Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:33:20 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 54 42 14 970 671 135 Max 55 43 15 972 690 139 Sum 1949 1539 521 34927 24533 4905 bravais-lattice index = 14 lattice parameter (alat) = 12.1646 a.u. unit-cell volume = 775.8023 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 12.164561 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.751403 celldm(5)= -0.751403 celldm(6)= 0.502807 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.502807 0.864399 0.000000 ) a(3) = ( -0.751403 -0.432199 0.498595 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.581684 1.002819 ) b(2) = ( 0.000000 1.156873 1.002819 ) b(3) = ( 0.000000 0.000000 2.005637 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 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 ) ( 1 1 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 ) ( -1 -1 -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= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.2507047), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.5014094), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.7521140), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.0028187), wk = 0.0034722 k( 6) = ( 0.0000000 0.1928122 0.1671365), wk = 0.0069444 k( 7) = ( 0.0000000 0.1928122 0.4178411), wk = 0.0069444 k( 8) = ( 0.0000000 0.1928122 0.6685458), wk = 0.0069444 k( 9) = ( 0.0000000 0.1928122 0.9192505), wk = 0.0069444 k( 10) = ( 0.0000000 0.1928122 -0.8356823), wk = 0.0069444 k( 11) = ( 0.0000000 0.1928122 -0.5849776), wk = 0.0069444 k( 12) = ( 0.0000000 0.1928122 -0.3342729), wk = 0.0069444 k( 13) = ( 0.0000000 0.1928122 -0.0835682), wk = 0.0069444 k( 14) = ( 0.0000000 0.3856245 0.3342729), wk = 0.0069444 k( 15) = ( 0.0000000 0.3856245 0.5849776), wk = 0.0069444 k( 16) = ( 0.0000000 0.3856245 0.8356823), wk = 0.0069444 k( 17) = ( 0.0000000 0.3856245 1.0863869), wk = 0.0069444 k( 18) = ( 0.0000000 0.3856245 -0.6685458), wk = 0.0069444 k( 19) = ( 0.0000000 0.3856245 -0.4178411), wk = 0.0069444 k( 20) = ( 0.0000000 0.3856245 -0.1671365), wk = 0.0069444 k( 21) = ( 0.0000000 0.3856245 0.0835682), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5784367 -0.5014094), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5784367 -0.2507047), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5784367 -0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0969473 0.1671365), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0969473 0.4178411), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0969473 0.6685458), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0969473 0.9192505), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0969473 -0.8356823), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0969473 -0.5849776), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0969473 -0.3342729), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0969473 -0.0835682), wk = 0.0069444 k( 33) = ( 0.1666667 0.0958649 0.3342729), wk = 0.0069444 k( 34) = ( 0.1666667 0.0958649 0.5849776), wk = 0.0069444 k( 35) = ( 0.1666667 0.0958649 0.8356823), wk = 0.0069444 k( 36) = ( 0.1666667 0.0958649 1.0863869), wk = 0.0069444 k( 37) = ( 0.1666667 0.0958649 -0.6685458), wk = 0.0069444 k( 38) = ( 0.1666667 0.0958649 -0.4178411), wk = 0.0069444 k( 39) = ( 0.1666667 0.0958649 -0.1671365), wk = 0.0069444 k( 40) = ( 0.1666667 0.0958649 0.0835682), wk = 0.0069444 k( 41) = ( 0.1666667 0.2886772 0.5014094), wk = 0.0138889 k( 42) = ( 0.1666667 0.2886772 0.7521140), wk = 0.0138889 k( 43) = ( 0.1666667 0.2886772 1.0028187), wk = 0.0069444 k( 44) = ( 0.1666667 0.2886772 -0.2507047), wk = 0.0138889 k( 45) = ( 0.1666667 0.2886772 0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.6753840 -0.3342729), wk = 0.0069444 k( 47) = ( 0.1666667 -0.6753840 -0.0835682), wk = 0.0069444 k( 48) = ( 0.1666667 -0.6753840 0.1671365), wk = 0.0069444 k( 49) = ( 0.1666667 -0.6753840 0.4178411), wk = 0.0069444 k( 50) = ( 0.1666667 -0.6753840 -1.3370916), wk = 0.0069444 k( 51) = ( 0.1666667 -0.6753840 -1.0863869), wk = 0.0069444 k( 52) = ( 0.1666667 -0.6753840 -0.8356823), wk = 0.0069444 k( 53) = ( 0.1666667 -0.6753840 -0.5849776), wk = 0.0069444 k( 54) = ( 0.1666667 -0.4825718 -0.1671365), wk = 0.0069444 k( 55) = ( 0.1666667 -0.4825718 0.0835682), wk = 0.0069444 k( 56) = ( 0.1666667 -0.4825718 0.3342729), wk = 0.0069444 k( 57) = ( 0.1666667 -0.4825718 0.5849776), wk = 0.0069444 k( 58) = ( 0.1666667 -0.4825718 -1.1699552), wk = 0.0069444 k( 59) = ( 0.1666667 -0.4825718 -0.9192505), wk = 0.0069444 k( 60) = ( 0.1666667 -0.4825718 -0.6685458), wk = 0.0069444 k( 61) = ( 0.1666667 -0.4825718 -0.4178411), wk = 0.0069444 k( 62) = ( 0.1666667 -0.2897596 -0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.2897596 0.2507047), wk = 0.0138889 k( 64) = ( 0.1666667 -0.2897596 0.5014094), wk = 0.0138889 k( 65) = ( 0.1666667 -0.2897596 0.7521140), wk = 0.0138889 k( 66) = ( 0.1666667 -0.2897596 -1.0028187), wk = 0.0069444 k( 67) = ( 0.3333333 -0.1938946 0.3342729), wk = 0.0069444 k( 68) = ( 0.3333333 -0.1938946 0.5849776), wk = 0.0069444 k( 69) = ( 0.3333333 -0.1938946 0.8356823), wk = 0.0069444 k( 70) = ( 0.3333333 -0.1938946 1.0863869), wk = 0.0069444 k( 71) = ( 0.3333333 -0.1938946 -0.6685458), wk = 0.0069444 k( 72) = ( 0.3333333 -0.1938946 -0.4178411), wk = 0.0069444 k( 73) = ( 0.3333333 -0.1938946 -0.1671365), wk = 0.0069444 k( 74) = ( 0.3333333 -0.1938946 0.0835682), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0010824 0.5014094), wk = 0.0138889 k( 76) = ( 0.3333333 -0.0010824 0.7521140), wk = 0.0138889 k( 77) = ( 0.3333333 -0.0010824 1.0028187), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0010824 -0.2507047), wk = 0.0138889 k( 79) = ( 0.3333333 -0.0010824 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1917298 0.6685458), wk = 0.0069444 k( 81) = ( 0.3333333 0.1917298 0.9192505), wk = 0.0069444 k( 82) = ( 0.3333333 0.1917298 1.1699552), wk = 0.0069444 k( 83) = ( 0.3333333 0.1917298 1.4206599), wk = 0.0069444 k( 84) = ( 0.3333333 0.1917298 -0.3342729), wk = 0.0069444 k( 85) = ( 0.3333333 0.1917298 -0.0835682), wk = 0.0069444 k( 86) = ( 0.3333333 0.1917298 0.1671365), wk = 0.0069444 k( 87) = ( 0.3333333 0.1917298 0.4178411), wk = 0.0069444 k( 88) = ( 0.3333333 -0.7723313 -0.1671365), wk = 0.0069444 k( 89) = ( 0.3333333 -0.7723313 0.0835682), wk = 0.0069444 k( 90) = ( 0.3333333 -0.7723313 0.3342729), wk = 0.0069444 k( 91) = ( 0.3333333 -0.7723313 0.5849776), wk = 0.0069444 k( 92) = ( 0.3333333 -0.7723313 -1.1699552), wk = 0.0069444 k( 93) = ( 0.3333333 -0.7723313 -0.9192505), wk = 0.0069444 k( 94) = ( 0.3333333 -0.7723313 -0.6685458), wk = 0.0069444 k( 95) = ( 0.3333333 -0.7723313 -0.4178411), wk = 0.0069444 k( 96) = ( 0.3333333 -0.5795191 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.5795191 0.2507047), wk = 0.0138889 k( 98) = ( 0.3333333 -0.5795191 0.5014094), wk = 0.0138889 k( 99) = ( 0.3333333 -0.5795191 0.7521140), wk = 0.0138889 k( 100) = ( 0.3333333 -0.5795191 -1.0028187), wk = 0.0069444 k( 101) = ( 0.3333333 -0.3867069 0.1671365), wk = 0.0069444 k( 102) = ( 0.3333333 -0.3867069 0.4178411), wk = 0.0069444 k( 103) = ( 0.3333333 -0.3867069 0.6685458), wk = 0.0069444 k( 104) = ( 0.3333333 -0.3867069 0.9192505), wk = 0.0069444 k( 105) = ( 0.3333333 -0.3867069 -0.8356823), wk = 0.0069444 k( 106) = ( 0.3333333 -0.3867069 -0.5849776), wk = 0.0069444 k( 107) = ( 0.3333333 -0.3867069 -0.3342729), wk = 0.0069444 k( 108) = ( 0.3333333 -0.3867069 -0.0835682), wk = 0.0069444 k( 109) = ( -0.5000000 0.2908419 -0.5014094), wk = 0.0069444 k( 110) = ( -0.5000000 0.2908419 -0.2507047), wk = 0.0138889 k( 111) = ( -0.5000000 0.2908419 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.4836542 -0.3342729), wk = 0.0069444 k( 113) = ( -0.5000000 0.4836542 -0.0835682), wk = 0.0069444 k( 114) = ( -0.5000000 0.4836542 0.1671365), wk = 0.0069444 k( 115) = ( -0.5000000 0.4836542 0.4178411), wk = 0.0069444 k( 116) = ( -0.5000000 0.4836542 -1.3370916), wk = 0.0069444 k( 117) = ( -0.5000000 0.4836542 -1.0863869), wk = 0.0069444 k( 118) = ( -0.5000000 0.4836542 -0.8356823), wk = 0.0069444 k( 119) = ( -0.5000000 0.4836542 -0.5849776), wk = 0.0069444 k( 120) = ( -0.5000000 0.6764664 -0.1671365), wk = 0.0069444 k( 121) = ( -0.5000000 0.6764664 0.0835682), wk = 0.0069444 k( 122) = ( -0.5000000 0.6764664 0.3342729), wk = 0.0069444 k( 123) = ( -0.5000000 0.6764664 0.5849776), wk = 0.0069444 k( 124) = ( -0.5000000 0.6764664 -1.1699552), wk = 0.0069444 k( 125) = ( -0.5000000 0.6764664 -0.9192505), wk = 0.0069444 k( 126) = ( -0.5000000 0.6764664 -0.6685458), wk = 0.0069444 k( 127) = ( -0.5000000 0.6764664 -0.4178411), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2875948 -1.0028187), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2875948 -0.7521140), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2875948 -0.5014094), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2875948 -0.2507047), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2875948 -2.0056374), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 34927 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24533 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 190, 30) NL pseudopotentials 0.25 Mb ( 95, 171) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 971) G-vector shells 0.00 Mb ( 465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 190, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.16 Mb ( 171, 2, 30) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 21.97391, renormalised to 22.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 4.8 total cpu time spent up to now is 31.6 secs total energy = -83.03740322 Ry Harris-Foulkes estimate = -83.04132878 Ry estimated scf accuracy < 0.03016054 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.4 secs total energy = -83.03849556 Ry Harris-Foulkes estimate = -83.04040755 Ry estimated scf accuracy < 0.00454779 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 3.5 total cpu time spent up to now is 51.6 secs total energy = -83.03912023 Ry Harris-Foulkes estimate = -83.04042081 Ry estimated scf accuracy < 0.00267918 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.3 total cpu time spent up to now is 61.2 secs total energy = -83.03972672 Ry Harris-Foulkes estimate = -83.03978784 Ry estimated scf accuracy < 0.00014027 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 71.5 secs total energy = -83.03975641 Ry Harris-Foulkes estimate = -83.03975698 Ry estimated scf accuracy < 0.00000161 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-09, avg # of iterations = 4.0 total cpu time spent up to now is 84.3 secs total energy = -83.03975781 Ry Harris-Foulkes estimate = -83.03975789 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-10, avg # of iterations = 2.2 total cpu time spent up to now is 94.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3073 PWs) bands (ev): -19.9951 -19.9951 -6.7044 -6.7044 -4.7993 -4.7993 -4.6412 -4.6412 -1.3994 -1.3994 3.4080 3.4080 3.5560 3.5560 5.2000 5.2000 5.2032 5.2032 5.9307 5.9307 6.9917 6.9917 8.1892 8.1892 8.3096 8.3096 8.5882 8.5882 10.4821 11.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2507 ( 3054 PWs) bands (ev): -19.9908 -19.9908 -6.7233 -6.7233 -4.8127 -4.8127 -4.7041 -4.7041 -1.1251 -1.1251 3.1071 3.1071 3.7463 3.7463 4.0199 4.0199 5.4637 5.4637 6.6432 6.6432 7.0255 7.0255 7.5151 7.5151 8.8817 8.8817 9.0575 9.0575 10.6023 10.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5014 ( 3088 PWs) bands (ev): -19.9806 -19.9806 -6.7658 -6.7658 -4.8514 -4.8514 -4.8095 -4.8095 -0.4027 -0.4027 2.7054 2.7054 2.9489 2.9489 3.7389 3.7389 5.6606 5.6606 5.9095 5.9095 6.3009 6.3009 8.8839 8.8839 9.7775 9.7775 9.9089 9.9089 10.6335 10.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7521 ( 3054 PWs) bands (ev): -19.9705 -19.9705 -6.8033 -6.8033 -4.9252 -4.9252 -4.8381 -4.8381 0.5602 0.5602 2.2958 2.2958 2.5118 2.5118 2.9586 2.9586 5.2103 5.2103 5.6715 5.6715 6.1356 6.1356 8.7426 8.7426 9.2514 9.2514 10.1533 10.1533 11.3854 11.3855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.0028 ( 3068 PWs) bands (ev): -19.9664 -19.9664 -6.8172 -6.8172 -4.9540 -4.9540 -4.8418 -4.8418 1.2133 1.2133 2.0769 2.0769 2.4301 2.4301 2.4852 2.4852 4.6196 4.6196 5.6672 5.6672 6.0837 6.0837 8.7169 8.7169 9.6737 9.6737 9.8217 9.8217 11.2337 11.2337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928 0.1671 ( 3058 PWs) bands (ev): -19.9914 -19.9914 -6.7231 -6.7231 -4.8295 -4.8295 -4.6845 -4.6845 -1.1144 -1.1144 2.7360 2.7360 3.8425 3.8425 4.6048 4.6048 5.3957 5.3957 6.5019 6.5019 7.0802 7.0802 7.6963 7.6963 8.5100 8.5100 8.9087 8.9087 10.9145 10.9145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1928 0.4178 ( 3076 PWs) bands (ev): -19.9837 -19.9837 -6.7575 -6.7575 -4.8885 -4.8885 -4.7384 -4.7384 -0.5429 -0.5429 2.1222 2.1222 3.6770 3.6770 4.2812 4.2812 5.4830 5.4830 6.0575 6.0575 6.6266 6.6266 8.3417 8.3417 9.3745 9.3745 9.7423 9.7423 10.1780 10.1780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928 0.6685 ( 3065 PWs) bands (ev): -19.9743 -19.9743 -6.7932 -6.7932 -4.9317 -4.9317 -4.8020 -4.8020 0.3532 0.3532 1.5791 1.5791 3.1737 3.1737 3.7231 3.7231 5.5198 5.5198 5.6412 5.6412 6.0807 6.0807 8.7181 8.7181 9.3141 9.3141 10.1338 10.1338 10.8009 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928 0.9193 ( 3056 PWs) bands (ev): -19.9687 -19.9687 -6.8109 -6.8109 -4.9400 -4.9400 -4.8444 -4.8444 1.1797 1.1797 1.3869 1.3869 2.5698 2.5698 3.3988 3.3988 4.7410 4.7410 5.7549 5.7549 5.9683 5.9683 8.4216 8.4216 9.6006 9.6006 10.1454 10.1454 11.0655 11.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928-0.8357 ( 3056 PWs) bands (ev): -19.9699 -19.9699 -6.8074 -6.8074 -4.9397 -4.9397 -4.8346 -4.8346 0.9826 0.9826 1.3847 1.3847 2.7376 2.7376 3.4759 3.4759 4.9466 4.9466 5.6960 5.6960 6.0091 6.0091 8.6082 8.6082 9.2737 9.2737 10.2088 10.2088 11.0726 11.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928-0.5850 ( 3067 PWs) bands (ev): -19.9773 -19.9773 -6.7828 -6.7828 -4.9216 -4.9216 -4.7817 -4.7817 0.0313 0.0313 1.7320 1.7320 3.3827 3.3827 3.9034 3.9034 5.4866 5.4866 5.9220 5.9220 6.1289 6.1289 8.7357 8.7357 9.5887 9.5887 9.7312 9.7312 10.5565 10.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928-0.3343 ( 3068 PWs) bands (ev): -19.9867 -19.9867 -6.7444 -6.7444 -4.8678 -4.8678 -4.7177 -4.7177 -0.7787 -0.7787 2.3436 2.3436 3.7477 3.7477 4.4169 4.4169 5.5331 5.5331 6.1174 6.1174 6.9670 6.9670 7.8130 7.8130 9.1503 9.1503 9.7122 9.7122 10.1122 10.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928-0.0836 ( 3059 PWs) bands (ev): -19.9926 -19.9926 -6.7170 -6.7170 -4.8175 -4.8175 -4.6748 -4.6748 -1.2028 -1.2028 2.8420 2.8420 3.9641 3.9641 4.5462 4.5462 5.3510 5.3510 6.6354 6.6354 6.9912 6.9912 7.7142 7.7142 8.5579 8.5579 8.7025 8.7025 10.8121 10.8121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856 0.3343 ( 3072 PWs) bands (ev): -19.9839 -19.9839 -6.7634 -6.7634 -4.9310 -4.9310 -4.7039 -4.7039 -0.3825 -0.3825 1.6766 1.6766 3.6655 3.6655 4.7128 4.7128 5.8727 5.8727 6.2488 6.2488 7.0827 7.0827 7.4630 7.4630 8.8340 8.8340 9.5770 9.5770 9.6953 9.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3856 0.5850 ( 3063 PWs) bands (ev): -19.9784 -19.9784 -6.7867 -6.7867 -4.9670 -4.9670 -4.7330 -4.7330 0.3703 0.3703 0.9892 0.9892 3.5974 3.5974 4.3655 4.3655 5.7859 5.7859 6.0616 6.0616 6.4925 6.4925 8.2427 8.2427 8.9746 8.9746 9.1560 9.1560 9.9502 9.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856 0.8357 ( 3068 PWs) bands (ev): -19.9742 -19.9742 -6.7958 -6.7958 -4.9353 -4.9353 -4.8109 -4.8109 0.5835 0.5835 1.3151 1.3151 2.9231 2.9231 4.4913 4.4913 4.9030 4.9030 5.7986 5.7986 6.2597 6.2597 8.2245 8.2245 9.5654 9.5654 9.9572 9.9572 10.5156 10.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856 1.0864 ( 3064 PWs) bands (ev): -19.9735 -19.9735 -6.7965 -6.7965 -4.9147 -4.9147 -4.8386 -4.8386 0.5243 0.5243 1.5713 1.5713 2.7576 2.7576 4.3553 4.3553 4.8183 4.8183 5.8630 5.8630 6.1443 6.1443 8.2129 8.2129 9.6849 9.6849 9.9746 9.9746 10.8188 10.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856-0.6685 ( 3064 PWs) bands (ev): -19.9767 -19.9767 -6.7914 -6.7914 -4.9635 -4.9635 -4.7555 -4.7555 0.6749 0.6749 0.8233 0.8233 3.3671 3.3671 4.4344 4.4344 5.6175 5.6175 5.7677 5.7677 6.4532 6.4532 8.1986 8.1986 9.1984 9.1984 9.6560 9.6560 10.1660 10.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856-0.4178 ( 3070 PWs) bands (ev): -19.9821 -19.9821 -6.7722 -6.7722 -4.9504 -4.9504 -4.7063 -4.7063 -0.1667 -0.1667 1.4235 1.4235 3.7458 3.7458 4.5193 4.5193 5.8865 5.8865 6.3547 6.3547 6.8507 6.8507 7.7116 7.7116 8.8622 8.8622 9.1379 9.1379 9.6789 9.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3856-0.1671 ( 3070 PWs) bands (ev): -19.9866 -19.9866 -6.7477 -6.7477 -4.8789 -4.8789 -4.7206 -4.7206 -0.6841 -0.6841 2.1714 2.1714 3.5586 3.5586 4.8182 4.8182 5.4088 5.4088 6.4030 6.4030 7.1116 7.1116 7.6464 7.6464 9.1681 9.1681 9.6957 9.6957 9.8794 9.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3856 0.0836 ( 3072 PWs) bands (ev): -19.9874 -19.9874 -6.7429 -6.7429 -4.8548 -4.8548 -4.7346 -4.7346 -0.7623 -0.7623 2.3385 2.3385 3.6001 3.6001 4.5852 4.5852 5.3832 5.3832 6.5158 6.5158 6.9870 6.9870 7.9363 7.9363 9.1003 9.1003 9.6604 9.6604 9.8867 9.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5784-0.5014 ( 3066 PWs) bands (ev): -19.9801 -19.9801 -6.7850 -6.7850 -4.9838 -4.9838 -4.7008 -4.7008 0.5033 0.5033 0.6834 0.6834 3.8229 3.8229 4.2122 4.2122 6.1249 6.1249 7.0484 7.0484 7.1729 7.1729 7.3946 7.3946 8.5749 8.5749 8.6110 8.6110 8.6990 8.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5784-0.2507 ( 3063 PWs) bands (ev): -19.9803 -19.9803 -6.7783 -6.7783 -4.9453 -4.9453 -4.7407 -4.7407 0.0171 0.0171 1.4348 1.4348 3.3411 3.3411 4.7340 4.7340 5.3737 5.3737 6.5111 6.5111 6.7141 6.7141 8.0546 8.0546 8.8571 8.8571 9.2287 9.2287 10.0702 10.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5784-0.0000 ( 3069 PWs) bands (ev): -19.9804 -19.9804 -6.7716 -6.7716 -4.8707 -4.8707 -4.8166 -4.8166 -0.1825 -0.1825 2.0353 2.0353 3.0557 3.0557 4.5235 4.5235 5.1123 5.1123 6.3633 6.3633 6.4676 6.4676 8.5976 8.5976 9.3222 9.3222 9.4837 9.4837 10.3420 10.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0969 0.1671 ( 3058 PWs) bands (ev): -19.9914 -19.9914 -6.7231 -6.7231 -4.8295 -4.8295 -4.6845 -4.6845 -1.1144 -1.1144 2.7360 2.7360 3.8425 3.8425 4.6048 4.6048 5.3957 5.3957 6.5019 6.5019 7.0802 7.0802 7.6963 7.6963 8.5100 8.5100 8.9087 8.9087 10.9145 10.9145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0969 0.4178 ( 3076 PWs) bands (ev): -19.9837 -19.9837 -6.7575 -6.7575 -4.8885 -4.8885 -4.7384 -4.7384 -0.5429 -0.5429 2.1222 2.1222 3.6770 3.6770 4.2812 4.2812 5.4830 5.4830 6.0575 6.0575 6.6266 6.6266 8.3417 8.3417 9.3745 9.3745 9.7423 9.7423 10.1780 10.1780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0969 0.6685 ( 3065 PWs) bands (ev): -19.9743 -19.9743 -6.7932 -6.7932 -4.9317 -4.9317 -4.8020 -4.8020 0.3532 0.3532 1.5791 1.5791 3.1737 3.1737 3.7231 3.7231 5.5198 5.5198 5.6412 5.6412 6.0807 6.0807 8.7181 8.7181 9.3141 9.3141 10.1338 10.1338 10.8009 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0969 0.9193 ( 3056 PWs) bands (ev): -19.9687 -19.9687 -6.8109 -6.8109 -4.9400 -4.9400 -4.8444 -4.8444 1.1797 1.1797 1.3869 1.3869 2.5698 2.5698 3.3988 3.3988 4.7410 4.7410 5.7549 5.7549 5.9683 5.9683 8.4216 8.4216 9.6006 9.6006 10.1454 10.1455 11.0655 11.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0969-0.8357 ( 3056 PWs) bands (ev): -19.9699 -19.9699 -6.8074 -6.8074 -4.9397 -4.9397 -4.8346 -4.8346 0.9826 0.9826 1.3847 1.3847 2.7376 2.7376 3.4759 3.4759 4.9466 4.9466 5.6960 5.6960 6.0091 6.0091 8.6082 8.6082 9.2737 9.2737 10.2088 10.2088 11.0726 11.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0969-0.5850 ( 3067 PWs) bands (ev): -19.9773 -19.9773 -6.7828 -6.7828 -4.9216 -4.9216 -4.7817 -4.7817 0.0313 0.0313 1.7320 1.7320 3.3827 3.3827 3.9034 3.9034 5.4866 5.4866 5.9220 5.9220 6.1289 6.1289 8.7357 8.7357 9.5887 9.5887 9.7312 9.7312 10.5565 10.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0969-0.3343 ( 3068 PWs) bands (ev): -19.9867 -19.9867 -6.7444 -6.7444 -4.8678 -4.8678 -4.7177 -4.7177 -0.7787 -0.7787 2.3436 2.3436 3.7477 3.7477 4.4169 4.4169 5.5331 5.5331 6.1174 6.1174 6.9670 6.9670 7.8130 7.8130 9.1503 9.1503 9.7122 9.7122 10.1122 10.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0969-0.0836 ( 3059 PWs) bands (ev): -19.9926 -19.9926 -6.7170 -6.7170 -4.8175 -4.8175 -4.6748 -4.6748 -1.2028 -1.2028 2.8420 2.8420 3.9642 3.9642 4.5462 4.5462 5.3510 5.3510 6.6354 6.6354 6.9912 6.9912 7.7142 7.7142 8.5579 8.5579 8.7025 8.7025 10.8121 10.8121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0959 0.3343 ( 3071 PWs) bands (ev): -19.9876 -19.9876 -6.7412 -6.7412 -4.8442 -4.8442 -4.7416 -4.7416 -0.7887 -0.7887 2.3978 2.3978 3.6483 3.6483 4.4478 4.4478 5.3937 5.3937 6.5811 6.5811 6.9070 6.9070 8.1340 8.1340 8.8964 8.8964 9.7787 9.7787 9.8422 9.8422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0959 0.5850 ( 3071 PWs) bands (ev): -19.9768 -19.9768 -6.7822 -6.7822 -4.8803 -4.8803 -4.8317 -4.8317 -0.0041 -0.0041 2.2160 2.2160 2.7464 2.7464 4.0650 4.0650 5.1841 5.1841 5.9737 5.9737 6.2288 6.2288 8.7233 8.7233 9.5235 9.5235 10.2647 10.2647 10.4242 10.4242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0959 0.8357 ( 3057 PWs) bands (ev): -19.9683 -19.9683 -6.8112 -6.8112 -4.9409 -4.9409 -4.8424 -4.8424 0.9459 0.9459 2.0279 2.0279 2.2546 2.2546 3.0489 3.0489 5.0488 5.0488 5.6305 5.6305 6.0373 6.0373 8.2202 8.2202 9.5330 9.5330 10.6342 10.6342 10.8607 10.8607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0959 1.0864 ( 3066 PWs) bands (ev): -19.9669 -19.9669 -6.8157 -6.8157 -4.9504 -4.9504 -4.8424 -4.8424 1.1725 1.1725 2.1114 2.1114 2.1850 2.1850 2.6807 2.6807 4.9083 4.9083 5.7360 5.7360 6.0128 6.0128 7.9774 7.9774 9.8679 9.8679 10.6509 10.6509 10.8562 10.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0959-0.6685 ( 3063 PWs) bands (ev): -19.9734 -19.9734 -6.7941 -6.7941 -4.9039 -4.9039 -4.8393 -4.8393 0.3127 0.3127 2.1259 2.1259 2.5361 2.5361 3.7580 3.7580 5.2678 5.2678 5.6702 5.6702 6.1443 6.1443 8.7099 8.7099 9.2268 9.2268 10.5752 10.5752 10.6505 10.6505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0959-0.4178 ( 3070 PWs) bands (ev): -19.9842 -19.9842 -6.7547 -6.7547 -4.8512 -4.8512 -4.7799 -4.7799 -0.5615 -0.5615 2.3637 2.3637 3.3033 3.3033 4.4019 4.4019 5.2672 5.2672 6.4443 6.4443 6.5799 6.5799 8.8176 8.8176 9.1796 9.1796 9.3590 9.3590 10.3019 10.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0959-0.1671 ( 3061 PWs) bands (ev): -19.9929 -19.9929 -6.7199 -6.7199 -4.8337 -4.8337 -4.6721 -4.6721 -1.1123 -1.1123 2.3898 2.3898 4.4625 4.4625 4.6076 4.6076 5.4120 5.4120 6.4941 6.4941 7.3132 7.3132 7.7312 7.7312 8.3968 8.3968 8.8291 8.8291 10.6638 10.6638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0959 0.0836 ( 3071 PWs) bands (ev): -19.9944 -19.9944 -6.7139 -6.7139 -4.8306 -4.8306 -4.6507 -4.6507 -1.1979 -1.1979 2.3734 2.3734 4.7267 4.7267 4.9179 4.9179 5.3199 5.3199 6.0266 6.0266 7.4124 7.4124 8.0590 8.0590 8.2956 8.2956 8.4810 8.4810 10.6116 10.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.5014 ( 3071 PWs) bands (ev): -19.9803 -19.9803 -6.7750 -6.7750 -4.9183 -4.9183 -4.7683 -4.7683 -0.0929 -0.0929 1.7178 1.7178 3.1956 3.1956 4.8837 4.8837 4.9898 4.9898 6.4480 6.4480 6.5788 6.5788 8.2847 8.2847 9.0267 9.0267 9.6153 9.6153 10.2072 10.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.7521 ( 3066 PWs) bands (ev): -19.9718 -19.9718 -6.8022 -6.8022 -4.9384 -4.9384 -4.8224 -4.8224 0.8131 0.8131 1.2883 1.2883 2.8452 2.8452 3.8977 3.8977 5.1999 5.1999 5.4518 5.4518 6.1521 6.1521 8.2952 8.2952 9.7083 9.7083 10.0479 10.0479 10.7140 10.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 1.0028 ( 3053 PWs) bands (ev): -19.9683 -19.9683 -6.8115 -6.8115 -4.9405 -4.9405 -4.8444 -4.8444 1.0274 1.0274 1.7880 1.7880 2.3378 2.3378 3.1759 3.1759 5.0536 5.0536 5.6709 5.6709 5.9563 5.9563 8.0223 8.0223 9.9254 9.9254 10.2487 10.2487 11.0285 11.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.2507 ( 3070 PWs) bands (ev): -19.9891 -19.9891 -6.7418 -6.7418 -4.8809 -4.8809 -4.7047 -4.7047 -0.7080 -0.7080 1.9782 1.9782 3.6071 3.6071 5.3419 5.3419 5.5677 5.5677 6.7910 6.7910 7.0192 7.0192 7.7264 7.7264 8.8493 8.8493 9.5279 9.5279 9.9745 9.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.0000 ( 3074 PWs) bands (ev): -19.9928 -19.9928 -6.7266 -6.7266 -4.8602 -4.8602 -4.6735 -4.6735 -0.9304 -0.9304 1.9423 1.9423 4.4614 4.4614 4.9700 4.9700 5.6988 5.6988 6.4196 6.4196 7.5449 7.5449 7.9072 7.9072 8.1928 8.1928 9.0514 9.0514 10.3566 10.3566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7924 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6754-0.3343 ( 3064 PWs) bands (ev): -19.9767 -19.9767 -6.7914 -6.7914 -4.9635 -4.9635 -4.7555 -4.7555 0.6748 0.6748 0.8233 0.8233 3.3675 3.3675 4.4342 4.4342 5.6169 5.6169 5.7683 5.7683 6.4532 6.4532 8.1986 8.1986 9.1987 9.1987 9.6558 9.6558 10.1665 10.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6754-0.0836 ( 3065 PWs) bands (ev): -19.9736 -19.9736 -6.7941 -6.7941 -4.9141 -4.9141 -4.8276 -4.8276 0.3369 0.3369 1.8750 1.8750 2.7678 2.7678 3.8185 3.8185 5.2736 5.2736 5.6598 5.6598 6.1561 6.1561 8.6630 8.6630 9.2839 9.2839 10.4338 10.4338 10.6553 10.6554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6754 0.1671 ( 3061 PWs) bands (ev): -19.9743 -19.9743 -6.7939 -6.7939 -4.9330 -4.9330 -4.8039 -4.8039 0.4088 0.4088 1.5030 1.5030 3.0666 3.0666 3.9911 3.9911 5.3027 5.3027 5.6423 5.6423 6.2028 6.2028 8.5394 8.5394 9.4062 9.4062 10.1930 10.1930 10.4814 10.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6754 0.4178 ( 3073 PWs) bands (ev): -19.9784 -19.9784 -6.7880 -6.7880 -4.9700 -4.9700 -4.7364 -4.7364 0.5135 0.5135 0.8835 0.8835 3.3411 3.3411 4.6383 4.6383 5.6843 5.6843 6.2176 6.2176 6.6676 6.6676 8.0174 8.0174 8.8848 8.8848 9.3547 9.3548 9.6498 9.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6754-1.3371 ( 3071 PWs) bands (ev): -19.9837 -19.9837 -6.7695 -6.7695 -4.9476 -4.9476 -4.7143 -4.7143 -0.1372 -0.1372 1.5230 1.5230 3.0411 3.0411 5.4016 5.4016 5.8172 5.8172 7.0641 7.0641 7.3271 7.3271 7.6870 7.6870 8.3521 8.3521 9.0071 9.0071 9.1224 9.1224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6754-1.0864 ( 3078 PWs) bands (ev): -19.9871 -19.9871 -6.7525 -6.7525 -4.8905 -4.8905 -4.7394 -4.7394 -0.4412 -0.4412 1.7339 1.7339 3.5389 3.5389 4.7808 4.7808 6.0181 6.0181 6.9020 6.9020 7.5349 7.5349 7.6780 7.6780 8.7460 8.7460 9.2464 9.2464 9.6703 9.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8888 0.8888 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6754-0.8357 ( 3085 PWs) bands (ev): -19.9864 -19.9864 -6.7565 -6.7565 -4.9079 -4.9079 -4.7292 -4.7292 -0.3797 -0.3797 1.7221 1.7221 3.2727 3.2727 5.1935 5.1935 5.8487 5.8487 7.0498 7.0498 7.3086 7.3086 7.6507 7.6507 8.8907 8.8907 9.1757 9.1757 9.6094 9.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6754-0.5850 ( 3072 PWs) bands (ev): -19.9820 -19.9820 -6.7767 -6.7767 -4.9617 -4.9617 -4.7152 -4.7152 0.0422 0.0422 1.3219 1.3219 3.1098 3.1098 5.1441 5.1441 5.8192 5.8192 7.0642 7.0642 7.3078 7.3078 7.5864 7.5864 8.3254 8.3254 8.8589 8.8589 9.1437 9.1437 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 0.1538 0.1538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4826-0.1671 ( 3073 PWs) bands (ev): -19.9805 -19.9805 -6.7706 -6.7706 -4.9069 -4.9069 -4.7601 -4.7601 -0.2706 -0.2706 1.9149 1.9149 3.5527 3.5527 4.1061 4.1061 5.4555 5.4555 6.0373 6.0373 6.3297 6.3297 8.9295 8.9295 9.0109 9.0109 10.0773 10.0773 10.1721 10.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4826 0.0836 ( 3068 PWs) bands (ev): -19.9805 -19.9805 -6.7677 -6.7677 -4.8750 -4.8750 -4.7901 -4.7901 -0.3492 -0.3492 2.2963 2.2963 3.2278 3.2278 3.9641 3.9641 5.4514 5.4514 6.0558 6.0558 6.3166 6.3166 8.9326 8.9326 9.3634 9.3634 10.1874 10.1874 10.2576 10.2576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4826 0.3343 ( 3064 PWs) bands (ev): -19.9803 -19.9803 -6.7792 -6.7792 -4.9597 -4.9597 -4.7146 -4.7146 0.0327 0.0327 1.2323 1.2323 3.7412 3.7412 4.5526 4.5526 5.7679 5.7679 6.1395 6.1395 6.3801 6.3801 8.2823 8.2823 8.8588 8.8588 9.2656 9.2656 10.0541 10.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4826 0.5850 ( 3071 PWs) bands (ev): -19.9801 -19.9801 -6.7853 -6.7853 -4.9817 -4.9817 -4.7096 -4.7096 0.4935 0.4935 0.7906 0.7906 3.2020 3.2020 5.1182 5.1182 6.0181 6.0181 6.4228 6.4228 6.9544 6.9544 8.0188 8.0188 8.3967 8.3967 8.9055 8.9055 9.2684 9.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4826-1.1700 ( 3071 PWs) bands (ev): -19.9802 -19.9802 -6.7792 -6.7792 -4.9284 -4.9284 -4.7780 -4.7780 0.1266 0.1266 1.5247 1.5247 2.9324 2.9324 4.7880 4.7880 5.7007 5.7007 6.6157 6.6157 6.6640 6.6640 8.0955 8.0955 8.9462 8.9462 9.2307 9.2307 9.4496 9.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4826-0.9193 ( 3068 PWs) bands (ev): -19.9802 -19.9802 -6.7773 -6.7773 -4.9009 -4.9009 -4.8081 -4.8081 0.0745 0.0745 1.6274 1.6274 3.0611 3.0611 4.4005 4.4005 5.8531 5.8531 6.5147 6.5147 6.6502 6.6502 8.1166 8.1166 8.9003 8.9003 9.1266 9.1266 9.7888 9.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4826-0.6685 ( 3077 PWs) bands (ev): -19.9801 -19.9801 -6.7840 -6.7840 -4.9715 -4.9715 -4.7257 -4.7257 0.3370 0.3370 1.0693 1.0693 3.0187 3.0187 5.2845 5.2845 5.7203 5.7203 6.5633 6.5633 6.8503 6.8503 8.0939 8.0939 8.5553 8.5553 9.1246 9.1246 9.3760 9.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4826-0.4178 ( 3072 PWs) bands (ev): -19.9802 -19.9802 -6.7828 -6.7828 -4.9757 -4.9757 -4.7037 -4.7037 0.2483 0.2483 0.9506 0.9506 3.6189 3.6189 4.7436 4.7436 6.0280 6.0280 6.2167 6.2167 6.5745 6.5745 8.0260 8.0260 8.5773 8.5773 9.1622 9.1622 9.6530 9.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2898-0.0000 ( 3066 PWs) bands (ev): -19.9878 -19.9878 -6.7362 -6.7362 -4.8219 -4.8219 -4.7424 -4.7424 -0.9251 -0.9251 2.9576 2.9576 3.6170 3.6170 3.8307 3.8307 5.5675 5.5675 6.5052 6.5052 6.5295 6.5295 8.2258 8.2258 9.1622 9.1622 9.5246 9.5246 10.0470 10.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2898 0.2507 ( 3074 PWs) bands (ev): -19.9856 -19.9856 -6.7511 -6.7511 -4.8943 -4.8943 -4.7042 -4.7042 -0.6734 -0.6734 2.0690 2.0690 3.9688 3.9688 4.4700 4.4700 5.7175 5.7175 5.7565 5.7565 6.9373 6.9373 7.7225 7.7225 8.9481 8.9481 10.2042 10.2042 10.2913 10.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2898 0.5014 ( 3070 PWs) bands (ev): -19.9803 -19.9803 -6.7788 -6.7788 -4.9586 -4.9586 -4.7141 -4.7141 0.0143 0.0143 1.2483 1.2483 3.7029 3.7029 4.7191 4.7191 5.6226 5.6226 6.1169 6.1169 6.3099 6.3099 8.3247 8.3247 8.8456 8.8456 9.5681 9.5681 10.1665 10.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2898 0.7521 ( 3061 PWs) bands (ev): -19.9753 -19.9753 -6.7948 -6.7948 -4.9527 -4.9527 -4.7848 -4.7848 0.7705 0.7705 0.9481 0.9481 2.9954 2.9954 4.7061 4.7061 5.1555 5.1555 5.9944 5.9944 6.0407 6.0407 8.9181 8.9181 8.9663 8.9663 9.3304 9.3304 10.4066 10.4072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2898-1.0028 ( 3054 PWs) bands (ev): -19.9733 -19.9733 -6.7979 -6.7979 -4.8977 -4.8977 -4.8643 -4.8643 0.6239 0.6239 1.5003 1.5003 2.7680 2.7680 4.3420 4.3420 4.7098 4.7098 6.0304 6.0304 6.0751 6.0751 8.3182 8.3182 9.4025 9.4025 9.4611 9.4611 10.9682 10.9682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1939 0.3343 ( 3072 PWs) bands (ev): -19.9839 -19.9839 -6.7634 -6.7634 -4.9310 -4.9310 -4.7039 -4.7039 -0.3825 -0.3825 1.6766 1.6766 3.6655 3.6655 4.7128 4.7128 5.8727 5.8727 6.2488 6.2488 7.0827 7.0827 7.4630 7.4630 8.8340 8.8340 9.5770 9.5770 9.6953 9.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1939 0.5850 ( 3063 PWs) bands (ev): -19.9784 -19.9784 -6.7867 -6.7867 -4.9670 -4.9670 -4.7330 -4.7330 0.3703 0.3703 0.9892 0.9892 3.5974 3.5974 4.3655 4.3655 5.7859 5.7859 6.0616 6.0616 6.4925 6.4925 8.2427 8.2427 8.9746 8.9746 9.1560 9.1560 9.9502 9.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1939 0.8357 ( 3068 PWs) bands (ev): -19.9742 -19.9742 -6.7958 -6.7958 -4.9353 -4.9353 -4.8109 -4.8109 0.5835 0.5835 1.3151 1.3151 2.9231 2.9231 4.4913 4.4913 4.9030 4.9030 5.7986 5.7986 6.2597 6.2597 8.2245 8.2245 9.5654 9.5654 9.9572 9.9572 10.5156 10.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1939 1.0864 ( 3064 PWs) bands (ev): -19.9735 -19.9735 -6.7965 -6.7965 -4.9147 -4.9147 -4.8386 -4.8386 0.5243 0.5243 1.5713 1.5713 2.7576 2.7576 4.3553 4.3553 4.8183 4.8183 5.8630 5.8630 6.1443 6.1443 8.2129 8.2129 9.6849 9.6849 9.9746 9.9746 10.8190 10.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1939-0.6685 ( 3064 PWs) bands (ev): -19.9767 -19.9767 -6.7914 -6.7914 -4.9635 -4.9635 -4.7555 -4.7555 0.6749 0.6749 0.8233 0.8233 3.3671 3.3671 4.4344 4.4344 5.6175 5.6175 5.7677 5.7677 6.4532 6.4532 8.1986 8.1986 9.1984 9.1984 9.6560 9.6560 10.1660 10.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1939-0.4178 ( 3070 PWs) bands (ev): -19.9821 -19.9821 -6.7722 -6.7722 -4.9504 -4.9504 -4.7063 -4.7063 -0.1667 -0.1667 1.4235 1.4235 3.7458 3.7458 4.5193 4.5193 5.8865 5.8865 6.3547 6.3547 6.8507 6.8507 7.7116 7.7116 8.8622 8.8622 9.1379 9.1379 9.6789 9.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1939-0.1671 ( 3070 PWs) bands (ev): -19.9866 -19.9866 -6.7477 -6.7477 -4.8789 -4.8789 -4.7206 -4.7206 -0.6841 -0.6841 2.1714 2.1714 3.5586 3.5586 4.8182 4.8182 5.4088 5.4088 6.4030 6.4030 7.1116 7.1116 7.6464 7.6464 9.1681 9.1681 9.6957 9.6957 9.8794 9.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1939 0.0836 ( 3072 PWs) bands (ev): -19.9874 -19.9874 -6.7429 -6.7429 -4.8548 -4.8548 -4.7346 -4.7346 -0.7623 -0.7623 2.3385 2.3385 3.6001 3.6001 4.5852 4.5852 5.3832 5.3832 6.5158 6.5158 6.9870 6.9870 7.9363 7.9363 9.1003 9.1003 9.6604 9.6604 9.8867 9.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0011 0.5014 ( 3071 PWs) bands (ev): -19.9803 -19.9803 -6.7750 -6.7750 -4.9183 -4.9183 -4.7683 -4.7683 -0.0929 -0.0929 1.7178 1.7178 3.1956 3.1956 4.8837 4.8837 4.9898 4.9898 6.4480 6.4480 6.5788 6.5788 8.2847 8.2847 9.0267 9.0267 9.6153 9.6153 10.2072 10.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0011 0.7521 ( 3066 PWs) bands (ev): -19.9718 -19.9718 -6.8022 -6.8022 -4.9384 -4.9384 -4.8224 -4.8224 0.8131 0.8131 1.2883 1.2883 2.8452 2.8452 3.8977 3.8977 5.1999 5.1999 5.4518 5.4518 6.1521 6.1521 8.2952 8.2952 9.7083 9.7083 10.0479 10.0479 10.7140 10.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0011 1.0028 ( 3053 PWs) bands (ev): -19.9683 -19.9683 -6.8115 -6.8115 -4.9405 -4.9405 -4.8444 -4.8444 1.0274 1.0274 1.7880 1.7880 2.3378 2.3378 3.1759 3.1759 5.0536 5.0536 5.6709 5.6709 5.9563 5.9563 8.0223 8.0223 9.9254 9.9254 10.2487 10.2487 11.0285 11.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0011-0.2507 ( 3070 PWs) bands (ev): -19.9891 -19.9891 -6.7418 -6.7418 -4.8809 -4.8809 -4.7047 -4.7047 -0.7080 -0.7080 1.9782 1.9782 3.6071 3.6071 5.3419 5.3419 5.5677 5.5677 6.7910 6.7910 7.0192 7.0192 7.7264 7.7264 8.8493 8.8493 9.5279 9.5279 9.9744 9.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0011-0.0000 ( 3074 PWs) bands (ev): -19.9928 -19.9928 -6.7266 -6.7266 -4.8602 -4.8602 -4.6735 -4.6735 -0.9304 -0.9304 1.9423 1.9423 4.4614 4.4614 4.9700 4.9700 5.6988 5.6988 6.4196 6.4196 7.5449 7.5449 7.9072 7.9072 8.1928 8.1928 9.0514 9.0514 10.3566 10.3566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7925 0.7925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1917 0.6685 ( 3062 PWs) bands (ev): -19.9733 -19.9733 -6.7967 -6.7967 -4.9019 -4.9019 -4.8538 -4.8538 0.5044 0.5044 1.6796 1.6796 2.6876 2.6876 4.2781 4.2781 4.8118 4.8118 5.9169 5.9169 6.0740 6.0740 8.2035 8.2035 9.7327 9.7327 9.9794 9.9794 10.8468 10.8468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1917 0.9193 ( 3061 PWs) bands (ev): -19.9669 -19.9669 -6.8158 -6.8158 -4.9502 -4.9502 -4.8434 -4.8434 1.2422 1.2422 1.8225 1.8225 2.3654 2.3654 2.7553 2.7553 4.8692 4.8692 5.7943 5.7943 5.9477 5.9477 7.9510 7.9510 10.0055 10.0055 10.5637 10.5637 10.8207 10.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1917 1.1700 ( 3054 PWs) bands (ev): -19.9683 -19.9683 -6.8119 -6.8119 -4.9401 -4.9401 -4.8464 -4.8464 1.1209 1.1209 1.5891 1.5891 2.4300 2.4300 3.2769 3.2769 4.8803 4.8803 5.8010 5.8010 5.8791 5.8791 8.0837 8.0837 9.9457 9.9458 10.4432 10.4432 10.6740 10.6740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1917 1.4207 ( 3060 PWs) bands (ev): -19.9767 -19.9767 -6.7862 -6.7862 -4.8828 -4.8828 -4.8482 -4.8482 0.2086 0.2086 1.7646 1.7646 2.8799 2.8799 4.4070 4.4070 5.0746 5.0746 6.2062 6.2062 6.2311 6.2311 8.2024 8.2024 9.5166 9.5166 9.6833 9.6833 10.4271 10.4271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1917-0.3343 ( 3079 PWs) bands (ev): -19.9873 -19.9873 -6.7511 -6.7511 -4.8833 -4.8833 -4.7440 -4.7440 -0.4618 -0.4618 1.7332 1.7332 3.7062 3.7062 4.5633 4.5633 6.0929 6.0929 6.8318 6.8318 7.5259 7.5259 7.8780 7.8780 8.5289 8.5289 9.2792 9.2792 9.8491 9.8491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9394 0.9394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1917-0.0836 ( 3081 PWs) bands (ev): -19.9940 -19.9940 -6.7286 -6.7286 -4.8855 -4.8855 -4.6544 -4.6544 -0.7829 -0.7829 1.4931 1.4931 4.8969 4.8969 5.2877 5.2877 5.8789 5.8789 6.2697 6.2697 7.6546 7.6546 8.0629 8.0629 8.3712 8.3712 8.9098 8.9098 10.3676 10.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1917 0.1671 ( 3085 PWs) bands (ev): -19.9926 -19.9926 -6.7334 -6.7334 -4.8854 -4.8854 -4.6751 -4.6751 -0.7171 -0.7171 1.5542 1.5542 4.4607 4.4607 5.0482 5.0482 6.2836 6.2836 6.3987 6.3987 7.7253 7.7253 7.9361 7.9361 8.2174 8.2174 9.3679 9.3679 9.9141 9.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1917 0.4178 ( 3069 PWs) bands (ev): -19.9839 -19.9839 -6.7625 -6.7625 -4.8811 -4.8811 -4.7839 -4.7839 -0.2758 -0.2758 1.7987 1.7987 3.3896 3.3896 4.4207 4.4207 5.8456 5.8456 6.6291 6.6291 7.0732 7.0732 8.4183 8.4183 8.4644 8.4644 9.2428 9.2428 10.0390 10.0390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7723-0.1671 ( 3056 PWs) bands (ev): -19.9699 -19.9699 -6.8074 -6.8074 -4.9397 -4.9397 -4.8347 -4.8347 0.9822 0.9822 1.3844 1.3844 2.7386 2.7386 3.4760 3.4760 4.9456 4.9456 5.6967 5.6967 6.0088 6.0088 8.6082 8.6082 9.2744 9.2744 10.2094 10.2094 11.0720 11.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7723 0.0836 ( 3064 PWs) bands (ev): -19.9687 -19.9687 -6.8101 -6.8101 -4.9407 -4.9407 -4.8394 -4.8394 0.9137 0.9137 1.7994 1.7994 2.6039 2.6039 3.0185 3.0185 4.9578 4.9578 5.6676 5.6676 6.0556 6.0556 8.6234 8.6234 9.2667 9.2667 10.3150 10.3150 11.0763 11.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7723 0.3343 ( 3056 PWs) bands (ev): -19.9742 -19.9742 -6.7965 -6.7965 -4.9356 -4.9356 -4.8141 -4.8141 0.6593 0.6593 1.2499 1.2499 2.8733 2.8733 4.6423 4.6423 4.8024 4.8024 5.9092 5.9092 6.1670 6.1670 8.4086 8.4086 9.2958 9.2958 9.6350 9.6350 10.5976 10.5976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7723 0.5850 ( 3082 PWs) bands (ev): -19.9833 -19.9833 -6.7694 -6.7694 -4.9236 -4.9236 -4.7557 -4.7557 -0.0769 -0.0769 1.5793 1.5793 3.0092 3.0092 4.9380 4.9380 6.0507 6.0507 6.9249 6.9249 7.2536 7.2536 7.7623 7.7623 8.7271 8.7271 9.0299 9.0299 9.3868 9.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7723-1.1700 ( 3089 PWs) bands (ev): -19.9908 -19.9908 -6.7442 -6.7442 -4.9076 -4.9076 -4.6926 -4.6926 -0.4550 -0.4550 1.3598 1.3598 3.8216 3.8216 5.5465 5.5465 6.2806 6.2806 6.8212 6.8212 7.5112 7.5112 8.4199 8.4199 8.4718 8.4718 9.2990 9.2990 9.8378 9.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9785 0.9785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7723-0.9193 ( 3089 PWs) bands (ev): -19.9920 -19.9920 -6.7399 -6.7399 -4.9042 -4.9042 -4.6806 -4.6806 -0.5082 -0.5082 1.2901 1.2901 4.2056 4.2056 5.3005 5.3005 6.3102 6.3102 6.9088 6.9088 7.6729 7.6729 8.0585 8.0585 8.4032 8.4032 9.4735 9.4735 9.8251 9.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7723-0.6685 ( 3086 PWs) bands (ev): -19.9863 -19.9863 -6.7597 -6.7597 -4.9181 -4.9181 -4.7325 -4.7325 -0.2405 -0.2405 1.5457 1.5457 3.1883 3.1883 5.1643 5.1643 6.3329 6.3329 7.1353 7.1353 7.3111 7.3111 7.8803 7.8803 8.7176 8.7176 9.0286 9.0286 9.3564 9.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7723-0.4178 ( 3066 PWs) bands (ev): -19.9771 -19.9771 -6.7885 -6.7885 -4.9324 -4.9324 -4.7978 -4.7978 0.3716 0.3716 1.3994 1.3994 2.9076 2.9076 4.7398 4.7398 5.2292 5.2292 6.1886 6.1886 6.3721 6.3721 8.2746 8.2746 9.2435 9.2435 9.3218 9.3218 9.9296 9.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5795-0.0000 ( 3054 PWs) bands (ev): -19.9734 -19.9734 -6.7928 -6.7928 -4.9032 -4.9032 -4.8337 -4.8337 0.2302 0.2302 2.4639 2.4639 2.5547 2.5547 3.2394 3.2394 5.4931 5.4931 5.6847 5.6847 6.1761 6.1761 8.5341 8.5341 9.6176 9.6176 10.3125 10.3125 11.3389 11.3392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5795 0.2507 ( 3066 PWs) bands (ev): -19.9754 -19.9754 -6.7926 -6.7926 -4.9490 -4.9490 -4.7779 -4.7779 0.4588 0.4588 1.2285 1.2285 3.2552 3.2552 4.1472 4.1472 5.5896 5.5896 5.8400 5.8400 5.8925 5.8925 8.7622 8.7622 9.4063 9.4063 9.8153 9.8153 10.0460 10.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5795 0.5014 ( 3080 PWs) bands (ev): -19.9801 -19.9801 -6.7844 -6.7844 -4.9722 -4.9722 -4.7269 -4.7269 0.3677 0.3677 1.0593 1.0593 2.9403 2.9403 5.5647 5.5647 5.6682 5.6682 6.3189 6.3189 6.8963 6.8963 8.0784 8.0784 8.9755 8.9755 9.0502 9.0502 9.3536 9.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5795 0.7521 ( 3091 PWs) bands (ev): -19.9851 -19.9851 -6.7662 -6.7662 -4.9395 -4.9395 -4.7251 -4.7251 -0.1014 -0.1014 1.4979 1.4979 2.8835 2.8835 5.5814 5.5814 6.3703 6.3703 6.8198 6.8198 7.2941 7.2941 8.1161 8.1161 8.9395 8.9395 9.0487 9.0487 9.2250 9.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5795-1.0028 ( 3082 PWs) bands (ev): -19.9872 -19.9872 -6.7560 -6.7560 -4.9013 -4.9013 -4.7462 -4.7462 -0.2472 -0.2472 1.4202 1.4202 3.7328 3.7328 4.4353 4.4353 7.1041 7.1041 7.1338 7.1338 7.5716 7.5716 7.5923 7.5923 8.3967 8.3967 8.4896 8.4896 9.7971 9.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3494 0.3494 0.1051 0.1051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3867 0.1671 ( 3073 PWs) bands (ev): -19.9805 -19.9805 -6.7706 -6.7706 -4.9069 -4.9069 -4.7601 -4.7601 -0.2706 -0.2706 1.9149 1.9149 3.5527 3.5527 4.1061 4.1061 5.4555 5.4555 6.0373 6.0373 6.3297 6.3297 8.9295 8.9295 9.0109 9.0109 10.0773 10.0773 10.1721 10.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3867 0.4178 ( 3072 PWs) bands (ev): -19.9802 -19.9802 -6.7828 -6.7828 -4.9757 -4.9757 -4.7037 -4.7037 0.2483 0.2483 0.9506 0.9506 3.6189 3.6189 4.7436 4.7436 6.0280 6.0280 6.2167 6.2167 6.5745 6.5745 8.0260 8.0260 8.5773 8.5773 9.1622 9.1622 9.6530 9.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3867 0.6685 ( 3077 PWs) bands (ev): -19.9801 -19.9801 -6.7840 -6.7840 -4.9715 -4.9715 -4.7257 -4.7257 0.3370 0.3370 1.0693 1.0693 3.0187 3.0187 5.2845 5.2845 5.7203 5.7203 6.5633 6.5633 6.8503 6.8503 8.0939 8.0939 8.5553 8.5553 9.1246 9.1246 9.3760 9.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3867 0.9193 ( 3068 PWs) bands (ev): -19.9802 -19.9802 -6.7773 -6.7773 -4.9009 -4.9009 -4.8081 -4.8081 0.0745 0.0745 1.6274 1.6274 3.0611 3.0611 4.4005 4.4005 5.8531 5.8531 6.5147 6.5147 6.6502 6.6502 8.1166 8.1166 8.9003 8.9003 9.1266 9.1266 9.7888 9.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3867-0.8357 ( 3071 PWs) bands (ev): -19.9802 -19.9802 -6.7792 -6.7792 -4.9284 -4.9284 -4.7780 -4.7780 0.1266 0.1266 1.5247 1.5247 2.9324 2.9324 4.7880 4.7880 5.7007 5.7007 6.6157 6.6157 6.6640 6.6640 8.0955 8.0955 8.9462 8.9462 9.2307 9.2307 9.4496 9.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3867-0.5850 ( 3071 PWs) bands (ev): -19.9801 -19.9801 -6.7853 -6.7853 -4.9817 -4.9817 -4.7096 -4.7096 0.4935 0.4935 0.7906 0.7906 3.2020 3.2020 5.1182 5.1182 6.0181 6.0181 6.4228 6.4228 6.9544 6.9544 8.0188 8.0188 8.3967 8.3967 8.9055 8.9055 9.2684 9.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3867-0.3343 ( 3064 PWs) bands (ev): -19.9803 -19.9803 -6.7792 -6.7792 -4.9597 -4.9597 -4.7146 -4.7146 0.0327 0.0327 1.2323 1.2323 3.7412 3.7412 4.5526 4.5526 5.7679 5.7679 6.1395 6.1395 6.3801 6.3801 8.2823 8.2823 8.8588 8.8588 9.2657 9.2657 10.0541 10.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3867-0.0836 ( 3068 PWs) bands (ev): -19.9805 -19.9805 -6.7677 -6.7677 -4.8750 -4.8750 -4.7901 -4.7901 -0.3492 -0.3492 2.2963 2.2963 3.2278 3.2278 3.9641 3.9641 5.4514 5.4514 6.0558 6.0558 6.3166 6.3166 8.9326 8.9326 9.3634 9.3634 10.1874 10.1874 10.2576 10.2576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2908-0.5014 ( 3066 PWs) bands (ev): -19.9801 -19.9801 -6.7850 -6.7850 -4.9838 -4.9838 -4.7008 -4.7008 0.5033 0.5033 0.6834 0.6834 3.8229 3.8229 4.2122 4.2122 6.1249 6.1249 7.0484 7.0484 7.1729 7.1729 7.3946 7.3946 8.5748 8.5748 8.6110 8.6110 8.6990 8.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2908-0.2507 ( 3063 PWs) bands (ev): -19.9803 -19.9803 -6.7783 -6.7783 -4.9453 -4.9453 -4.7407 -4.7407 0.0171 0.0171 1.4348 1.4348 3.3411 3.3411 4.7340 4.7340 5.3737 5.3737 6.5111 6.5111 6.7141 6.7141 8.0546 8.0546 8.8571 8.8571 9.2287 9.2287 10.0702 10.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2908 0.0000 ( 3069 PWs) bands (ev): -19.9804 -19.9804 -6.7716 -6.7716 -4.8707 -4.8707 -4.8166 -4.8166 -0.1825 -0.1825 2.0353 2.0353 3.0557 3.0557 4.5235 4.5235 5.1123 5.1123 6.3633 6.3633 6.4676 6.4676 8.5976 8.5976 9.3222 9.3222 9.4837 9.4837 10.3420 10.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.4837-0.3343 ( 3064 PWs) bands (ev): -19.9767 -19.9767 -6.7914 -6.7914 -4.9635 -4.9635 -4.7555 -4.7555 0.6748 0.6748 0.8233 0.8233 3.3675 3.3675 4.4342 4.4342 5.6169 5.6169 5.7683 5.7683 6.4532 6.4532 8.1986 8.1986 9.1987 9.1987 9.6558 9.6558 10.1665 10.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.4837-0.0836 ( 3065 PWs) bands (ev): -19.9736 -19.9736 -6.7941 -6.7941 -4.9141 -4.9141 -4.8276 -4.8276 0.3369 0.3369 1.8750 1.8750 2.7678 2.7678 3.8185 3.8185 5.2736 5.2736 5.6598 5.6598 6.1561 6.1561 8.6630 8.6630 9.2839 9.2839 10.4338 10.4338 10.6553 10.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.4837 0.1671 ( 3061 PWs) bands (ev): -19.9743 -19.9743 -6.7939 -6.7939 -4.9330 -4.9330 -4.8039 -4.8039 0.4088 0.4088 1.5030 1.5030 3.0666 3.0666 3.9911 3.9911 5.3027 5.3027 5.6423 5.6423 6.2028 6.2028 8.5394 8.5394 9.4062 9.4062 10.1930 10.1930 10.4815 10.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.4837 0.4178 ( 3073 PWs) bands (ev): -19.9784 -19.9784 -6.7880 -6.7880 -4.9700 -4.9700 -4.7364 -4.7364 0.5135 0.5135 0.8835 0.8835 3.3411 3.3411 4.6383 4.6383 5.6843 5.6843 6.2176 6.2176 6.6676 6.6676 8.0174 8.0174 8.8848 8.8848 9.3547 9.3547 9.6498 9.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.4837-1.3371 ( 3071 PWs) bands (ev): -19.9837 -19.9837 -6.7695 -6.7695 -4.9476 -4.9476 -4.7143 -4.7143 -0.1372 -0.1372 1.5230 1.5230 3.0411 3.0411 5.4016 5.4016 5.8172 5.8172 7.0641 7.0641 7.3271 7.3271 7.6870 7.6870 8.3521 8.3521 9.0071 9.0071 9.1224 9.1224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.4837-1.0864 ( 3078 PWs) bands (ev): -19.9871 -19.9871 -6.7525 -6.7525 -4.8905 -4.8905 -4.7394 -4.7394 -0.4412 -0.4412 1.7339 1.7339 3.5389 3.5389 4.7808 4.7808 6.0181 6.0181 6.9020 6.9020 7.5349 7.5349 7.6780 7.6780 8.7460 8.7460 9.2464 9.2464 9.6703 9.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8888 0.8888 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4837-0.8357 ( 3085 PWs) bands (ev): -19.9864 -19.9864 -6.7565 -6.7565 -4.9079 -4.9079 -4.7292 -4.7292 -0.3797 -0.3797 1.7221 1.7221 3.2727 3.2727 5.1935 5.1935 5.8487 5.8487 7.0498 7.0498 7.3086 7.3086 7.6507 7.6507 8.8907 8.8907 9.1757 9.1757 9.6093 9.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4837-0.5850 ( 3072 PWs) bands (ev): -19.9820 -19.9820 -6.7767 -6.7767 -4.9617 -4.9617 -4.7152 -4.7152 0.0422 0.0422 1.3219 1.3219 3.1098 3.1098 5.1441 5.1441 5.8192 5.8192 7.0642 7.0642 7.3078 7.3078 7.5864 7.5864 8.3254 8.3254 8.8589 8.8589 9.1437 9.1437 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 0.1538 0.1538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6765-0.1671 ( 3056 PWs) bands (ev): -19.9699 -19.9699 -6.8074 -6.8074 -4.9397 -4.9397 -4.8347 -4.8347 0.9822 0.9822 1.3844 1.3844 2.7386 2.7386 3.4760 3.4760 4.9456 4.9456 5.6967 5.6967 6.0088 6.0088 8.6082 8.6082 9.2744 9.2744 10.2094 10.2094 11.0720 11.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6765 0.0836 ( 3064 PWs) bands (ev): -19.9687 -19.9687 -6.8101 -6.8101 -4.9407 -4.9407 -4.8394 -4.8394 0.9137 0.9137 1.7994 1.7994 2.6039 2.6039 3.0185 3.0185 4.9578 4.9578 5.6676 5.6676 6.0556 6.0556 8.6234 8.6234 9.2667 9.2667 10.3150 10.3150 11.0763 11.0763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6765 0.3343 ( 3056 PWs) bands (ev): -19.9742 -19.9742 -6.7965 -6.7965 -4.9356 -4.9356 -4.8141 -4.8141 0.6593 0.6593 1.2499 1.2499 2.8733 2.8733 4.6423 4.6423 4.8024 4.8024 5.9092 5.9092 6.1670 6.1670 8.4086 8.4086 9.2958 9.2958 9.6350 9.6350 10.5976 10.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6765 0.5850 ( 3082 PWs) bands (ev): -19.9833 -19.9833 -6.7694 -6.7694 -4.9236 -4.9236 -4.7557 -4.7557 -0.0769 -0.0769 1.5793 1.5793 3.0092 3.0092 4.9380 4.9380 6.0507 6.0507 6.9249 6.9249 7.2536 7.2536 7.7623 7.7623 8.7271 8.7271 9.0299 9.0299 9.3868 9.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6765-1.1700 ( 3089 PWs) bands (ev): -19.9908 -19.9908 -6.7442 -6.7442 -4.9076 -4.9076 -4.6926 -4.6926 -0.4550 -0.4550 1.3598 1.3598 3.8216 3.8216 5.5465 5.5465 6.2806 6.2806 6.8212 6.8212 7.5112 7.5112 8.4199 8.4199 8.4718 8.4718 9.2990 9.2990 9.8379 9.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9785 0.9785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6765-0.9193 ( 3089 PWs) bands (ev): -19.9920 -19.9920 -6.7399 -6.7399 -4.9042 -4.9042 -4.6806 -4.6806 -0.5082 -0.5082 1.2901 1.2901 4.2056 4.2056 5.3005 5.3005 6.3102 6.3102 6.9088 6.9088 7.6729 7.6729 8.0585 8.0585 8.4032 8.4032 9.4735 9.4736 9.8251 9.8253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6765-0.6685 ( 3086 PWs) bands (ev): -19.9863 -19.9863 -6.7597 -6.7597 -4.9181 -4.9181 -4.7325 -4.7325 -0.2405 -0.2405 1.5457 1.5457 3.1883 3.1883 5.1643 5.1643 6.3329 6.3329 7.1353 7.1353 7.3111 7.3111 7.8803 7.8803 8.7176 8.7176 9.0286 9.0286 9.3564 9.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6765-0.4178 ( 3066 PWs) bands (ev): -19.9771 -19.9771 -6.7885 -6.7885 -4.9324 -4.9324 -4.7978 -4.7978 0.3716 0.3716 1.3994 1.3994 2.9076 2.9076 4.7398 4.7398 5.2292 5.2292 6.1886 6.1886 6.3721 6.3721 8.2746 8.2746 9.2435 9.2436 9.3218 9.3218 9.9296 9.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2876-1.0028 ( 3068 PWs) bands (ev): -19.9664 -19.9664 -6.8172 -6.8172 -4.9540 -4.9540 -4.8418 -4.8418 1.2126 1.2126 2.0751 2.0751 2.4318 2.4318 2.4867 2.4867 4.6185 4.6185 5.6681 5.6681 6.0829 6.0829 8.7167 8.7167 9.6748 9.6748 9.8223 9.8223 11.2327 11.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2876-0.7521 ( 3060 PWs) bands (ev): -19.9704 -19.9704 -6.8061 -6.8061 -4.9220 -4.9220 -4.8557 -4.8557 0.9551 0.9551 1.3965 1.3965 2.6283 2.6283 4.0377 4.0377 4.4797 4.4797 5.8726 5.8726 5.9761 5.9761 8.4375 8.4375 9.5822 9.5822 9.7016 9.7016 11.6622 11.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2876-0.5014 ( 3066 PWs) bands (ev): -19.9802 -19.9802 -6.7774 -6.7774 -4.8864 -4.8864 -4.8269 -4.8269 0.1012 0.1012 1.5979 1.5979 3.1726 3.1726 4.1625 4.1625 6.1649 6.1649 6.4824 6.4824 6.5629 6.5629 8.2050 8.2050 8.7720 8.7720 8.8093 8.8093 9.9912 9.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2876-0.2507 ( 3086 PWs) bands (ev): -19.9901 -19.9901 -6.7471 -6.7471 -4.9062 -4.9062 -4.7081 -4.7081 -0.3629 -0.3629 1.2783 1.2783 4.0751 4.0751 4.7177 4.7177 6.9864 6.9864 7.2665 7.2665 7.4747 7.4747 7.9785 7.9785 8.1878 8.1878 9.0157 9.0157 9.6422 9.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2876-2.0056 ( 3060 PWs) bands (ev): -19.9943 -19.9943 -6.7345 -6.7345 -4.9115 -4.9115 -4.6490 -4.6490 -0.5058 -0.5058 1.0337 1.0337 5.2328 5.2328 5.4445 5.4445 5.4934 5.4934 7.2630 7.2630 7.3001 7.3001 8.4548 8.4548 8.4806 8.4806 9.4752 9.4752 9.4909 9.4909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.5632 ev ! total energy = -83.03975785 Ry Harris-Foulkes estimate = -83.03975785 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.59718270 Ry hartree contribution = 7.83971785 Ry xc contribution = -30.58451782 Ry ewald contribution = -62.89208185 Ry smearing contrib. (-TS) = -0.00005872 Ry convergence has been achieved in 7 iterations Writing output data file BaAl4.save init_run : 4.00s CPU 4.14s WALL ( 1 calls) electrons : 86.78s CPU 88.31s WALL ( 1 calls) Called by init_run: wfcinit : 3.68s CPU 3.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 71.52s CPU 72.83s WALL ( 8 calls) sum_band : 14.69s CPU 14.83s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.56s CPU 0.58s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 2244 calls) cegterg : 66.90s CPU 67.74s WALL ( 1056 calls) Called by sum_band: sum_band:bec : 5.32s CPU 5.34s WALL ( 1056 calls) addusdens : 0.22s CPU 0.22s WALL ( 8 calls) Called by *egterg: h_psi : 50.70s CPU 51.40s WALL ( 4697 calls) s_psi : 2.89s CPU 2.99s WALL ( 4697 calls) g_psi : 0.06s CPU 0.07s WALL ( 3509 calls) cdiaghg : 13.18s CPU 13.16s WALL ( 4433 calls) cegterg:over : 1.13s CPU 1.11s WALL ( 3509 calls) cegterg:upda : 0.88s CPU 0.95s WALL ( 3509 calls) cegterg:last : 0.32s CPU 0.35s WALL ( 1056 calls) cdiaghg:chol : 0.83s CPU 0.79s WALL ( 4433 calls) cdiaghg:inve : 0.25s CPU 0.24s WALL ( 4433 calls) cdiaghg:para : 0.88s CPU 0.85s WALL ( 8866 calls) Called by h_psi: h_psi:vloc : 44.64s CPU 45.25s WALL ( 4697 calls) h_psi:vnl : 6.01s CPU 6.09s WALL ( 4697 calls) add_vuspsi : 3.20s CPU 3.29s WALL ( 4697 calls) General routines calbec : 3.64s CPU 3.59s WALL ( 5753 calls) fft : 0.06s CPU 0.07s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 49.69s CPU 50.34s WALL ( 432040 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 19.58s CPU 19.97s WALL ( 432346 calls) PWSCF : 1m35.61s CPU 1m43.36s WALL This run was terminated on: 18:35: 3 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=