923 -11.2923 -8.7835 -8.7835 0.1025 0.1025 0.5848 0.5848 2.0265 2.0265 2.0816 2.0816 2.5776 2.5776 2.5991 2.5991 2.7531 2.7531 3.1863 3.1863 3.7411 3.7411 3.9004 3.9004 4.6537 4.6537 4.9722 4.9722 14.1190 14.1190 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 0.9945 0.9945 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1163 0.0000 ( 4619 PWs) bands (ev): -43.0520 -43.0520 -15.3261 -15.3261 -15.1509 -15.1509 -15.0841 -15.0841 -12.0841 -12.0841 -11.7138 -11.7138 -11.5328 -11.5328 -8.7068 -8.7068 0.7209 0.7209 1.3631 1.3631 1.7294 1.7294 2.2892 2.2892 2.4561 2.4561 2.7640 2.7640 3.0603 3.0603 3.4574 3.4574 3.7459 3.7459 3.9125 3.9125 4.2121 4.2121 4.6910 4.6910 13.1437 13.1437 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 0.9923 0.9923 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1163 0.1766 ( 4638 PWs) bands (ev): -43.0519 -43.0519 -15.3391 -15.3391 -15.1907 -15.1907 -15.1087 -15.1087 -11.9864 -11.9864 -11.6797 -11.6797 -11.4881 -11.4881 -8.7114 -8.7114 0.4037 0.4037 0.9467 0.9467 1.6835 1.6835 2.2051 2.2051 2.5263 2.5263 2.6872 2.6872 3.2941 3.2941 3.6066 3.6066 3.8382 3.8382 3.9035 3.9035 4.2693 4.2693 4.8008 4.8008 13.6902 13.6902 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 0.1268 0.1268 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1163 0.3531 ( 4639 PWs) bands (ev): -43.0515 -43.0515 -15.4109 -15.4109 -15.2520 -15.2520 -15.1148 -15.1148 -11.8360 -11.8360 -11.6096 -11.6096 -11.3659 -11.3659 -8.7236 -8.7236 -0.0421 -0.0421 0.4388 0.4388 1.1977 1.1977 2.0014 2.0014 2.6521 2.6521 2.9775 2.9775 3.5174 3.5174 3.7303 3.7303 3.7547 3.7547 3.9253 3.9253 4.6116 4.6116 4.9294 4.9294 14.3515 14.3515 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 0.9975 0.9975 0.9853 0.9853 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1163-0.5297 ( 4628 PWs) bands (ev): -43.0513 -43.0513 -15.4647 -15.4647 -15.2617 -15.2617 -15.1146 -15.1146 -11.7817 -11.7817 -11.5737 -11.5737 -11.2883 -11.2883 -8.7314 -8.7314 -0.2139 -0.2139 0.2481 0.2481 0.9243 0.9243 1.8848 1.8848 2.9474 2.9474 3.0866 3.0866 3.3911 3.3911 3.7115 3.7115 3.7491 3.7491 3.9155 3.9155 4.7650 4.7650 5.0571 5.0571 13.9036 13.9036 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 0.9994 0.9994 0.9902 0.9902 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2838 0.0000 ( 4604 PWs) bands (ev): -43.0519 -43.0519 -15.3404 -15.3404 -15.1957 -15.1957 -15.1061 -15.1061 -11.9125 -11.9125 -11.6483 -11.6483 -11.5462 -11.5462 -8.8027 -8.8027 0.4328 0.4328 1.0550 1.0550 2.0699 2.0699 2.1245 2.1245 2.4244 2.4244 2.6275 2.6275 3.3331 3.3331 3.3869 3.3869 3.6559 3.6559 3.7739 3.7739 4.3211 4.3211 4.8589 4.8589 13.7119 13.7119 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 0.9421 0.9421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2838 0.1766 ( 4625 PWs) bands (ev): -43.0517 -43.0517 -15.3525 -15.3525 -15.1990 -15.1990 -15.1676 -15.1676 -11.8127 -11.8127 -11.6146 -11.6146 -11.5141 -11.5141 -8.7597 -8.7597 0.0758 0.0758 0.5574 0.5574 1.2672 1.2672 1.9915 1.9915 2.8764 2.8764 3.0058 3.0058 3.4197 3.4197 3.6636 3.6636 3.7944 3.7944 3.9496 3.9496 4.4707 4.4707 4.9998 4.9998 14.1786 14.1786 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 0.7832 0.7832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2838 0.3531 ( 4629 PWs) bands (ev): -43.0513 -43.0513 -15.4160 -15.4160 -15.2560 -15.2560 -15.1855 -15.1855 -11.6933 -11.6933 -11.5487 -11.5487 -11.3795 -11.3795 -8.6697 -8.6697 -0.4702 -0.4702 -0.0187 -0.0187 0.3279 0.3279 1.6971 1.6971 3.2718 3.2718 3.4980 3.4980 3.6574 3.6574 3.7708 3.7708 3.8557 3.8557 4.2823 4.2823 4.9171 4.9171 5.2930 5.2930 13.9486 13.9487 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 0.9537 0.9537 0.0383 0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2838-0.5297 ( 4638 PWs) bands (ev): -43.0511 -43.0511 -15.4667 -15.4667 -15.2701 -15.2701 -15.1842 -15.1842 -11.6609 -11.6609 -11.5250 -11.5250 -11.2799 -11.2799 -8.6224 -8.6224 -0.7023 -0.7023 -0.2382 -0.2382 -0.0232 -0.0232 1.5561 1.5561 3.3834 3.3834 3.6493 3.6493 3.7232 3.7232 3.7691 3.7691 3.8945 3.8945 4.5330 4.5330 5.1771 5.1771 5.3687 5.3687 13.4680 13.4682 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 0.9985 0.9985 0.9588 0.9588 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5539 0.0000 ( 4598 PWs) bands (ev): -43.0518 -43.0518 -15.3541 -15.3541 -15.2171 -15.2171 -15.1091 -15.1091 -11.7965 -11.7965 -11.6716 -11.6716 -11.5271 -11.5271 -8.8533 -8.8533 0.2977 0.2977 0.9719 0.9719 1.9889 1.9889 2.2699 2.2699 2.6222 2.6222 2.7033 2.7033 2.8291 2.8291 3.4612 3.4612 3.4662 3.4662 3.8772 3.8772 4.3738 4.3738 5.0537 5.0537 13.9860 13.9860 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 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5539 0.1766 ( 4612 PWs) bands (ev): -43.0516 -43.0516 -15.3645 -15.3645 -15.2156 -15.2156 -15.1767 -15.1767 -11.6641 -11.6641 -11.6559 -11.6559 -11.5158 -11.5158 -8.7858 -8.7858 -0.0376 -0.0376 0.4813 0.4813 0.9321 0.9321 1.8906 1.8906 3.1609 3.1609 3.2009 3.2009 3.4691 3.4691 3.5282 3.5282 3.8614 3.8614 3.8836 3.8836 4.5064 4.5064 5.1503 5.1503 13.9704 13.9704 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 0.0257 0.0257 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5539 0.3531 ( 4634 PWs) bands (ev): -43.0512 -43.0512 -15.4207 -15.4207 -15.2646 -15.2646 -15.2100 -15.2100 -11.6337 -11.6337 -11.4936 -11.4936 -11.4008 -11.4008 -8.6421 -8.6421 -0.6144 -0.6144 -0.1518 -0.1518 -0.0804 -0.0804 1.5651 1.5651 3.4840 3.4840 3.6484 3.6484 3.7008 3.7008 3.8140 3.8140 3.8932 3.8932 4.4778 4.4778 5.0975 5.0975 5.4478 5.4478 13.6120 13.6121 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 0.9997 0.9997 0.4620 0.4620 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5539-0.5297 ( 4640 PWs) bands (ev): -43.0511 -43.0511 -15.4687 -15.4687 -15.2818 -15.2818 -15.2081 -15.2081 -11.6207 -11.6207 -11.4820 -11.4820 -11.2756 -11.2756 -8.5653 -8.5653 -0.9158 -0.9158 -0.4628 -0.4628 -0.3275 -0.3275 1.4148 1.4148 3.4923 3.4923 3.7687 3.7687 3.8169 3.8169 3.8963 3.8963 3.9423 3.9423 4.7495 4.7495 5.4070 5.4070 5.6535 5.6535 13.1901 13.1901 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 0.9598 0.9598 0.4101 0.4101 0.0020 0.0020 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8119 ev ! total energy = -227.21693328 Ry Harris-Foulkes estimate = -227.21693328 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.52345320 Ry hartree contribution = 75.35802584 Ry xc contribution = -52.10391150 Ry ewald contribution = -135.94686384 Ry smearing contrib. (-TS) = -0.00073058 Ry convergence has been achieved in 20 iterations Writing output data file NaIO3.save init_run : 2.05s CPU 2.17s WALL ( 1 calls) electrons : 123.86s CPU 126.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.92s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 104.19s CPU 106.17s WALL ( 20 calls) sum_band : 18.91s CPU 19.13s WALL ( 20 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.05s CPU 0.06s WALL ( 21 calls) newd : 0.63s CPU 0.63s WALL ( 21 calls) mix_rho : 0.06s CPU 0.06s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.32s WALL ( 3280 calls) cegterg : 100.44s CPU 101.80s WALL ( 1600 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.12s WALL ( 1600 calls) addusdens : 0.47s CPU 0.47s WALL ( 20 calls) Called by *egterg: h_psi : 72.48s CPU 73.61s WALL ( 5363 calls) s_psi : 1.92s CPU 1.99s WALL ( 5363 calls) g_psi : 0.14s CPU 0.15s WALL ( 3683 calls) cdiaghg : 19.15s CPU 19.39s WALL ( 5283 calls) cegterg:over : 2.43s CPU 2.39s WALL ( 3683 calls) cegterg:upda : 1.88s CPU 1.88s WALL ( 3683 calls) cegterg:last : 0.96s CPU 0.95s WALL ( 1600 calls) cdiaghg:chol : 1.10s CPU 1.15s WALL ( 5283 calls) cdiaghg:inve : 0.40s CPU 0.43s WALL ( 5283 calls) cdiaghg:para : 1.20s CPU 1.20s WALL ( 10566 calls) Called by h_psi: h_psi:vloc : 67.05s CPU 68.02s WALL ( 5363 calls) h_psi:vnl : 5.26s CPU 5.41s WALL ( 5363 calls) add_vuspsi : 2.37s CPU 2.42s WALL ( 5363 calls) General routines calbec : 3.84s CPU 3.95s WALL ( 6963 calls) fft : 0.16s CPU 0.15s WALL ( 635 calls) ffts : 0.03s CPU 0.03s WALL ( 164 calls) fftw : 77.07s CPU 78.29s WALL ( 762384 calls) interpolate : 0.07s CPU 0.07s WALL ( 164 calls) Parallel routines fft_scatter : 26.29s CPU 26.72s WALL ( 763183 calls) PWSCF : 2m10.39s CPU 2m15.00s WALL This run was terminated on: 11:20: 7 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=