Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:19 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 25 18 5 831 494 79 Max 26 19 6 838 510 86 Sum 913 649 199 30049 18005 2933 bravais-lattice index = 14 lattice parameter (alat) = 7.4776 a.u. unit-cell volume = 489.9340 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 7.477646 celldm(2)= 1.000000 celldm(3)= 1.353045 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 1.353045 ) 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 0.739074 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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. # 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 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 ) ( -0.6765226 ) 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 ) ( 0.6765226 ) 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 ) ( -0.6765226 ) 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 ) ( -0.6765226 ) 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 ) ( 0.6765226 ) 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 ) ( 0.6765226 ) 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 ) ( 0.6765226 ) 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 ) ( -0.6765226 ) 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 ) ( 0.6765226 ) 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 ) ( 0.6765226 ) 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 ) ( -0.6765226 ) 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 ) ( -0.6765226 ) 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 0.1478147), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2956294), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1478147), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2956294), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1478147), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2956294), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1478147), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2956294), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1478147), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2956294), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1478147), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2956294), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1478147), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2956294), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1478147), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2956294), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1478147), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2956294), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1478147), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2956294), 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: 30049 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 18005 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 146, 40) NL pseudopotentials 0.15 Mb ( 73, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 835) G-vector shells 0.00 Mb ( 399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 146, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 31.99906, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 4.6 secs total energy = -256.87888954 Ry Harris-Foulkes estimate = -258.53489284 Ry estimated scf accuracy < 1.92046938 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.9 total cpu time spent up to now is 7.4 secs total energy = -252.87623446 Ry Harris-Foulkes estimate = -263.53373513 Ry estimated scf accuracy < 53.74538836 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 3.9 total cpu time spent up to now is 10.0 secs total energy = -258.25636913 Ry Harris-Foulkes estimate = -258.27788106 Ry estimated scf accuracy < 0.12436876 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 1.2 total cpu time spent up to now is 11.4 secs total energy = -258.25916447 Ry Harris-Foulkes estimate = -258.26367366 Ry estimated scf accuracy < 0.02091190 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-05, avg # of iterations = 1.9 total cpu time spent up to now is 12.8 secs total energy = -258.26150630 Ry Harris-Foulkes estimate = -258.26158002 Ry estimated scf accuracy < 0.00021448 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 4.2 total cpu time spent up to now is 15.5 secs total energy = -258.26182466 Ry Harris-Foulkes estimate = -258.26190111 Ry estimated scf accuracy < 0.00027568 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 1.7 total cpu time spent up to now is 17.0 secs total energy = -258.26185886 Ry Harris-Foulkes estimate = -258.26186024 Ry estimated scf accuracy < 0.00000334 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 19.0 secs total energy = -258.26186085 Ry Harris-Foulkes estimate = -258.26186181 Ry estimated scf accuracy < 0.00000474 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 20.3 secs total energy = -258.26186119 Ry Harris-Foulkes estimate = -258.26186122 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 3.1 total cpu time spent up to now is 22.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2223 PWs) bands (ev): -3.2351 -3.2351 -0.0615 -0.0615 4.0353 4.0353 6.6506 6.6506 6.8952 6.8952 8.1657 8.1657 8.6963 8.6963 8.6979 8.6979 8.9944 8.9944 9.1295 9.1295 9.6669 9.6669 9.7783 9.7783 9.8594 9.8594 10.3887 10.3887 10.8686 10.8686 12.3799 12.3799 12.4497 12.4497 12.6326 12.6326 13.3019 13.3019 14.7438 14.7438 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 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 0.1478 ( 2259 PWs) bands (ev): -3.0487 -3.0487 -0.6353 -0.6353 4.8660 4.8660 6.7913 6.7913 7.0252 7.0252 8.2517 8.2517 8.5141 8.5141 8.6023 8.6023 8.7750 8.7750 8.8119 8.8119 9.5176 9.5176 9.5735 9.5735 10.4227 10.4227 10.5674 10.5674 10.9794 10.9794 11.4858 11.4858 12.2974 12.2974 12.5726 12.5726 13.7214 13.7214 15.2609 15.2609 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 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 0.2956 ( 2253 PWs) bands (ev): -2.5017 -2.5017 -1.6433 -1.6433 6.5367 6.5367 7.2270 7.2270 7.4004 7.4004 7.7074 7.7074 7.9710 7.9710 8.1395 8.1395 8.9856 8.9856 8.9993 8.9993 9.2682 9.2682 9.2787 9.2787 9.9505 9.9505 10.0118 10.0118 11.4200 11.4200 11.7702 11.7702 11.9985 11.9985 12.3259 12.3259 14.6946 14.6946 15.5182 15.5182 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 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 ( 2253 PWs) bands (ev): -3.0676 -3.0676 -0.0517 -0.0517 4.2351 4.2351 6.5427 6.5427 6.8571 6.8571 7.8423 7.8423 8.4085 8.4085 8.4839 8.4839 8.7990 8.7990 9.1183 9.1183 9.4533 9.4533 9.7764 9.7764 9.8483 9.8483 9.9976 9.9976 10.8148 10.8148 11.7549 11.7549 12.3533 12.3533 12.7299 12.7299 14.4243 14.4243 15.5366 15.5366 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 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 0.1478 ( 2258 PWs) bands (ev): -2.8852 -2.8852 -0.5713 -0.5713 4.9069 4.9069 6.7426 6.7426 7.0066 7.0066 7.7333 7.7333 8.2675 8.2675 8.3330 8.3330 8.7496 8.7496 8.9469 8.9469 9.4688 9.4688 9.5403 9.5403 10.1367 10.1367 10.5302 10.5302 10.5940 10.5940 11.4326 11.4326 12.0319 12.0319 12.5028 12.5028 14.6757 14.6757 15.3185 15.3185 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 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 0.2956 ( 2261 PWs) bands (ev): -2.3517 -2.3517 -1.5225 -1.5225 6.1116 6.1116 7.0689 7.0689 7.2399 7.2399 7.5803 7.5803 7.8001 7.8001 8.2230 8.2230 8.9417 8.9417 9.0294 9.0294 9.2348 9.2348 9.2797 9.2797 10.0996 10.0996 10.2642 10.2642 10.9501 10.9501 11.3126 11.3126 11.6036 11.6036 12.0117 12.0117 14.9958 14.9958 15.2979 15.2979 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 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 ( 2243 PWs) bands (ev): -2.5865 -2.5865 -0.0791 -0.0791 4.8083 4.8083 5.8181 5.8181 6.8095 6.8095 6.9950 6.9950 7.9818 7.9818 8.2749 8.2749 8.3500 8.3500 9.2101 9.2101 9.2495 9.2495 9.6180 9.6180 9.7562 9.7562 9.8452 9.8452 10.5746 10.5746 10.9573 10.9573 12.1130 12.1130 12.9466 12.9466 14.4581 14.4581 15.8530 15.8530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1478 ( 2257 PWs) bands (ev): -2.4180 -2.4180 -0.4441 -0.4441 4.8688 4.8688 6.2197 6.2197 6.8211 6.8211 7.0774 7.0774 7.8883 7.8883 8.1252 8.1252 8.5683 8.5683 9.1042 9.1042 9.3027 9.3027 9.4820 9.4820 9.8004 9.8004 10.1850 10.1850 10.4653 10.4653 10.6622 10.6622 12.1254 12.1254 12.5286 12.5286 14.5094 14.5094 14.8708 14.8708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2956 ( 2251 PWs) bands (ev): -1.9325 -1.9325 -1.2066 -1.2066 5.2416 5.2416 5.8569 5.8569 7.2076 7.2076 7.5803 7.5803 7.7990 7.7990 8.1532 8.1532 8.8416 8.8416 9.0976 9.0976 9.1866 9.1866 9.2979 9.2979 9.9495 9.9495 10.1903 10.1903 10.5638 10.5638 10.8260 10.8260 11.3956 11.3956 11.6674 11.6674 14.3546 14.3546 14.9345 14.9345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2266 PWs) bands (ev): -1.8787 -1.8787 -0.3006 -0.3006 4.6517 4.6517 5.7162 5.7162 6.5971 6.5971 7.0298 7.0298 7.4964 7.4964 7.7878 7.7878 8.1585 8.1585 9.1373 9.1373 9.3119 9.3119 9.3428 9.3428 9.7318 9.7318 9.8338 9.8338 9.9791 9.9791 10.4129 10.4129 11.6981 11.6981 13.1318 13.1318 14.1450 14.1450 15.4276 15.4276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1478 ( 2257 PWs) bands (ev): -1.7425 -1.7425 -0.4542 -0.4542 4.3497 4.3497 5.5365 5.5365 6.8484 6.8484 7.1587 7.1587 7.5093 7.5093 7.8993 7.8993 8.4108 8.4108 9.1445 9.1445 9.2511 9.2511 9.4052 9.4052 9.6863 9.6863 9.8528 9.8528 9.9741 9.9741 10.5149 10.5149 12.0113 12.0113 12.3988 12.3988 13.9698 13.9698 14.4116 14.4116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2956 ( 2237 PWs) bands (ev): -1.3675 -1.3675 -0.8696 -0.8696 4.3121 4.3121 4.8090 4.8090 7.1775 7.1775 7.3602 7.3602 7.7199 7.7199 8.0631 8.0631 8.8301 8.8301 9.1470 9.1470 9.2684 9.2684 9.3468 9.3468 9.5900 9.5900 9.6852 9.6852 10.4341 10.4341 10.9241 10.9241 11.2398 11.2398 11.8527 11.8527 13.9933 13.9933 14.7974 14.7974 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 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2278 PWs) bands (ev): -1.3260 -1.3260 -0.6476 -0.6476 4.2009 4.2009 6.3195 6.3195 6.8141 6.8141 6.9521 6.9521 7.2541 7.2541 7.2764 7.2764 8.0799 8.0799 9.0776 9.0776 9.2248 9.2248 9.3650 9.3650 9.5693 9.5693 9.7415 9.7415 9.8324 9.8324 10.2490 10.2490 11.5709 11.5709 13.2050 13.2050 14.0738 14.0738 15.1240 15.1240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1478 ( 2266 PWs) bands (ev): -1.2351 -1.2351 -0.6672 -0.6672 3.9890 3.9890 5.3916 5.3916 6.9050 6.9050 7.2186 7.2186 7.3123 7.3123 7.8629 7.8629 8.3518 8.3518 9.1265 9.1265 9.2582 9.2582 9.3873 9.3873 9.5646 9.5646 9.6763 9.6763 9.9075 9.9075 10.4674 10.4674 11.8683 11.8683 12.3255 12.3255 13.7887 13.7887 14.2778 14.2778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2956 ( 2244 PWs) bands (ev): -1.0089 -1.0089 -0.7792 -0.7792 3.8921 3.8921 4.3736 4.3736 7.1928 7.1928 7.2381 7.2381 7.6246 7.6246 8.0067 8.0067 8.8922 8.8922 9.2230 9.2230 9.3291 9.3291 9.3756 9.3756 9.4127 9.4127 9.5154 9.5154 10.2887 10.2887 11.0840 11.0840 11.1490 11.1490 11.9790 11.9790 13.8959 13.8959 14.7349 14.7349 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 0.9976 0.9976 0.7797 0.7797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2251 PWs) bands (ev): -2.7429 -2.7429 -0.0576 -0.0576 4.6231 4.6231 6.3126 6.3126 6.6022 6.6022 7.0920 7.0920 7.9934 7.9934 8.4036 8.4036 8.4844 8.4844 9.1862 9.1862 9.2827 9.2827 9.7492 9.7492 9.7639 9.7639 9.8625 9.8625 10.6888 10.6888 11.6433 11.6433 12.0372 12.0372 12.3426 12.3426 15.3967 15.3967 15.5715 15.5715 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 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 0.1478 ( 2250 PWs) bands (ev): -2.5694 -2.5694 -0.4736 -0.4736 4.9378 4.9378 6.5861 6.5861 6.7793 6.7793 7.0285 7.0285 7.9003 7.9003 8.1938 8.1938 8.7193 8.7193 9.0406 9.0406 9.3471 9.3471 9.5062 9.5062 9.8499 9.8499 10.2134 10.2134 10.5983 10.5983 11.2460 11.2460 11.4646 11.4646 12.7075 12.7075 15.2535 15.2535 15.3505 15.3505 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2956 ( 2257 PWs) bands (ev): -2.0664 -2.0664 -1.3029 -1.3029 5.5505 5.5505 6.2251 6.2251 7.1163 7.1163 7.5632 7.5632 7.7955 7.7955 8.1767 8.1767 8.9464 8.9464 9.0242 9.0242 9.2071 9.2071 9.2823 9.2823 10.1622 10.1622 10.2418 10.2418 10.5351 10.5351 10.7294 10.7294 11.2011 11.2011 12.0779 12.0779 15.1551 15.1551 15.3928 15.3928 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 0.0712 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2251 PWs) bands (ev): -2.1432 -2.1432 -0.1653 -0.1653 5.1469 5.1469 5.4220 5.4220 6.2512 6.2512 6.8366 6.8366 7.6368 7.6368 8.0033 8.0033 8.4210 8.4210 9.1869 9.1869 9.3120 9.3120 9.5103 9.5103 9.7457 9.7457 9.8351 9.8351 10.3270 10.3270 10.9400 10.9400 11.7166 11.7166 12.1423 12.1423 14.4467 14.4467 14.9795 14.9795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1478 ( 2248 PWs) bands (ev): -1.9923 -1.9923 -0.4016 -0.4016 4.7818 4.7818 5.5367 5.5367 6.6281 6.6281 7.0393 7.0393 7.5231 7.5231 7.9923 7.9923 8.6144 8.6144 9.1573 9.1573 9.2475 9.2475 9.4537 9.4537 9.7143 9.7143 9.9856 9.9856 10.1787 10.1787 10.7661 10.7661 11.3305 11.3305 12.5765 12.5765 14.7451 14.7451 15.3319 15.3319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2956 ( 2249 PWs) bands (ev): -1.5667 -1.5667 -0.9656 -0.9656 4.7975 4.7975 5.2094 5.2094 6.7732 6.7732 7.1868 7.1868 7.9053 7.9053 8.0721 8.0721 8.9110 8.9110 9.0849 9.0849 9.2469 9.2469 9.3290 9.3290 9.7106 9.7106 9.8976 9.8976 10.1726 10.1726 10.5474 10.5474 11.3309 11.3309 12.4723 12.4723 14.7691 14.7691 15.4240 15.4240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2261 PWs) bands (ev): -1.4323 -1.4323 -0.4972 -0.4972 4.2808 4.2808 6.0940 6.0940 6.4959 6.4959 6.6832 6.6832 7.2973 7.2973 7.5156 7.5156 8.4464 8.4464 9.1321 9.1321 9.2988 9.2988 9.4246 9.4246 9.6816 9.6816 9.7623 9.7623 9.8303 9.8303 10.4626 10.4626 11.3687 11.3687 12.1921 12.1921 14.0137 14.0137 14.6805 14.6805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1478 ( 2249 PWs) bands (ev): -1.3280 -1.3280 -0.5536 -0.5536 4.1596 4.1596 5.4066 5.4066 6.3056 6.3056 7.1739 7.1739 7.3642 7.3642 7.8577 7.8577 8.5862 8.5862 9.1482 9.1482 9.2656 9.2656 9.4499 9.4499 9.6375 9.6375 9.6994 9.6994 9.8734 9.8734 10.7413 10.7413 11.1554 11.1554 12.1777 12.1777 14.6970 14.6970 14.9308 14.9308 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 0.6874 0.6874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2956 ( 2246 PWs) bands (ev): -1.0583 -1.0583 -0.7510 -0.7510 4.1325 4.1325 4.5801 4.5801 6.4637 6.4637 6.9054 6.9054 7.8552 7.8552 8.0166 8.0166 8.9349 8.9349 9.1802 9.1802 9.2986 9.2986 9.4075 9.4075 9.4921 9.4921 9.5517 9.5517 10.0652 10.0652 10.4676 10.4676 11.6681 11.6681 12.7159 12.7159 14.4608 14.4608 15.2704 15.2704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2264 PWs) bands (ev): -1.5124 -1.5124 -0.3716 -0.3716 4.3988 4.3988 5.7714 5.7714 6.2565 6.2565 6.5242 6.5242 7.4906 7.4906 7.7134 7.7134 8.5678 8.5678 9.1522 9.1522 9.3889 9.3889 9.4533 9.4533 9.7441 9.7441 9.8182 9.8182 10.0178 10.0178 10.9467 10.9467 11.1027 11.1027 11.1429 11.1429 13.4604 13.4604 16.1227 16.1227 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 0.9907 0.9907 0.8469 0.8469 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1478 ( 2255 PWs) bands (ev): -1.3990 -1.3990 -0.4622 -0.4622 4.5167 4.5167 5.0588 5.0588 6.1048 6.1048 7.0432 7.0432 7.4616 7.4616 7.7916 7.7916 8.6957 8.6957 9.1617 9.1617 9.2818 9.2818 9.4904 9.4904 9.6863 9.6863 9.8441 9.8441 9.8593 9.8593 10.4351 10.4351 11.1328 11.1328 12.2055 12.2055 14.4327 14.4327 16.2487 16.2487 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 0.9206 0.9206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2956 ( 2251 PWs) bands (ev): -1.0984 -1.0984 -0.7321 -0.7321 4.6331 4.6331 4.6775 4.6775 5.8979 5.8979 6.4625 6.4625 7.9267 7.9267 8.0119 8.0119 8.9740 8.9740 9.1422 9.1422 9.2930 9.2930 9.4239 9.4239 9.5667 9.5667 9.6162 9.6162 9.9397 9.9397 10.1284 10.1284 12.0156 12.0156 13.0439 13.0439 15.8332 15.8332 16.0153 16.0153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2254 PWs) bands (ev): -1.0171 -1.0171 -0.6600 -0.6600 3.9600 3.9600 5.8729 5.8729 6.2401 6.2401 6.9310 6.9310 7.1602 7.1602 7.6922 7.6922 8.6264 8.6264 9.1424 9.1424 9.3152 9.3152 9.4879 9.4879 9.7274 9.7274 9.7999 9.7999 9.8310 9.8310 10.5937 10.5937 10.7056 10.7056 11.1478 11.1478 13.2097 13.2097 16.2269 16.2269 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 0.7941 0.7941 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1478 ( 2253 PWs) bands (ev): -0.9539 -0.9539 -0.6573 -0.6573 4.1116 4.1116 5.3847 5.3847 5.6452 5.6452 7.0050 7.0050 7.4830 7.4830 7.6966 7.6966 8.7299 8.7299 9.1610 9.1610 9.3051 9.3051 9.5243 9.5243 9.6782 9.6782 9.7400 9.7400 9.7959 9.7959 10.2660 10.2660 11.2381 11.2381 11.8423 11.8423 14.1739 14.1739 16.3875 16.3875 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 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2956 ( 2248 PWs) bands (ev): -0.8100 -0.8100 -0.6914 -0.6914 4.4156 4.4156 4.7884 4.7884 5.3837 5.3837 6.0727 6.0727 7.9033 7.9033 7.9914 7.9914 8.9972 8.9972 9.1937 9.1937 9.2624 9.2624 9.3842 9.3842 9.6140 9.6140 9.6416 9.6416 9.8376 9.8376 9.9970 9.9970 12.4938 12.4938 13.0335 13.0335 15.7257 15.7257 16.5991 16.5991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1662 ev ! total energy = -258.26186123 Ry Harris-Foulkes estimate = -258.26186124 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.12407516 Ry hartree contribution = 64.86089310 Ry xc contribution = -117.04274243 Ry ewald contribution = -148.95574001 Ry smearing contrib. (-TS) = -0.00019674 Ry convergence has been achieved in 10 iterations Writing output data file NiTe.save init_run : 0.69s CPU 0.75s WALL ( 1 calls) electrons : 19.13s CPU 19.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.55s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.54s CPU 15.90s WALL ( 10 calls) sum_band : 2.98s CPU 3.02s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.01s CPU 0.02s WALL ( 11 calls) newd : 0.59s CPU 0.60s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 630 calls) cegterg : 14.74s CPU 14.96s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.21s WALL ( 300 calls) addusdens : 0.23s CPU 0.23s WALL ( 10 calls) Called by *egterg: h_psi : 8.28s CPU 8.67s WALL ( 1177 calls) s_psi : 0.78s CPU 0.80s WALL ( 1177 calls) g_psi : 0.02s CPU 0.02s WALL ( 847 calls) cdiaghg : 4.96s CPU 4.73s WALL ( 1147 calls) cegterg:over : 0.38s CPU 0.41s WALL ( 847 calls) cegterg:upda : 0.28s CPU 0.28s WALL ( 847 calls) cegterg:last : 0.13s CPU 0.15s WALL ( 326 calls) cdiaghg:chol : 0.26s CPU 0.27s WALL ( 1147 calls) cdiaghg:inve : 0.17s CPU 0.13s WALL ( 1147 calls) cdiaghg:para : 0.27s CPU 0.29s WALL ( 2294 calls) Called by h_psi: h_psi:vloc : 6.76s CPU 7.00s WALL ( 1177 calls) h_psi:vnl : 1.52s CPU 1.65s WALL ( 1177 calls) add_vuspsi : 0.83s CPU 0.91s WALL ( 1177 calls) General routines calbec : 0.92s CPU 0.95s WALL ( 1477 calls) fft : 0.05s CPU 0.05s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 7.32s CPU 7.67s WALL ( 165748 calls) interpolate : 0.02s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 3.80s CPU 3.94s WALL ( 166157 calls) PWSCF : 22.30s CPU 24.29s WALL This run was terminated on: 20:55:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=