Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:54 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 22 19 5 1776 1375 211 Max 23 20 6 1791 1395 228 Sum 817 685 199 64211 49945 7913 bravais-lattice index = 14 lattice parameter (alat) = 7.0770 a.u. unit-cell volume = 1048.4200 (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)= 7.077024 celldm(2)= 1.000000 celldm(3)= 3.415487 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 3.415487 ) 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 0.292784 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 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 ) ( -1.7077437 ) 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 ) ( 1.7077437 ) 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 ) ( -1.7077437 ) 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 ) ( -1.7077437 ) 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 ) ( 1.7077437 ) 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 ) ( 1.7077437 ) 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 ) ( 1.7077437 ) 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 ) ( -1.7077437 ) 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 ) ( 1.7077437 ) 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 ) ( 1.7077437 ) 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 ) ( -1.7077437 ) 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 ) ( -1.7077437 ) 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 0.0975947), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0975947), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0975947), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0975947), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0975947), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0975947), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0975947), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0975947), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0975947), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0975947), 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: 64211 G-vectors FFT dimensions: ( 36, 36, 120) Smooth grid: 49945 G-vectors FFT dimensions: ( 32, 32, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 368, 68) NL pseudopotentials 0.75 Mb ( 184, 268) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1791) G-vector shells 0.01 Mb ( 907) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.53 Mb ( 368, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.56 Mb ( 268, 2, 68) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 55.99021, renormalised to 56.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.4 secs total energy = -296.25153550 Ry Harris-Foulkes estimate = -297.58409486 Ry estimated scf accuracy < 1.57823490 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 9.9 total cpu time spent up to now is 15.5 secs total energy = -290.28855714 Ry Harris-Foulkes estimate = -305.83524525 Ry estimated scf accuracy < 119.90767795 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 5.0 total cpu time spent up to now is 21.5 secs total energy = -297.35401042 Ry Harris-Foulkes estimate = -297.46215278 Ry estimated scf accuracy < 0.61572167 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 1.9 total cpu time spent up to now is 24.5 secs total energy = -297.35943894 Ry Harris-Foulkes estimate = -297.39753117 Ry estimated scf accuracy < 0.32191158 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 1.1 total cpu time spent up to now is 27.3 secs total energy = -297.34811512 Ry Harris-Foulkes estimate = -297.37268708 Ry estimated scf accuracy < 0.14460041 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 3.1 total cpu time spent up to now is 30.6 secs total energy = -297.36144320 Ry Harris-Foulkes estimate = -297.36366052 Ry estimated scf accuracy < 0.01015099 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 6.4 total cpu time spent up to now is 37.1 secs total energy = -297.36918998 Ry Harris-Foulkes estimate = -297.36941058 Ry estimated scf accuracy < 0.00121541 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.17E-06, avg # of iterations = 8.1 total cpu time spent up to now is 41.7 secs total energy = -297.36910607 Ry Harris-Foulkes estimate = -297.36929251 Ry estimated scf accuracy < 0.00130648 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.17E-06, avg # of iterations = 2.9 total cpu time spent up to now is 45.0 secs total energy = -297.36903857 Ry Harris-Foulkes estimate = -297.36916766 Ry estimated scf accuracy < 0.00064430 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.2 total cpu time spent up to now is 48.7 secs total energy = -297.36910352 Ry Harris-Foulkes estimate = -297.36913657 Ry estimated scf accuracy < 0.00005454 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 4.8 total cpu time spent up to now is 54.1 secs total energy = -297.36913426 Ry Harris-Foulkes estimate = -297.36914205 Ry estimated scf accuracy < 0.00008897 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 1.1 total cpu time spent up to now is 56.9 secs total energy = -297.36913221 Ry Harris-Foulkes estimate = -297.36913611 Ry estimated scf accuracy < 0.00003564 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-08, avg # of iterations = 1.7 total cpu time spent up to now is 59.8 secs total energy = -297.36913302 Ry Harris-Foulkes estimate = -297.36913397 Ry estimated scf accuracy < 0.00000511 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 4.8 total cpu time spent up to now is 64.2 secs total energy = -297.36913434 Ry Harris-Foulkes estimate = -297.36913454 Ry estimated scf accuracy < 0.00000084 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.1 total cpu time spent up to now is 67.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6229 PWs) bands (ev): -1.6417 -1.6417 -1.2702 -1.2702 -0.2348 -0.2348 0.4497 0.4497 4.9042 4.9042 6.1197 6.1197 6.1563 6.1563 6.2398 6.2398 6.2597 6.2597 6.3026 6.3026 7.2664 7.2664 8.0636 8.0636 8.0843 8.0843 8.5426 8.5426 8.6725 8.6725 8.6749 8.6749 8.7856 8.7856 8.8034 8.8034 9.2308 9.2308 9.3102 9.3102 10.2819 10.2819 10.3073 10.3073 10.3837 10.3837 10.4908 10.4908 11.3746 11.3746 11.5264 11.5264 11.5771 11.5771 11.8373 11.8373 11.8665 11.8665 11.8856 11.8856 11.9213 11.9213 12.1909 12.1909 12.2263 12.2263 12.2394 12.2394 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 0.5964 0.5964 0.0343 0.0343 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 0.0976 ( 6180 PWs) bands (ev): -1.5707 -1.5707 -1.3930 -1.3930 -0.0412 -0.0412 0.2922 0.2922 5.1535 5.1535 5.7580 5.7580 6.1514 6.1514 6.1892 6.1892 6.2210 6.2210 6.2620 6.2620 7.7546 7.7546 8.1748 8.1748 8.1941 8.1941 8.3451 8.3451 8.4388 8.4388 8.4477 8.4477 8.9530 8.9530 8.9760 8.9760 9.1335 9.1335 9.1911 9.1911 10.3841 10.3841 10.4327 10.4327 10.5136 10.5136 10.5280 10.5280 11.0332 11.0332 11.0424 11.0424 11.4950 11.4950 11.7926 11.7926 11.9031 11.9031 11.9359 11.9359 11.9368 11.9368 11.9420 11.9420 12.7300 12.7300 12.7397 12.7397 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 0.9366 0.9366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6196 PWs) bands (ev): -1.4491 -1.4491 -1.1250 -1.1250 -0.1032 -0.1032 0.4557 0.4557 5.1398 5.1398 5.9628 5.9628 6.0374 6.0374 6.2492 6.2492 6.3820 6.3820 6.4925 6.4925 6.7967 6.7967 8.1793 8.1793 8.2533 8.2533 8.3685 8.3685 8.4448 8.4448 8.6687 8.6687 8.7775 8.7775 8.7899 8.7899 9.0365 9.0365 9.1133 9.1133 9.7733 9.7733 10.0962 10.0962 10.2508 10.2508 10.2783 10.2783 10.5609 10.5609 10.7746 10.7746 11.3874 11.3874 11.6602 11.6602 12.0010 12.0010 12.0173 12.0173 12.3598 12.3598 12.4558 12.4558 12.6661 12.6661 12.9677 12.9678 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 0.0001 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 0.0976 ( 6216 PWs) bands (ev): -1.3854 -1.3854 -1.2291 -1.2291 0.0555 0.0555 0.3289 0.3289 5.3218 5.3218 5.7404 5.7404 6.0760 6.0760 6.2025 6.2025 6.2807 6.2807 6.3464 6.3464 7.3250 7.3250 7.9652 7.9652 8.2791 8.2791 8.3637 8.3637 8.3684 8.3684 8.5069 8.5069 8.8557 8.8557 8.9167 8.9167 8.9785 8.9785 9.0477 9.0477 9.9254 9.9254 10.1586 10.1586 10.2784 10.2784 10.3932 10.3932 10.4637 10.4637 10.6428 10.6428 11.3056 11.3056 11.5014 11.5014 12.0036 12.0036 12.0944 12.0944 12.3267 12.3267 12.7087 12.7087 12.8632 12.8632 12.9753 12.9753 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 0.9028 0.9028 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 ( 6256 PWs) bands (ev): -0.9320 -0.9320 -0.7408 -0.7408 0.2273 0.2273 0.4884 0.4884 5.4046 5.4046 5.6914 5.6914 5.7079 5.7079 6.2583 6.2583 6.5398 6.5398 6.6622 6.6622 6.8759 6.8759 7.3043 7.3043 7.8979 7.8979 8.1484 8.1484 8.3786 8.3786 8.6114 8.6114 8.6644 8.6644 8.7557 8.7557 8.8021 8.8021 9.1368 9.1368 9.2392 9.2392 9.5298 9.5298 9.9458 9.9458 10.0488 10.0488 10.1796 10.1796 10.2613 10.2613 10.8917 10.8917 10.9227 10.9227 11.8303 11.8303 12.3988 12.3988 12.5555 12.5555 12.8093 12.8093 13.0402 13.0402 13.5438 13.5438 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 0.0976 ( 6248 PWs) bands (ev): -0.8910 -0.8910 -0.7967 -0.7967 0.3005 0.3005 0.4297 0.4297 5.4269 5.4269 5.5192 5.5192 5.9318 5.9318 6.1472 6.1472 6.5680 6.5680 6.6289 6.6289 7.0345 7.0345 7.2685 7.2685 7.8302 7.8302 7.9926 7.9926 8.4496 8.4496 8.5894 8.5894 8.7422 8.7422 8.7848 8.7848 8.8157 8.8157 9.0210 9.0210 9.3686 9.3686 9.4943 9.4943 9.9980 9.9980 10.1092 10.1092 10.1456 10.1456 10.2891 10.2891 10.6959 10.6959 10.8012 10.8012 12.2708 12.2708 12.4291 12.4291 12.5175 12.5175 12.9445 12.9445 13.0643 13.0643 13.2946 13.2946 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 ( 6248 PWs) bands (ev): -0.3377 -0.3377 -0.2927 -0.2927 0.5768 0.5768 0.6174 0.6174 4.6951 4.6951 5.0474 5.0474 5.7465 5.7465 6.5298 6.5298 6.8414 6.8414 6.8915 6.8915 7.0486 7.0486 7.1761 7.1761 7.4387 7.4387 7.7057 7.7057 8.1720 8.1720 8.2658 8.2658 8.3880 8.3880 8.7621 8.7621 8.8032 8.8032 8.8822 8.8822 9.1834 9.1834 9.3969 9.3969 9.4382 9.4382 9.8442 9.8442 10.1392 10.1392 10.1585 10.1585 10.4238 10.4238 10.4618 10.4618 12.1160 12.1160 12.8437 12.8437 13.0180 13.0180 13.1909 13.1909 13.5551 13.5552 13.7201 13.7201 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 0.0976 ( 6259 PWs) bands (ev): -0.3267 -0.3267 -0.3043 -0.3043 0.5873 0.5873 0.6075 0.6075 4.7615 4.7615 4.9282 4.9282 5.9216 5.9216 6.2620 6.2620 6.9254 6.9254 7.0041 7.0041 7.0652 7.0652 7.2535 7.2535 7.3610 7.3610 7.5570 7.5570 8.2947 8.2947 8.3541 8.3541 8.3702 8.3702 8.6454 8.6454 8.8155 8.8155 8.8570 8.8570 9.2271 9.2271 9.3298 9.3298 9.5325 9.5325 9.7342 9.7342 10.1260 10.1260 10.2288 10.2288 10.3316 10.3316 10.4989 10.4989 12.3453 12.3453 12.8337 12.8337 13.0138 13.0138 13.1889 13.1889 13.5437 13.5437 13.6688 13.6689 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 ( 6262 PWs) bands (ev): -0.1210 -0.1210 -0.0596 -0.0596 0.7270 0.7270 0.7846 0.7846 4.2334 4.2334 4.7423 4.7423 5.6914 5.6914 6.6776 6.6776 6.8160 6.8160 7.0724 7.0724 7.2302 7.2302 7.2734 7.2734 7.2787 7.2787 7.7019 7.7019 7.9025 7.9025 8.1646 8.1646 8.2213 8.2213 8.5486 8.5486 8.8052 8.8052 8.9808 8.9808 9.0472 9.0472 9.1334 9.1334 9.4525 9.4525 9.7782 9.7782 10.2156 10.2156 10.2315 10.2315 10.2724 10.2724 10.3315 10.3315 12.3100 12.3100 13.0565 13.0565 13.1277 13.1277 13.7450 13.7451 13.7962 13.7963 14.0296 14.0299 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 0.0976 ( 6274 PWs) bands (ev): -0.1065 -0.1065 -0.0759 -0.0759 0.7424 0.7424 0.7712 0.7712 4.3245 4.3245 4.5620 4.5620 5.9514 5.9514 6.3887 6.3887 6.9848 6.9848 7.1175 7.1175 7.1561 7.1561 7.2196 7.2196 7.3400 7.3400 7.5074 7.5074 8.1428 8.1428 8.1981 8.1981 8.2136 8.2136 8.4467 8.4467 8.8236 8.8236 8.8847 8.8847 9.1339 9.1339 9.3041 9.3041 9.3327 9.3327 9.6271 9.6271 10.1425 10.1425 10.1789 10.1789 10.3913 10.3913 10.4179 10.4179 12.4485 12.4485 12.8518 12.8518 13.2538 13.2538 13.5976 13.5976 13.8544 13.8545 13.9892 13.9892 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 ( 6254 PWs) bands (ev): -1.0925 -1.0925 -0.8589 -0.8589 0.1285 0.1285 0.4746 0.4746 5.5647 5.5647 5.6012 5.6012 5.8399 5.8399 6.3562 6.3562 6.4281 6.4281 6.5258 6.5258 6.7900 6.7900 7.6328 7.6328 8.0401 8.0401 8.2728 8.2728 8.2979 8.2979 8.4660 8.4660 8.7460 8.7460 8.8067 8.8067 8.8596 8.8596 9.0907 9.0907 9.3834 9.3834 9.5910 9.5910 9.9879 9.9879 10.0775 10.0775 10.2394 10.2394 10.4661 10.4661 11.3392 11.3392 11.3742 11.3742 11.5282 11.5282 11.8879 11.8879 12.4743 12.4743 12.5927 12.5927 13.4616 13.4616 13.5564 13.5564 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 0.5646 0.5646 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 0.0976 ( 6257 PWs) bands (ev): -1.0439 -1.0439 -0.9294 -0.9294 0.2264 0.2264 0.3971 0.3971 5.5574 5.5574 5.5808 5.5808 5.9356 5.9356 6.1346 6.1346 6.5156 6.5156 6.5253 6.5253 7.0433 7.0433 7.4764 7.4764 7.9986 7.9986 8.1706 8.1706 8.3208 8.3208 8.4232 8.4232 8.7547 8.7547 8.7869 8.7869 8.9407 8.9407 9.0544 9.0544 9.4835 9.4835 9.5949 9.5949 10.0703 10.0703 10.1249 10.1249 10.2743 10.2743 10.4564 10.4564 10.9883 10.9883 11.0061 11.0061 11.9931 11.9931 12.2812 12.2812 12.5453 12.5453 12.7334 12.7334 13.2099 13.2099 13.3095 13.3095 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 ( 6248 PWs) bands (ev): -0.5190 -0.5190 -0.4321 -0.4321 0.4717 0.4717 0.5497 0.5497 5.0879 5.0879 5.3358 5.3358 5.9470 5.9470 6.2889 6.2889 6.6845 6.6845 6.7602 6.7602 6.9561 6.9561 7.1179 7.1179 7.5689 7.5689 7.7693 7.7693 8.0608 8.0608 8.1335 8.1335 8.5157 8.5157 8.7950 8.7950 8.8570 8.8570 8.8903 8.8903 9.2366 9.2366 9.4348 9.4348 9.7280 9.7280 9.8611 9.8611 10.0049 10.0049 10.2427 10.2427 10.7638 10.7638 10.9108 10.9108 11.8617 11.8617 12.0039 12.0039 12.9472 12.9472 13.1971 13.1971 13.8154 13.8155 13.8599 13.8600 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 0.0976 ( 6266 PWs) bands (ev): -0.4986 -0.4986 -0.4553 -0.4553 0.4928 0.4928 0.5316 0.5316 5.1427 5.1427 5.2652 5.2652 6.0067 6.0067 6.1611 6.1611 6.7175 6.7175 6.7496 6.7496 7.1235 7.1235 7.1920 7.1920 7.4847 7.4847 7.6202 7.6202 8.0850 8.0850 8.1130 8.1130 8.6046 8.6046 8.7574 8.7574 8.8232 8.8232 8.9060 8.9060 9.2833 9.2833 9.3825 9.3825 9.7310 9.7310 9.8550 9.8550 10.0680 10.0680 10.2584 10.2584 10.6162 10.6162 10.8614 10.8614 12.0483 12.0483 12.3300 12.3300 12.9019 12.9019 13.0586 13.0586 13.2855 13.2855 13.5336 13.5336 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 ( 6294 PWs) bands (ev): -0.1026 -0.1026 -0.0730 -0.0730 0.7249 0.7249 0.7400 0.7400 4.5183 4.5183 4.8539 4.8539 5.8737 5.8737 6.4991 6.4991 6.6487 6.6487 6.8810 6.8810 7.2006 7.2006 7.2299 7.2299 7.2769 7.2769 7.6102 7.6102 7.7455 7.7455 7.9288 7.9288 8.2694 8.2694 8.4837 8.4837 8.8314 8.8314 8.8960 8.8960 9.1252 9.1252 9.3197 9.3197 9.5655 9.5655 9.7186 9.7186 10.1689 10.1689 10.2329 10.2329 10.4027 10.4027 10.7217 10.7217 12.2151 12.2151 12.5431 12.5431 13.3678 13.3678 13.5846 13.5846 13.6161 13.6161 14.0104 14.0106 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 0.0976 ( 6277 PWs) bands (ev): -0.0954 -0.0954 -0.0804 -0.0804 0.7288 0.7288 0.7364 0.7364 4.5850 4.5850 4.7474 4.7474 6.0229 6.0229 6.3040 6.3040 6.7699 6.7699 6.8631 6.8631 7.1869 7.1869 7.2105 7.2105 7.3413 7.3413 7.4906 7.4906 7.8275 7.8275 7.9039 7.9039 8.3085 8.3085 8.4588 8.4588 8.8403 8.8403 8.8913 8.8913 9.2184 9.2184 9.3481 9.3481 9.5139 9.5139 9.5511 9.5511 10.1449 10.1449 10.2358 10.2358 10.5435 10.5435 10.6979 10.6979 12.2899 12.2899 12.4902 12.4902 13.3731 13.3731 13.4884 13.4884 13.7610 13.7610 13.8587 13.8588 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 ( 6270 PWs) bands (ev): -0.0889 -0.0889 -0.0805 -0.0805 0.6965 0.6965 0.7228 0.7228 4.9222 4.9222 4.9867 4.9867 6.1344 6.1344 6.1723 6.1723 6.4910 6.4910 6.5804 6.5804 7.1731 7.1731 7.2588 7.2588 7.2741 7.2741 7.5115 7.5115 7.6091 7.6091 7.6508 7.6508 8.3010 8.3010 8.4587 8.4587 8.8167 8.8167 8.9530 8.9530 9.1535 9.1535 9.4331 9.4331 9.5784 9.5784 9.9055 9.9055 10.0443 10.0443 10.1863 10.1863 10.7469 10.7469 11.0882 11.0882 11.6827 11.6827 12.4872 12.4872 13.0861 13.0861 13.3695 13.3695 13.7065 13.7065 13.9766 13.9776 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 0.0976 ( 6270 PWs) bands (ev): -0.0874 -0.0874 -0.0819 -0.0819 0.7029 0.7029 0.7161 0.7161 4.9398 4.9398 4.9724 4.9724 6.1319 6.1319 6.1613 6.1613 6.5169 6.5169 6.5638 6.5638 7.1613 7.1613 7.2051 7.2051 7.3499 7.3499 7.4697 7.4697 7.6356 7.6356 7.6590 7.6590 8.3121 8.3121 8.4463 8.4463 8.8356 8.8356 8.9245 8.9245 9.2864 9.2864 9.4337 9.4337 9.5756 9.5756 9.6230 9.6230 10.0787 10.0787 10.1984 10.1984 10.8879 10.8879 11.3509 11.3509 11.4982 11.4982 12.2060 12.2060 13.0358 13.0358 13.5992 13.5993 13.7922 13.7922 13.9849 13.9850 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 0.9215 0.9215 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 ( 6294 PWs) bands (ev): 0.0725 0.0725 0.0822 0.0822 0.8171 0.8171 0.8281 0.8281 4.8360 4.8360 4.9418 4.9418 5.8680 5.8680 6.1457 6.1457 6.3589 6.3589 6.6912 6.6912 6.9515 6.9515 7.2670 7.2670 7.3418 7.3418 7.3885 7.3885 7.4660 7.4660 7.6623 7.6623 8.2418 8.2418 8.3916 8.3916 8.8051 8.8051 8.9386 8.9386 9.1265 9.1265 9.2865 9.2865 9.4360 9.4360 10.0993 10.0993 10.2313 10.2313 10.2722 10.2722 10.3311 10.3311 11.5297 11.5297 11.7815 11.7815 12.7626 12.7626 13.0944 13.0944 13.3675 13.3675 13.3997 13.3997 13.6836 13.6837 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 0.5361 0.5361 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 0.0976 ( 6285 PWs) bands (ev): 0.0739 0.0739 0.0807 0.0807 0.8198 0.8198 0.8254 0.8254 4.8620 4.8620 4.9162 4.9162 5.9044 5.9044 6.0181 6.0181 6.5247 6.5247 6.6679 6.6679 6.9622 6.9622 7.0810 7.0810 7.4059 7.4059 7.4656 7.4656 7.4974 7.4974 7.5941 7.5941 8.2489 8.2489 8.3946 8.3946 8.8263 8.8263 8.9105 8.9105 9.2651 9.2651 9.3073 9.3073 9.4348 9.4348 9.6876 9.6876 10.2248 10.2248 10.3058 10.3058 10.7476 10.7476 11.2680 11.2680 11.9694 11.9694 12.4423 12.4423 13.0283 13.0283 13.2939 13.2939 13.7093 13.7093 13.8428 13.8429 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 11.5317 ev ! total energy = -297.36913448 Ry Harris-Foulkes estimate = -297.36913449 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.99998691 Ry hartree contribution = 88.18915763 Ry xc contribution = -128.09283045 Ry ewald contribution = -187.46530094 Ry smearing contrib. (-TS) = -0.00017381 Ry convergence has been achieved in 15 iterations Writing output data file Zr2NiP2.save init_run : 2.16s CPU 2.26s WALL ( 1 calls) electrons : 62.37s CPU 63.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.95s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 52.85s CPU 53.63s WALL ( 15 calls) sum_band : 7.92s CPU 8.05s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 16 calls) v_h : 0.01s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.05s WALL ( 16 calls) newd : 1.52s CPU 1.54s WALL ( 16 calls) mix_rho : 0.06s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.27s WALL ( 620 calls) cegterg : 49.08s CPU 49.84s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.97s CPU 2.05s WALL ( 300 calls) addusdens : 0.76s CPU 0.76s WALL ( 15 calls) Called by *egterg: h_psi : 27.86s CPU 28.60s WALL ( 1546 calls) s_psi : 3.35s CPU 3.29s WALL ( 1546 calls) g_psi : 0.07s CPU 0.08s WALL ( 1226 calls) cdiaghg : 13.59s CPU 13.03s WALL ( 1526 calls) cegterg:over : 2.02s CPU 2.15s WALL ( 1226 calls) cegterg:upda : 1.53s CPU 1.87s WALL ( 1226 calls) cegterg:last : 0.74s CPU 0.85s WALL ( 351 calls) cdiaghg:chol : 0.79s CPU 0.77s WALL ( 1526 calls) cdiaghg:inve : 0.52s CPU 0.51s WALL ( 1526 calls) cdiaghg:para : 0.70s CPU 0.88s WALL ( 3052 calls) Called by h_psi: h_psi:vloc : 20.27s CPU 20.96s WALL ( 1546 calls) h_psi:vnl : 7.48s CPU 7.52s WALL ( 1546 calls) add_vuspsi : 3.81s CPU 4.06s WALL ( 1546 calls) General routines calbec : 4.96s CPU 4.59s WALL ( 1846 calls) fft : 0.12s CPU 0.12s WALL ( 480 calls) ffts : 0.00s CPU 0.02s WALL ( 124 calls) fftw : 22.12s CPU 22.84s WALL ( 279580 calls) interpolate : 0.05s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 9.38s CPU 9.89s WALL ( 280184 calls) PWSCF : 1m 7.76s CPU 1m10.17s WALL This run was terminated on: 20:56: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=