Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 129 64 22 2645 930 193 Max 130 65 23 2646 949 195 Sum 4655 2329 809 95229 33777 6977 bravais-lattice index = 14 lattice parameter (alat) = 17.5661 a.u. unit-cell volume = 951.9962 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.566094 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.907833 celldm(5)= -0.907833 celldm(6)= 0.815665 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.815665 0.578524 0.000000 ) a(3) = ( -0.907833 -0.289262 0.303591 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.409908 1.646955 ) b(2) = ( 0.000000 1.728537 1.646955 ) b(3) = ( 0.000000 0.000000 3.293910 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 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 0.4117387), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.8234774), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 1.2352161), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.6469548), wk = 0.0034722 k( 6) = ( 0.0000000 0.2880895 0.2744925), wk = 0.0069444 k( 7) = ( 0.0000000 0.2880895 0.6862311), wk = 0.0069444 k( 8) = ( 0.0000000 0.2880895 1.0979698), wk = 0.0069444 k( 9) = ( 0.0000000 0.2880895 1.5097085), wk = 0.0069444 k( 10) = ( 0.0000000 0.2880895 -1.3724623), wk = 0.0069444 k( 11) = ( 0.0000000 0.2880895 -0.9607236), wk = 0.0069444 k( 12) = ( 0.0000000 0.2880895 -0.5489849), wk = 0.0069444 k( 13) = ( 0.0000000 0.2880895 -0.1372462), wk = 0.0069444 k( 14) = ( 0.0000000 0.5761791 0.5489849), wk = 0.0069444 k( 15) = ( 0.0000000 0.5761791 0.9607236), wk = 0.0069444 k( 16) = ( 0.0000000 0.5761791 1.3724623), wk = 0.0069444 k( 17) = ( 0.0000000 0.5761791 1.7842010), wk = 0.0069444 k( 18) = ( 0.0000000 0.5761791 -1.0979698), wk = 0.0069444 k( 19) = ( 0.0000000 0.5761791 -0.6862311), wk = 0.0069444 k( 20) = ( 0.0000000 0.5761791 -0.2744925), wk = 0.0069444 k( 21) = ( 0.0000000 0.5761791 0.1372462), wk = 0.0069444 k( 22) = ( 0.0000000 -0.8642686 -0.8234774), wk = 0.0069444 k( 23) = ( 0.0000000 -0.8642686 -0.4117387), wk = 0.0138889 k( 24) = ( 0.0000000 -0.8642686 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.2349847 0.2744925), wk = 0.0069444 k( 26) = ( 0.1666667 -0.2349847 0.6862311), wk = 0.0069444 k( 27) = ( 0.1666667 -0.2349847 1.0979698), wk = 0.0069444 k( 28) = ( 0.1666667 -0.2349847 1.5097085), wk = 0.0069444 k( 29) = ( 0.1666667 -0.2349847 -1.3724623), wk = 0.0069444 k( 30) = ( 0.1666667 -0.2349847 -0.9607236), wk = 0.0069444 k( 31) = ( 0.1666667 -0.2349847 -0.5489849), wk = 0.0069444 k( 32) = ( 0.1666667 -0.2349847 -0.1372462), wk = 0.0069444 k( 33) = ( 0.1666667 0.0531048 0.5489849), wk = 0.0069444 k( 34) = ( 0.1666667 0.0531048 0.9607236), wk = 0.0069444 k( 35) = ( 0.1666667 0.0531048 1.3724623), wk = 0.0069444 k( 36) = ( 0.1666667 0.0531048 1.7842010), wk = 0.0069444 k( 37) = ( 0.1666667 0.0531048 -1.0979698), wk = 0.0069444 k( 38) = ( 0.1666667 0.0531048 -0.6862311), wk = 0.0069444 k( 39) = ( 0.1666667 0.0531048 -0.2744925), wk = 0.0069444 k( 40) = ( 0.1666667 0.0531048 0.1372462), wk = 0.0069444 k( 41) = ( 0.1666667 0.3411944 0.8234774), wk = 0.0138889 k( 42) = ( 0.1666667 0.3411944 1.2352161), wk = 0.0138889 k( 43) = ( 0.1666667 0.3411944 1.6469548), wk = 0.0069444 k( 44) = ( 0.1666667 0.3411944 -0.4117387), wk = 0.0138889 k( 45) = ( 0.1666667 0.3411944 -0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -1.0992533 -0.5489849), wk = 0.0069444 k( 47) = ( 0.1666667 -1.0992533 -0.1372462), wk = 0.0069444 k( 48) = ( 0.1666667 -1.0992533 0.2744925), wk = 0.0069444 k( 49) = ( 0.1666667 -1.0992533 0.6862311), wk = 0.0069444 k( 50) = ( 0.1666667 -1.0992533 -2.1959397), wk = 0.0069444 k( 51) = ( 0.1666667 -1.0992533 -1.7842010), wk = 0.0069444 k( 52) = ( 0.1666667 -1.0992533 -1.3724623), wk = 0.0069444 k( 53) = ( 0.1666667 -1.0992533 -0.9607236), wk = 0.0069444 k( 54) = ( 0.1666667 -0.8111638 -0.2744925), wk = 0.0069444 k( 55) = ( 0.1666667 -0.8111638 0.1372462), wk = 0.0069444 k( 56) = ( 0.1666667 -0.8111638 0.5489849), wk = 0.0069444 k( 57) = ( 0.1666667 -0.8111638 0.9607236), wk = 0.0069444 k( 58) = ( 0.1666667 -0.8111638 -1.9214472), wk = 0.0069444 k( 59) = ( 0.1666667 -0.8111638 -1.5097085), wk = 0.0069444 k( 60) = ( 0.1666667 -0.8111638 -1.0979698), wk = 0.0069444 k( 61) = ( 0.1666667 -0.8111638 -0.6862311), wk = 0.0069444 k( 62) = ( 0.1666667 -0.5230742 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.5230742 0.4117387), wk = 0.0138889 k( 64) = ( 0.1666667 -0.5230742 0.8234774), wk = 0.0138889 k( 65) = ( 0.1666667 -0.5230742 1.2352161), wk = 0.0138889 k( 66) = ( 0.1666667 -0.5230742 -1.6469548), wk = 0.0069444 k( 67) = ( 0.3333333 -0.4699694 0.5489849), wk = 0.0069444 k( 68) = ( 0.3333333 -0.4699694 0.9607236), wk = 0.0069444 k( 69) = ( 0.3333333 -0.4699694 1.3724623), wk = 0.0069444 k( 70) = ( 0.3333333 -0.4699694 1.7842010), wk = 0.0069444 k( 71) = ( 0.3333333 -0.4699694 -1.0979698), wk = 0.0069444 k( 72) = ( 0.3333333 -0.4699694 -0.6862311), wk = 0.0069444 k( 73) = ( 0.3333333 -0.4699694 -0.2744925), wk = 0.0069444 k( 74) = ( 0.3333333 -0.4699694 0.1372462), wk = 0.0069444 k( 75) = ( 0.3333333 -0.1818799 0.8234774), wk = 0.0138889 k( 76) = ( 0.3333333 -0.1818799 1.2352161), wk = 0.0138889 k( 77) = ( 0.3333333 -0.1818799 1.6469548), wk = 0.0069444 k( 78) = ( 0.3333333 -0.1818799 -0.4117387), wk = 0.0138889 k( 79) = ( 0.3333333 -0.1818799 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1062097 1.0979698), wk = 0.0069444 k( 81) = ( 0.3333333 0.1062097 1.5097085), wk = 0.0069444 k( 82) = ( 0.3333333 0.1062097 1.9214472), wk = 0.0069444 k( 83) = ( 0.3333333 0.1062097 2.3331859), wk = 0.0069444 k( 84) = ( 0.3333333 0.1062097 -0.5489849), wk = 0.0069444 k( 85) = ( 0.3333333 0.1062097 -0.1372462), wk = 0.0069444 k( 86) = ( 0.3333333 0.1062097 0.2744925), wk = 0.0069444 k( 87) = ( 0.3333333 0.1062097 0.6862311), wk = 0.0069444 k( 88) = ( 0.3333333 -1.3342380 -0.2744925), wk = 0.0069444 k( 89) = ( 0.3333333 -1.3342380 0.1372462), wk = 0.0069444 k( 90) = ( 0.3333333 -1.3342380 0.5489849), wk = 0.0069444 k( 91) = ( 0.3333333 -1.3342380 0.9607236), wk = 0.0069444 k( 92) = ( 0.3333333 -1.3342380 -1.9214472), wk = 0.0069444 k( 93) = ( 0.3333333 -1.3342380 -1.5097085), wk = 0.0069444 k( 94) = ( 0.3333333 -1.3342380 -1.0979698), wk = 0.0069444 k( 95) = ( 0.3333333 -1.3342380 -0.6862311), wk = 0.0069444 k( 96) = ( 0.3333333 -1.0461485 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -1.0461485 0.4117387), wk = 0.0138889 k( 98) = ( 0.3333333 -1.0461485 0.8234774), wk = 0.0138889 k( 99) = ( 0.3333333 -1.0461485 1.2352161), wk = 0.0138889 k( 100) = ( 0.3333333 -1.0461485 -1.6469548), wk = 0.0069444 k( 101) = ( 0.3333333 -0.7580589 0.2744925), wk = 0.0069444 k( 102) = ( 0.3333333 -0.7580589 0.6862311), wk = 0.0069444 k( 103) = ( 0.3333333 -0.7580589 1.0979698), wk = 0.0069444 k( 104) = ( 0.3333333 -0.7580589 1.5097085), wk = 0.0069444 k( 105) = ( 0.3333333 -0.7580589 -1.3724623), wk = 0.0069444 k( 106) = ( 0.3333333 -0.7580589 -0.9607236), wk = 0.0069444 k( 107) = ( 0.3333333 -0.7580589 -0.5489849), wk = 0.0069444 k( 108) = ( 0.3333333 -0.7580589 -0.1372462), wk = 0.0069444 k( 109) = ( -0.5000000 0.7049541 -0.8234774), wk = 0.0069444 k( 110) = ( -0.5000000 0.7049541 -0.4117387), wk = 0.0138889 k( 111) = ( -0.5000000 0.7049541 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.9930436 -0.5489849), wk = 0.0069444 k( 113) = ( -0.5000000 0.9930436 -0.1372462), wk = 0.0069444 k( 114) = ( -0.5000000 0.9930436 0.2744925), wk = 0.0069444 k( 115) = ( -0.5000000 0.9930436 0.6862311), wk = 0.0069444 k( 116) = ( -0.5000000 0.9930436 -2.1959397), wk = 0.0069444 k( 117) = ( -0.5000000 0.9930436 -1.7842010), wk = 0.0069444 k( 118) = ( -0.5000000 0.9930436 -1.3724623), wk = 0.0069444 k( 119) = ( -0.5000000 0.9930436 -0.9607236), wk = 0.0069444 k( 120) = ( -0.5000000 1.2811332 -0.2744925), wk = 0.0069444 k( 121) = ( -0.5000000 1.2811332 0.1372462), wk = 0.0069444 k( 122) = ( -0.5000000 1.2811332 0.5489849), wk = 0.0069444 k( 123) = ( -0.5000000 1.2811332 0.9607236), wk = 0.0069444 k( 124) = ( -0.5000000 1.2811332 -1.9214472), wk = 0.0069444 k( 125) = ( -0.5000000 1.2811332 -1.5097085), wk = 0.0069444 k( 126) = ( -0.5000000 1.2811332 -1.0979698), wk = 0.0069444 k( 127) = ( -0.5000000 1.2811332 -0.6862311), wk = 0.0069444 k( 128) = ( -0.5000000 -0.1593145 -1.6469548), wk = 0.0034722 k( 129) = ( -0.5000000 -0.1593145 -1.2352161), wk = 0.0069444 k( 130) = ( -0.5000000 -0.1593145 -0.8234774), wk = 0.0069444 k( 131) = ( -0.5000000 -0.1593145 -0.4117387), wk = 0.0069444 k( 132) = ( -0.5000000 -0.1593145 -3.2939095), 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: 95229 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 33777 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 262, 12) NL pseudopotentials 0.03 Mb ( 131, 14) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.02 Mb ( 2646) G-vector shells 0.01 Mb ( 1244) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 262, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 14, 2, 12) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 3.99996, renormalised to 4.00000 negative rho (up, down): 1.130E-06 0.000E+00 Starting wfc are 8 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.8 secs per-process dynamical memory: 20.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.9 negative rho (up, down): 5.325E-07 0.000E+00 total cpu time spent up to now is 18.0 secs total energy = -11.78775747 Ry Harris-Foulkes estimate = -11.79181932 Ry estimated scf accuracy < 0.01362845 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.0 negative rho (up, down): 1.054E-06 0.000E+00 total cpu time spent up to now is 23.1 secs total energy = -11.78936219 Ry Harris-Foulkes estimate = -11.78996035 Ry estimated scf accuracy < 0.00324771 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 1.4 negative rho (up, down): 8.738E-07 0.000E+00 total cpu time spent up to now is 28.6 secs total energy = -11.78961314 Ry Harris-Foulkes estimate = -11.78961936 Ry estimated scf accuracy < 0.00003979 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-07, avg # of iterations = 4.6 negative rho (up, down): 6.856E-07 0.000E+00 total cpu time spent up to now is 36.2 secs total energy = -11.78962047 Ry Harris-Foulkes estimate = -11.78961918 Ry estimated scf accuracy < 0.00000229 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 1.7 negative rho (up, down): 6.895E-07 0.000E+00 total cpu time spent up to now is 41.7 secs total energy = -11.78962071 Ry Harris-Foulkes estimate = -11.78962071 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 1.4 negative rho (up, down): 6.870E-07 0.000E+00 total cpu time spent up to now is 46.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4171 PWs) bands (ev): -13.3265 -13.3265 -4.9218 -4.9218 -4.2734 -4.2734 -4.2668 -4.2668 -0.1264 -0.1264 1.7029 1.7029 occupation numbers 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4117 ( 4221 PWs) bands (ev): -13.2862 -13.2862 -4.8723 -4.8723 -4.4272 -4.4272 -4.3783 -4.3783 0.2126 0.2126 1.9061 1.9061 occupation numbers 1.0000 1.0000 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8235 ( 4223 PWs) bands (ev): -13.1893 -13.1893 -4.7574 -4.7574 -4.7122 -4.7122 -4.6279 -4.6279 1.1339 1.1339 2.5397 2.5397 occupation numbers 1.0000 1.0000 0.0117 0.0117 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.2352 ( 4223 PWs) bands (ev): -13.0933 -13.0933 -4.9007 -4.9007 -4.8613 -4.8613 -4.6500 -4.6500 2.4651 2.4651 3.6565 3.6566 occupation numbers 1.0000 1.0000 0.9978 0.9978 0.9609 0.9609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.6470 ( 4222 PWs) bands (ev): -13.0540 -13.0540 -4.9572 -4.9572 -4.9515 -4.9515 -4.6084 -4.6084 3.1814 3.1815 4.4056 4.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881 0.2745 ( 4213 PWs) bands (ev): -13.2917 -13.2917 -4.8788 -4.8788 -4.5190 -4.5190 -4.2496 -4.2496 0.1903 0.1903 1.7708 1.7708 occupation numbers 1.0000 1.0000 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881 0.6862 ( 4224 PWs) bands (ev): -13.2184 -13.2184 -4.8386 -4.8386 -4.7896 -4.7896 -4.3485 -4.3485 0.9171 0.9171 2.2889 2.2890 occupation numbers 1.0000 1.0000 0.8222 0.8222 0.1123 0.1123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881 1.0980 ( 4214 PWs) bands (ev): -13.1291 -13.1291 -5.0138 -5.0138 -4.6880 -4.6880 -4.5995 -4.5995 2.1380 2.1380 3.1923 3.1923 occupation numbers 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 0.2881 1.5097 ( 4215 PWs) bands (ev): -13.0758 -13.0758 -4.9751 -4.9751 -4.8539 -4.8539 -4.6313 -4.6313 3.0682 3.0682 3.3819 3.3819 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9343 0.9343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-1.3725 ( 4210 PWs) bands (ev): -13.0871 -13.0871 -5.0096 -5.0096 -4.7760 -4.7760 -4.6430 -4.6430 2.9694 2.9694 3.3920 3.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0443 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.9607 ( 4218 PWs) bands (ev): -13.1572 -13.1572 -4.9792 -4.9792 -4.7191 -4.7191 -4.5091 -4.5091 1.6868 1.6868 2.8640 2.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.5490 ( 4224 PWs) bands (ev): -13.2473 -13.2473 -4.8245 -4.8245 -4.7393 -4.7393 -4.2905 -4.2905 0.6133 0.6133 2.0692 2.0692 occupation numbers 1.0000 1.0000 0.6218 0.6218 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.1372 ( 4206 PWs) bands (ev): -13.3039 -13.3039 -4.8940 -4.8940 -4.4173 -4.4173 -4.2748 -4.2748 0.0804 0.0804 1.6943 1.6943 occupation numbers 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5762 0.5490 ( 4232 PWs) bands (ev): -13.2198 -13.2198 -4.9634 -4.9634 -4.7897 -4.7897 -4.2081 -4.2081 1.0528 1.0528 2.2003 2.2004 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.1131 0.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5762 0.9607 ( 4226 PWs) bands (ev): -13.1670 -13.1670 -5.1234 -5.1234 -4.7274 -4.7274 -4.3115 -4.3115 2.0951 2.0951 2.7750 2.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5762 1.3725 ( 4214 PWs) bands (ev): -13.1291 -13.1291 -5.0137 -5.0137 -4.6883 -4.6883 -4.5995 -4.5995 2.2768 2.2768 2.8299 2.8299 occupation numbers 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 0.5762 1.7842 ( 4202 PWs) bands (ev): -13.1232 -13.1232 -4.9296 -4.9296 -4.7105 -4.7105 -4.6824 -4.6824 2.1872 2.1872 2.7566 2.7566 occupation numbers 1.0000 1.0000 0.9997 0.9997 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5762-1.0980 ( 4223 PWs) bands (ev): -13.1514 -13.1514 -5.1155 -5.1155 -4.7106 -4.7106 -4.3939 -4.3939 2.5312 2.5312 2.6157 2.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5762-0.6862 ( 4225 PWs) bands (ev): -13.2024 -13.2024 -5.0455 -5.0455 -4.7683 -4.7683 -4.2142 -4.2142 1.3444 1.3444 2.4206 2.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0258 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5762-0.2745 ( 4228 PWs) bands (ev): -13.2473 -13.2473 -4.8249 -4.8249 -4.7392 -4.7392 -4.2906 -4.2906 0.6553 0.6553 1.8919 1.8919 occupation numbers 1.0000 1.0000 0.6286 0.6286 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5762 0.1372 ( 4223 PWs) bands (ev): -13.2551 -13.2551 -4.8349 -4.8349 -4.6153 -4.6153 -4.3745 -4.3745 0.5542 0.5542 1.8126 1.8126 occupation numbers 1.0000 1.0000 0.7796 0.7796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8643-0.8235 ( 4224 PWs) bands (ev): -13.1827 -13.1827 -5.1662 -5.1662 -4.7436 -4.7436 -4.1870 -4.1870 2.2699 2.2699 2.4234 2.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8643-0.4117 ( 4227 PWs) bands (ev): -13.1860 -13.1860 -5.0214 -5.0214 -4.7507 -4.7507 -4.3252 -4.3252 1.5256 1.5256 2.3889 2.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8643 0.0000 ( 4216 PWs) bands (ev): -13.1893 -13.1893 -4.7581 -4.7581 -4.7114 -4.7114 -4.6285 -4.6285 1.2432 1.2432 2.1529 2.1530 occupation numbers 1.0000 1.0000 0.0123 0.0123 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2350 0.2745 ( 4213 PWs) bands (ev): -13.2917 -13.2917 -4.8788 -4.8788 -4.5190 -4.5190 -4.2496 -4.2496 0.1903 0.1903 1.7708 1.7708 occupation numbers 1.0000 1.0000 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2350 0.6862 ( 4224 PWs) bands (ev): -13.2184 -13.2184 -4.8386 -4.8386 -4.7896 -4.7896 -4.3485 -4.3485 0.9171 0.9171 2.2889 2.2889 occupation numbers 1.0000 1.0000 0.8222 0.8222 0.1123 0.1123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2350 1.0980 ( 4214 PWs) bands (ev): -13.1291 -13.1291 -5.0138 -5.0138 -4.6880 -4.6880 -4.5995 -4.5995 2.1380 2.1380 3.1923 3.1923 occupation numbers 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 = 0.1667-0.2350 1.5097 ( 4215 PWs) bands (ev): -13.0758 -13.0758 -4.9751 -4.9751 -4.8539 -4.8539 -4.6313 -4.6313 3.0682 3.0682 3.3819 3.3819 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9343 0.9343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2350-1.3725 ( 4210 PWs) bands (ev): -13.0871 -13.0871 -5.0096 -5.0096 -4.7760 -4.7760 -4.6430 -4.6430 2.9694 2.9694 3.3920 3.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0443 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2350-0.9607 ( 4218 PWs) bands (ev): -13.1572 -13.1572 -4.9792 -4.9792 -4.7191 -4.7191 -4.5091 -4.5091 1.6868 1.6868 2.8640 2.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2350-0.5490 ( 4224 PWs) bands (ev): -13.2473 -13.2473 -4.8245 -4.8245 -4.7393 -4.7393 -4.2905 -4.2905 0.6133 0.6133 2.0692 2.0692 occupation numbers 1.0000 1.0000 0.6218 0.6218 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2350-0.1372 ( 4206 PWs) bands (ev): -13.3039 -13.3039 -4.8940 -4.8940 -4.4173 -4.4173 -4.2748 -4.2748 0.0804 0.0804 1.6943 1.6943 occupation numbers 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0531 0.5490 ( 4223 PWs) bands (ev): -13.2577 -13.2577 -4.8384 -4.8384 -4.5227 -4.5227 -4.4533 -4.4533 0.5204 0.5204 1.7860 1.7860 occupation numbers 1.0000 1.0000 0.8206 0.8206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0531 0.9607 ( 4222 PWs) bands (ev): -13.1540 -13.1540 -4.7913 -4.7913 -4.7191 -4.7191 -4.7131 -4.7131 1.5909 1.5909 2.6616 2.6616 occupation numbers 1.0000 1.0000 0.1250 0.1250 0.0007 0.0007 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0531 1.3725 ( 4210 PWs) bands (ev): -13.0719 -13.0719 -4.9319 -4.9319 -4.9116 -4.9116 -4.6272 -4.6272 2.9172 2.9172 3.7342 3.7342 occupation numbers 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 = 0.1667 0.0531 1.7842 ( 4203 PWs) bands (ev): -13.0585 -13.0585 -4.9502 -4.9502 -4.9422 -4.9422 -4.6131 -4.6131 3.1352 3.1352 4.1278 4.1278 occupation numbers 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0531-1.0980 ( 4212 PWs) bands (ev): -13.1213 -13.1213 -4.8541 -4.8541 -4.7945 -4.7945 -4.6805 -4.6805 2.0392 2.0392 3.0307 3.0307 occupation numbers 1.0000 1.0000 0.9355 0.9355 0.1537 0.1537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0531-0.6862 ( 4226 PWs) bands (ev): -13.2247 -13.2247 -4.7990 -4.7990 -4.6208 -4.6208 -4.5386 -4.5386 0.8250 0.8250 2.0332 2.0332 occupation numbers 1.0000 1.0000 0.2012 0.2012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0531-0.2745 ( 4217 PWs) bands (ev): -13.3081 -13.3081 -4.8999 -4.8999 -4.3459 -4.3459 -4.3196 -4.3196 0.0908 0.0908 1.4408 1.4408 occupation numbers 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0531 0.1372 ( 4207 PWs) bands (ev): -13.3218 -13.3218 -4.9169 -4.9169 -4.2914 -4.2914 -4.2814 -4.2814 -0.0226 -0.0226 1.3506 1.3506 occupation numbers 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3412 0.8235 ( 4223 PWs) bands (ev): -13.1876 -13.1876 -4.9199 -4.9199 -4.7543 -4.7543 -4.4235 -4.4235 1.3693 1.3693 2.2596 2.2596 occupation numbers 1.0000 1.0000 0.9995 0.9995 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3412 1.2352 ( 4210 PWs) bands (ev): -13.1052 -13.1052 -5.0234 -5.0234 -4.6902 -4.6902 -4.6619 -4.6619 2.6768 2.6768 3.1956 3.1956 occupation numbers 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 0.3412 1.6470 ( 4207 PWs) bands (ev): -13.0719 -13.0719 -4.9313 -4.9313 -4.9122 -4.9122 -4.6272 -4.6272 2.9580 2.9580 3.5945 3.5945 occupation numbers 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 = 0.1667 0.3412-0.4117 ( 4225 PWs) bands (ev): -13.2724 -13.2724 -4.8561 -4.8561 -4.6297 -4.6297 -4.2558 -4.2558 0.4870 0.4870 1.4826 1.4827 occupation numbers 1.0000 1.0000 0.9436 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3412-0.0000 ( 4222 PWs) bands (ev): -13.3081 -13.3081 -4.9007 -4.9007 -4.3452 -4.3452 -4.3203 -4.3203 0.1692 0.1692 1.2041 1.2041 occupation numbers 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0993-0.5490 ( 4223 PWs) bands (ev): -13.1514 -13.1514 -5.1155 -5.1155 -4.7106 -4.7106 -4.3939 -4.3939 2.5312 2.5312 2.6157 2.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0993-0.1372 ( 4214 PWs) bands (ev): -13.1233 -13.1233 -4.9296 -4.9296 -4.7105 -4.7105 -4.6821 -4.6821 2.0715 2.0715 3.0484 3.0484 occupation numbers 1.0000 1.0000 0.9997 0.9997 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0993 0.2745 ( 4217 PWs) bands (ev): -13.1291 -13.1291 -5.0137 -5.0137 -4.6881 -4.6881 -4.5995 -4.5995 2.1676 2.1676 3.0838 3.0838 occupation numbers 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 = 0.1667-1.0993 0.6862 ( 4223 PWs) bands (ev): -13.1670 -13.1670 -5.1234 -5.1234 -4.7275 -4.7275 -4.3115 -4.3115 2.1858 2.1858 2.7149 2.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0993-2.1959 ( 4224 PWs) bands (ev): -13.2198 -13.2198 -4.9633 -4.9633 -4.7904 -4.7904 -4.2081 -4.2081 1.1934 1.1934 1.8638 1.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.1181 0.1181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0993-1.7842 ( 4227 PWs) bands (ev): -13.2551 -13.2551 -4.8361 -4.8361 -4.6152 -4.6152 -4.3745 -4.3745 0.7197 0.7197 1.4053 1.4053 occupation numbers 1.0000 1.0000 0.7937 0.7937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0993-1.3725 ( 4222 PWs) bands (ev): -13.2473 -13.2473 -4.8259 -4.8259 -4.7391 -4.7391 -4.2906 -4.2906 0.8159 0.8159 1.4984 1.4984 occupation numbers 1.0000 1.0000 0.6458 0.6458 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0993-0.9607 ( 4231 PWs) bands (ev): -13.2024 -13.2024 -5.0455 -5.0455 -4.7689 -4.7689 -4.2143 -4.2143 1.4703 1.4703 2.1295 2.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8112-0.2745 ( 4220 PWs) bands (ev): -13.1876 -13.1876 -4.9199 -4.9199 -4.7538 -4.7538 -4.4236 -4.4236 1.2768 1.2768 2.5550 2.5550 occupation numbers 1.0000 1.0000 0.9995 0.9995 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8112 0.1372 ( 4221 PWs) bands (ev): -13.1888 -13.1888 -4.8041 -4.8041 -4.7562 -4.7562 -4.5372 -4.5372 1.1790 1.1791 2.4952 2.4952 occupation numbers 1.0000 1.0000 0.2686 0.2686 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8112 0.5490 ( 4221 PWs) bands (ev): -13.1843 -13.1843 -5.0999 -5.0999 -4.7469 -4.7469 -4.2500 -4.2500 1.6633 1.6633 2.7342 2.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8112 0.9607 ( 4236 PWs) bands (ev): -13.1831 -13.1831 -5.1493 -5.1493 -4.7447 -4.7447 -4.2030 -4.2030 2.1111 2.1111 2.5999 2.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8112-1.9214 ( 4222 PWs) bands (ev): -13.1876 -13.1876 -4.9198 -4.9198 -4.7547 -4.7547 -4.4236 -4.4236 1.5211 1.5211 1.9712 1.9712 occupation numbers 1.0000 1.0000 0.9994 0.9994 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8112-1.5097 ( 4211 PWs) bands (ev): -13.1888 -13.1888 -4.8040 -4.8040 -4.7573 -4.7573 -4.5371 -4.5371 1.4345 1.4345 1.8763 1.8763 occupation numbers 1.0000 1.0000 0.2664 0.2664 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8112-1.0980 ( 4231 PWs) bands (ev): -13.1843 -13.1843 -5.0999 -5.0999 -4.7475 -4.7475 -4.2500 -4.2500 1.8626 1.8626 2.3418 2.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8112-0.6862 ( 4228 PWs) bands (ev): -13.1831 -13.1831 -5.1494 -5.1494 -4.7444 -4.7444 -4.2030 -4.2030 1.9485 1.9485 2.6727 2.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5231 0.0000 ( 4231 PWs) bands (ev): -13.2577 -13.2577 -4.8379 -4.8379 -4.5221 -4.5221 -4.4540 -4.4540 0.4623 0.4623 2.0669 2.0670 occupation numbers 1.0000 1.0000 0.8143 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5231 0.4117 ( 4219 PWs) bands (ev): -13.2352 -13.2352 -4.8589 -4.8589 -4.8086 -4.8086 -4.2337 -4.2337 0.7684 0.7684 2.2561 2.2561 occupation numbers 1.0000 1.0000 0.9536 0.9536 0.3375 0.3375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5231 0.8235 ( 4218 PWs) bands (ev): -13.1843 -13.1843 -5.0999 -5.0999 -4.7468 -4.7468 -4.2500 -4.2500 1.6530 1.6530 2.7607 2.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5231 1.2352 ( 4212 PWs) bands (ev): -13.1386 -13.1386 -5.0776 -5.0776 -4.6976 -4.6976 -4.4918 -4.4918 2.5019 2.5019 2.7918 2.7918 occupation numbers 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 = 0.1667-0.5231-1.6470 ( 4196 PWs) bands (ev): -13.1213 -13.1213 -4.8534 -4.8534 -4.7952 -4.7952 -4.6809 -4.6809 2.2677 2.2678 2.5522 2.5522 occupation numbers 1.0000 1.0000 0.9320 0.9320 0.1601 0.1601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4700 0.5490 ( 4232 PWs) bands (ev): -13.2198 -13.2198 -4.9634 -4.9634 -4.7897 -4.7897 -4.2081 -4.2081 1.0528 1.0528 2.2003 2.2004 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.1131 0.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4700 0.9607 ( 4226 PWs) bands (ev): -13.1670 -13.1670 -5.1234 -5.1234 -4.7274 -4.7274 -4.3115 -4.3115 2.0951 2.0951 2.7750 2.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4700 1.3725 ( 4214 PWs) bands (ev): -13.1291 -13.1291 -5.0137 -5.0137 -4.6883 -4.6883 -4.5995 -4.5995 2.2768 2.2768 2.8299 2.8299 occupation numbers 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 = 0.3333-0.4700 1.7842 ( 4202 PWs) bands (ev): -13.1232 -13.1232 -4.9296 -4.9296 -4.7105 -4.7105 -4.6824 -4.6824 2.1872 2.1872 2.7566 2.7566 occupation numbers 1.0000 1.0000 0.9997 0.9997 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4700-1.0980 ( 4223 PWs) bands (ev): -13.1514 -13.1514 -5.1155 -5.1155 -4.7106 -4.7106 -4.3939 -4.3939 2.5312 2.5312 2.6157 2.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4700-0.6862 ( 4225 PWs) bands (ev): -13.2024 -13.2024 -5.0455 -5.0455 -4.7683 -4.7683 -4.2142 -4.2142 1.3444 1.3444 2.4206 2.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0258 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4700-0.2745 ( 4228 PWs) bands (ev): -13.2473 -13.2473 -4.8249 -4.8249 -4.7392 -4.7392 -4.2906 -4.2906 0.6553 0.6553 1.8919 1.8919 occupation numbers 1.0000 1.0000 0.6286 0.6286 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4700 0.1372 ( 4223 PWs) bands (ev): -13.2551 -13.2551 -4.8349 -4.8349 -4.6153 -4.6153 -4.3745 -4.3745 0.5542 0.5543 1.8126 1.8126 occupation numbers 1.0000 1.0000 0.7796 0.7796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1819 0.8235 ( 4223 PWs) bands (ev): -13.1876 -13.1876 -4.9199 -4.9199 -4.7543 -4.7543 -4.4235 -4.4235 1.3693 1.3693 2.2596 2.2596 occupation numbers 1.0000 1.0000 0.9995 0.9995 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1819 1.2352 ( 4210 PWs) bands (ev): -13.1052 -13.1052 -5.0234 -5.0234 -4.6902 -4.6902 -4.6619 -4.6619 2.6768 2.6768 3.1956 3.1956 occupation numbers 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 = 0.3333-0.1819 1.6470 ( 4207 PWs) bands (ev): -13.0719 -13.0719 -4.9313 -4.9313 -4.9122 -4.9122 -4.6272 -4.6272 2.9580 2.9580 3.5945 3.5945 occupation numbers 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 = 0.3333-0.1819-0.4117 ( 4225 PWs) bands (ev): -13.2724 -13.2724 -4.8561 -4.8561 -4.6297 -4.6297 -4.2558 -4.2558 0.4870 0.4870 1.4826 1.4826 occupation numbers 1.0000 1.0000 0.9436 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1819-0.0000 ( 4222 PWs) bands (ev): -13.3081 -13.3081 -4.9007 -4.9007 -4.3452 -4.3452 -4.3203 -4.3203 0.1692 0.1692 1.2041 1.2041 occupation numbers 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1062 1.0980 ( 4200 PWs) bands (ev): -13.1213 -13.1213 -4.8540 -4.8540 -4.7945 -4.7945 -4.6808 -4.6808 2.1570 2.1570 2.7298 2.7298 occupation numbers 1.0000 1.0000 0.9351 0.9351 0.1537 0.1537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1062 1.5097 ( 4215 PWs) bands (ev): -13.0585 -13.0585 -4.9502 -4.9502 -4.9422 -4.9422 -4.6132 -4.6132 3.1587 3.1587 3.9841 3.9841 occupation numbers 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1062 1.9214 ( 4210 PWs) bands (ev): -13.0719 -13.0719 -4.9319 -4.9319 -4.9116 -4.9116 -4.6273 -4.6273 3.0111 3.0111 3.4703 3.4703 occupation numbers 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 0.1062 2.3332 ( 4206 PWs) bands (ev): -13.1540 -13.1540 -4.7912 -4.7912 -4.7194 -4.7194 -4.7132 -4.7132 1.7160 1.7160 2.3488 2.3488 occupation numbers 1.0000 1.0000 0.1241 0.1241 0.0007 0.0007 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1062-0.5490 ( 4219 PWs) bands (ev): -13.2577 -13.2577 -4.8396 -4.8396 -4.5225 -4.5225 -4.4533 -4.4533 0.6874 0.6874 1.3742 1.3742 occupation numbers 1.0000 1.0000 0.8327 0.8327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1062-0.1372 ( 4240 PWs) bands (ev): -13.3218 -13.3218 -4.9187 -4.9187 -4.2914 -4.2914 -4.2815 -4.2815 0.1674 0.1674 0.8768 0.8768 occupation numbers 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1062 0.2745 ( 4227 PWs) bands (ev): -13.3081 -13.3081 -4.9015 -4.9015 -4.3458 -4.3458 -4.3196 -4.3196 0.2767 0.2767 0.9790 0.9790 occupation numbers 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1062 0.6862 ( 4219 PWs) bands (ev): -13.2246 -13.2246 -4.7999 -4.7999 -4.6206 -4.6206 -4.5386 -4.5386 0.9780 0.9780 1.6563 1.6563 occupation numbers 1.0000 1.0000 0.2116 0.2116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3342-0.2745 ( 4210 PWs) bands (ev): -13.0871 -13.0871 -5.0096 -5.0096 -4.7760 -4.7760 -4.6430 -4.6430 2.9695 2.9695 3.3920 3.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0443 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3342 0.1372 ( 4219 PWs) bands (ev): -13.0758 -13.0758 -4.9752 -4.9752 -4.8539 -4.8539 -4.6312 -4.6312 2.9168 2.9168 3.7973 3.7974 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9344 0.9344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3342 0.5490 ( 4212 PWs) bands (ev): -13.1291 -13.1291 -5.0137 -5.0137 -4.6883 -4.6883 -4.5995 -4.5995 2.3408 2.3408 2.7248 2.7248 occupation numbers 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 = 0.3333-1.3342 0.9607 ( 4226 PWs) bands (ev): -13.2184 -13.2184 -4.8385 -4.8385 -4.7910 -4.7910 -4.3485 -4.3485 1.1936 1.1936 1.6270 1.6270 occupation numbers 1.0000 1.0000 0.8208 0.8208 0.1229 0.1229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3342-1.9214 ( 4222 PWs) bands (ev): -13.2917 -13.2917 -4.8814 -4.8814 -4.5188 -4.5188 -4.2497 -4.2497 0.5434 0.5434 0.9152 0.9152 occupation numbers 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3342-1.5097 ( 4223 PWs) bands (ev): -13.3039 -13.3039 -4.8968 -4.8968 -4.4172 -4.4172 -4.2748 -4.2748 0.4441 0.4441 0.8091 0.8091 occupation numbers 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3342-1.0980 ( 4228 PWs) bands (ev): -13.2473 -13.2473 -4.8263 -4.8263 -4.7391 -4.7391 -4.2905 -4.2905 0.9211 0.9211 1.3300 1.3300 occupation numbers 1.0000 1.0000 0.6525 0.6525 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3342-0.6862 ( 4219 PWs) bands (ev): -13.1572 -13.1572 -4.9791 -4.9791 -4.7197 -4.7197 -4.5091 -4.5091 1.9040 1.9040 2.3475 2.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0461 0.0000 ( 4219 PWs) bands (ev): -13.1213 -13.1213 -4.8536 -4.8536 -4.7952 -4.7952 -4.6804 -4.6804 1.9970 1.9970 3.2288 3.2288 occupation numbers 1.0000 1.0000 0.9328 0.9328 0.1600 0.1600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0461 0.4117 ( 4220 PWs) bands (ev): -13.1386 -13.1386 -5.0777 -5.0777 -4.6973 -4.6973 -4.4919 -4.4919 2.2892 2.2892 3.0646 3.0647 occupation numbers 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 = 0.3333-1.0461 0.8235 ( 4232 PWs) bands (ev): -13.1843 -13.1843 -5.0999 -5.0999 -4.7475 -4.7475 -4.2500 -4.2500 1.8911 1.8911 2.2996 2.2996 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0461 1.2352 ( 4228 PWs) bands (ev): -13.2352 -13.2352 -4.8587 -4.8587 -4.8103 -4.8103 -4.2337 -4.2337 1.1280 1.1280 1.4182 1.4182 occupation numbers 1.0000 1.0000 0.9531 0.9531 0.3671 0.3671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0461-1.6470 ( 4222 PWs) bands (ev): -13.2577 -13.2577 -4.8402 -4.8402 -4.5218 -4.5218 -4.4540 -4.4540 0.8747 0.8747 1.0994 1.0994 occupation numbers 1.0000 1.0000 0.8385 0.8385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7581 0.2745 ( 4220 PWs) bands (ev): -13.1876 -13.1876 -4.9199 -4.9199 -4.7538 -4.7538 -4.4236 -4.4236 1.2768 1.2768 2.5550 2.5550 occupation numbers 1.0000 1.0000 0.9995 0.9995 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7581 0.6862 ( 4228 PWs) bands (ev): -13.1831 -13.1831 -5.1494 -5.1494 -4.7444 -4.7444 -4.2030 -4.2030 1.9485 1.9485 2.6727 2.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7581 1.0980 ( 4231 PWs) bands (ev): -13.1843 -13.1843 -5.0999 -5.0999 -4.7475 -4.7475 -4.2500 -4.2500 1.8626 1.8626 2.3418 2.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7581 1.5097 ( 4211 PWs) bands (ev): -13.1888 -13.1888 -4.8040 -4.8040 -4.7573 -4.7573 -4.5371 -4.5371 1.4345 1.4345 1.8763 1.8763 occupation numbers 1.0000 1.0000 0.2664 0.2664 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7581-1.3725 ( 4222 PWs) bands (ev): -13.1876 -13.1876 -4.9198 -4.9198 -4.7547 -4.7547 -4.4236 -4.4236 1.5211 1.5211 1.9712 1.9712 occupation numbers 1.0000 1.0000 0.9994 0.9994 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7581-0.9607 ( 4236 PWs) bands (ev): -13.1831 -13.1831 -5.1493 -5.1493 -4.7447 -4.7447 -4.2030 -4.2030 2.1111 2.1111 2.5999 2.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7581-0.5490 ( 4221 PWs) bands (ev): -13.1843 -13.1843 -5.0999 -5.0999 -4.7469 -4.7469 -4.2500 -4.2500 1.6633 1.6633 2.7342 2.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7581-0.1372 ( 4221 PWs) bands (ev): -13.1888 -13.1888 -4.8041 -4.8041 -4.7562 -4.7562 -4.5372 -4.5372 1.1790 1.1790 2.4952 2.4952 occupation numbers 1.0000 1.0000 0.2686 0.2686 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7050-0.8235 ( 4224 PWs) bands (ev): -13.1827 -13.1827 -5.1662 -5.1662 -4.7436 -4.7436 -4.1870 -4.1870 2.2699 2.2699 2.4234 2.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7050-0.4117 ( 4227 PWs) bands (ev): -13.1860 -13.1860 -5.0214 -5.0214 -4.7507 -4.7507 -4.3252 -4.3252 1.5256 1.5256 2.3889 2.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7050 0.0000 ( 4216 PWs) bands (ev): -13.1893 -13.1893 -4.7581 -4.7581 -4.7114 -4.7114 -4.6285 -4.6285 1.2432 1.2432 2.1529 2.1530 occupation numbers 1.0000 1.0000 0.0123 0.0123 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9930-0.5490 ( 4223 PWs) bands (ev): -13.1514 -13.1514 -5.1155 -5.1155 -4.7106 -4.7106 -4.3939 -4.3939 2.5312 2.5312 2.6157 2.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9930-0.1372 ( 4214 PWs) bands (ev): -13.1233 -13.1233 -4.9296 -4.9296 -4.7105 -4.7105 -4.6821 -4.6821 2.0715 2.0715 3.0484 3.0485 occupation numbers 1.0000 1.0000 0.9997 0.9997 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9930 0.2745 ( 4217 PWs) bands (ev): -13.1291 -13.1291 -5.0137 -5.0137 -4.6881 -4.6881 -4.5995 -4.5995 2.1676 2.1676 3.0838 3.0838 occupation numbers 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 0.9930 0.6862 ( 4223 PWs) bands (ev): -13.1670 -13.1670 -5.1234 -5.1234 -4.7275 -4.7275 -4.3115 -4.3115 2.1858 2.1858 2.7150 2.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9930-2.1959 ( 4224 PWs) bands (ev): -13.2198 -13.2198 -4.9633 -4.9633 -4.7904 -4.7904 -4.2081 -4.2081 1.1934 1.1934 1.8638 1.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.1181 0.1181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9930-1.7842 ( 4227 PWs) bands (ev): -13.2551 -13.2551 -4.8361 -4.8361 -4.6152 -4.6152 -4.3745 -4.3745 0.7197 0.7197 1.4053 1.4053 occupation numbers 1.0000 1.0000 0.7937 0.7937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9930-1.3725 ( 4222 PWs) bands (ev): -13.2473 -13.2473 -4.8259 -4.8259 -4.7391 -4.7391 -4.2906 -4.2906 0.8159 0.8159 1.4984 1.4984 occupation numbers 1.0000 1.0000 0.6458 0.6458 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9930-0.9607 ( 4231 PWs) bands (ev): -13.2024 -13.2024 -5.0455 -5.0455 -4.7689 -4.7689 -4.2143 -4.2143 1.4703 1.4703 2.1295 2.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2811-0.2745 ( 4210 PWs) bands (ev): -13.0871 -13.0871 -5.0096 -5.0096 -4.7760 -4.7760 -4.6430 -4.6430 2.9695 2.9695 3.3920 3.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0443 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2811 0.1372 ( 4219 PWs) bands (ev): -13.0758 -13.0758 -4.9752 -4.9752 -4.8539 -4.8539 -4.6312 -4.6312 2.9168 2.9168 3.7973 3.7974 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9344 0.9344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2811 0.5490 ( 4212 PWs) bands (ev): -13.1291 -13.1291 -5.0137 -5.0137 -4.6883 -4.6883 -4.5995 -4.5995 2.3408 2.3408 2.7248 2.7248 occupation numbers 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 1.2811 0.9607 ( 4226 PWs) bands (ev): -13.2184 -13.2184 -4.8385 -4.8385 -4.7910 -4.7910 -4.3485 -4.3485 1.1936 1.1936 1.6270 1.6270 occupation numbers 1.0000 1.0000 0.8208 0.8208 0.1229 0.1229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2811-1.9214 ( 4222 PWs) bands (ev): -13.2917 -13.2917 -4.8814 -4.8814 -4.5188 -4.5188 -4.2497 -4.2497 0.5434 0.5434 0.9152 0.9152 occupation 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1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1593-1.2352 ( 4206 PWs) bands (ev): -13.0933 -13.0933 -4.9006 -4.9006 -4.8613 -4.8613 -4.6503 -4.6503 2.7673 2.7673 2.8886 2.8886 occupation numbers 1.0000 1.0000 0.9977 0.9977 0.9609 0.9609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1593-0.8235 ( 4212 PWs) bands (ev): -13.1893 -13.1893 -4.7587 -4.7587 -4.7119 -4.7119 -4.6279 -4.6279 1.4512 1.4512 1.7797 1.7797 occupation numbers 1.0000 1.0000 0.0129 0.0129 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1593-0.4117 ( 4218 PWs) bands (ev): -13.2862 -13.2862 -4.8751 -4.8751 -4.4270 -4.4270 -4.3783 -4.3783 0.6744 0.6744 0.8317 0.8317 occupation numbers 1.0000 1.0000 0.9854 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1593-3.2939 ( 4266 PWs) bands (ev): -13.3265 -13.3265 -4.9256 -4.9256 -4.2736 -4.2736 -4.2670 -4.2670 0.4181 0.4181 0.4562 0.4562 occupation numbers 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.8177 ev ! total energy = -11.78962072 Ry Harris-Foulkes estimate = -11.78962072 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -10.10998445 Ry hartree contribution = 5.57095297 Ry xc contribution = -3.90603412 Ry ewald contribution = -3.34413856 Ry smearing contrib. (-TS) = -0.00041656 Ry convergence has been achieved in 6 iterations Writing output data file C.save init_run : 2.03s CPU 2.47s WALL ( 1 calls) electrons : 42.38s CPU 44.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 2.02s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 34.45s CPU 36.02s WALL ( 7 calls) sum_band : 7.56s CPU 7.60s WALL ( 7 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 7 calls) v_h : 0.00s CPU 0.01s WALL ( 7 calls) v_xc : 0.15s CPU 0.15s WALL ( 7 calls) newd : 0.04s CPU 0.06s WALL ( 7 calls) mix_rho : 0.06s CPU 0.06s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 1980 calls) cegterg : 34.11s CPU 34.56s WALL ( 924 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.07s WALL ( 924 calls) addusdens : 0.05s CPU 0.05s WALL ( 7 calls) Called by *egterg: h_psi : 30.54s CPU 30.99s WALL ( 3720 calls) s_psi : 0.04s CPU 0.06s WALL ( 3720 calls) g_psi : 0.04s CPU 0.03s WALL ( 2664 calls) cdiaghg : 4.22s CPU 4.19s WALL ( 3456 calls) cegterg:over : 0.23s CPU 0.27s WALL ( 2664 calls) cegterg:upda : 0.26s CPU 0.31s WALL ( 2664 calls) cegterg:last : 0.13s CPU 0.10s WALL ( 928 calls) cdiaghg:chol : 0.26s CPU 0.32s WALL ( 3456 calls) cdiaghg:inve : 0.10s CPU 0.08s WALL ( 3456 calls) cdiaghg:para : 0.38s CPU 0.36s WALL ( 6912 calls) Called by h_psi: h_psi:vloc : 30.30s CPU 30.73s WALL ( 3720 calls) h_psi:vnl : 0.22s CPU 0.24s WALL ( 3720 calls) add_vuspsi : 0.10s CPU 0.08s WALL ( 3720 calls) General routines calbec : 0.17s CPU 0.21s WALL ( 4644 calls) fft : 0.30s CPU 0.28s WALL ( 211 calls) ffts : 0.02s CPU 0.02s WALL ( 56 calls) fftw : 33.06s CPU 33.32s WALL ( 136612 calls) interpolate : 0.11s CPU 0.11s WALL ( 56 calls) Parallel routines fft_scatter : 9.81s CPU 9.79s WALL ( 136879 calls) PWSCF : 46.48s CPU 51.31s WALL This run was terminated on: 17: 8:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=