Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:31:59 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 1446 1446 216 Max 38 38 11 1451 1451 223 Sum 1333 1333 379 52175 52175 7885 bravais-lattice index = 14 lattice parameter (alat) = 7.7668 a.u. unit-cell volume = 540.9926 (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)= 7.766774 celldm(2)= 1.000000 celldm(3)= 1.333333 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 1.333333 ) 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 0.750000 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 ) ( 0.6666667 ) 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 0.1500000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1500000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1500000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1500000), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1500000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1500000), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1500000), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1500000), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1500000), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1500000), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3000000), 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: 52175 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 384, 70) NL pseudopotentials 0.48 Mb ( 192, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1451) G-vector shells 0.00 Mb ( 624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 384, 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 4.0 secs per-process dynamical memory: 40.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 9.6 secs total energy = -631.72931956 Ry Harris-Foulkes estimate = -634.67140563 Ry estimated scf accuracy < 3.40969808 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 4.1 total cpu time spent up to now is 18.2 secs total energy = -628.07945312 Ry Harris-Foulkes estimate = -650.61872891 Ry estimated scf accuracy < 128.42293319 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 3.7 total cpu time spent up to now is 25.8 secs total energy = -634.11876339 Ry Harris-Foulkes estimate = -634.47273032 Ry estimated scf accuracy < 1.52471185 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 1.8 total cpu time spent up to now is 30.1 secs total energy = -634.24567641 Ry Harris-Foulkes estimate = -634.26405717 Ry estimated scf accuracy < 0.04977172 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-05, avg # of iterations = 3.5 total cpu time spent up to now is 36.2 secs total energy = -634.26097376 Ry Harris-Foulkes estimate = -634.26289680 Ry estimated scf accuracy < 0.00388325 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-06, avg # of iterations = 2.9 total cpu time spent up to now is 41.8 secs total energy = -634.26147956 Ry Harris-Foulkes estimate = -634.26193224 Ry estimated scf accuracy < 0.00222707 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 1.9 total cpu time spent up to now is 46.1 secs total energy = -634.26152355 Ry Harris-Foulkes estimate = -634.26198297 Ry estimated scf accuracy < 0.00289433 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 1.4 total cpu time spent up to now is 50.2 secs total energy = -634.26178377 Ry Harris-Foulkes estimate = -634.26185433 Ry estimated scf accuracy < 0.00056826 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 54.1 secs total energy = -634.26181742 Ry Harris-Foulkes estimate = -634.26181770 Ry estimated scf accuracy < 0.00000141 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 4.2 total cpu time spent up to now is 61.8 secs total energy = -634.26182152 Ry Harris-Foulkes estimate = -634.26182158 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-10, avg # of iterations = 1.1 total cpu time spent up to now is 65.8 secs total energy = -634.26182153 Ry Harris-Foulkes estimate = -634.26182155 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 70.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6569 PWs) bands (ev): -65.2988 -65.2988 -65.2942 -65.2942 -35.0925 -35.0925 -35.0876 -35.0876 -33.9157 -33.9157 -33.9128 -33.9128 -33.8652 -33.8652 -33.8563 -33.8563 1.0116 1.0116 5.4479 5.4479 6.3974 6.3974 9.2357 9.2357 9.2472 9.2472 10.1764 10.1764 10.3423 10.3423 10.3759 10.3759 10.6993 10.6993 10.8355 10.8355 11.0754 11.0754 11.1863 11.1863 11.3354 11.3354 11.4674 11.4674 11.5652 11.5652 11.6314 11.6314 11.6713 11.6713 12.3182 12.3182 12.3794 12.3794 13.1236 13.1236 13.1899 13.1899 13.5998 13.5998 13.6908 13.6908 14.3585 14.3585 16.1730 16.1730 16.1867 16.1867 16.8629 16.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.5567 0.5567 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 0.1500 ( 6503 PWs) bands (ev): -65.2958 -65.2958 -65.2877 -65.2877 -35.0919 -35.0919 -35.0881 -35.0881 -33.9152 -33.9152 -33.9130 -33.9130 -33.8642 -33.8642 -33.8571 -33.8571 1.2150 1.2150 4.1606 4.1606 7.8884 7.8884 9.3511 9.3511 9.3583 9.3583 10.2386 10.2386 10.4277 10.4277 10.4318 10.4318 10.5441 10.5441 10.5789 10.5789 11.2139 11.2139 11.2162 11.2162 11.3860 11.3860 11.4153 11.4153 11.4947 11.4947 11.5263 11.5263 11.5526 11.5526 12.5263 12.5263 12.5506 12.5506 13.0840 13.0840 13.1412 13.1412 13.5395 13.5395 13.7016 13.7016 14.3092 14.3092 16.2316 16.2316 16.2585 16.2585 16.7766 16.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9783 0.9783 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 0.3000 ( 6486 PWs) bands (ev): -65.2907 -65.2907 -65.2903 -65.2903 -35.0907 -35.0907 -35.0892 -35.0892 -33.9145 -33.9145 -33.9136 -33.9136 -33.8621 -33.8621 -33.8593 -33.8593 1.8207 1.8207 2.8146 2.8146 9.5497 9.5497 9.6629 9.6629 9.6693 9.6693 10.0901 10.0901 10.1240 10.1240 10.2460 10.2460 10.6570 10.6570 10.7061 10.7061 10.9936 10.9936 11.0200 11.0200 11.3659 11.3659 11.3921 11.3921 11.4265 11.4265 11.4939 11.4939 11.9974 11.9974 12.7674 12.7674 12.7834 12.7834 12.8629 12.8629 12.9612 12.9612 12.9962 12.9962 14.1778 14.1778 14.5458 14.5458 15.4942 15.4942 15.8216 15.8216 16.3839 16.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6527 PWs) bands (ev): -65.2951 -65.2951 -65.2922 -65.2922 -35.0924 -35.0924 -35.0878 -35.0878 -33.9157 -33.9157 -33.9129 -33.9129 -33.8649 -33.8649 -33.8566 -33.8566 1.1625 1.1625 5.5109 5.5109 6.5696 6.5696 8.7048 8.7048 9.3155 9.3155 10.0780 10.0780 10.1244 10.1244 10.2988 10.2988 10.5855 10.5855 10.7653 10.7653 11.1001 11.1001 11.2455 11.2455 11.2920 11.2920 11.3647 11.3647 11.4217 11.4217 11.7170 11.7170 11.9799 11.9799 12.4332 12.4332 12.5038 12.5038 13.0799 13.0799 13.1828 13.1828 13.7601 13.7601 13.8342 13.8342 14.4492 14.4492 15.1427 15.1427 15.3945 15.3945 15.9271 15.9271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6794 0.6794 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 0.1500 ( 6528 PWs) bands (ev): -65.2946 -65.2946 -65.2929 -65.2929 -35.0919 -35.0919 -35.0883 -35.0883 -33.9154 -33.9154 -33.9132 -33.9132 -33.8641 -33.8641 -33.8574 -33.8574 1.3640 1.3640 4.2769 4.2769 8.0002 8.0002 8.8431 8.8431 9.4153 9.4153 10.0762 10.0762 10.1208 10.1208 10.3384 10.3384 10.5131 10.5131 10.6663 10.6663 11.0204 11.0204 11.1852 11.1852 11.3348 11.3348 11.4176 11.4176 11.4868 11.4868 11.6391 11.6391 11.7962 11.7962 12.5713 12.5713 12.6328 12.6328 12.9881 12.9881 13.1340 13.1340 13.6131 13.6131 13.8540 13.8540 14.4630 14.4630 15.3141 15.3141 15.4163 15.4163 15.7036 15.7036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9872 0.9872 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 0.3000 ( 6509 PWs) bands (ev): -65.2931 -65.2931 -65.2916 -65.2916 -35.0908 -35.0908 -35.0894 -35.0894 -33.9147 -33.9147 -33.9138 -33.9138 -33.8620 -33.8620 -33.8595 -33.8595 1.9642 1.9642 2.9485 2.9485 9.2229 9.2229 9.5783 9.5783 9.6866 9.6866 9.7869 9.7869 10.0120 10.0120 10.3088 10.3088 10.5771 10.5771 10.6559 10.6559 10.8049 10.8049 10.9006 10.9006 11.4621 11.4621 11.4949 11.4949 11.5285 11.5285 11.6224 11.6224 11.9052 11.9052 12.6222 12.6222 12.7933 12.7933 12.8489 12.8489 13.0104 13.0104 13.1056 13.1056 14.2719 14.2719 14.5687 14.5687 15.0348 15.0348 15.7495 15.7495 15.8325 15.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 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 ( 6537 PWs) bands (ev): -65.2965 -65.2965 -65.2925 -65.2925 -35.0922 -35.0922 -35.0885 -35.0885 -33.9159 -33.9159 -33.9137 -33.9137 -33.8642 -33.8642 -33.8575 -33.8575 1.5787 1.5787 5.6719 5.6719 7.0367 7.0367 7.6563 7.6563 9.5063 9.5063 9.6788 9.6788 9.8054 9.8054 10.2793 10.2793 10.4235 10.4235 10.5052 10.5052 10.6999 10.6999 11.1014 11.1014 11.2083 11.2083 11.4767 11.4767 11.5927 11.5927 11.6585 11.6585 12.4469 12.4469 12.6868 12.6868 12.7661 12.7661 13.0043 13.0043 13.2025 13.2025 13.8096 13.8096 13.9513 13.9513 14.0222 14.0222 14.0863 14.0863 14.5764 14.5764 15.7458 15.7458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3320 0.3320 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 0.1500 ( 6534 PWs) bands (ev): -65.2956 -65.2956 -65.2930 -65.2930 -35.0918 -35.0918 -35.0889 -35.0889 -33.9157 -33.9157 -33.9140 -33.9140 -33.8635 -33.8635 -33.8581 -33.8581 1.7745 1.7745 4.5835 4.5835 7.8214 7.8214 8.2883 8.2883 9.5685 9.5685 9.5848 9.5848 9.7257 9.7257 10.3158 10.3158 10.4560 10.4560 10.5243 10.5243 10.6490 10.6490 10.9623 10.9623 11.3214 11.3214 11.5300 11.5300 11.6021 11.6021 11.6418 11.6418 12.2312 12.2312 12.6948 12.6948 12.8432 12.8432 12.9154 12.9154 13.1672 13.1672 13.6292 13.6292 13.8825 13.8825 14.1019 14.1019 14.2898 14.2898 14.4900 14.4900 15.8766 15.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8699 0.8699 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 0.3000 ( 6524 PWs) bands (ev): -65.2938 -65.2938 -65.2931 -65.2931 -35.0909 -35.0909 -35.0898 -35.0898 -33.9152 -33.9152 -33.9145 -33.9145 -33.8619 -33.8619 -33.8598 -33.8598 2.3575 2.3575 3.3110 3.3110 8.2870 8.2870 8.9199 8.9199 9.7258 9.7258 9.7948 9.7948 9.8389 9.8389 10.3667 10.3667 10.4684 10.4684 10.5341 10.5341 10.5900 10.5900 10.7100 10.7100 11.5088 11.5088 11.5435 11.5435 11.7129 11.7129 11.8008 11.8008 11.9771 11.9771 12.3778 12.3778 12.8745 12.8745 12.9931 12.9931 13.0888 13.0888 13.1767 13.1767 13.9899 13.9899 14.2247 14.2247 14.6671 14.6671 14.8366 14.8366 15.6297 15.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7691 0.7691 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 ( 6537 PWs) bands (ev): -65.2962 -65.2962 -65.2929 -65.2929 -35.0918 -35.0918 -35.0894 -35.0894 -33.9161 -33.9161 -33.9146 -33.9146 -33.8631 -33.8631 -33.8587 -33.8587 2.1137 2.1137 5.8478 5.8478 6.6610 6.6610 7.5952 7.5952 9.3844 9.3844 9.6097 9.6097 9.7339 9.7339 9.8956 9.8956 10.1506 10.1506 10.6484 10.6484 10.6638 10.6638 10.9627 10.9627 11.0889 11.0889 11.2161 11.2161 11.5337 11.5337 11.7660 11.7660 12.4245 12.4245 12.9368 12.9368 12.9560 12.9560 13.2006 13.2006 13.3446 13.3446 13.4732 13.4732 13.5285 13.5285 13.7630 13.7630 13.8829 13.8829 14.1309 14.1309 15.8622 15.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3639 0.3639 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 0.4330 0.1500 ( 6538 PWs) bands (ev): -65.2953 -65.2953 -65.2938 -65.2938 -35.0916 -35.0916 -35.0896 -35.0896 -33.9160 -33.9160 -33.9147 -33.9147 -33.8627 -33.8627 -33.8591 -33.8591 2.3000 2.3000 4.9385 4.9385 6.8480 6.8480 8.5848 8.5848 9.1133 9.1133 9.4478 9.4478 9.7546 9.7546 9.9702 9.9702 10.3526 10.3526 10.6209 10.6209 10.7022 10.7022 10.7838 10.7838 11.1755 11.1755 11.2676 11.2676 11.6982 11.6982 11.7636 11.7636 12.4217 12.4217 12.7321 12.7321 13.0721 13.0721 13.1782 13.1782 13.2651 13.2651 13.4817 13.4817 13.5278 13.5278 13.5890 13.5890 13.8771 13.8771 14.0972 14.0972 16.0417 16.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7491 0.7491 0.0050 0.0050 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 0.4330 0.3000 ( 6532 PWs) bands (ev): -65.2946 -65.2946 -65.2934 -65.2934 -35.0910 -35.0910 -35.0903 -35.0903 -33.9156 -33.9156 -33.9151 -33.9151 -33.8616 -33.8616 -33.8602 -33.8602 2.8544 2.8544 3.7573 3.7573 7.3847 7.3847 8.1819 8.1819 9.6027 9.6027 9.7405 9.7405 9.7922 9.7922 10.0519 10.0519 10.5278 10.5278 10.5771 10.5771 10.6055 10.6055 10.7606 10.7606 11.2880 11.2880 11.4458 11.4458 11.7044 11.7044 12.1239 12.1239 12.2610 12.2610 12.4705 12.4705 13.0010 13.0010 13.1039 13.1039 13.1352 13.1352 13.1929 13.1929 13.5734 13.5734 13.7797 13.7797 14.0485 14.0485 14.5729 14.5729 14.8720 14.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9859 0.9859 0.5019 0.5019 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 ( 6520 PWs) bands (ev): -65.2937 -65.2937 -65.2928 -65.2928 -35.0915 -35.0915 -35.0898 -35.0898 -33.9160 -33.9160 -33.9150 -33.9150 -33.8624 -33.8624 -33.8593 -33.8593 2.3995 2.3995 5.9254 5.9254 6.2117 6.2117 7.8536 7.8536 9.2823 9.2823 9.5520 9.5520 9.6693 9.6693 9.8432 9.8432 10.3694 10.3694 10.6573 10.6573 10.7298 10.7298 10.7978 10.7978 10.9263 10.9263 10.9902 10.9902 11.5357 11.5357 11.8418 11.8418 12.1572 12.1572 13.0472 13.0472 13.0741 13.0741 13.1810 13.1810 13.2180 13.2180 13.3845 13.3845 13.5842 13.5842 13.6686 13.6686 13.9258 13.9258 14.1514 14.1514 15.6215 15.6215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7084 0.7084 0.1375 0.1375 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 = 0.0000-0.5774 0.1500 ( 6538 PWs) bands (ev): -65.2952 -65.2952 -65.2938 -65.2938 -35.0914 -35.0914 -35.0900 -35.0900 -33.9160 -33.9160 -33.9151 -33.9151 -33.8622 -33.8622 -33.8596 -33.8596 2.5792 2.5792 5.1058 5.1058 6.4092 6.4092 8.7358 8.7358 8.8701 8.8701 9.3497 9.3497 9.7673 9.7673 9.8361 9.8361 10.6124 10.6124 10.6729 10.6730 10.7348 10.7348 10.7549 10.7549 10.8670 10.8670 11.1302 11.1302 11.7267 11.7267 11.8618 11.8618 12.2573 12.2573 13.0092 13.0092 13.0782 13.0782 13.1410 13.1410 13.3115 13.3115 13.3553 13.3553 13.4922 13.4922 13.6868 13.6868 13.7358 13.7358 13.7937 13.7937 15.7056 15.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9787 0.9787 0.0002 0.0002 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 = 0.0000-0.5774 0.3000 ( 6564 PWs) bands (ev): -65.2973 -65.2973 -65.2953 -65.2953 -35.0910 -35.0910 -35.0905 -35.0905 -33.9158 -33.9158 -33.9155 -33.9155 -33.8614 -33.8614 -33.8606 -33.8606 3.1138 3.1138 3.9826 3.9826 6.9806 6.9806 7.8543 7.8543 9.5270 9.5270 9.7090 9.7090 9.7383 9.7383 9.8939 9.8939 10.5195 10.5195 10.5496 10.5496 10.8357 10.8357 10.9135 10.9135 11.0423 11.0423 11.3397 11.3397 11.6980 11.6980 12.2280 12.2280 12.3855 12.3855 12.7969 12.7969 13.0822 13.0822 13.0941 13.0941 13.1342 13.1342 13.1622 13.1622 13.4638 13.4638 13.5827 13.5827 13.6854 13.6854 14.4457 14.4457 14.4900 14.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9870 0.9870 0.9058 0.9058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6557 PWs) bands (ev): -65.2962 -65.2962 -65.2957 -65.2957 -35.0923 -35.0923 -35.0883 -35.0883 -33.9160 -33.9160 -33.9135 -33.9135 -33.8645 -33.8645 -33.8572 -33.8572 1.4466 1.4466 5.6229 5.6229 6.8899 6.8899 7.9886 7.9886 9.3980 9.3980 9.8177 9.8177 9.8412 9.8412 10.3460 10.3460 10.4063 10.4063 10.6439 10.6439 10.7265 10.7265 11.0625 11.0625 11.2648 11.2648 11.4667 11.4667 11.6044 11.6044 11.7248 11.7248 12.2741 12.2741 12.6080 12.6080 12.7502 12.7502 12.9627 12.9627 13.1788 13.1788 13.8502 13.8502 13.9475 13.9475 14.0452 14.0452 14.2785 14.2785 14.8884 14.8884 15.9530 15.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7403 0.7403 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 0.1500 ( 6521 PWs) bands (ev): -65.2944 -65.2944 -65.2921 -65.2921 -35.0919 -35.0919 -35.0887 -35.0887 -33.9156 -33.9156 -33.9137 -33.9137 -33.8637 -33.8637 -33.8579 -33.8579 1.6444 1.6444 4.4888 4.4888 8.1478 8.1478 8.1997 8.1997 9.4794 9.4794 9.6959 9.6959 9.8573 9.8573 10.3389 10.3389 10.4527 10.4527 10.6236 10.6236 10.6849 10.6849 10.9770 10.9770 11.3546 11.3546 11.4942 11.4942 11.6032 11.6032 11.7122 11.7122 12.0533 12.0533 12.7325 12.7325 12.7884 12.7884 12.8545 12.8545 13.1458 13.1458 13.6375 13.6375 13.9903 13.9903 14.1246 14.1246 14.3693 14.3693 14.7990 14.7990 16.1276 16.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9699 0.9699 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 0.3000 ( 6529 PWs) bands (ev): -65.2947 -65.2947 -65.2931 -65.2931 -35.0909 -35.0909 -35.0897 -35.0897 -33.9151 -33.9151 -33.9143 -33.9143 -33.8619 -33.8619 -33.8597 -33.8597 2.2332 2.2332 3.1972 3.1972 8.5865 8.5865 9.1560 9.1560 9.6725 9.6725 9.7976 9.7976 9.8365 9.8365 10.4022 10.4022 10.5016 10.5016 10.5739 10.5739 10.6248 10.6248 10.7383 10.7383 11.4682 11.4682 11.5469 11.5469 11.6999 11.6999 11.8180 11.8180 11.8310 11.8310 12.4329 12.4329 12.8362 12.8362 12.9353 12.9353 13.0669 13.0669 13.1777 13.1777 14.1888 14.1888 14.2595 14.2595 14.7139 14.7139 14.9165 14.9165 15.4916 15.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7547 0.7547 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 ( 6538 PWs) bands (ev): -65.2949 -65.2949 -65.2943 -65.2943 -35.0920 -35.0920 -35.0891 -35.0891 -33.9161 -33.9161 -33.9143 -33.9143 -33.8635 -33.8635 -33.8583 -33.8583 1.9306 1.9306 5.7923 5.7923 7.1120 7.1120 7.4009 7.4009 9.2645 9.2645 9.5137 9.5137 9.6165 9.6165 10.1216 10.1216 10.2585 10.2585 10.5569 10.5569 10.6882 10.6882 10.8921 10.8921 11.2113 11.2113 11.5008 11.5008 11.5710 11.5710 11.7779 11.7779 12.6620 12.6620 12.7046 12.7046 12.8684 12.8684 13.0398 13.0398 13.2995 13.2995 13.3499 13.3499 13.7385 13.7385 13.8459 13.8459 14.0606 14.0606 14.0880 14.0880 16.4359 16.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.3608 0.1500 ( 6537 PWs) bands (ev): -65.2950 -65.2950 -65.2940 -65.2940 -35.0917 -35.0917 -35.0894 -35.0894 -33.9159 -33.9159 -33.9145 -33.9145 -33.8630 -33.8630 -33.8588 -33.8588 2.1206 2.1206 4.8227 4.8227 7.2889 7.2889 8.4806 8.4806 9.2424 9.2424 9.3610 9.3610 9.5527 9.5527 10.2566 10.2566 10.3124 10.3124 10.5990 10.5990 10.6472 10.6472 10.8149 10.8149 11.2860 11.2860 11.4665 11.4665 11.5918 11.5918 11.8202 11.8202 12.4423 12.4423 12.6191 12.6191 12.9285 12.9285 12.9904 12.9904 13.2195 13.2195 13.4343 13.4343 13.6710 13.6710 13.7295 13.7295 14.0169 14.0169 14.2302 14.2302 15.6076 15.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1254 0.1254 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 0.3000 ( 6542 PWs) bands (ev): -65.2950 -65.2950 -65.2944 -65.2944 -35.0910 -35.0910 -35.0901 -35.0901 -33.9156 -33.9156 -33.9149 -33.9149 -33.8617 -33.8617 -33.8601 -33.8601 2.6858 2.6858 3.6077 3.6077 7.7887 7.7887 8.4995 8.4995 9.4790 9.4790 9.5568 9.5568 9.8202 9.8202 10.3379 10.3379 10.4892 10.4892 10.5473 10.5473 10.6477 10.6477 10.6884 10.6884 11.4033 11.4033 11.4744 11.4744 11.6977 11.6977 11.9786 11.9786 12.1312 12.1312 12.3276 12.3276 12.8855 12.8855 13.0062 13.0062 13.1322 13.1322 13.2395 13.2395 13.6827 13.6827 13.7687 13.7687 14.2293 14.2293 14.5934 14.5934 14.7910 14.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.0319 0.0319 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 ( 6532 PWs) bands (ev): -65.2954 -65.2954 -65.2930 -65.2930 -35.0915 -35.0915 -35.0899 -35.0898 -33.9161 -33.9161 -33.9150 -33.9150 -33.8624 -33.8624 -33.8593 -33.8593 2.3724 2.3724 5.9207 5.9207 6.4582 6.4582 7.7913 7.7913 8.9061 8.9061 9.3318 9.3318 9.5216 9.5216 10.2756 10.2756 10.3410 10.3410 10.6413 10.6413 10.7303 10.7303 10.7847 10.7847 11.0331 11.0331 11.2356 11.2356 11.4920 11.4920 11.9087 11.9087 12.2483 12.2483 12.7944 12.7944 12.9463 12.9463 13.0692 13.0692 13.0971 13.0971 13.5188 13.5188 13.6807 13.6807 13.7441 13.7441 13.9722 13.9722 14.0148 14.0148 15.7701 15.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 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 0.5052 0.1500 ( 6540 PWs) bands (ev): -65.2948 -65.2948 -65.2946 -65.2946 -35.0914 -35.0914 -35.0900 -35.0900 -33.9160 -33.9160 -33.9151 -33.9151 -33.8621 -33.8621 -33.8597 -33.8597 2.5531 2.5531 5.0914 5.0914 6.6499 6.6499 8.6628 8.6628 8.9068 8.9068 9.0796 9.0796 9.3535 9.3535 10.3293 10.3293 10.5241 10.5241 10.5857 10.5857 10.7128 10.7128 10.8125 10.8125 11.0702 11.0702 11.2344 11.2344 11.6261 11.6261 11.9518 11.9518 12.3180 12.3180 12.6898 12.6898 12.9659 12.9659 13.0161 13.0161 13.1918 13.1918 13.4144 13.4144 13.5603 13.5603 13.6873 13.6873 13.8330 13.8330 13.9034 13.9034 15.0210 15.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5221 0.5221 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 0.5052 0.3000 ( 6543 PWs) bands (ev): -65.2956 -65.2956 -65.2940 -65.2940 -35.0910 -35.0910 -35.0905 -35.0905 -33.9159 -33.9159 -33.9154 -33.9154 -33.8614 -33.8614 -33.8605 -33.8605 3.0902 3.0902 3.9627 3.9627 7.2010 7.2010 8.0271 8.0271 9.2192 9.2192 9.3428 9.3428 9.7166 9.7166 10.2059 10.2059 10.5005 10.5005 10.6285 10.6285 10.8058 10.8058 10.8864 10.8864 11.1930 11.1930 11.3615 11.3615 11.6943 11.6943 12.1516 12.1516 12.2530 12.2530 12.5601 12.5601 12.9537 12.9537 12.9771 12.9771 13.1318 13.1318 13.1933 13.1933 13.4516 13.4516 13.5373 13.5373 13.8354 13.8354 14.0929 14.0929 14.6856 14.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9890 0.4947 0.4947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6511 PWs) bands (ev): -65.2927 -65.2927 -65.2923 -65.2923 -35.0915 -35.0915 -35.0898 -35.0898 -33.9160 -33.9160 -33.9149 -33.9149 -33.8624 -33.8624 -33.8593 -33.8593 2.3463 2.3463 5.9159 5.9159 6.8044 6.8044 7.7328 7.7328 8.3341 8.3341 9.4266 9.4266 9.4467 9.4467 10.2509 10.2509 10.5154 10.5154 10.5253 10.5253 10.7490 10.7490 10.8265 10.8265 11.1780 11.1780 11.4623 11.4623 11.5907 11.5907 11.9445 11.9445 12.5001 12.5001 12.5345 12.5345 12.6019 12.6019 12.9875 12.9875 13.0788 13.0788 13.4769 13.4769 13.7221 13.7221 13.8082 13.8082 13.9206 13.9206 14.0767 14.0767 15.8995 15.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1500 ( 6542 PWs) bands (ev): -65.2949 -65.2949 -65.2947 -65.2947 -35.0914 -35.0914 -35.0900 -35.0900 -33.9160 -33.9160 -33.9151 -33.9151 -33.8622 -33.8622 -33.8597 -33.8597 2.5278 2.5278 5.0772 5.0772 6.9867 6.9867 8.4413 8.4413 8.6282 8.6282 9.0659 9.0659 9.3607 9.3607 10.4221 10.4221 10.4865 10.4865 10.5579 10.5579 10.7700 10.7700 10.8169 10.8169 11.2499 11.2499 11.4210 11.4210 11.5658 11.5658 12.0044 12.0044 12.3128 12.3128 12.6146 12.6146 12.6664 12.6664 12.8878 12.8878 13.1313 13.1313 13.3573 13.3573 13.6173 13.6173 13.7177 13.7177 13.8825 13.8825 13.9822 13.9822 14.6441 14.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 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 = 0.2500 0.4330 0.3000 ( 6543 PWs) bands (ev): -65.2949 -65.2949 -65.2945 -65.2945 -35.0911 -35.0911 -35.0904 -35.0904 -33.9159 -33.9159 -33.9153 -33.9153 -33.8614 -33.8614 -33.8605 -33.8605 3.0673 3.0673 3.9434 3.9434 7.5053 7.5053 8.2490 8.2490 8.8056 8.8056 9.1415 9.1415 9.6785 9.6785 10.2369 10.2369 10.5876 10.5876 10.7396 10.7396 10.7737 10.7737 10.8692 10.8692 11.3035 11.3035 11.3889 11.3889 11.6874 11.6874 12.0077 12.0077 12.1439 12.1439 12.4374 12.4374 12.8208 12.8208 12.8716 12.8716 13.1409 13.1409 13.1845 13.1845 13.4438 13.4438 13.4679 13.4679 13.9363 13.9363 14.0185 14.0185 14.7012 14.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9788 0.9788 0.6522 0.6522 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 ( 6537 PWs) bands (ev): -65.2946 -65.2946 -65.2941 -65.2941 -35.0912 -35.0912 -35.0904 -35.0904 -33.9160 -33.9160 -33.9154 -33.9154 -33.8615 -33.8615 -33.8603 -33.8603 2.5448 2.5448 5.9678 5.9678 6.7868 6.7868 7.7966 7.7966 7.8406 7.8406 9.3616 9.3616 9.4316 9.4316 10.4633 10.4633 10.5437 10.5437 10.7315 10.7315 10.7967 10.7967 10.8386 10.8386 11.2335 11.2335 11.3760 11.3760 11.4629 11.4629 12.1055 12.1055 12.1432 12.1432 12.1925 12.1925 12.5496 12.5496 13.0666 13.0666 13.1291 13.1291 13.2013 13.2013 13.7649 13.7649 13.7836 13.7836 13.8671 13.8671 14.4583 14.4583 15.3834 15.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9909 0.9909 0.3522 0.3522 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 0.1500 ( 6554 PWs) bands (ev): -65.2961 -65.2961 -65.2952 -65.2952 -35.0912 -35.0912 -35.0905 -35.0905 -33.9161 -33.9161 -33.9154 -33.9154 -33.8615 -33.8615 -33.8604 -33.8604 2.7215 2.7215 5.1871 5.1871 6.9703 6.9703 7.9450 7.9450 8.6335 8.6335 9.0508 9.0508 9.2375 9.2375 10.4022 10.4022 10.6145 10.6145 10.7621 10.7621 10.8335 10.8335 10.8827 10.8827 11.2276 11.2276 11.3375 11.3375 11.5660 11.5660 12.0538 12.0538 12.2051 12.2051 12.3303 12.3303 12.6133 12.6133 12.9872 12.9872 13.0990 13.0990 13.1301 13.1301 13.7267 13.7267 13.8285 13.8285 13.8599 13.8599 13.8642 13.8642 14.2244 14.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9903 0.9903 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 0.3000 ( 6555 PWs) bands (ev): -65.2963 -65.2963 -65.2950 -65.2950 -35.0911 -35.0911 -35.0906 -35.0906 -33.9161 -33.9161 -33.9154 -33.9154 -33.8612 -33.8612 -33.8607 -33.8607 3.2463 3.2463 4.0967 4.0967 7.4909 7.4909 8.1973 8.1973 8.4221 8.4221 8.8656 8.8656 9.6046 9.6046 10.1582 10.1582 10.6646 10.6646 10.7992 10.7992 10.9276 10.9276 10.9525 10.9525 11.2454 11.2454 11.3428 11.3428 11.7155 11.7155 11.8924 11.8924 12.2969 12.2969 12.4640 12.4640 12.7242 12.7242 12.8172 12.8172 13.0428 13.0428 13.1133 13.1133 13.3559 13.3559 13.4654 13.4654 13.8409 13.8409 13.8705 13.8705 14.6626 14.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1930 ev ! total energy = -634.26182154 Ry Harris-Foulkes estimate = -634.26182154 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -283.35112541 Ry hartree contribution = 187.90743999 Ry xc contribution = -142.28985354 Ry ewald contribution = -396.52751676 Ry smearing contrib. (-TS) = -0.00076582 Ry convergence has been achieved in 12 iterations Writing output data file MnNiGe.save init_run : 2.34s CPU 2.45s WALL ( 1 calls) electrons : 66.02s CPU 66.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 1.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 57.29s CPU 58.08s WALL ( 12 calls) sum_band : 7.98s CPU 8.08s WALL ( 12 calls) v_of_rho : 0.04s 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 : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.25s WALL ( 750 calls) cegterg : 54.30s CPU 54.97s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.90s WALL ( 360 calls) addusdens : 0.27s CPU 0.27s WALL ( 12 calls) Called by *egterg: h_psi : 35.73s CPU 36.17s WALL ( 1330 calls) s_psi : 1.79s CPU 1.81s WALL ( 1330 calls) g_psi : 0.11s CPU 0.10s WALL ( 940 calls) cdiaghg : 11.49s CPU 11.56s WALL ( 1300 calls) cegterg:over : 2.28s CPU 2.40s WALL ( 940 calls) cegterg:upda : 1.81s CPU 1.84s WALL ( 940 calls) cegterg:last : 0.70s CPU 0.68s WALL ( 360 calls) cdiaghg:chol : 0.81s CPU 0.69s WALL ( 1300 calls) cdiaghg:inve : 0.43s CPU 0.44s WALL ( 1300 calls) cdiaghg:para : 0.85s CPU 0.81s WALL ( 2600 calls) Called by h_psi: h_psi:vloc : 30.29s CPU 30.71s WALL ( 1330 calls) h_psi:vnl : 5.26s CPU 5.29s WALL ( 1330 calls) add_vuspsi : 2.77s CPU 2.74s WALL ( 1330 calls) General routines calbec : 3.38s CPU 3.43s WALL ( 1690 calls) fft : 0.05s CPU 0.06s WALL ( 243 calls) fftw : 33.89s CPU 34.47s WALL ( 326000 calls) Parallel routines fft_scatter : 11.46s CPU 11.79s WALL ( 326243 calls) PWSCF : 1m12.10s CPU 1m15.26s WALL This run was terminated on: 18:33:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=