Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:29:19 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 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 24 20 5 1950 1502 225 Max 25 21 6 1959 1537 242 Sum 889 745 211 70307 54829 8513 bravais-lattice index = 14 lattice parameter (alat) = 7.3983 a.u. unit-cell volume = 1149.2575 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 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)= 7.398277 celldm(2)= 1.000000 celldm(3)= 3.277139 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 3.277139 ) 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 0.305144 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) 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 ) ( -1.6385696 ) 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 ) ( 1.6385696 ) 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 ) ( -1.6385696 ) 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 ) ( -1.6385696 ) 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 ) ( 1.6385696 ) 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 ) ( 1.6385696 ) 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 ) ( 1.6385696 ) 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 ) ( -1.6385696 ) 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 ) ( 1.6385696 ) 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 ) ( 1.6385696 ) 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 ) ( -1.6385696 ) 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 ) ( -1.6385696 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1017147), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1017147), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1017147), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1017147), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1017147), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1017147), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1017147), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1017147), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1017147), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1017147), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 70307 G-vectors FFT dimensions: ( 40, 40, 120) Smooth grid: 54829 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 424, 68) NL pseudopotentials 0.61 Mb ( 212, 188) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1953) G-vector shells 0.01 Mb ( 989) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 424, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.39 Mb ( 188, 2, 68) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 55.98993, renormalised to 56.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 7.6 secs total energy = -321.40270598 Ry Harris-Foulkes estimate = -323.09574610 Ry estimated scf accuracy < 1.96778670 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 10.3 total cpu time spent up to now is 15.1 secs total energy = -316.00278724 Ry Harris-Foulkes estimate = -334.26892987 Ry estimated scf accuracy < 130.30709980 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 5.0 total cpu time spent up to now is 21.4 secs total energy = -322.84431586 Ry Harris-Foulkes estimate = -322.93346095 Ry estimated scf accuracy < 0.47686386 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 2.4 total cpu time spent up to now is 24.5 secs total energy = -322.81843720 Ry Harris-Foulkes estimate = -322.88168667 Ry estimated scf accuracy < 0.34706053 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 1.7 total cpu time spent up to now is 27.5 secs total energy = -322.82608793 Ry Harris-Foulkes estimate = -322.83902292 Ry estimated scf accuracy < 0.07310513 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.2 total cpu time spent up to now is 31.7 secs total energy = -322.84146099 Ry Harris-Foulkes estimate = -322.84248391 Ry estimated scf accuracy < 0.00240066 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.29E-06, avg # of iterations = 6.6 total cpu time spent up to now is 38.2 secs total energy = -322.84369219 Ry Harris-Foulkes estimate = -322.84398651 Ry estimated scf accuracy < 0.00074609 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 7.4 total cpu time spent up to now is 44.2 secs total energy = -322.84381941 Ry Harris-Foulkes estimate = -322.84400962 Ry estimated scf accuracy < 0.00159094 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 1.8 total cpu time spent up to now is 47.1 secs total energy = -322.84367904 Ry Harris-Foulkes estimate = -322.84388093 Ry estimated scf accuracy < 0.00092137 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 3.0 total cpu time spent up to now is 50.6 secs total energy = -322.84376292 Ry Harris-Foulkes estimate = -322.84377747 Ry estimated scf accuracy < 0.00002423 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 5.0 total cpu time spent up to now is 56.6 secs total energy = -322.84379015 Ry Harris-Foulkes estimate = -322.84382541 Ry estimated scf accuracy < 0.00025987 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 3.5 total cpu time spent up to now is 60.7 secs total energy = -322.84378654 Ry Harris-Foulkes estimate = -322.84379846 Ry estimated scf accuracy < 0.00005511 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 3.9 total cpu time spent up to now is 64.7 secs total energy = -322.84379328 Ry Harris-Foulkes estimate = -322.84379358 Ry estimated scf accuracy < 0.00000155 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 4.0 total cpu time spent up to now is 69.2 secs total energy = -322.84379377 Ry Harris-Foulkes estimate = -322.84379380 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 4.7 total cpu time spent up to now is 74.5 secs total energy = -322.84379382 Ry Harris-Foulkes estimate = -322.84379382 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 77.6 secs total energy = -322.84379382 Ry Harris-Foulkes estimate = -322.84379383 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 1.2 total cpu time spent up to now is 80.5 secs total energy = -322.84379382 Ry Harris-Foulkes estimate = -322.84379382 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 3.5 total cpu time spent up to now is 84.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6853 PWs) bands (ev): -2.4470 -2.4470 -2.0741 -2.0741 -1.2146 -1.2146 -0.5779 -0.5779 4.5348 4.5348 5.8877 5.8877 5.9330 5.9330 5.9610 5.9610 6.0833 6.0833 6.1243 6.1243 6.9206 6.9206 7.5649 7.5649 7.6531 7.6531 8.2614 8.2614 8.2929 8.2929 8.3258 8.3258 8.3768 8.3768 8.4668 8.4668 8.8650 8.8650 8.9773 8.9773 9.6681 9.6681 9.6868 9.6868 10.0294 10.0294 10.3768 10.3768 10.8259 10.8259 10.9129 10.9129 11.0050 11.0050 11.2666 11.2666 11.2996 11.2996 11.3000 11.3000 11.3806 11.3806 11.4260 11.4260 11.5331 11.5331 11.5856 11.5856 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 0.9937 0.9937 0.1525 0.1525 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 0.1017 ( 6858 PWs) bands (ev): -2.3777 -2.3777 -2.2011 -2.2011 -1.0267 -1.0267 -0.7187 -0.7187 4.7840 4.7840 5.4125 5.4125 5.9316 5.9316 5.9746 5.9746 6.0317 6.0317 6.0692 6.0692 7.4977 7.4977 7.7001 7.7001 7.7794 7.7794 7.9914 7.9914 8.0601 8.0601 8.1745 8.1745 8.5504 8.5504 8.6017 8.6017 8.7501 8.7501 8.8336 8.8336 9.9136 9.9136 9.9237 9.9237 10.0611 10.0611 10.2061 10.2061 10.4257 10.4257 10.4676 10.4676 10.9268 10.9268 11.1101 11.1101 11.3069 11.3069 11.3353 11.3353 11.4161 11.4161 11.4190 11.4190 12.0673 12.0673 12.0908 12.0908 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 0.9825 0.9825 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 k = 0.0000 0.1443-0.0000 ( 6885 PWs) bands (ev): -2.2791 -2.2791 -1.9500 -1.9500 -1.1061 -1.1061 -0.5766 -0.5766 4.7556 4.7556 5.6743 5.6743 5.7999 5.7999 6.0128 6.0128 6.1803 6.1803 6.2627 6.2627 6.4048 6.4048 7.6865 7.6865 7.7653 7.7653 7.9862 7.9862 8.1701 8.1701 8.2833 8.2833 8.3825 8.3825 8.5590 8.5590 8.7223 8.7223 8.8159 8.8159 9.2049 9.2049 9.6462 9.6462 9.8096 9.8096 9.8717 9.8717 10.0659 10.0659 10.1813 10.1813 10.8471 10.8471 11.1054 11.1054 11.4237 11.4237 11.5322 11.5322 11.6746 11.6746 11.8606 11.8606 12.1670 12.1670 12.1944 12.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 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 k = 0.0000 0.1443 0.1017 ( 6900 PWs) bands (ev): -2.2163 -2.2163 -2.0591 -2.0591 -0.9498 -0.9498 -0.6925 -0.6925 4.9374 4.9374 5.3776 5.3776 5.8481 5.8481 5.9828 5.9828 6.0532 6.0532 6.1431 6.1431 6.9580 6.9580 7.5432 7.5432 7.8056 7.8056 8.0129 8.0129 8.0628 8.0628 8.0880 8.0880 8.5254 8.5254 8.5928 8.5928 8.6514 8.6514 8.7250 8.7250 9.3861 9.3861 9.6660 9.6660 9.7859 9.7859 9.9922 9.9922 10.0419 10.0419 10.0787 10.0787 10.7765 10.7765 10.9638 10.9638 11.4707 11.4707 11.4965 11.4965 11.7499 11.7499 12.1236 12.1236 12.2408 12.2408 12.3032 12.3032 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 0.7873 0.7873 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 ( 6880 PWs) bands (ev): -1.8297 -1.8297 -1.6240 -1.6240 -0.8339 -0.8339 -0.5628 -0.5628 5.0448 5.0448 5.3058 5.3058 5.4031 5.4031 5.8151 5.8151 6.2744 6.2744 6.4248 6.4248 6.5927 6.5927 6.8168 6.8168 7.6656 7.6656 7.8103 7.8103 7.8903 7.8903 8.1755 8.1755 8.3028 8.3028 8.4688 8.4688 8.5505 8.5505 8.8239 8.8239 8.8783 8.8783 9.1199 9.1199 9.3775 9.3775 9.5792 9.5792 9.6994 9.6994 9.8825 9.8825 10.4593 10.4593 10.4990 10.4990 11.2813 11.2813 11.8610 11.8610 11.8907 11.8907 12.0242 12.0242 12.5023 12.5024 12.6359 12.6359 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 k = 0.0000 0.2887 0.1017 ( 6866 PWs) bands (ev): -1.7870 -1.7870 -1.6864 -1.6864 -0.7554 -0.7554 -0.6220 -0.6220 5.0627 5.0627 5.1534 5.1534 5.5966 5.5966 5.7611 5.7611 6.3080 6.3080 6.3827 6.3827 6.6846 6.6846 6.8089 6.8089 7.5801 7.5801 7.6945 7.6945 7.9273 7.9273 8.0905 8.0905 8.4548 8.4548 8.5084 8.5084 8.5303 8.5303 8.7099 8.7099 9.0054 9.0054 9.1016 9.1016 9.4250 9.4250 9.5248 9.5248 9.8007 9.8007 9.9500 9.9500 10.2271 10.2271 10.3691 10.3691 11.7152 11.7152 11.8018 11.8018 11.8782 11.8782 12.3153 12.3153 12.3372 12.3372 12.5552 12.5552 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 k = 0.0000 0.4330-0.0000 ( 6846 PWs) bands (ev): -1.3095 -1.3095 -1.2500 -1.2500 -0.5460 -0.5460 -0.4967 -0.4967 4.2901 4.2901 4.7065 4.7065 5.3430 5.3430 6.1378 6.1378 6.3889 6.3889 6.5760 6.5760 6.7445 6.7445 6.8671 6.8671 7.2073 7.2073 7.4065 7.4065 7.8168 7.8168 7.8958 7.8958 7.9654 7.9654 8.4740 8.4740 8.5298 8.5298 8.5578 8.5578 8.8949 8.8949 8.9868 8.9868 9.1141 9.1141 9.2340 9.2340 9.6984 9.6984 9.7674 9.7674 10.0225 10.0225 10.1377 10.1377 11.5325 11.5325 12.2178 12.2178 12.3183 12.3183 12.5444 12.5444 12.6164 12.6164 12.7585 12.7585 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 k = 0.0000 0.4330 0.1017 ( 6861 PWs) bands (ev): -1.2954 -1.2954 -1.2657 -1.2657 -0.5329 -0.5329 -0.5083 -0.5083 4.3672 4.3672 4.5623 4.5623 5.5231 5.5231 5.8545 5.8545 6.6052 6.6052 6.6659 6.6659 6.7113 6.7113 6.8953 6.8953 7.1315 7.1315 7.2732 7.2732 7.8592 7.8592 7.9305 7.9305 8.0782 8.0782 8.3585 8.3585 8.5343 8.5343 8.5494 8.5494 8.9408 8.9408 9.0318 9.0318 9.0546 9.0546 9.1627 9.1627 9.6980 9.6980 9.8178 9.8178 9.9422 9.9422 10.1420 10.1420 11.7933 11.7933 12.3315 12.3315 12.3473 12.3473 12.3703 12.3703 12.5959 12.5959 12.7565 12.7565 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 k = 0.0000-0.5774 0.0000 ( 6838 PWs) bands (ev): -1.0974 -1.0974 -1.0696 -1.0696 -0.4220 -0.4220 -0.4083 -0.4083 3.8662 3.8662 4.4001 4.4001 5.2668 5.2668 6.3434 6.3434 6.3988 6.3988 6.7145 6.7145 6.9357 6.9357 6.9700 6.9700 7.0715 7.0715 7.2437 7.2437 7.6673 7.6673 7.7596 7.7596 7.8413 7.8413 8.3131 8.3131 8.5512 8.5512 8.6095 8.6095 8.6851 8.6851 8.8446 8.8446 9.1719 9.1719 9.1749 9.1749 9.7833 9.7833 9.8161 9.8161 9.8338 9.8338 10.0308 10.0308 11.7166 11.7166 12.4044 12.4044 12.7105 12.7105 12.7585 12.7585 12.8207 12.8207 12.9397 12.9397 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 k = 0.0000-0.5774 0.1017 ( 6870 PWs) bands (ev): -1.0906 -1.0906 -1.0767 -1.0767 -0.4184 -0.4184 -0.4116 -0.4116 3.9608 3.9608 4.2080 4.2080 5.5338 5.5338 5.9801 5.9801 6.6802 6.6802 6.7582 6.7582 6.8758 6.8758 6.9428 6.9428 7.0147 7.0147 7.1404 7.1404 7.7816 7.7816 7.8240 7.8240 7.8992 7.8992 8.1987 8.1987 8.5575 8.5575 8.5775 8.5775 8.8089 8.8089 8.9033 8.9033 9.0325 9.0325 9.0770 9.0770 9.6997 9.6997 9.7205 9.7205 9.9944 9.9944 10.0900 10.0900 11.9058 11.9058 12.3997 12.3998 12.5239 12.5239 12.7063 12.7063 12.8041 12.8042 12.9496 12.9497 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 k = 0.1250 0.2165-0.0000 ( 6893 PWs) bands (ev): -1.9691 -1.9691 -1.7239 -1.7239 -0.9154 -0.9154 -0.5691 -0.5691 5.1612 5.1612 5.2637 5.2637 5.5736 5.5736 5.9311 5.9311 6.1746 6.1746 6.2953 6.2953 6.5205 6.5205 7.1230 7.1230 7.7298 7.7298 7.8117 7.8117 7.9683 7.9683 7.9966 7.9966 8.4697 8.4697 8.5380 8.5380 8.5772 8.5772 8.7909 8.7909 8.9143 8.9143 9.1452 9.1452 9.5776 9.5776 9.6527 9.6527 9.6889 9.6889 10.0172 10.0172 10.8706 10.8706 10.9437 10.9437 10.9635 10.9635 11.3159 11.3159 11.8586 11.8586 11.9331 11.9331 12.5508 12.5508 12.8133 12.8133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9419 0.9419 0.7909 0.7909 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 0.1017 ( 6862 PWs) bands (ev): -1.9196 -1.9196 -1.8006 -1.8006 -0.8141 -0.8141 -0.6444 -0.6444 5.1669 5.1669 5.2202 5.2202 5.6608 5.6608 5.8156 5.8156 6.2448 6.2448 6.2847 6.2847 6.6900 6.6900 7.0151 7.0151 7.7255 7.7255 7.7854 7.7854 7.8602 7.8602 7.9344 7.9344 8.4655 8.4655 8.5038 8.5038 8.6570 8.6570 8.7611 8.7611 9.0405 9.0405 9.1595 9.1595 9.5671 9.5671 9.6464 9.6464 9.8540 9.8540 10.0544 10.0544 10.4989 10.4989 10.5273 10.5273 11.4222 11.4222 11.7322 11.7322 11.9066 11.9066 12.0862 12.0862 12.5550 12.5550 12.5713 12.5713 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 k = 0.1250 0.3608-0.0000 ( 6855 PWs) bands (ev): -1.4717 -1.4717 -1.3664 -1.3664 -0.6334 -0.6334 -0.5302 -0.5302 4.6953 4.6953 5.0074 5.0074 5.5385 5.5385 5.8738 5.8738 6.3068 6.3068 6.4391 6.4391 6.5684 6.5684 6.7973 6.7973 7.3243 7.3243 7.5040 7.5040 7.6183 7.6183 7.6614 7.6614 8.2153 8.2153 8.5080 8.5080 8.5520 8.5520 8.6093 8.6093 8.9517 8.9517 9.1170 9.1170 9.2158 9.2158 9.3231 9.3231 9.6113 9.6113 9.8831 9.8831 10.3597 10.3597 10.4546 10.4546 11.3548 11.3548 11.3808 11.3808 12.2148 12.2148 12.4542 12.4542 12.9122 12.9122 13.0398 13.0399 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 k = 0.1250 0.3608 0.1017 ( 6855 PWs) bands (ev): -1.4478 -1.4478 -1.3954 -1.3954 -0.6048 -0.6048 -0.5535 -0.5535 4.7595 4.7595 4.9124 4.9124 5.6027 5.6027 5.7509 5.7509 6.3716 6.3716 6.4230 6.4230 6.7253 6.7253 6.8396 6.8396 7.2553 7.2553 7.3663 7.3663 7.6247 7.6247 7.6479 7.6479 8.2999 8.2999 8.4518 8.4518 8.5380 8.5380 8.6254 8.6254 8.9944 8.9944 9.0771 9.0771 9.2173 9.2173 9.3239 9.3239 9.6798 9.6798 9.9286 9.9286 10.1283 10.1283 10.4233 10.4233 11.5112 11.5112 11.7828 11.7828 12.2023 12.2023 12.3275 12.3275 12.5530 12.5530 12.8069 12.8069 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 k = 0.1250 0.5052-0.0000 ( 6852 PWs) bands (ev): -1.0947 -1.0947 -1.0781 -1.0781 -0.4256 -0.4256 -0.4242 -0.4242 4.1292 4.1292 4.5133 4.5133 5.4397 5.4397 6.0467 6.0467 6.3693 6.3693 6.5081 6.5081 6.8343 6.8343 6.9668 6.9668 7.0833 7.0833 7.1688 7.1688 7.3457 7.3457 7.4762 7.4762 8.0313 8.0313 8.2795 8.2795 8.5403 8.5403 8.6184 8.6184 8.8482 8.8482 8.9023 8.9023 9.0647 9.0647 9.3827 9.3827 9.7190 9.7190 9.9125 9.9125 9.9949 9.9949 10.2048 10.2048 11.7953 11.7953 11.8859 11.8859 12.4991 12.4991 12.6652 12.6652 12.8127 12.8127 12.9930 12.9932 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 k = 0.1250 0.5052 0.1017 ( 6860 PWs) bands (ev): -1.0907 -1.0907 -1.0821 -1.0821 -0.4253 -0.4253 -0.4246 -0.4246 4.2040 4.2040 4.3889 4.3889 5.5987 5.5987 5.8799 5.8799 6.4479 6.4479 6.5056 6.5056 6.8812 6.8812 6.9803 6.9803 7.0216 7.0216 7.0903 7.0903 7.4110 7.4110 7.4712 7.4712 8.0764 8.0764 8.2452 8.2452 8.5545 8.5545 8.6042 8.6042 8.8854 8.8854 8.9710 8.9710 9.0444 9.0444 9.2204 9.2204 9.6862 9.6862 9.7852 9.7852 10.1770 10.1770 10.2696 10.2696 11.7730 11.7730 11.9261 11.9261 12.4955 12.4955 12.6391 12.6391 12.8507 12.8507 12.9213 12.9213 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 k = 0.2500 0.4330-0.0000 ( 6852 PWs) bands (ev): -1.0979 -1.0979 -1.0806 -1.0806 -0.4401 -0.4401 -0.4287 -0.4287 4.5167 4.5167 4.6493 4.6493 5.6759 5.6759 5.7282 5.7282 6.0673 6.0673 6.3233 6.3233 6.7935 6.7935 6.9457 6.9457 7.0686 7.0686 7.1107 7.1107 7.1702 7.1702 7.2447 7.2447 8.0992 8.0992 8.2728 8.2728 8.5350 8.5350 8.6703 8.6703 8.8895 8.8895 8.9749 8.9749 9.1016 9.1016 9.5320 9.5320 9.6064 9.6064 9.9243 9.9243 10.2346 10.2346 10.5105 10.5105 11.3284 11.3284 11.7413 11.7413 12.4188 12.4188 12.6873 12.6873 12.7397 12.7397 13.0720 13.0720 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 k = 0.2500 0.4330 0.1017 ( 6871 PWs) bands (ev): -1.0939 -1.0939 -1.0846 -1.0846 -0.4373 -0.4373 -0.4316 -0.4316 4.5484 4.5484 4.6201 4.6201 5.6709 5.6709 5.7047 5.7047 6.1289 6.1289 6.2560 6.2560 6.8457 6.8457 6.9753 6.9753 7.0156 7.0156 7.0979 7.0979 7.1868 7.1868 7.2531 7.2531 8.1119 8.1119 8.2577 8.2577 8.5535 8.5535 8.6350 8.6350 8.9724 8.9724 9.0139 9.0139 9.1027 9.1027 9.3100 9.3100 9.6352 9.6352 9.7905 9.7905 10.4372 10.4372 10.9029 10.9029 10.9718 10.9718 11.6448 11.6448 12.2739 12.2739 12.7589 12.7589 12.7841 12.7841 12.9925 12.9926 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 0.9969 0.9969 0.6738 0.6738 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 ( 6872 PWs) bands (ev): -0.9574 -0.9574 -0.9521 -0.9521 -0.3584 -0.3584 -0.3430 -0.3430 4.4310 4.4310 4.5942 4.5942 5.4392 5.4392 5.7240 5.7240 5.8870 5.8870 6.4800 6.4800 6.7675 6.7675 6.8414 6.8414 6.9434 6.9434 7.0453 7.0453 7.0796 7.0796 7.2211 7.2211 8.0675 8.0675 8.2321 8.2321 8.5378 8.5378 8.6476 8.6476 8.8476 8.8476 8.8775 8.8775 8.9860 8.9860 9.6833 9.6833 9.8056 9.8056 9.9055 9.9055 9.9106 9.9106 10.8700 10.8700 11.4930 11.4930 11.9173 11.9173 12.2820 12.2820 12.5189 12.5189 12.6041 12.6041 12.7874 12.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1017 ( 6860 PWs) bands (ev): -0.9573 -0.9573 -0.9522 -0.9522 -0.3546 -0.3546 -0.3469 -0.3469 4.4668 4.4668 4.5541 4.5541 5.4718 5.4718 5.5802 5.5802 6.1222 6.1222 6.4244 6.4244 6.6446 6.6446 6.7333 6.7333 7.0304 7.0304 7.0805 7.0805 7.1443 7.1443 7.1988 7.1988 8.0733 8.0733 8.2341 8.2341 8.5511 8.5511 8.6168 8.6168 8.8595 8.8595 8.9839 8.9839 9.0200 9.0200 9.3930 9.3930 9.7092 9.7092 9.7907 9.7907 10.4241 10.4241 10.8469 10.8469 11.4111 11.4111 11.7846 11.7846 12.0531 12.0531 12.3485 12.3485 12.8452 12.8452 13.0239 13.0241 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 the Fermi energy is 10.9816 ev ! total energy = -322.84379382 Ry Harris-Foulkes estimate = -322.84379382 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70.12267470 Ry hartree contribution = 87.44108438 Ry xc contribution = -156.53171896 Ry ewald contribution = -183.63028522 Ry smearing contrib. (-TS) = -0.00019932 Ry convergence has been achieved in 18 iterations Writing output data file Zr2NiAs2.save init_run : 2.37s CPU 2.45s WALL ( 1 calls) electrons : 79.05s CPU 80.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.06s CPU 2.10s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 69.04s CPU 70.01s WALL ( 18 calls) sum_band : 9.00s CPU 9.15s WALL ( 18 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.06s CPU 0.07s WALL ( 19 calls) newd : 0.86s CPU 0.89s WALL ( 19 calls) mix_rho : 0.08s CPU 0.07s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.28s WALL ( 740 calls) cegterg : 66.39s CPU 67.13s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.99s WALL ( 360 calls) addusdens : 0.56s CPU 0.58s WALL ( 18 calls) Called by *egterg: h_psi : 41.70s CPU 42.13s WALL ( 1829 calls) s_psi : 2.42s CPU 2.41s WALL ( 1829 calls) g_psi : 0.11s CPU 0.12s WALL ( 1449 calls) cdiaghg : 15.14s CPU 15.32s WALL ( 1809 calls) cegterg:over : 2.84s CPU 2.89s WALL ( 1449 calls) cegterg:upda : 2.60s CPU 2.61s WALL ( 1449 calls) cegterg:last : 1.22s CPU 1.23s WALL ( 435 calls) cdiaghg:chol : 0.80s CPU 0.91s WALL ( 1809 calls) cdiaghg:inve : 0.64s CPU 0.60s WALL ( 1809 calls) cdiaghg:para : 0.93s CPU 1.03s WALL ( 3618 calls) Called by h_psi: h_psi:vloc : 35.16s CPU 35.63s WALL ( 1829 calls) h_psi:vnl : 6.32s CPU 6.32s WALL ( 1829 calls) add_vuspsi : 3.08s CPU 3.06s WALL ( 1829 calls) General routines calbec : 4.24s CPU 4.30s WALL ( 2189 calls) fft : 0.13s CPU 0.15s WALL ( 573 calls) ffts : 0.03s CPU 0.03s WALL ( 148 calls) fftw : 38.50s CPU 38.89s WALL ( 346464 calls) interpolate : 0.09s CPU 0.08s WALL ( 148 calls) Parallel routines fft_scatter : 12.14s CPU 12.09s WALL ( 347185 calls) PWSCF : 1m24.28s CPU 1m26.63s WALL This run was terminated on: 20:30:46 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=