Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:31:58 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 1434 1434 216 Max 37 37 11 1440 1440 223 Sum 1303 1303 367 51809 51809 7861 bravais-lattice index = 14 lattice parameter (alat) = 7.7244 a.u. unit-cell volume = 537.5529 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.724444 celldm(2)= 1.000000 celldm(3)= 1.346756 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.346756 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.742525 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Ni 10.00 58.69340 Ni( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6733780 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6733780 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6733780 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6733780 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6733780 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6733780 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6733780 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6733780 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6733780 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6733780 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6733780 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6733780 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1485050), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2970100), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1485050), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2970100), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1485050), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2970100), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1485050), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2970100), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1485050), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2970100), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1485050), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2970100), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1485050), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2970100), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1485050), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2970100), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1485050), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2970100), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1485050), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2970100), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 51809 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 382, 70) NL pseudopotentials 0.48 Mb ( 191, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1440) G-vector shells 0.01 Mb ( 668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 382, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 57.99705, renormalised to 58.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 9.1 secs total energy = -631.20727406 Ry Harris-Foulkes estimate = -634.86228446 Ry estimated scf accuracy < 4.22448571 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.4 secs total energy = -627.96129784 Ry Harris-Foulkes estimate = -654.28877706 Ry estimated scf accuracy < 143.92058696 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-03, avg # of iterations = 4.0 total cpu time spent up to now is 25.3 secs total energy = -634.15128995 Ry Harris-Foulkes estimate = -634.71123717 Ry estimated scf accuracy < 2.73031901 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-03, avg # of iterations = 1.7 total cpu time spent up to now is 29.5 secs total energy = -634.36655892 Ry Harris-Foulkes estimate = -634.38685702 Ry estimated scf accuracy < 0.05925549 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.7 total cpu time spent up to now is 35.9 secs total energy = -634.38627617 Ry Harris-Foulkes estimate = -634.39083235 Ry estimated scf accuracy < 0.02102199 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 2.1 total cpu time spent up to now is 40.2 secs total energy = -634.38768400 Ry Harris-Foulkes estimate = -634.38947700 Ry estimated scf accuracy < 0.00946856 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 1.8 total cpu time spent up to now is 44.4 secs total energy = -634.38854065 Ry Harris-Foulkes estimate = -634.38924050 Ry estimated scf accuracy < 0.00524102 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-06, avg # of iterations = 1.1 total cpu time spent up to now is 48.4 secs total energy = -634.38892040 Ry Harris-Foulkes estimate = -634.38897265 Ry estimated scf accuracy < 0.00036116 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-07, avg # of iterations = 3.5 total cpu time spent up to now is 53.2 secs total energy = -634.38897042 Ry Harris-Foulkes estimate = -634.38897645 Ry estimated scf accuracy < 0.00003878 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 3.1 total cpu time spent up to now is 58.1 secs total energy = -634.38897674 Ry Harris-Foulkes estimate = -634.38897855 Ry estimated scf accuracy < 0.00000952 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.2 total cpu time spent up to now is 62.5 secs total energy = -634.38897766 Ry Harris-Foulkes estimate = -634.38897874 Ry estimated scf accuracy < 0.00001029 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 66.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6497 PWs) bands (ev): -65.4928 -65.4928 -65.4710 -65.4710 -35.2893 -35.2893 -35.2395 -35.2395 -34.1500 -34.1500 -34.0651 -34.0651 -33.9958 -33.9958 -33.9795 -33.9795 1.2565 1.2565 4.3706 4.3706 7.4988 7.4988 8.8499 8.8499 8.8515 8.8515 9.8126 9.8126 9.8774 9.8774 10.2387 10.2387 10.3405 10.3405 10.3407 10.3407 11.0178 11.0178 11.0240 11.0240 11.3510 11.3510 11.4613 11.4613 12.0087 12.0087 12.0491 12.0491 12.5929 12.5929 12.6707 12.6707 12.9583 12.9583 12.9638 12.9638 13.5727 13.5727 13.5787 13.5787 14.6063 14.6063 15.1392 15.1392 15.8944 15.8945 16.0858 16.0858 16.1343 16.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9837 0.9837 0.9758 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1485 ( 6414 PWs) bands (ev): -65.4819 -65.4819 -65.4698 -65.4698 -35.2840 -35.2840 -35.2436 -35.2436 -34.1424 -34.1424 -34.0735 -34.0735 -33.9940 -33.9940 -33.9810 -33.9810 1.4439 1.4439 3.8151 3.8151 8.0652 8.0652 8.9147 8.9147 8.9150 8.9150 9.6434 9.6434 9.6805 9.6805 10.2248 10.2248 10.4499 10.4499 10.4571 10.4571 10.8899 10.8899 10.9065 10.9065 11.6377 11.6377 11.7143 11.7143 12.0200 12.0200 12.2867 12.2867 12.6308 12.6308 12.7008 12.7008 12.9113 12.9113 12.9240 12.9240 13.3741 13.3741 13.3960 13.3960 14.1976 14.1976 15.2513 15.2513 15.5771 15.5771 16.2182 16.2182 16.2780 16.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2970 ( 6420 PWs) bands (ev): -65.4798 -65.4798 -65.4730 -65.4730 -35.2708 -35.2708 -35.2554 -35.2554 -34.1220 -34.1220 -34.0957 -34.0957 -33.9900 -33.9900 -33.9850 -33.9850 1.9894 1.9894 2.8356 2.8356 9.0462 9.0462 9.0881 9.0881 9.1003 9.1003 9.3499 9.3499 9.3659 9.3659 9.8600 9.8600 10.6112 10.6112 10.6210 10.6210 10.7403 10.7403 10.7570 10.7570 12.1577 12.1577 12.2042 12.2042 12.2150 12.2150 12.5449 12.5449 12.6829 12.6829 12.7076 12.7076 12.7286 12.7286 12.7707 12.7707 12.9373 12.9373 12.9597 12.9597 13.9109 13.9109 14.4011 14.4011 16.5120 16.5120 16.5486 16.5486 16.6649 16.6649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.9820 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6487 PWs) bands (ev): -65.4890 -65.4890 -65.4736 -65.4736 -35.2894 -35.2894 -35.2395 -35.2395 -34.1502 -34.1502 -34.0650 -34.0650 -33.9960 -33.9960 -33.9798 -33.9798 1.4316 1.4316 4.4044 4.4044 7.6467 7.6467 8.7774 8.7774 8.9471 8.9471 9.4716 9.4716 9.9049 9.9049 10.2649 10.2649 10.3642 10.3642 10.5173 10.5173 10.7402 10.7402 11.0073 11.0073 11.3463 11.3463 11.4643 11.4643 11.9554 11.9554 12.0751 12.0751 12.4206 12.4206 12.5200 12.5200 12.8622 12.8622 12.9729 12.9729 13.4949 13.4949 13.5686 13.5686 14.5015 14.5015 14.7270 14.7270 15.1450 15.1450 15.3295 15.3295 16.0920 16.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9539 0.9539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1485 ( 6475 PWs) bands (ev): -65.4865 -65.4865 -65.4741 -65.4741 -35.2842 -35.2842 -35.2438 -35.2438 -34.1425 -34.1425 -34.0737 -34.0737 -33.9944 -33.9944 -33.9813 -33.9813 1.6156 1.6156 3.9024 3.9024 8.0083 8.0083 8.9646 8.9646 9.0069 9.0069 9.3701 9.3701 9.7258 9.7258 10.1355 10.1355 10.4855 10.4855 10.6226 10.6226 10.7727 10.7727 10.8926 10.8926 11.4944 11.4944 11.6388 11.6388 11.9848 11.9848 12.3147 12.3148 12.4221 12.4221 12.5000 12.5000 12.8370 12.8370 12.9240 12.9240 13.2700 13.2700 13.3798 13.3798 14.2171 14.2171 14.9372 14.9372 15.0520 15.0520 15.3543 15.3543 15.9349 15.9349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2970 ( 6458 PWs) bands (ev): -65.4818 -65.4818 -65.4765 -65.4765 -35.2709 -35.2709 -35.2556 -35.2556 -34.1221 -34.1221 -34.0958 -34.0958 -33.9903 -33.9903 -33.9853 -33.9853 2.1509 2.1509 2.9735 2.9735 8.5736 8.5736 9.0484 9.0484 9.1739 9.1739 9.4153 9.4153 9.4313 9.4313 9.8571 9.8571 10.6428 10.6428 10.7145 10.7145 10.7597 10.7597 10.7766 10.7766 11.8466 11.8466 12.0655 12.0655 12.1759 12.1759 12.3118 12.3118 12.3987 12.3987 12.5484 12.5484 12.8345 12.8345 12.8569 12.8569 12.9416 12.9416 13.0092 13.0092 14.0580 14.0580 14.4911 14.4911 15.4279 15.4279 15.8015 15.8015 16.0050 16.0050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.5899 0.5899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6489 PWs) bands (ev): -65.4896 -65.4896 -65.4731 -65.4731 -35.2895 -35.2895 -35.2398 -35.2398 -34.1502 -34.1502 -34.0652 -34.0652 -33.9966 -33.9966 -33.9803 -33.9803 1.9359 1.9359 4.4452 4.4452 8.0680 8.0680 8.2687 8.2687 8.9946 8.9946 9.2258 9.2258 10.0739 10.0739 10.1283 10.1283 10.4530 10.4530 10.4898 10.4898 10.8272 10.8272 10.9409 10.9409 11.2989 11.2989 11.5310 11.5310 11.6505 11.6505 12.0023 12.0023 12.0092 12.0092 12.2635 12.2635 12.5834 12.5834 12.9666 12.9666 13.2994 13.2994 13.5464 13.5464 13.6227 13.6227 13.9580 13.9580 14.2520 14.2520 14.7500 14.7500 16.1155 16.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9706 0.9706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1485 ( 6492 PWs) bands (ev): -65.4876 -65.4876 -65.4755 -65.4755 -35.2844 -35.2844 -35.2441 -35.2441 -34.1427 -34.1427 -34.0738 -34.0738 -33.9951 -33.9951 -33.9819 -33.9819 2.1099 2.1099 4.1022 4.1022 7.7604 7.7604 8.6195 8.6195 9.2095 9.2095 9.2737 9.2737 9.9031 9.9031 9.9547 9.9547 10.5349 10.5349 10.6085 10.6085 10.8662 10.8662 10.9127 10.9127 11.4105 11.4105 11.5143 11.5143 11.7086 11.7086 11.9891 11.9891 12.1028 12.1028 12.2886 12.2886 12.6966 12.6966 12.9172 12.9172 13.0986 13.0986 13.2991 13.2991 13.8120 13.8120 14.1209 14.1209 14.3068 14.3068 14.5896 14.5896 16.2469 16.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2970 ( 6485 PWs) bands (ev): -65.4841 -65.4841 -65.4779 -65.4779 -35.2712 -35.2712 -35.2558 -35.2558 -34.1223 -34.1223 -34.0960 -34.0960 -33.9910 -33.9910 -33.9859 -33.9859 2.6093 2.6093 3.3481 3.3481 7.9044 7.9044 8.3389 8.3389 9.4148 9.4148 9.6210 9.6210 9.6410 9.6410 9.7994 9.7994 10.7192 10.7192 10.7590 10.7590 10.8010 10.8010 10.9029 10.9029 11.4659 11.4659 11.6791 11.6791 11.7764 11.7764 11.9532 11.9532 12.1246 12.1246 12.4528 12.4528 12.8170 12.8170 12.8736 12.8736 12.9233 12.9233 13.0057 13.0057 13.9520 13.9520 14.0792 14.0792 14.8237 14.8237 14.9245 14.9245 15.6643 15.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.6502 0.6502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6489 PWs) bands (ev): -65.4895 -65.4895 -65.4732 -65.4732 -35.2897 -35.2897 -35.2401 -35.2401 -34.1503 -34.1503 -34.0653 -34.0653 -33.9972 -33.9972 -33.9808 -33.9808 2.6871 2.6871 4.3000 4.3000 7.3514 7.3514 8.6742 8.6742 9.0249 9.0249 9.6473 9.6473 9.8400 9.8400 10.2510 10.2510 10.3089 10.3089 10.6380 10.6380 10.7465 10.7465 11.1316 11.1316 11.1542 11.1542 11.2145 11.2145 11.5792 11.5792 11.6979 11.6979 11.8422 11.8422 12.0454 12.0454 12.3031 12.3031 12.9305 12.9305 13.0652 13.0652 13.0984 13.0984 13.1527 13.1527 13.5332 13.5332 13.8100 13.8100 14.3339 14.3339 15.8819 15.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0229 0.0229 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1485 ( 6486 PWs) bands (ev): -65.4875 -65.4875 -65.4746 -65.4746 -35.2845 -35.2845 -35.2444 -35.2444 -34.1428 -34.1428 -34.0740 -34.0740 -33.9956 -33.9956 -33.9823 -33.9823 2.8381 2.8381 4.1862 4.1862 7.1632 7.1632 8.1979 8.1979 9.4524 9.4524 9.6734 9.6734 9.7371 9.7371 10.1350 10.1350 10.3814 10.3814 10.7528 10.7528 10.7774 10.7774 11.0539 11.0539 11.2538 11.2538 11.3148 11.3148 11.5168 11.5168 11.5681 11.5681 11.8657 11.8657 12.2576 12.2576 12.5394 12.5394 12.8675 12.8675 12.9679 12.9679 13.0189 13.0189 13.2485 13.2485 13.6401 13.6401 13.8176 13.8176 14.5553 14.5553 16.2989 16.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9675 0.9675 0.4124 0.4124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2970 ( 6496 PWs) bands (ev): -65.4842 -65.4842 -65.4792 -65.4792 -35.2714 -35.2714 -35.2561 -35.2561 -34.1225 -34.1225 -34.0962 -34.0962 -33.9915 -33.9915 -33.9864 -33.9864 3.2536 3.2536 3.7920 3.7920 7.1367 7.1367 7.5811 7.5811 9.5835 9.5835 9.7585 9.7585 9.8153 9.8153 9.9166 9.9166 10.5728 10.5728 10.8064 10.8064 10.8588 10.8588 10.8795 10.8795 11.3458 11.3458 11.4002 11.4002 11.4680 11.4680 11.5089 11.5089 12.0635 12.0635 12.4174 12.4174 12.7643 12.7643 12.8250 12.8250 12.8767 12.8767 12.9024 12.9024 13.3385 13.3385 13.4145 13.4145 14.4539 14.4539 15.2551 15.2551 15.3339 15.3339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6482 PWs) bands (ev): -65.4881 -65.4881 -65.4735 -65.4735 -35.2898 -35.2898 -35.2402 -35.2402 -34.1504 -34.1504 -34.0654 -34.0654 -33.9974 -33.9974 -33.9810 -33.9810 3.2943 3.2943 3.9519 3.9519 6.9516 6.9516 9.1853 9.1853 9.2645 9.2645 9.4795 9.4795 9.8772 9.8772 10.0597 10.0597 10.2077 10.2077 10.6524 10.6524 10.7174 10.7174 11.0327 11.0327 11.1590 11.1590 11.3862 11.3862 11.3954 11.3954 11.6278 11.6278 11.8445 11.8445 11.9309 11.9309 12.2198 12.2198 12.7681 12.7681 12.8997 12.8997 12.9564 12.9564 13.0170 13.0170 13.5278 13.5278 13.5820 13.5820 14.1945 14.1945 15.7693 15.7693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9858 0.9858 0.4476 0.4476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1485 ( 6494 PWs) bands (ev): -65.4888 -65.4888 -65.4743 -65.4743 -35.2846 -35.2846 -35.2445 -35.2445 -34.1428 -34.1428 -34.0741 -34.0741 -33.9959 -33.9959 -33.9825 -33.9825 3.4086 3.4086 3.9827 3.9827 6.8149 6.8149 8.1586 8.1586 9.3466 9.3466 9.8880 9.8880 10.0322 10.0322 10.1488 10.1488 10.1849 10.1849 10.6189 10.6189 10.8864 10.8864 10.9408 10.9408 11.2033 11.2033 11.2801 11.2801 11.4353 11.4353 11.5323 11.5323 11.7655 11.7655 12.2621 12.2621 12.5278 12.5278 12.7611 12.7611 12.8882 12.8882 12.9264 12.9264 12.9728 12.9728 13.4539 13.4539 13.7303 13.7303 14.5849 14.5849 16.1598 16.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.9543 0.9543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2970 ( 6492 PWs) bands (ev): -65.4830 -65.4830 -65.4796 -65.4796 -35.2715 -35.2715 -35.2562 -35.2562 -34.1225 -34.1225 -34.0962 -34.0962 -33.9917 -33.9917 -33.9867 -33.9867 3.6918 3.6918 3.9438 3.9438 6.7414 6.7414 7.2111 7.2111 9.5017 9.5017 9.8365 9.8365 10.0069 10.0069 10.0505 10.0505 10.5022 10.5022 10.7336 10.7336 10.7736 10.7736 11.0213 11.0213 11.1400 11.1400 11.2349 11.2349 11.3955 11.3955 11.4739 11.4739 12.1037 12.1037 12.4884 12.4884 12.7848 12.7848 12.8003 12.8003 12.8176 12.8176 12.8443 12.8443 12.9848 12.9848 13.1610 13.1610 14.3295 14.3295 15.2375 15.2375 15.5285 15.5285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8962 0.8962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6489 PWs) bands (ev): -65.4898 -65.4898 -65.4729 -65.4729 -35.2895 -35.2895 -35.2397 -35.2397 -34.1502 -34.1502 -34.0652 -34.0652 -33.9965 -33.9965 -33.9801 -33.9801 1.7715 1.7715 4.4443 4.4443 7.9332 7.9332 8.6108 8.6108 8.9470 8.9470 9.1214 9.1214 9.9789 9.9789 10.1937 10.1937 10.4296 10.4296 10.5188 10.5188 10.7408 10.7408 10.9692 10.9692 11.3263 11.3263 11.4928 11.4928 11.7349 11.7349 12.0443 12.0443 12.1924 12.1924 12.3088 12.3088 12.6770 12.6770 12.9609 12.9609 13.3505 13.3505 13.5499 13.5499 13.8989 13.8989 14.1182 14.1182 14.3719 14.3719 15.3300 15.3300 15.7559 15.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1485 ( 6483 PWs) bands (ev): -65.4878 -65.4878 -65.4740 -65.4740 -35.2843 -35.2843 -35.2440 -35.2440 -34.1426 -34.1426 -34.0738 -34.0738 -33.9949 -33.9949 -33.9817 -33.9817 1.9491 1.9491 4.0481 4.0481 7.8814 7.8814 8.8978 8.8978 9.0795 9.0795 9.1499 9.1499 9.8125 9.8125 10.0170 10.0170 10.5496 10.5496 10.5923 10.5923 10.8356 10.8356 10.8871 10.8871 11.4147 11.4147 11.5484 11.5484 11.7925 11.7925 12.1268 12.1268 12.2636 12.2636 12.3209 12.3209 12.7146 12.7146 12.9116 12.9116 13.1198 13.1198 13.3597 13.3597 14.1219 14.1219 14.1719 14.1719 14.3999 14.3999 14.8873 14.8873 15.6236 15.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2970 ( 6492 PWs) bands (ev): -65.4844 -65.4844 -65.4787 -65.4787 -35.2711 -35.2711 -35.2558 -35.2558 -34.1222 -34.1222 -34.0960 -34.0960 -33.9908 -33.9908 -33.9858 -33.9858 2.4614 2.4614 3.2309 3.2309 8.1311 8.1311 8.5807 8.5807 9.2924 9.2924 9.5212 9.5212 9.6045 9.6045 9.8176 9.8176 10.6961 10.6961 10.7575 10.7575 10.7928 10.7928 10.8573 10.8573 11.5290 11.5290 11.7951 11.7951 11.8627 11.8627 12.1486 12.1486 12.1789 12.1789 12.4675 12.4675 12.7610 12.7610 12.8449 12.8449 12.9420 12.9420 13.0726 13.0726 14.1894 14.1894 14.4393 14.4393 14.5781 14.5781 14.7777 14.7777 15.4286 15.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6493 PWs) bands (ev): -65.4886 -65.4886 -65.4747 -65.4747 -35.2897 -35.2897 -35.2400 -35.2400 -34.1503 -34.1503 -34.0653 -34.0653 -33.9970 -33.9970 -33.9807 -33.9807 2.4040 2.4040 4.4110 4.4110 7.9112 7.9112 8.4531 8.4531 8.6396 8.6396 9.3132 9.3132 10.0070 10.0070 10.1697 10.1697 10.5030 10.5030 10.5265 10.5265 10.8609 10.8609 11.0279 11.0279 11.2176 11.2176 11.2931 11.2931 11.5855 11.5855 11.8643 11.8643 11.9151 11.9151 12.0900 12.0900 12.3850 12.3850 12.9406 12.9406 13.0864 13.0864 13.2154 13.2154 13.4075 13.4075 13.5398 13.5398 14.0970 14.0970 14.7341 14.7341 15.8058 15.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1485 ( 6490 PWs) bands (ev): -65.4873 -65.4873 -65.4754 -65.4754 -35.2845 -35.2845 -35.2443 -35.2443 -34.1428 -34.1428 -34.0740 -34.0740 -33.9954 -33.9954 -33.9822 -33.9822 2.5655 2.5655 4.2072 4.2072 7.5766 7.5766 8.2467 8.2467 9.2602 9.2602 9.3158 9.3158 9.8374 9.8374 9.9855 9.9855 10.5229 10.5229 10.6655 10.6655 10.8378 10.8378 11.0685 11.0685 11.2820 11.2820 11.3819 11.3819 11.4851 11.4851 11.8577 11.8577 11.9590 11.9590 12.2575 12.2575 12.5059 12.5059 12.8523 12.8523 12.9755 12.9755 13.2313 13.2313 13.3920 13.3920 13.7901 13.7901 13.9822 13.9822 14.6475 14.6475 15.3895 15.3895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2970 ( 6505 PWs) bands (ev): -65.4842 -65.4842 -65.4805 -65.4805 -35.2714 -35.2714 -35.2560 -35.2560 -34.1224 -34.1224 -34.0961 -34.0961 -33.9914 -33.9914 -33.9863 -33.9863 3.0202 3.0202 3.6528 3.6528 7.5315 7.5315 7.9062 7.9062 9.3502 9.3502 9.6225 9.6225 9.7306 9.7306 9.7935 9.7935 10.6395 10.6395 10.7883 10.7883 10.8232 10.8232 10.9059 10.9059 11.3779 11.3779 11.4409 11.4409 11.5938 11.5938 11.7587 11.7587 12.0844 12.0844 12.3909 12.3909 12.6250 12.6250 12.7583 12.7583 12.9672 12.9672 13.0661 13.0661 13.5929 13.5929 13.7609 13.7609 14.1776 14.1776 14.5702 14.5702 15.4958 15.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9693 0.9693 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6504 PWs) bands (ev): -65.4914 -65.4914 -65.4735 -65.4735 -35.2898 -35.2898 -35.2402 -35.2402 -34.1504 -34.1504 -34.0655 -34.0655 -33.9975 -33.9975 -33.9810 -33.9810 3.1687 3.1687 4.1186 4.1186 7.1710 7.1710 8.8429 8.8429 9.0747 9.0747 9.2691 9.2691 9.6686 9.6686 10.3534 10.3534 10.5103 10.5103 10.5802 10.5802 10.7087 10.7087 11.0555 11.0555 11.2375 11.2375 11.3104 11.3104 11.4501 11.4501 11.6644 11.6644 11.7964 11.7964 11.9258 11.9258 12.1151 12.1151 12.7726 12.7726 12.9736 12.9736 12.9963 12.9963 13.1147 13.1147 13.5437 13.5437 13.7180 13.7180 14.3737 14.3737 15.5233 15.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9517 0.9517 0.7879 0.7879 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1485 ( 6505 PWs) bands (ev): -65.4890 -65.4890 -65.4759 -65.4759 -35.2846 -35.2846 -35.2445 -35.2445 -34.1428 -34.1428 -34.0741 -34.0741 -33.9959 -33.9959 -33.9826 -33.9826 3.2956 3.2956 4.1090 4.1090 7.0465 7.0465 8.1412 8.1412 9.0478 9.0478 9.6008 9.6008 9.7983 9.7983 10.1078 10.1078 10.5064 10.5064 10.6851 10.6851 10.8444 10.8444 11.0139 11.0139 11.2528 11.2528 11.3457 11.3457 11.4018 11.4018 11.5554 11.5554 11.7867 11.7867 12.2205 12.2205 12.3864 12.3864 12.7747 12.7747 12.8639 12.8639 13.0569 13.0569 13.1044 13.1044 13.5059 13.5059 13.7266 13.7266 14.7456 14.7456 15.2401 15.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0413 0.0413 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2970 ( 6505 PWs) bands (ev): -65.4847 -65.4847 -65.4800 -65.4800 -35.2715 -35.2715 -35.2562 -35.2562 -34.1225 -34.1225 -34.0963 -34.0963 -33.9918 -33.9918 -33.9867 -33.9867 3.6228 3.6228 3.9657 3.9657 6.9708 6.9708 7.3794 7.3794 9.1745 9.1745 9.6100 9.6100 9.8546 9.8546 9.8935 9.8935 10.5899 10.5899 10.7089 10.7089 10.9151 10.9151 10.9865 10.9865 11.2708 11.2708 11.3270 11.3270 11.3860 11.3860 11.4546 11.4546 12.1306 12.1306 12.4610 12.4610 12.5897 12.5897 12.6434 12.6434 12.9228 12.9228 13.0291 13.0291 13.0942 13.0942 13.2364 13.2364 14.0680 14.0680 14.5736 14.5736 15.9309 15.9309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.2495 0.2495 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6499 PWs) bands (ev): -65.4909 -65.4909 -65.4730 -65.4730 -35.2898 -35.2898 -35.2402 -35.2402 -34.1504 -34.1504 -34.0655 -34.0655 -33.9975 -33.9975 -33.9810 -33.9810 3.0771 3.0771 4.2511 4.2511 7.6320 7.6320 8.1467 8.1467 9.0010 9.0010 9.0464 9.0464 9.8616 9.8616 10.3842 10.3842 10.4820 10.4820 10.6513 10.6513 10.7666 10.7666 10.9875 10.9875 11.2961 11.2961 11.3640 11.3640 11.5989 11.5989 11.6339 11.6339 11.7515 11.7515 11.9108 11.9108 12.0924 12.0924 12.7169 12.7169 13.0218 13.0218 13.0415 13.0415 13.1665 13.1665 13.5488 13.5488 14.0241 14.0241 14.7948 14.7948 14.9328 14.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3620 0.3620 0.1178 0.1178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1485 ( 6497 PWs) bands (ev): -65.4890 -65.4890 -65.4746 -65.4746 -35.2846 -35.2846 -35.2445 -35.2445 -34.1428 -34.1428 -34.0741 -34.0741 -33.9959 -33.9959 -33.9825 -33.9825 3.2118 3.2118 4.2040 4.2040 7.6584 7.6584 7.6802 7.6802 8.7881 8.7881 9.3906 9.3906 9.8636 9.8636 9.9787 9.9787 10.6292 10.6292 10.7208 10.7208 10.8020 10.8020 10.9983 10.9983 11.2865 11.2865 11.3916 11.3916 11.4750 11.4750 11.6181 11.6181 11.8322 11.8322 12.1861 12.1861 12.2709 12.2709 12.8028 12.8028 12.8239 12.8239 13.1424 13.1424 13.1703 13.1703 13.5501 13.5501 13.9263 13.9263 14.3840 14.3840 15.0971 15.0971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2970 ( 6509 PWs) bands (ev): -65.4851 -65.4851 -65.4801 -65.4801 -35.2715 -35.2715 -35.2562 -35.2562 -34.1225 -34.1225 -34.0963 -34.0963 -33.9918 -33.9918 -33.9867 -33.9867 3.5674 3.5674 3.9749 3.9749 7.3338 7.3338 7.5253 7.5253 8.7634 8.7634 9.2486 9.2486 9.8262 9.8262 9.8734 9.8734 10.6371 10.6371 10.7332 10.7332 10.8898 10.8898 10.9590 10.9590 11.3180 11.3180 11.3765 11.3765 11.4439 11.4439 11.5374 11.5374 12.1272 12.1272 12.4513 12.4513 12.4814 12.4814 12.5726 12.5726 12.9614 12.9614 13.0757 13.0757 13.2093 13.2093 13.3935 13.3935 13.9133 13.9133 14.1004 14.1004 16.1513 16.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9797 0.9797 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6477 PWs) bands (ev): -65.4896 -65.4896 -65.4708 -65.4708 -35.2898 -35.2898 -35.2403 -35.2403 -34.1504 -34.1504 -34.0655 -34.0655 -33.9976 -33.9976 -33.9810 -33.9810 3.6136 3.6136 3.9686 3.9686 7.2900 7.2900 8.3689 8.3689 8.5928 8.5928 9.5509 9.5509 9.5717 9.5717 10.2430 10.2430 10.6074 10.6074 10.6832 10.6832 10.8980 10.8980 11.1277 11.1277 11.2743 11.2743 11.3992 11.3992 11.5302 11.5302 11.5565 11.5565 11.7746 11.7746 11.8076 11.8076 11.8264 11.8264 12.6876 12.6876 12.8227 12.8227 13.1405 13.1405 13.1934 13.1934 13.6289 13.6289 13.9441 13.9441 14.5134 14.5134 14.7943 14.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1485 ( 6501 PWs) bands (ev): -65.4896 -65.4896 -65.4746 -65.4746 -35.2846 -35.2846 -35.2446 -35.2446 -34.1429 -34.1429 -34.0742 -34.0742 -33.9961 -33.9961 -33.9827 -33.9827 3.7079 3.7079 4.0142 4.0142 7.3289 7.3289 8.1093 8.1093 8.1529 8.1529 9.6125 9.6125 9.7284 9.7284 9.9284 9.9284 10.6266 10.6266 10.7411 10.7411 10.9422 10.9422 11.1169 11.1169 11.2464 11.2464 11.3329 11.3329 11.4017 11.4017 11.4957 11.4957 11.8872 11.8872 12.0725 12.0725 12.1781 12.1781 12.7087 12.7087 12.7975 12.7975 13.1203 13.1203 13.1898 13.1898 13.4709 13.4709 13.8278 13.8278 14.3187 14.3187 15.1589 15.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2970 ( 6520 PWs) bands (ev): -65.4865 -65.4865 -65.4803 -65.4803 -35.2716 -35.2716 -35.2563 -35.2563 -34.1226 -34.1226 -34.0964 -34.0964 -33.9920 -33.9920 -33.9868 -33.9868 3.9197 3.9197 4.0518 4.0518 7.2413 7.2413 7.4656 7.4656 8.3398 8.3398 9.0051 9.0051 9.8734 9.8734 9.9083 9.9083 10.6385 10.6385 10.7529 10.7529 10.9595 10.9595 11.0784 11.0784 11.2321 11.2321 11.2809 11.2809 11.3760 11.3760 11.4013 11.4013 12.3292 12.3292 12.3525 12.3525 12.4745 12.4745 12.6593 12.6593 12.7469 12.7469 13.0261 13.0261 13.1701 13.1701 13.1933 13.1933 13.8344 13.8344 14.0153 14.0153 16.6864 16.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2927 0.2927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0141 ev ! total energy = -634.38897821 Ry Harris-Foulkes estimate = -634.38897821 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -271.17207402 Ry hartree contribution = 181.60646806 Ry xc contribution = -142.26621660 Ry ewald contribution = -402.55658489 Ry smearing contrib. (-TS) = -0.00057076 Ry convergence has been achieved in 12 iterations Writing output data file MnNiGe.save init_run : 1.99s CPU 2.08s WALL ( 1 calls) electrons : 61.96s CPU 62.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.84s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 53.30s CPU 54.06s WALL ( 12 calls) sum_band : 7.94s CPU 8.03s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 0.71s CPU 0.72s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 750 calls) cegterg : 50.28s CPU 50.90s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.89s WALL ( 360 calls) addusdens : 0.26s CPU 0.28s WALL ( 12 calls) Called by *egterg: h_psi : 33.46s CPU 33.80s WALL ( 1307 calls) s_psi : 1.72s CPU 1.73s WALL ( 1307 calls) g_psi : 0.10s CPU 0.09s WALL ( 917 calls) cdiaghg : 10.60s CPU 10.56s WALL ( 1277 calls) cegterg:over : 2.13s CPU 2.14s WALL ( 917 calls) cegterg:upda : 1.51s CPU 1.62s WALL ( 917 calls) cegterg:last : 0.53s CPU 0.63s WALL ( 360 calls) cdiaghg:chol : 0.63s CPU 0.63s WALL ( 1277 calls) cdiaghg:inve : 0.38s CPU 0.39s WALL ( 1277 calls) cdiaghg:para : 0.65s CPU 0.71s WALL ( 2554 calls) Called by h_psi: h_psi:vloc : 28.21s CPU 28.63s WALL ( 1307 calls) h_psi:vnl : 5.10s CPU 5.03s WALL ( 1307 calls) add_vuspsi : 2.67s CPU 2.63s WALL ( 1307 calls) General routines calbec : 3.30s CPU 3.27s WALL ( 1667 calls) fft : 0.05s CPU 0.06s WALL ( 243 calls) fftw : 31.95s CPU 32.45s WALL ( 310648 calls) Parallel routines fft_scatter : 10.84s CPU 11.18s WALL ( 310891 calls) PWSCF : 1m 7.56s CPU 1m 9.90s WALL This run was terminated on: 18:33: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=