Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:16: 7 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 20 14 4 642 374 62 Max 21 15 5 651 397 69 Sum 745 517 163 23279 13911 2331 bravais-lattice index = 14 lattice parameter (alat) = 6.7463 a.u. unit-cell volume = 379.8689 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 6.746322 celldm(2)= 1.000000 celldm(3)= 1.428571 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 1.428571 ) 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 0.700000 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 As 5.00 74.92160 As( 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 ) ( -0.7142857 ) 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 ) ( 0.7142857 ) 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 ) ( -0.7142857 ) 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 ) ( -0.7142857 ) 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 ) ( 0.7142857 ) 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 ) ( 0.7142857 ) 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 ) ( 0.7142857 ) 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 ) ( -0.7142857 ) 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 ) ( 0.7142857 ) 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 ) ( 0.7142857 ) 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 ) ( -0.7142857 ) 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 ) ( -0.7142857 ) 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 0.1400000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1400000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2800000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1400000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2800000), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1400000), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2800000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1400000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2800000), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1400000), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2800000), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1400000), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2800000), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1400000), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2800000), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1400000), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2800000), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1400000), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2800000), 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: 23279 G-vectors FFT dimensions: ( 36, 36, 48) Smooth grid: 13911 G-vectors FFT dimensions: ( 27, 27, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 114, 38) NL pseudopotentials 0.08 Mb ( 57, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 644) G-vector shells 0.00 Mb ( 311) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 114, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 29.99904, renormalised to 30.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 3.5 secs total energy = -241.38399169 Ry Harris-Foulkes estimate = -242.24071755 Ry estimated scf accuracy < 1.00570442 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 4.1 total cpu time spent up to now is 5.6 secs total energy = -239.98937075 Ry Harris-Foulkes estimate = -244.44297799 Ry estimated scf accuracy < 19.67853025 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 3.1 total cpu time spent up to now is 7.5 secs total energy = -242.10852247 Ry Harris-Foulkes estimate = -242.11196743 Ry estimated scf accuracy < 0.01339578 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 2.4 total cpu time spent up to now is 8.9 secs total energy = -242.11123233 Ry Harris-Foulkes estimate = -242.11124597 Ry estimated scf accuracy < 0.00014096 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 3.9 total cpu time spent up to now is 10.8 secs total energy = -242.11128897 Ry Harris-Foulkes estimate = -242.11129291 Ry estimated scf accuracy < 0.00002696 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-08, avg # of iterations = 1.7 total cpu time spent up to now is 11.9 secs total energy = -242.11129078 Ry Harris-Foulkes estimate = -242.11129142 Ry estimated scf accuracy < 0.00000135 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13.5 secs total energy = -242.11129118 Ry Harris-Foulkes estimate = -242.11129121 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-10, avg # of iterations = 1.6 total cpu time spent up to now is 14.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1681 PWs) bands (ev): -2.7729 -2.7729 0.9377 0.9377 4.5793 4.5793 7.2893 7.2893 7.3262 7.3262 8.1935 8.1935 8.8760 8.8760 8.8910 8.8910 9.1928 9.1928 9.3327 9.3327 10.0854 10.0854 10.1681 10.1681 11.4917 11.4917 12.0746 12.0746 12.3660 12.3660 14.4185 14.4185 14.5716 14.5716 14.6638 14.6638 15.5234 15.5234 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 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 0.1400 ( 1730 PWs) bands (ev): -2.5642 -2.5642 0.2103 0.2103 5.5547 5.5547 7.4252 7.4252 7.4576 7.4576 8.2827 8.2827 8.8837 8.8837 8.9760 8.9760 9.0362 9.0362 9.0417 9.0417 9.8690 9.8690 9.9272 9.9272 11.2563 11.2563 12.5394 12.5394 12.8175 12.8175 13.3700 13.3700 14.4796 14.4796 14.5874 14.5874 15.9292 15.9292 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 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 0.2800 ( 1742 PWs) bands (ev): -1.9494 -1.9494 -0.9741 -0.9741 7.2974 7.2974 7.8183 7.8183 7.8342 7.8342 8.3009 8.3009 8.3846 8.3846 8.4096 8.4096 9.2103 9.2103 9.2209 9.2209 9.5343 9.5343 9.5512 9.5512 10.9346 10.9346 11.5928 11.5928 13.4496 13.4496 13.6445 13.6445 14.1357 14.1357 14.2860 14.2860 16.9802 16.9802 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 0.9955 0.9955 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 ( 1738 PWs) bands (ev): -2.5574 -2.5574 0.9772 0.9772 4.8229 4.8229 7.2202 7.2202 7.3518 7.3518 8.0932 8.0932 8.6648 8.6648 8.7963 8.7963 9.0605 9.0605 9.3404 9.3404 10.0658 10.0658 10.1496 10.1496 11.1087 11.1087 11.4379 11.4379 11.7945 11.7945 13.5702 13.5702 14.4486 14.4486 14.7925 14.7925 16.8514 16.8514 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1400 ( 1739 PWs) bands (ev): -2.3526 -2.3526 0.3177 0.3177 5.6309 5.6309 7.4161 7.4161 7.4813 7.4813 8.1949 8.1949 8.5205 8.5205 8.7738 8.7738 8.9699 8.9699 9.1943 9.1943 9.8365 9.8365 9.9014 9.9014 11.2238 11.2238 11.6148 11.6148 12.2512 12.2512 13.2113 13.2113 13.9568 13.9568 14.5663 14.5663 17.0818 17.0818 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 0.9778 0.9778 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 0.2800 ( 1734 PWs) bands (ev): -1.7516 -1.7516 -0.8060 -0.8060 6.9304 6.9304 7.8319 7.8319 7.8470 7.8470 8.0187 8.0187 8.3553 8.3553 8.3830 8.3830 9.1578 9.1578 9.2622 9.2622 9.4948 9.4948 9.5529 9.5529 11.0575 11.0575 11.7757 11.7757 12.5908 12.5908 13.1135 13.1135 13.3456 13.3456 13.9617 13.9617 17.5177 17.5177 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 0.0003 0.0003 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 ( 1740 PWs) bands (ev): -1.9332 -1.9332 1.0266 1.0266 5.5278 5.5278 6.6611 6.6611 7.4362 7.4362 7.5402 7.5402 8.3769 8.3769 8.6548 8.6548 8.6740 8.6740 9.4837 9.4837 9.9779 9.9779 10.1080 10.1080 10.1339 10.1339 10.8998 10.8998 11.2298 11.2298 12.4199 12.4199 14.1032 14.1032 15.0502 15.0502 16.6916 16.6916 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 k = 0.0000 0.2887 0.1400 ( 1743 PWs) bands (ev): -1.7428 -1.7428 0.5636 0.5636 5.6944 5.6944 7.0101 7.0101 7.5395 7.5395 7.6361 7.6361 8.2782 8.2782 8.5863 8.5863 8.7864 8.7864 9.3884 9.3884 9.7370 9.7370 9.8636 9.8636 10.4585 10.4585 11.2081 11.2081 11.4233 11.4233 12.0059 12.0059 14.1263 14.1263 14.4945 14.4945 16.9068 16.9068 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 k = 0.0000 0.2887 0.2800 ( 1743 PWs) bands (ev): -1.1910 -1.1910 -0.3521 -0.3521 6.1366 6.1366 6.7263 6.7263 7.8446 7.8446 8.2339 8.2339 8.2724 8.2724 8.3973 8.3973 9.0380 9.0380 9.3573 9.3573 9.4466 9.4466 9.5937 9.5937 10.7976 10.7976 11.2668 11.2668 11.8416 11.8416 12.3396 12.3396 13.1584 13.1584 13.4170 13.4170 16.7424 16.7424 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 k = 0.0000 0.4330-0.0000 ( 1738 PWs) bands (ev): -0.9939 -0.9939 0.8576 0.8576 5.3437 5.3437 6.5831 6.5831 7.3861 7.3861 7.4864 7.4864 8.2392 8.2392 8.2663 8.2663 8.7181 8.7181 9.6462 9.6462 9.6856 9.6856 9.9920 9.9920 10.0391 10.0391 10.1395 10.1395 10.6595 10.6595 11.5638 11.5638 13.2340 13.2340 15.2398 15.2398 16.3401 16.3401 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1400 ( 1748 PWs) bands (ev): -0.8384 -0.8384 0.6727 0.6727 5.1155 5.1155 6.2625 6.2625 7.5699 7.5699 7.8540 7.8540 8.1674 8.1674 8.5378 8.5378 8.6319 8.6319 9.5326 9.5326 9.6535 9.6535 9.8233 9.8233 10.0348 10.0348 10.5237 10.5237 10.7427 10.7427 11.6371 11.6371 13.7788 13.7788 14.3145 14.3145 16.2536 16.2536 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 0.8950 0.8950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2800 ( 1761 PWs) bands (ev): -0.4067 -0.4067 0.1763 0.1763 5.1181 5.1181 5.6049 5.6049 7.8159 7.8159 8.1697 8.1697 8.1786 8.1786 8.4413 8.4413 9.0300 9.0300 9.4159 9.4159 9.5941 9.5941 9.6952 9.6952 10.1188 10.1188 10.3093 10.3093 11.6921 11.6921 12.3785 12.3785 12.9056 12.9056 13.6680 13.6680 16.1428 16.1428 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 0.1307 0.1307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1746 PWs) bands (ev): -0.1797 -0.1797 0.3872 0.3872 4.7488 4.7488 7.4275 7.4275 7.4549 7.4549 7.4823 7.4823 7.8928 7.8928 8.1341 8.1341 8.9163 8.9163 9.5087 9.5087 9.6323 9.6323 9.7178 9.7178 9.9382 9.9382 10.1236 10.1236 10.1554 10.1554 11.2804 11.2804 12.8848 12.8848 15.3070 15.3070 16.2754 16.2754 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 k = 0.0000-0.5774 0.1400 ( 1748 PWs) bands (ev): -0.0876 -0.0876 0.3945 0.3945 4.6064 4.6064 6.1751 6.1751 7.5612 7.5612 7.8335 7.8335 8.2956 8.2956 8.5285 8.5285 8.6602 8.6602 9.5473 9.5473 9.6734 9.6734 9.7973 9.7973 9.8904 9.8904 10.0950 10.0950 10.4886 10.4886 11.6791 11.6791 13.4013 13.4013 14.2227 14.2227 16.0295 16.0295 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 0.2803 0.2803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2800 ( 1744 PWs) bands (ev): 0.1349 0.1349 0.3356 0.3356 4.5741 4.5741 5.1056 5.1056 7.7913 7.7913 8.0837 8.0837 8.1477 8.1477 8.3912 8.3912 9.1425 9.1425 9.5524 9.5524 9.6783 9.6783 9.7503 9.7503 9.8165 9.8165 9.9566 9.9566 11.4302 11.4302 12.6956 12.6956 12.7399 12.7399 13.8402 13.8402 15.8945 15.8945 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 k = 0.1250 0.2165-0.0000 ( 1741 PWs) bands (ev): -2.1371 -2.1371 1.0255 1.0255 5.2978 5.2978 7.0630 7.0630 7.3608 7.3608 7.6394 7.6394 8.3692 8.3692 8.6604 8.6604 8.7752 8.7752 9.4474 9.4474 10.0176 10.0176 10.1271 10.1271 10.2221 10.2221 11.0308 11.0308 11.3225 11.3225 13.5777 13.5777 13.9091 13.9091 14.3200 14.3200 18.0581 18.0581 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 k = 0.1250 0.2165 0.1400 ( 1739 PWs) bands (ev): -1.9415 -1.9415 0.4972 0.4972 5.7243 5.7243 7.4334 7.4334 7.4729 7.4729 7.6119 7.6119 8.3556 8.3556 8.3768 8.3768 8.9839 8.9839 9.3186 9.3186 9.7708 9.7708 9.8711 9.8711 10.6874 10.6874 11.1036 11.1036 11.5653 11.5653 13.0006 13.0006 13.2724 13.2724 14.7028 14.7028 17.7521 17.7521 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2800 ( 1746 PWs) bands (ev): -1.3716 -1.3716 -0.4934 -0.4934 6.4256 6.4256 7.1093 7.1093 7.7990 7.7990 8.1316 8.1316 8.2720 8.2720 8.3769 8.3769 9.1764 9.1764 9.2623 9.2623 9.4729 9.4729 9.5650 9.5650 11.1615 11.1615 11.3954 11.3954 11.9836 11.9836 12.0629 12.0629 12.8745 12.8745 13.8641 13.8641 18.0471 18.0471 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 k = 0.1250 0.3608-0.0000 ( 1739 PWs) bands (ev): -1.3505 -1.3505 0.9960 0.9960 6.0798 6.0798 6.1970 6.1970 7.0431 7.0431 7.3227 7.3227 8.1687 8.1687 8.3875 8.3875 8.7125 8.7125 9.6371 9.6371 9.7079 9.7079 10.0161 10.0161 10.1074 10.1074 10.3661 10.3661 11.0031 11.0031 12.4379 12.4379 13.5281 13.5281 13.9444 13.9444 16.8098 16.8098 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 k = 0.1250 0.3608 0.1400 ( 1750 PWs) bands (ev): -1.1785 -1.1785 0.6993 0.6993 5.6412 5.6412 6.4040 6.4040 7.3218 7.3218 7.6534 7.6534 8.1218 8.1218 8.3325 8.3325 8.9090 8.9090 9.5006 9.5006 9.6748 9.6748 9.8422 9.8422 10.1091 10.1091 10.7020 10.7020 10.9904 10.9904 12.0621 12.0621 13.0424 13.0424 14.4956 14.4956 17.2044 17.2044 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 k = 0.1250 0.3608 0.2800 ( 1750 PWs) bands (ev): -0.6897 -0.6897 0.0146 0.0146 5.6729 5.6729 6.0721 6.0721 7.5891 7.5891 7.8842 7.8842 8.2982 8.2982 8.4319 8.4319 9.1388 9.1388 9.3285 9.3285 9.5697 9.5697 9.6603 9.6603 10.3752 10.3752 10.7543 10.7543 11.1260 11.1260 11.8228 11.8228 12.8832 12.8832 14.3118 14.3118 17.2882 17.2882 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 k = 0.1250 0.5052-0.0000 ( 1749 PWs) bands (ev): -0.3801 -0.3801 0.6502 0.6502 4.9471 4.9471 6.9463 6.9463 7.2411 7.2411 7.3474 7.3474 8.0158 8.0158 8.0910 8.0910 8.8804 8.8804 9.5552 9.5552 9.8149 9.8149 9.8643 9.8643 9.9934 9.9934 10.1178 10.1178 10.3447 10.3447 11.6716 11.6716 12.7549 12.7549 13.9415 13.9415 16.2048 16.2048 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 0.4039 0.4039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1400 ( 1752 PWs) bands (ev): -0.2630 -0.2630 0.5944 0.5944 4.8559 4.8559 6.1897 6.1897 7.2290 7.2290 7.6233 7.6233 8.1256 8.1256 8.3586 8.3586 8.9481 8.9481 9.5492 9.5492 9.6564 9.6564 9.8846 9.8846 9.9538 9.9538 10.2290 10.2290 10.3848 10.3848 12.0454 12.0454 12.7097 12.7097 13.8281 13.8281 17.1570 17.1570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2800 ( 1750 PWs) bands (ev): 0.0402 0.0402 0.3832 0.3832 4.8743 4.8743 5.3496 5.3496 7.4008 7.4008 7.6269 7.6269 8.2678 8.2678 8.3779 8.3779 9.1908 9.1908 9.4584 9.4584 9.6904 9.6904 9.8044 9.8044 9.8936 9.8936 10.0329 10.0329 10.9103 10.9103 11.6698 11.6698 13.3748 13.3748 14.6243 14.6243 16.7309 16.7309 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 0.4355 0.4355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1757 PWs) bands (ev): -0.5083 -0.5083 0.8420 0.8420 5.3021 5.3021 6.4322 6.4322 6.8929 6.8929 7.1160 7.1160 8.0898 8.0898 8.3823 8.3823 8.8660 8.8660 9.5605 9.5605 9.8643 9.8643 9.9657 9.9657 10.0264 10.0264 10.1126 10.1126 10.7280 10.7280 12.5121 12.5121 12.5389 12.5389 12.5517 12.5517 15.4324 15.4324 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 k = 0.2500 0.4330 0.1400 ( 1757 PWs) bands (ev): -0.3778 -0.3778 0.7316 0.7316 5.4069 5.4069 5.8547 5.8547 6.7557 6.7557 7.5533 7.5533 8.1270 8.1270 8.3759 8.3759 8.9968 8.9968 9.5529 9.5529 9.6580 9.6580 9.9235 9.9235 9.9795 9.9795 10.3392 10.3392 10.5941 10.5941 11.5664 11.5664 12.5513 12.5513 13.9817 13.9817 16.6017 16.6017 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2800 ( 1745 PWs) bands (ev): -0.0286 -0.0286 0.4054 0.4054 5.4760 5.4760 5.4917 5.4917 6.7895 6.7895 7.3208 7.3208 8.2522 8.2522 8.3727 8.3727 9.2293 9.2293 9.3889 9.3889 9.6935 9.6935 9.8251 9.8251 9.9773 9.9773 10.2227 10.2227 10.6222 10.6222 11.0052 11.0052 13.6742 13.6742 14.9612 14.9612 18.2952 18.2952 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 k = 0.2500 0.5774-0.0000 ( 1759 PWs) bands (ev): 0.1705 0.1705 0.5229 0.5229 4.7318 4.7318 6.4823 6.4823 6.5739 6.5739 7.7940 7.7940 7.8389 7.8389 8.5992 8.5992 8.9449 8.9449 9.5618 9.5618 9.7726 9.7726 9.9741 9.9741 10.0623 10.0623 10.0891 10.0891 10.5759 10.5759 11.8331 11.8331 11.9522 11.9522 12.5424 12.5424 15.0503 15.0503 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 k = 0.2500 0.5774 0.1400 ( 1751 PWs) bands (ev): 0.2375 0.2375 0.5319 0.5319 4.8866 4.8866 6.1814 6.1814 6.2548 6.2548 7.7544 7.7544 8.0505 8.0505 8.2842 8.2842 9.0438 9.0438 9.5417 9.5417 9.6758 9.6758 9.9717 9.9717 10.0174 10.0174 10.1667 10.1667 10.4035 10.4035 11.2984 11.2984 12.7195 12.7195 13.4347 13.4347 16.2010 16.2010 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 k = 0.2500 0.5774 0.2800 ( 1748 PWs) bands (ev): 0.3888 0.3888 0.5079 0.5079 5.2003 5.2003 5.5900 5.5900 6.2592 6.2592 6.9837 6.9837 8.2381 8.2381 8.2759 8.2759 9.2886 9.2886 9.4784 9.4784 9.5700 9.5700 9.7448 9.7448 10.0476 10.0476 10.1723 10.1723 10.4379 10.4379 10.7789 10.7789 14.3128 14.3128 14.9000 14.9000 18.0667 18.0667 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 the Fermi energy is 11.6663 ev ! total energy = -242.11129119 Ry Harris-Foulkes estimate = -242.11129120 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.55302605 Ry hartree contribution = 59.04002558 Ry xc contribution = -106.78109631 Ry ewald contribution = -146.81695501 Ry smearing contrib. (-TS) = -0.00023940 Ry convergence has been achieved in 8 iterations Writing output data file NiAs.save init_run : 0.60s CPU 0.66s WALL ( 1 calls) electrons : 12.21s CPU 12.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.52s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.27s CPU 10.62s WALL ( 8 calls) sum_band : 1.68s CPU 1.72s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.24s CPU 0.25s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 510 calls) cegterg : 9.95s CPU 10.22s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.52s WALL ( 240 calls) addusdens : 0.07s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 5.87s CPU 6.10s WALL ( 953 calls) s_psi : 0.42s CPU 0.45s WALL ( 953 calls) g_psi : 0.02s CPU 0.01s WALL ( 683 calls) cdiaghg : 3.39s CPU 3.41s WALL ( 923 calls) cegterg:over : 0.23s CPU 0.25s WALL ( 683 calls) cegterg:upda : 0.19s CPU 0.16s WALL ( 683 calls) cegterg:last : 0.10s CPU 0.07s WALL ( 240 calls) cdiaghg:chol : 0.16s CPU 0.18s WALL ( 923 calls) cdiaghg:inve : 0.07s CPU 0.09s WALL ( 923 calls) cdiaghg:para : 0.21s CPU 0.21s WALL ( 1846 calls) Called by h_psi: h_psi:vloc : 5.10s CPU 5.33s WALL ( 953 calls) h_psi:vnl : 0.77s CPU 0.77s WALL ( 953 calls) add_vuspsi : 0.38s CPU 0.40s WALL ( 953 calls) General routines calbec : 0.51s CPU 0.48s WALL ( 1193 calls) fft : 0.03s CPU 0.04s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 5.62s CPU 5.92s WALL ( 124016 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 2.57s CPU 2.67s WALL ( 124347 calls) PWSCF : 14.72s CPU 18.00s WALL This run was terminated on: 13:16:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=