Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:38:58 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 35 35 10 1377 1377 208 Max 36 36 11 1386 1386 213 Sum 1285 1285 367 49689 49689 7537 bravais-lattice index = 14 lattice parameter (alat) = 7.6345 a.u. unit-cell volume = 513.1829 (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)= 7.634493 celldm(2)= 1.000000 celldm(3)= 1.331683 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 1.331683 ) 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 0.750929 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Mn 15.00 54.93800 Mn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 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 ) ( -0.6658416 ) 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 ) ( 0.6658416 ) 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 ) ( -0.6658416 ) 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 ) ( -0.6658416 ) 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 ) ( 0.6658416 ) 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 ) ( 0.6658416 ) 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 ) ( 0.6658416 ) 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 ) ( -0.6658416 ) 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 ) ( 0.6658416 ) 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 ) ( 0.6658416 ) 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 ) ( -0.6658416 ) 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 ) ( -0.6658416 ) 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 0.1501859), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3003717), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1501859), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3003717), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1501859), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3003717), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1501859), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3003717), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1501859), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3003717), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1501859), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3003717), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1501859), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3003717), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1501859), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3003717), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1501859), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3003717), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1501859), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3003717), 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: 49689 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 366, 70) NL pseudopotentials 0.57 Mb ( 183, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1382) G-vector shells 0.00 Mb ( 647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 366, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 204, 2, 70) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 57.99735, renormalised to 58.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.6 secs total energy = -630.92650409 Ry Harris-Foulkes estimate = -634.10022953 Ry estimated scf accuracy < 3.69707669 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.5 secs total energy = -627.33721064 Ry Harris-Foulkes estimate = -651.53517875 Ry estimated scf accuracy < 140.47057010 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-03, avg # of iterations = 4.1 total cpu time spent up to now is 27.9 secs total energy = -633.32467954 Ry Harris-Foulkes estimate = -634.21685594 Ry estimated scf accuracy < 3.83805719 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.5 secs total energy = -633.66812645 Ry Harris-Foulkes estimate = -633.70319073 Ry estimated scf accuracy < 0.13641926 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 3.5 total cpu time spent up to now is 38.7 secs total energy = -633.69679269 Ry Harris-Foulkes estimate = -633.71439948 Ry estimated scf accuracy < 0.13163579 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 43.0 secs total energy = -633.70250252 Ry Harris-Foulkes estimate = -633.71043519 Ry estimated scf accuracy < 0.08625715 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 47.2 secs total energy = -633.70832062 Ry Harris-Foulkes estimate = -633.70873070 Ry estimated scf accuracy < 0.01751275 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 1.3 total cpu time spent up to now is 51.6 secs total energy = -633.70771197 Ry Harris-Foulkes estimate = -633.70840606 Ry estimated scf accuracy < 0.01067163 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.2 total cpu time spent up to now is 55.9 secs total energy = -633.70801128 Ry Harris-Foulkes estimate = -633.70801284 Ry estimated scf accuracy < 0.00009638 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 4.3 total cpu time spent up to now is 62.3 secs total energy = -633.70804471 Ry Harris-Foulkes estimate = -633.70804613 Ry estimated scf accuracy < 0.00002251 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 1.2 total cpu time spent up to now is 66.6 secs total energy = -633.70804174 Ry Harris-Foulkes estimate = -633.70804520 Ry estimated scf accuracy < 0.00002682 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 1.1 total cpu time spent up to now is 70.9 secs total energy = -633.70804347 Ry Harris-Foulkes estimate = -633.70804357 Ry estimated scf accuracy < 0.00000193 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 2.6 total cpu time spent up to now is 75.6 secs total energy = -633.70804361 Ry Harris-Foulkes estimate = -633.70804360 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 3.5 total cpu time spent up to now is 81.2 secs total energy = -633.70804368 Ry Harris-Foulkes estimate = -633.70804367 Ry estimated scf accuracy < 0.00000067 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 1.0 total cpu time spent up to now is 85.5 secs total energy = -633.70804358 Ry Harris-Foulkes estimate = -633.70804369 Ry estimated scf accuracy < 0.00000137 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 1.1 total cpu time spent up to now is 89.7 secs total energy = -633.70804363 Ry Harris-Foulkes estimate = -633.70804363 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-11, avg # of iterations = 1.5 total cpu time spent up to now is 94.1 secs total energy = -633.70804363 Ry Harris-Foulkes estimate = -633.70804363 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 98.4 secs total energy = -633.70804362 Ry Harris-Foulkes estimate = -633.70804363 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 1.2 total cpu time spent up to now is 102.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6197 PWs) bands (ev): -64.9026 -64.9026 -64.8973 -64.8973 -34.7122 -34.7122 -34.7041 -34.7041 -33.5719 -33.5719 -33.5616 -33.5616 -33.4097 -33.4097 -33.4050 -33.4050 2.3027 2.3027 5.7234 5.7234 7.9062 7.9062 9.3904 9.3904 9.3989 9.3989 10.4606 10.4606 10.6254 10.6254 10.6358 10.6358 10.6473 10.6473 10.7004 10.7004 11.0123 11.0123 11.0393 11.0393 12.2295 12.2295 12.3109 12.3109 12.9651 12.9651 13.0929 13.0929 13.1204 13.1204 13.1426 13.1426 13.1539 13.1539 13.4166 13.4166 13.6981 13.6981 13.7516 13.7516 13.8711 13.8711 16.4239 16.4239 16.8870 16.8870 17.1760 17.1760 17.2225 17.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1502 ( 6173 PWs) bands (ev): -64.8991 -64.8991 -64.8970 -64.8970 -34.7114 -34.7114 -34.7049 -34.7049 -33.5710 -33.5710 -33.5625 -33.5625 -33.4092 -33.4092 -33.4053 -33.4053 2.5027 2.5027 5.0612 5.0612 8.5286 8.5286 9.4425 9.4425 9.4523 9.4523 10.2333 10.2333 10.2634 10.2634 10.4815 10.4815 10.9325 10.9325 10.9764 10.9764 11.0211 11.0211 11.0452 11.0452 12.3545 12.3545 12.4167 12.4167 12.7057 12.7057 12.9301 12.9301 13.0007 13.0007 13.0646 13.0646 13.2879 13.2879 13.3176 13.3176 13.6964 13.6964 13.7353 13.7353 14.6785 14.6785 16.1197 16.1197 16.8038 16.8038 17.2125 17.2125 17.2481 17.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7556 0.7556 0.2578 0.2578 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 0.3004 ( 6203 PWs) bands (ev): -64.9009 -64.9009 -64.9001 -64.9001 -34.7095 -34.7095 -34.7069 -34.7069 -33.5684 -33.5684 -33.5652 -33.5652 -33.4080 -33.4080 -33.4066 -33.4066 3.0854 3.0854 3.9902 3.9902 9.5271 9.5271 9.5944 9.5944 9.6101 9.6101 9.8623 9.8623 9.8822 9.8822 10.2886 10.2886 11.0391 11.0391 11.0455 11.0455 11.0633 11.0633 11.0716 11.0716 12.3303 12.3303 12.4945 12.4945 12.6515 12.6515 12.6641 12.6641 12.8546 12.8546 12.9036 12.9036 13.4721 13.4721 13.5043 13.5043 13.6377 13.6377 13.6392 13.6392 15.8065 15.8065 15.9614 15.9614 17.1085 17.1085 17.3278 17.3278 17.3302 17.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6169 PWs) bands (ev): -64.9013 -64.9013 -64.8937 -64.8937 -34.7120 -34.7120 -34.7045 -34.7045 -33.5716 -33.5716 -33.5620 -33.5620 -33.4097 -33.4097 -33.4055 -33.4055 2.4884 2.4884 5.7778 5.7778 8.0335 8.0335 9.3619 9.3619 9.4971 9.4971 9.9591 9.9591 10.6132 10.6132 10.7106 10.7106 10.7420 10.7420 10.8451 10.8451 10.9724 10.9724 11.0490 11.0490 12.1987 12.1987 12.2790 12.2790 12.9142 12.9142 12.9659 12.9659 13.0159 13.0159 13.0404 13.0404 13.0776 13.0776 13.3672 13.3672 13.7369 13.7369 13.7847 13.7847 13.9277 13.9277 15.5274 15.5274 15.9045 15.9045 16.4774 16.4774 17.0476 17.0476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0090 0.0090 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 0.1502 ( 6184 PWs) bands (ev): -64.9005 -64.9005 -64.8968 -64.8968 -34.7113 -34.7113 -34.7053 -34.7053 -33.5708 -33.5708 -33.5629 -33.5629 -33.4093 -33.4093 -33.4059 -33.4059 2.6862 2.6862 5.1758 5.1758 8.4734 8.4734 9.5103 9.5103 9.5468 9.5468 9.8811 9.8811 10.3205 10.3205 10.4543 10.4543 10.9373 10.9373 10.9928 10.9928 11.0674 11.0674 11.0940 11.0940 12.2685 12.2685 12.3650 12.3650 12.7362 12.7362 12.8643 12.8643 12.8990 12.8990 12.9634 12.9634 13.1896 13.1896 13.2366 13.2366 13.6945 13.6945 13.7396 13.7396 14.6882 14.6882 15.5635 15.5635 16.0037 16.0037 16.1192 16.1192 17.0546 17.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9926 0.9926 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 0.3004 ( 6184 PWs) bands (ev): -64.8998 -64.8998 -64.8979 -64.8979 -34.7095 -34.7095 -34.7071 -34.7071 -33.5684 -33.5684 -33.5654 -33.5654 -33.4082 -33.4082 -33.4069 -33.4069 3.2612 3.2612 4.1482 4.1482 9.0973 9.0973 9.5672 9.5672 9.6959 9.6959 9.9069 9.9069 9.9590 9.9590 10.2845 10.2845 11.0413 11.0413 11.0709 11.0709 11.1015 11.1015 11.1312 11.1312 12.3396 12.3396 12.5038 12.5038 12.5932 12.5932 12.6157 12.6157 12.7581 12.7581 12.8151 12.8151 13.3675 13.3675 13.4268 13.4268 13.5651 13.5651 13.6148 13.6148 15.6535 15.6535 15.7924 15.7924 16.1330 16.1330 16.3652 16.3652 16.8319 16.8319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0088 0.0088 0.0001 0.0001 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 0.2887-0.0000 ( 6187 PWs) bands (ev): -64.9019 -64.9019 -64.8952 -64.8952 -34.7115 -34.7115 -34.7056 -34.7056 -33.5709 -33.5709 -33.5633 -33.5633 -33.4099 -33.4099 -33.4067 -33.4067 3.0277 3.0277 5.8602 5.8602 8.4000 8.4000 8.8404 8.8404 9.5253 9.5253 9.7849 9.7849 10.4902 10.4902 10.7309 10.7309 10.8417 10.8417 10.9325 10.9325 11.1261 11.1261 11.1897 11.1897 12.1456 12.1456 12.2186 12.2186 12.5588 12.5588 12.6564 12.6564 12.7678 12.7678 12.8662 12.8662 12.9241 12.9241 13.3022 13.3022 13.8210 13.8210 13.8624 13.8624 13.9066 13.9066 14.0689 14.0689 14.6445 14.6445 16.3821 16.3821 16.4382 16.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5187 0.5187 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 0.1502 ( 6198 PWs) bands (ev): -64.9020 -64.9020 -64.8967 -64.8967 -34.7110 -34.7110 -34.7062 -34.7062 -33.5702 -33.5702 -33.5641 -33.5641 -33.4096 -33.4096 -33.4070 -33.4070 3.2181 3.2181 5.4532 5.4532 8.2633 8.2633 9.0544 9.0544 9.7722 9.7722 9.8256 9.8256 10.2980 10.2980 10.5230 10.5230 10.8251 10.8251 11.0619 11.0619 11.2053 11.2053 11.3129 11.3129 12.0724 12.0724 12.2637 12.2637 12.4704 12.4704 12.6460 12.6460 12.7766 12.7766 12.8643 12.8643 12.9651 12.9651 13.1352 13.1352 13.5967 13.5967 13.7238 13.7238 14.1566 14.1566 14.5607 14.5607 14.8588 14.8588 15.7823 15.7823 17.0532 17.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3004 ( 6195 PWs) bands (ev): -64.9000 -64.9000 -64.8984 -64.8984 -34.7095 -34.7095 -34.7077 -34.7077 -33.5683 -33.5683 -33.5660 -33.5660 -33.4088 -33.4088 -33.4078 -33.4078 3.7667 3.7667 4.5884 4.5884 8.4736 8.4736 8.8794 8.8794 9.9549 9.9549 10.1020 10.1020 10.1859 10.1859 10.2209 10.2209 11.0115 11.0115 11.1349 11.1349 11.2130 11.2130 11.2752 11.2752 12.0944 12.0944 12.2957 12.2957 12.4544 12.4544 12.6016 12.6016 12.7002 12.7002 12.7162 12.7162 13.1391 13.1391 13.1978 13.1978 13.3102 13.3102 13.4638 13.4638 14.4914 14.4914 14.8226 14.8226 15.4413 15.4413 16.2643 16.2643 16.2941 16.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.3741 0.3741 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 0.4330-0.0000 ( 6233 PWs) bands (ev): -64.9033 -64.9033 -64.9004 -64.9004 -34.7108 -34.7108 -34.7070 -34.7070 -33.5699 -33.5699 -33.5650 -33.5650 -33.4102 -33.4102 -33.4081 -33.4081 3.8498 3.8498 5.7034 5.7034 7.8885 7.8885 8.9426 8.9426 9.7034 9.7034 10.1916 10.1916 10.2278 10.2278 10.6231 10.6231 10.8876 10.8876 11.2396 11.2396 11.2523 11.2523 11.3872 11.3872 11.9878 11.9878 12.0444 12.0444 12.2222 12.2222 12.2826 12.2826 12.5877 12.5877 12.7156 12.7156 12.8231 12.8231 13.1710 13.1710 13.2797 13.2797 13.4829 13.4829 13.6312 13.6312 13.9154 13.9154 14.0498 14.0498 15.5533 15.5533 16.1570 16.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8494 0.8494 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 0.1502 ( 6210 PWs) bands (ev): -64.9015 -64.9015 -64.8986 -64.8986 -34.7104 -34.7104 -34.7074 -34.7074 -33.5694 -33.5694 -33.5654 -33.5654 -33.4099 -33.4099 -33.4082 -33.4082 4.0238 4.0238 5.6055 5.6055 7.7011 7.7011 8.6173 8.6173 9.9429 9.9429 10.1684 10.1684 10.2220 10.2220 10.7214 10.7214 10.7542 10.7542 11.1467 11.1467 11.4227 11.4227 11.4875 11.4875 11.8566 11.8566 12.0510 12.0510 12.0987 12.0987 12.3298 12.3298 12.7252 12.7252 12.7684 12.7684 12.8237 12.8237 13.0728 13.0728 13.1011 13.1011 13.4219 13.4219 13.6860 13.6860 14.1473 14.1473 14.2654 14.2654 15.7337 15.7337 16.7852 16.7852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.3004 ( 6196 PWs) bands (ev): -64.9000 -64.9000 -64.8982 -64.8982 -34.7095 -34.7095 -34.7083 -34.7083 -33.5682 -33.5682 -33.5667 -33.5667 -33.4093 -33.4093 -33.4087 -33.4087 4.5094 4.5094 5.1550 5.1550 7.6875 7.6875 8.1285 8.1285 9.9546 9.9546 10.2627 10.2627 10.3059 10.3059 10.4710 10.4710 10.9853 10.9853 11.2127 11.2127 11.3574 11.3574 11.3923 11.3923 11.7955 11.7955 11.9369 11.9369 12.2455 12.2455 12.3772 12.3772 12.7721 12.7721 12.8046 12.8046 12.9079 12.9079 13.0141 13.0141 13.0383 13.0383 13.1544 13.1544 13.8836 13.8836 14.0864 14.0864 14.9541 14.9541 15.8591 15.8591 16.6746 16.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 6224 PWs) bands (ev): -64.9011 -64.9011 -64.9009 -64.9009 -34.7103 -34.7103 -34.7078 -34.7078 -33.5691 -33.5691 -33.5659 -33.5659 -33.4100 -33.4100 -33.4087 -33.4087 4.5669 4.5669 5.2363 5.2363 7.5103 7.5103 9.3701 9.3701 9.9281 9.9281 10.1353 10.1353 10.2501 10.2501 10.4919 10.4919 10.8079 10.8079 11.3006 11.3006 11.4765 11.4765 11.6145 11.6145 11.6524 11.6524 11.7958 11.7958 12.1676 12.1676 12.2578 12.2578 12.5646 12.5646 12.7112 12.7112 12.8672 12.8672 12.9922 12.9922 13.0475 13.0475 13.1722 13.1722 13.2759 13.2759 13.9412 13.9412 14.1094 14.1094 15.2952 15.2952 15.9896 15.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8820 0.8820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1502 ( 6210 PWs) bands (ev): -64.9004 -64.9004 -64.8998 -64.8998 -34.7100 -34.7100 -34.7080 -34.7080 -33.5688 -33.5688 -33.5662 -33.5662 -33.4099 -33.4099 -33.4088 -33.4088 4.7107 4.7107 5.3200 5.3200 7.3755 7.3755 8.6336 8.6336 9.7055 9.7055 10.4507 10.4507 10.5021 10.5021 10.6156 10.6156 10.7226 10.7226 11.2231 11.2231 11.5251 11.5251 11.5986 11.5986 11.6874 11.6874 11.8202 11.8202 12.0680 12.0680 12.1748 12.1748 12.6553 12.6553 12.7452 12.7452 12.8771 12.8771 12.9916 12.9916 13.0063 13.0063 13.0325 13.0325 13.5041 13.5041 14.0038 14.0038 14.1719 14.1719 15.9604 15.9604 16.4644 16.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.3004 ( 6220 PWs) bands (ev): -64.9012 -64.9012 -64.9005 -64.9005 -34.7094 -34.7094 -34.7087 -34.7087 -33.5681 -33.5681 -33.5670 -33.5670 -33.4095 -33.4095 -33.4092 -33.4092 5.0734 5.0734 5.3718 5.3718 7.2412 7.2412 7.7083 7.7083 9.8356 9.8356 10.2646 10.2646 10.5187 10.5187 10.5880 10.5880 11.0202 11.0202 11.2529 11.2529 11.3819 11.3819 11.4365 11.4365 11.6712 11.6712 11.8117 11.8117 12.1176 12.1176 12.2367 12.2367 12.7978 12.7978 12.8149 12.8149 12.8539 12.8539 12.9022 12.9022 12.9817 12.9817 13.0130 13.0130 13.6692 13.6692 13.8354 13.8354 14.8249 14.8249 15.7272 15.7272 16.9329 16.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2165-0.0000 ( 6191 PWs) bands (ev): -64.9015 -64.9015 -64.8962 -64.8962 -34.7117 -34.7117 -34.7053 -34.7053 -33.5711 -33.5711 -33.5629 -33.5629 -33.4099 -33.4099 -33.4063 -33.4063 2.8512 2.8512 5.8491 5.8491 8.2813 8.2813 9.2852 9.2852 9.3571 9.3571 9.6757 9.6757 10.5446 10.5446 10.6134 10.6134 10.8526 10.8526 10.9893 10.9893 11.0255 11.0255 11.1533 11.1533 12.1494 12.1494 12.2439 12.2439 12.6804 12.6804 12.7752 12.7752 12.8182 12.8182 12.9177 12.9177 12.9821 12.9821 13.3121 13.3121 13.7096 13.7096 13.8923 13.8923 13.9611 13.9611 14.5911 14.5911 14.6733 14.6733 16.4723 16.4723 16.9761 16.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3421 0.3421 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 0.1502 ( 6197 PWs) bands (ev): -64.9017 -64.9017 -64.8971 -64.8971 -34.7111 -34.7111 -34.7059 -34.7059 -33.5704 -33.5704 -33.5637 -33.5637 -33.4096 -33.4096 -33.4067 -33.4067 3.0441 3.0441 5.3740 5.3740 8.3631 8.3631 9.3451 9.3451 9.6416 9.6416 9.7038 9.7038 10.3561 10.3561 10.4006 10.4006 10.8805 10.8805 11.0557 11.0557 11.1418 11.1418 11.2599 11.2599 12.1006 12.1006 12.3236 12.3236 12.5805 12.5805 12.7133 12.7133 12.8067 12.8067 12.8930 12.8930 13.0354 13.0354 13.1528 13.1528 13.6165 13.6165 13.7558 13.7558 14.6401 14.6401 14.6910 14.6910 14.7864 14.7864 15.9409 15.9409 16.6560 16.6560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3004 ( 6193 PWs) bands (ev): -64.8997 -64.8997 -64.8986 -64.8986 -34.7095 -34.7095 -34.7075 -34.7075 -33.5684 -33.5684 -33.5658 -33.5658 -33.4087 -33.4087 -33.4075 -33.4075 3.6022 3.6022 4.4481 4.4481 8.6897 8.6897 9.1165 9.1165 9.8249 9.8249 10.0527 10.0527 10.1024 10.1024 10.2317 10.2317 11.0286 11.0286 11.1173 11.1173 11.1745 11.1745 11.2356 11.2356 12.1610 12.1610 12.3746 12.3746 12.5084 12.5084 12.6037 12.6037 12.7092 12.7092 12.7521 12.7521 13.1952 13.1952 13.2688 13.2688 13.3855 13.3855 13.5243 13.5243 15.0046 15.0046 15.0662 15.0662 15.5573 15.5573 15.5921 15.5921 16.3563 16.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9265 0.9265 0.0024 0.0024 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 0.3608-0.0000 ( 6197 PWs) bands (ev): -64.9014 -64.9014 -64.8968 -64.8968 -34.7111 -34.7111 -34.7065 -34.7065 -33.5702 -33.5702 -33.5644 -33.5644 -33.4101 -33.4101 -33.4076 -33.4076 3.5357 3.5357 5.8383 5.8383 8.3993 8.3993 8.7475 8.7475 9.2982 9.2982 9.9045 9.9045 10.3863 10.3863 10.6632 10.6632 11.0095 11.0095 11.0483 11.0483 11.2548 11.2548 11.3351 11.3351 12.0742 12.0742 12.1301 12.1301 12.2295 12.2295 12.5038 12.5038 12.5787 12.5787 12.8114 12.8114 12.8852 12.8852 13.2735 13.2735 13.4843 13.4843 13.6167 13.6167 13.6931 13.6931 13.8307 13.8307 14.2135 14.2135 15.9792 15.9792 16.2328 16.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8991 0.8991 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 0.3608 0.1502 ( 6207 PWs) bands (ev): -64.9011 -64.9011 -64.8987 -64.8987 -34.7107 -34.7107 -34.7070 -34.7070 -33.5697 -33.5697 -33.5650 -33.5650 -33.4098 -33.4098 -33.4078 -33.4078 3.7172 3.7172 5.6147 5.6147 8.1152 8.1152 8.6468 8.6468 9.8242 9.8242 9.8606 9.8606 10.2359 10.2359 10.4950 10.4950 10.9943 10.9943 11.1056 11.1056 11.3228 11.3228 11.4441 11.4441 11.9039 11.9039 12.0520 12.0520 12.2714 12.2714 12.5217 12.5217 12.6803 12.6803 12.8388 12.8388 12.8959 12.8959 13.0895 13.0895 13.3019 13.3019 13.5017 13.5017 13.8574 13.8574 14.1913 14.1913 14.4467 14.4467 15.5886 15.5886 16.2097 16.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5243 0.5243 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 0.3004 ( 6189 PWs) bands (ev): -64.8990 -64.8990 -64.8983 -64.8983 -34.7095 -34.7095 -34.7081 -34.7081 -33.5682 -33.5682 -33.5664 -33.5664 -33.4092 -33.4092 -33.4084 -33.4084 4.2327 4.2327 4.9653 4.9653 8.1150 8.1150 8.4628 8.4628 9.8122 9.8122 10.1082 10.1082 10.2241 10.2241 10.2569 10.2569 11.0812 11.0812 11.1884 11.1884 11.3000 11.3000 11.3789 11.3789 11.8454 11.8454 11.9733 11.9733 12.3861 12.3861 12.5056 12.5056 12.7692 12.7692 12.7859 12.7859 12.9511 12.9511 13.0637 13.0637 13.1463 13.1463 13.2478 13.2478 14.1783 14.1783 14.4698 14.4698 14.7572 14.7572 15.3061 15.3061 16.6844 16.6844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9833 0.9833 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 ( 6210 PWs) bands (ev): -64.9011 -64.9011 -64.8990 -64.8990 -34.7103 -34.7103 -34.7078 -34.7078 -33.5691 -33.5691 -33.5659 -33.5659 -33.4100 -33.4100 -33.4086 -33.4086 4.4014 4.4014 5.4756 5.4756 7.6544 7.6544 9.3243 9.3243 9.5706 9.5706 9.9420 9.9420 10.0716 10.0716 10.7865 10.7865 11.0365 11.0365 11.2005 11.2005 11.3495 11.3495 11.5303 11.5303 11.7234 11.7234 11.9579 11.9579 12.2301 12.2301 12.3396 12.3396 12.4805 12.4805 12.6593 12.6593 12.8046 12.8046 12.9970 12.9970 13.1391 13.1391 13.2592 13.2592 13.3079 13.3079 13.6755 13.6755 14.4048 14.4048 15.3961 15.3961 15.9053 15.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9623 0.9623 0.4157 0.4157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1502 ( 6205 PWs) bands (ev): -64.9006 -64.9006 -64.8988 -64.8988 -34.7101 -34.7101 -34.7080 -34.7080 -33.5688 -33.5688 -33.5662 -33.5662 -33.4099 -33.4099 -33.4087 -33.4087 4.5567 4.5567 5.5071 5.5071 7.5656 7.5656 8.6437 8.6437 9.5207 9.5207 10.1137 10.1137 10.2834 10.2834 10.5842 10.5842 11.0570 11.0570 11.2026 11.2026 11.4804 11.4804 11.5496 11.5496 11.6891 11.6891 11.8358 11.8358 12.2203 12.2203 12.2709 12.2709 12.5984 12.5984 12.7304 12.7304 12.8262 12.8262 12.9773 12.9773 13.0574 13.0574 13.1532 13.1532 13.5594 13.5594 13.8931 13.8931 14.2914 14.2914 15.6481 15.6481 16.0486 16.0486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5052 0.3004 ( 6203 PWs) bands (ev): -64.9000 -64.9000 -64.8989 -64.8989 -34.7094 -34.7094 -34.7086 -34.7086 -33.5680 -33.5680 -33.5670 -33.5670 -33.4096 -33.4096 -33.4091 -33.4091 4.9659 4.9659 5.3947 5.3947 7.4956 7.4956 7.9223 7.9223 9.5396 9.5396 10.0022 10.0022 10.3820 10.3820 10.3923 10.3923 11.1926 11.1926 11.2668 11.2668 11.4196 11.4196 11.4877 11.4877 11.6541 11.6541 11.7080 11.7080 12.2556 12.2556 12.3350 12.3350 12.6946 12.6946 12.7924 12.7924 12.8236 12.8236 12.8845 12.8845 13.1023 13.1023 13.1520 13.1520 13.7653 13.7653 13.9693 13.9693 14.5640 14.5640 15.1781 15.1781 17.1505 17.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330-0.0000 ( 6223 PWs) bands (ev): -64.9018 -64.9018 -64.9004 -64.9004 -34.7103 -34.7103 -34.7078 -34.7078 -33.5692 -33.5692 -33.5659 -33.5659 -33.4101 -33.4101 -33.4086 -33.4086 4.2889 4.2889 5.6618 5.6618 7.8916 7.8916 9.0461 9.0461 9.2874 9.2874 9.7647 9.7647 10.2604 10.2604 10.8987 10.8987 10.9680 10.9680 11.1093 11.1093 11.4251 11.4251 11.5438 11.5438 11.7485 11.7485 11.9925 11.9925 12.2802 12.2802 12.3607 12.3607 12.4432 12.4432 12.6880 12.6880 12.8594 12.8594 12.9871 12.9871 13.1401 13.1401 13.2398 13.2398 13.3866 13.3866 13.5236 13.5236 14.5918 14.5918 15.6665 15.6665 15.8001 15.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1502 ( 6211 PWs) bands (ev): -64.9006 -64.9006 -64.8997 -64.8997 -34.7101 -34.7101 -34.7080 -34.7080 -33.5689 -33.5689 -33.5662 -33.5662 -33.4099 -33.4099 -33.4087 -33.4087 4.4502 4.4502 5.6390 5.6390 7.9935 7.9935 8.3337 8.3337 9.4456 9.4456 9.8178 9.8178 10.3085 10.3085 10.4416 10.4416 11.1519 11.1519 11.2251 11.2251 11.4636 11.4636 11.5290 11.5290 11.7107 11.7107 11.8302 11.8302 12.3109 12.3109 12.3752 12.3752 12.5196 12.5196 12.7570 12.7570 12.8734 12.8734 12.9523 12.9523 13.1229 13.1229 13.1573 13.1573 13.6502 13.6502 13.7235 13.7235 14.5077 14.5077 15.1357 15.1357 16.0448 16.0448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330 0.3004 ( 6198 PWs) bands (ev): -64.8991 -64.8991 -64.8990 -64.8990 -34.7094 -34.7094 -34.7086 -34.7086 -33.5680 -33.5680 -33.5670 -33.5670 -33.4096 -33.4096 -33.4090 -33.4090 4.8853 4.8853 5.3937 5.3937 7.9503 7.9503 8.0694 8.0694 9.1740 9.1740 9.5770 9.5770 10.3339 10.3339 10.3577 10.3577 11.2422 11.2422 11.2949 11.2949 11.4049 11.4049 11.4934 11.4934 11.6375 11.6375 11.7112 11.7112 12.3609 12.3609 12.4325 12.4325 12.6369 12.6369 12.7871 12.7871 12.8165 12.8165 12.8451 12.8451 13.1830 13.1830 13.2336 13.2336 13.9392 13.9392 14.1132 14.1132 14.3586 14.3586 14.6873 14.6873 17.2256 17.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9940 0.9940 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 ( 6235 PWs) bands (ev): -64.9026 -64.9026 -64.9016 -64.9016 -34.7097 -34.7097 -34.7086 -34.7086 -33.5683 -33.5683 -33.5670 -33.5670 -33.4100 -33.4100 -33.4092 -33.4092 4.9296 4.9296 5.3169 5.3169 7.5275 7.5275 9.2185 9.2185 9.4737 9.4737 9.8299 9.8299 10.0028 10.0028 10.6082 10.6082 11.1766 11.1766 11.2028 11.2028 11.4881 11.4881 11.6503 11.6503 11.7483 11.7483 11.9088 11.9088 12.3152 12.3152 12.3788 12.3788 12.4204 12.4204 12.5665 12.5665 12.6743 12.6743 12.8853 12.8853 13.0676 13.0676 13.0959 13.0959 13.2236 13.2236 13.4270 13.4270 14.8539 14.8539 15.3944 15.3944 15.4656 15.4656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1502 ( 6203 PWs) bands (ev): -64.9002 -64.9002 -64.8988 -64.8988 -34.7096 -34.7096 -34.7087 -34.7087 -33.5681 -33.5681 -33.5670 -33.5670 -33.4099 -33.4099 -33.4092 -33.4092 5.0552 5.0552 5.3998 5.3998 7.6414 7.6414 8.8234 8.8234 8.8748 8.8748 9.8916 9.8916 10.2149 10.2149 10.3683 10.3683 11.1994 11.1994 11.3041 11.3041 11.4952 11.4952 11.5956 11.5956 11.7097 11.7097 11.8439 11.8439 12.2948 12.2948 12.3415 12.3415 12.4552 12.4552 12.6948 12.6948 12.7644 12.7644 12.8473 12.8473 13.1286 13.1286 13.2090 13.2090 13.4245 13.4245 13.5488 13.5488 14.5316 14.5316 14.9800 14.9800 16.2168 16.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3004 ( 6201 PWs) bands (ev): -64.9000 -64.9000 -64.8984 -64.8984 -34.7093 -34.7093 -34.7089 -34.7089 -33.5678 -33.5678 -33.5673 -33.5673 -33.4098 -33.4098 -33.4093 -33.4093 5.3440 5.3440 5.5053 5.5053 7.7989 7.7989 8.1317 8.1317 8.6669 8.6669 9.2359 9.2359 10.3822 10.3822 10.4044 10.4044 11.2684 11.2684 11.3291 11.3291 11.4477 11.4477 11.4873 11.4873 11.6428 11.6428 11.7567 11.7567 12.3121 12.3121 12.3737 12.3737 12.5281 12.5281 12.6532 12.6532 12.8309 12.8309 12.8531 12.8531 13.3373 13.3373 13.3684 13.3684 13.6657 13.6657 13.7729 13.7729 14.3319 14.3319 14.5683 14.5683 17.7205 17.7205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0758 0.0758 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3032 ev ! total energy = -633.70804362 Ry Harris-Foulkes estimate = -633.70804362 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.93560805 Ry hartree contribution = 175.64969337 Ry xc contribution = -141.35561885 Ry ewald contribution = -411.06610800 Ry smearing contrib. (-TS) = -0.00040209 Ry convergence has been achieved in 19 iterations Writing output data file MnSiNi.save init_run : 2.15s CPU 2.23s WALL ( 1 calls) electrons : 97.18s CPU 98.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 1.92s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 81.25s CPU 82.30s WALL ( 19 calls) sum_band : 14.26s CPU 14.39s WALL ( 19 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 20 calls) v_h : 0.00s CPU 0.01s WALL ( 20 calls) v_xc : 0.05s CPU 0.05s WALL ( 20 calls) newd : 1.64s CPU 1.65s WALL ( 20 calls) mix_rho : 0.04s CPU 0.05s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.42s WALL ( 1170 calls) cegterg : 75.17s CPU 75.96s WALL ( 570 calls) Called by sum_band: sum_band:bec : 2.52s CPU 2.58s WALL ( 570 calls) addusdens : 0.68s CPU 0.69s WALL ( 19 calls) Called by *egterg: h_psi : 51.02s CPU 51.64s WALL ( 1787 calls) s_psi : 3.77s CPU 3.79s WALL ( 1787 calls) g_psi : 0.14s CPU 0.12s WALL ( 1187 calls) cdiaghg : 13.54s CPU 13.70s WALL ( 1757 calls) cegterg:over : 2.84s CPU 2.84s WALL ( 1187 calls) cegterg:upda : 1.94s CPU 1.98s WALL ( 1187 calls) cegterg:last : 0.93s CPU 0.92s WALL ( 572 calls) cdiaghg:chol : 0.81s CPU 0.82s WALL ( 1757 calls) cdiaghg:inve : 0.49s CPU 0.49s WALL ( 1757 calls) cdiaghg:para : 0.82s CPU 0.91s WALL ( 3514 calls) Called by h_psi: h_psi:vloc : 41.68s CPU 42.38s WALL ( 1787 calls) h_psi:vnl : 9.15s CPU 9.09s WALL ( 1787 calls) add_vuspsi : 5.17s CPU 5.10s WALL ( 1787 calls) General routines calbec : 5.77s CPU 5.62s WALL ( 2357 calls) fft : 0.08s CPU 0.09s WALL ( 376 calls) fftw : 47.82s CPU 48.59s WALL ( 464324 calls) Parallel routines fft_scatter : 16.39s CPU 16.59s WALL ( 464700 calls) PWSCF : 1m43.34s CPU 1m46.61s WALL This run was terminated on: 20:40:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=