Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:51 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 16 4 1634 878 126 Max 25 17 5 1645 896 139 Sum 1735 1159 313 117803 63809 9439 bravais-lattice index = 14 lattice parameter (alat) = 9.7661 a.u. unit-cell volume = 1617.0815 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 9.766104 celldm(2)= 1.000000 celldm(3)= 2.004644 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 2.004644 ) 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 0.498842 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 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 ) ( -1.0023220 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0023220 ) 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 ) ( -1.0023220 ) 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 ) ( -1.0023220 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0023220 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0023220 ) 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 ) ( 1.0023220 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0023220 ) 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 ) ( 1.0023220 ) 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 ) ( 1.0023220 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0023220 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0023220 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1662806), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1662806), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1662806), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1662806), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1662806), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 117803 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 63809 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 236, 172) NL pseudopotentials 0.73 Mb ( 118, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1638) G-vector shells 0.01 Mb ( 831) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.48 Mb ( 236, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.14 Mb ( 408, 2, 172) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 143.99238, renormalised to 144.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 12.5 secs total energy = -1522.74867033 Ry Harris-Foulkes estimate = -1527.24667229 Ry estimated scf accuracy < 5.23694197 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 7.2 total cpu time spent up to now is 27.7 secs total energy = -1516.42364594 Ry Harris-Foulkes estimate = -1559.36448301 Ry estimated scf accuracy < 284.04687676 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 5.1 total cpu time spent up to now is 41.4 secs total energy = -1526.27446811 Ry Harris-Foulkes estimate = -1527.04791738 Ry estimated scf accuracy < 3.71523518 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 1.9 total cpu time spent up to now is 47.5 secs total energy = -1526.60842395 Ry Harris-Foulkes estimate = -1526.70321476 Ry estimated scf accuracy < 0.35697920 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 4.2 total cpu time spent up to now is 56.1 secs total energy = -1526.63836664 Ry Harris-Foulkes estimate = -1526.66339635 Ry estimated scf accuracy < 0.14506503 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.7 total cpu time spent up to now is 62.0 secs total energy = -1526.64574661 Ry Harris-Foulkes estimate = -1526.65233503 Ry estimated scf accuracy < 0.02060242 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 6.7 total cpu time spent up to now is 73.8 secs total energy = -1526.65141270 Ry Harris-Foulkes estimate = -1526.65352809 Ry estimated scf accuracy < 0.01436898 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 79.4 secs total energy = -1526.65120775 Ry Harris-Foulkes estimate = -1526.65191665 Ry estimated scf accuracy < 0.00258554 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 4.8 total cpu time spent up to now is 88.4 secs total energy = -1526.65161568 Ry Harris-Foulkes estimate = -1526.65171252 Ry estimated scf accuracy < 0.00067290 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.2 total cpu time spent up to now is 94.1 secs total energy = -1526.65161966 Ry Harris-Foulkes estimate = -1526.65164667 Ry estimated scf accuracy < 0.00012741 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-08, avg # of iterations = 3.6 total cpu time spent up to now is 102.2 secs total energy = -1526.65164251 Ry Harris-Foulkes estimate = -1526.65164499 Ry estimated scf accuracy < 0.00001818 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.2 total cpu time spent up to now is 108.5 secs total energy = -1526.65164333 Ry Harris-Foulkes estimate = -1526.65164371 Ry estimated scf accuracy < 0.00000164 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 117.7 secs total energy = -1526.65164375 Ry Harris-Foulkes estimate = -1526.65164384 Ry estimated scf accuracy < 0.00000057 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 1.1 total cpu time spent up to now is 123.4 secs total energy = -1526.65164375 Ry Harris-Foulkes estimate = -1526.65164377 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-11, avg # of iterations = 3.9 total cpu time spent up to now is 131.8 secs total energy = -1526.65164377 Ry Harris-Foulkes estimate = -1526.65164378 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-12, avg # of iterations = 2.4 total cpu time spent up to now is 138.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8051 PWs) bands (ev): -55.0863 -55.0863 -55.0858 -55.0858 -54.6511 -54.6511 -54.6506 -54.6506 -54.5866 -54.5866 -54.5866 -54.5866 -54.5866 -54.5866 -54.5866 -54.5866 -27.9044 -27.9044 -27.9003 -27.9003 -27.5207 -27.5207 -27.5202 -27.5202 -27.5198 -27.5198 -27.5196 -27.5196 -27.3358 -27.3358 -27.3317 -27.3317 -19.2034 -19.2034 -19.1746 -19.1746 -19.1496 -19.1496 -19.1324 -19.1324 -18.9058 -18.9058 -18.9029 -18.9029 -18.8970 -18.8970 -18.8536 -18.8536 -18.7928 -18.7928 -18.7922 -18.7922 -18.7911 -18.7911 -18.7609 -18.7609 -18.6780 -18.6780 -18.6103 -18.6103 -18.2561 -18.2561 -18.2551 -18.2551 5.8434 5.8434 7.1433 7.1433 7.8715 7.8715 9.2098 9.2098 10.9319 10.9319 11.0190 11.0190 11.0633 11.0633 11.0734 11.0734 11.0750 11.0750 11.0945 11.0945 11.1516 11.1516 11.1687 11.1687 11.1690 11.1690 11.1749 11.1749 11.2163 11.2163 11.2321 11.2321 11.3467 11.3467 11.3664 11.3664 11.4361 11.4361 11.5005 11.5005 11.6064 11.6064 11.6096 11.6096 11.6357 11.6357 11.6690 11.6690 11.7712 11.7712 11.9562 11.9562 12.0421 12.0421 12.1857 12.1857 12.1861 12.1861 12.2361 12.2361 12.3318 12.3318 12.5251 12.5251 12.5293 12.5293 12.6273 12.6273 12.6594 12.6594 12.6805 12.6805 12.6980 12.6980 12.9342 12.9342 12.9616 12.9616 13.0289 13.0289 13.0728 13.0728 13.1086 13.1086 13.3083 13.3083 13.3656 13.3656 13.3976 13.3976 13.5132 13.5132 13.7522 13.7522 13.7662 13.7662 14.1048 14.1048 14.3116 14.3116 14.6537 14.6537 14.7596 14.7596 14.7618 14.7618 14.8758 14.8758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9807 0.9807 0.6700 0.6700 0.1271 0.1271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1663 ( 7980 PWs) bands (ev): -55.0861 -55.0861 -55.0859 -55.0859 -54.6510 -54.6510 -54.6506 -54.6506 -54.5865 -54.5865 -54.5865 -54.5865 -54.5865 -54.5865 -54.5865 -54.5865 -27.9032 -27.9032 -27.9012 -27.9012 -27.5203 -27.5203 -27.5201 -27.5201 -27.5195 -27.5195 -27.5194 -27.5194 -27.3348 -27.3348 -27.3325 -27.3325 -19.1965 -19.1965 -19.1821 -19.1821 -19.1450 -19.1450 -19.1365 -19.1365 -18.9034 -18.9034 -18.9027 -18.9027 -18.8903 -18.8903 -18.8685 -18.8685 -18.7922 -18.7922 -18.7913 -18.7913 -18.7838 -18.7838 -18.7682 -18.7682 -18.6579 -18.6579 -18.6246 -18.6246 -18.2558 -18.2558 -18.2552 -18.2552 6.0406 6.0406 6.5887 6.5887 8.4652 8.4652 9.0327 9.0327 10.9924 10.9924 11.0364 11.0364 11.0399 11.0399 11.0467 11.0467 11.0799 11.0799 11.0885 11.0885 11.1434 11.1434 11.1633 11.1633 11.1867 11.1867 11.2091 11.2091 11.2198 11.2198 11.2207 11.2207 11.3546 11.3546 11.3618 11.3618 11.4498 11.4498 11.4851 11.4851 11.6380 11.6380 11.6528 11.6528 11.6781 11.6781 11.7191 11.7191 11.7352 11.7352 11.9298 11.9298 11.9857 11.9857 12.1285 12.1285 12.1947 12.1947 12.2673 12.2673 12.2972 12.2972 12.5174 12.5174 12.5502 12.5502 12.5585 12.5585 12.6252 12.6252 12.7293 12.7293 12.7422 12.7422 12.7468 12.7468 12.8589 12.8589 12.9115 12.9115 13.0653 13.0653 13.1702 13.1702 13.2414 13.2414 13.3145 13.3145 13.3618 13.3618 13.3641 13.3641 13.7965 13.7965 13.8116 13.8116 14.2553 14.2553 14.3203 14.3203 14.8310 14.8310 14.8744 14.8744 14.8949 14.8949 14.9314 14.9314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7790 0.7790 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7992 PWs) bands (ev): -55.0862 -55.0862 -55.0857 -55.0857 -54.6439 -54.6439 -54.6434 -54.6434 -54.5911 -54.5911 -54.5910 -54.5910 -54.5893 -54.5893 -54.5893 -54.5893 -27.9044 -27.9044 -27.9004 -27.9004 -27.5130 -27.5130 -27.5124 -27.5124 -27.5076 -27.5076 -27.5067 -27.5067 -27.3561 -27.3561 -27.3524 -27.3524 -19.2052 -19.2052 -19.1749 -19.1749 -19.1501 -19.1501 -19.1295 -19.1295 -18.9504 -18.9504 -18.9285 -18.9285 -18.9158 -18.9158 -18.8883 -18.8883 -18.7236 -18.7236 -18.7135 -18.7135 -18.7077 -18.7077 -18.6972 -18.6972 -18.6884 -18.6884 -18.6277 -18.6277 -18.3284 -18.3284 -18.3282 -18.3282 6.2540 6.2540 7.5864 7.5864 8.1634 8.1634 9.5912 9.5912 10.2848 10.2848 10.3357 10.3357 10.4298 10.4298 10.4660 10.4660 10.7178 10.7178 10.9050 10.9050 10.9192 10.9192 10.9616 10.9616 11.2288 11.2288 11.2471 11.2471 11.2588 11.2588 11.3122 11.3122 11.3224 11.3224 11.4661 11.4661 11.4857 11.4857 11.5648 11.5648 11.6676 11.6676 11.7271 11.7271 11.7770 11.7770 11.8063 11.8063 11.8401 11.8401 11.8457 11.8457 11.9487 11.9487 11.9880 11.9880 12.1068 12.1068 12.1244 12.1244 12.1288 12.1288 12.2529 12.2529 12.3830 12.3830 12.4077 12.4077 12.5275 12.5275 12.7075 12.7075 12.8119 12.8119 12.9149 12.9149 12.9744 12.9744 13.0574 13.0574 13.2142 13.2142 13.3267 13.3267 13.3997 13.3997 13.5490 13.5490 13.7081 13.7081 13.7357 13.7357 14.0456 14.0456 14.0811 14.0811 14.2482 14.2482 14.4183 14.4183 14.5461 14.5461 14.5909 14.5909 14.9011 14.9011 15.1321 15.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8625 0.8625 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1663 ( 7975 PWs) bands (ev): -55.0861 -55.0861 -55.0859 -55.0859 -54.6437 -54.6437 -54.6435 -54.6435 -54.5910 -54.5910 -54.5910 -54.5910 -54.5893 -54.5893 -54.5893 -54.5893 -27.9033 -27.9033 -27.9014 -27.9014 -27.5130 -27.5130 -27.5124 -27.5124 -27.5075 -27.5075 -27.5068 -27.5068 -27.3551 -27.3551 -27.3531 -27.3531 -19.1982 -19.1982 -19.1832 -19.1832 -19.1444 -19.1444 -19.1341 -19.1341 -18.9487 -18.9487 -18.9286 -18.9286 -18.9150 -18.9150 -18.8941 -18.8941 -18.7225 -18.7225 -18.7150 -18.7150 -18.7061 -18.7061 -18.6979 -18.6979 -18.6716 -18.6716 -18.6410 -18.6410 -18.3282 -18.3282 -18.3281 -18.3281 6.4479 6.4479 6.9934 6.9934 8.8146 8.8146 9.4100 9.4100 10.3774 10.3774 10.4089 10.4089 10.4268 10.4268 10.4520 10.4520 10.7132 10.7132 10.7787 10.7787 10.7878 10.7878 10.8849 10.8849 11.0720 11.0720 11.2178 11.2178 11.2843 11.2843 11.3679 11.3679 11.4380 11.4380 11.5465 11.5465 11.5870 11.5870 11.6296 11.6296 11.6905 11.6905 11.7387 11.7387 11.7570 11.7570 11.7998 11.7998 11.8402 11.8402 11.8939 11.8939 11.9483 11.9483 12.0705 12.0705 12.0999 12.0999 12.1379 12.1379 12.1808 12.1808 12.2525 12.2525 12.2835 12.2835 12.3085 12.3085 12.4642 12.4642 12.5267 12.5267 12.7404 12.7404 12.8857 12.8857 13.0373 13.0373 13.0841 13.0841 13.1762 13.1762 13.2090 13.2090 13.4292 13.4292 13.6151 13.6151 13.6747 13.6747 13.8172 13.8172 13.8963 13.8963 13.9929 13.9929 14.4589 14.4589 14.5503 14.5503 14.6746 14.6746 14.7989 14.7989 14.8534 14.8534 15.0747 15.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9649 0.9649 0.4688 0.4688 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7962 PWs) bands (ev): -55.0861 -55.0861 -55.0858 -55.0858 -54.6258 -54.6258 -54.6255 -54.6255 -54.6054 -54.6054 -54.6052 -54.6052 -54.5931 -54.5931 -54.5931 -54.5931 -27.9046 -27.9046 -27.9006 -27.9006 -27.5030 -27.5030 -27.5027 -27.5027 -27.4666 -27.4666 -27.4649 -27.4649 -27.4077 -27.4077 -27.4048 -27.4048 -19.2075 -19.2075 -19.1755 -19.1755 -19.1546 -19.1546 -19.1233 -19.1233 -18.9984 -18.9984 -18.9634 -18.9634 -18.8506 -18.8506 -18.8392 -18.8392 -18.7482 -18.7482 -18.7123 -18.7123 -18.6147 -18.6147 -18.6137 -18.6137 -18.6072 -18.6072 -18.5893 -18.5893 -18.4819 -18.4819 -18.4809 -18.4809 7.3680 7.3680 8.6862 8.6862 8.9183 8.9183 8.9572 8.9572 9.5491 9.5491 9.7590 9.7590 9.8156 9.8156 9.9964 9.9964 10.0314 10.0314 10.5011 10.5011 10.5400 10.5400 11.0027 11.0027 11.0363 11.0363 11.1345 11.1345 11.1988 11.1988 11.2436 11.2436 11.3307 11.3307 11.4213 11.4213 11.4835 11.4835 11.4977 11.4977 11.5433 11.5433 11.5747 11.5747 11.6970 11.6970 11.7281 11.7281 11.7844 11.7844 11.8286 11.8286 11.9613 11.9613 12.0183 12.0183 12.1407 12.1407 12.2366 12.2366 12.2490 12.2490 12.3067 12.3067 12.3429 12.3429 12.3689 12.3689 12.4117 12.4117 12.5008 12.5008 12.6515 12.6515 12.7877 12.7877 12.9161 12.9161 12.9501 12.9501 13.0693 13.0693 13.3650 13.3650 13.4365 13.4365 13.5489 13.5489 13.8738 13.8738 13.9639 13.9639 14.0743 14.0743 14.3262 14.3262 14.7343 14.7343 14.8851 14.8851 14.9378 14.9378 15.1566 15.1566 15.4155 15.4155 15.6135 15.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7238 0.7238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1663 ( 7980 PWs) bands (ev): -55.0861 -55.0861 -55.0859 -55.0859 -54.6258 -54.6258 -54.6256 -54.6256 -54.6054 -54.6054 -54.6053 -54.6053 -54.5931 -54.5931 -54.5931 -54.5931 -27.9036 -27.9036 -27.9016 -27.9016 -27.5030 -27.5030 -27.5027 -27.5027 -27.4663 -27.4663 -27.4654 -27.4654 -27.4070 -27.4070 -27.4056 -27.4056 -19.2002 -19.2002 -19.1842 -19.1842 -19.1469 -19.1469 -19.1312 -19.1312 -18.9915 -18.9915 -18.9725 -18.9725 -18.8495 -18.8495 -18.8376 -18.8376 -18.7387 -18.7387 -18.7201 -18.7201 -18.6158 -18.6158 -18.6142 -18.6142 -18.6023 -18.6023 -18.5935 -18.5935 -18.4818 -18.4818 -18.4813 -18.4813 7.5432 7.5432 8.0434 8.0434 9.0611 9.0611 9.3390 9.3390 9.6335 9.6335 9.7100 9.7100 9.8205 9.8205 10.0191 10.0191 10.2976 10.2976 10.3742 10.3742 10.4391 10.4391 10.8360 10.8360 10.8511 10.8511 10.9381 10.9381 11.2906 11.2906 11.3537 11.3537 11.3713 11.3713 11.3932 11.3932 11.4386 11.4386 11.4750 11.4750 11.5898 11.5898 11.6605 11.6605 11.7168 11.7168 11.7375 11.7375 11.8960 11.8960 11.9408 11.9408 11.9885 11.9885 12.0816 12.0816 12.1126 12.1126 12.1549 12.1549 12.2898 12.2898 12.3100 12.3100 12.3706 12.3706 12.3911 12.3911 12.4860 12.4860 12.6043 12.6043 12.6515 12.6515 12.7211 12.7211 12.7838 12.7838 12.8013 12.8013 13.0530 13.0530 13.1967 13.1967 13.5127 13.5127 13.8230 13.8230 13.8807 13.8807 14.0027 14.0027 14.0864 14.0864 14.3499 14.3499 14.5171 14.5171 14.6267 14.6267 14.8898 14.8898 14.9788 14.9788 15.4943 15.4943 15.6982 15.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8970 0.8970 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7966 PWs) bands (ev): -55.0862 -55.0862 -55.0858 -55.0858 -54.6313 -54.6313 -54.6310 -54.6310 -54.5965 -54.5965 -54.5965 -54.5965 -54.5964 -54.5964 -54.5963 -54.5963 -27.9046 -27.9046 -27.9005 -27.9005 -27.4931 -27.4931 -27.4925 -27.4925 -27.4923 -27.4923 -27.4908 -27.4908 -27.3918 -27.3918 -27.3888 -27.3888 -19.2064 -19.2064 -19.1754 -19.1754 -19.1543 -19.1543 -19.1231 -19.1231 -18.9399 -18.9399 -18.9319 -18.9319 -18.9210 -18.9210 -18.9044 -18.9044 -18.7315 -18.7315 -18.6945 -18.6945 -18.6386 -18.6386 -18.6312 -18.6312 -18.6243 -18.6243 -18.6118 -18.6118 -18.4374 -18.4374 -18.4341 -18.4341 7.0096 7.0096 8.3385 8.3385 8.6830 8.6830 9.6085 9.6085 9.6477 9.6477 9.9049 9.9049 9.9591 9.9591 10.1175 10.1175 10.1449 10.1449 10.2670 10.2670 10.8187 10.8187 10.8534 10.8534 11.0100 11.0100 11.0414 11.0414 11.1971 11.1971 11.2190 11.2190 11.2675 11.2675 11.2839 11.2839 11.4750 11.4750 11.5619 11.5619 11.5851 11.5851 11.7324 11.7324 11.7543 11.7543 11.7888 11.7888 11.8444 11.8444 11.8868 11.8868 11.9873 11.9873 12.0183 12.0183 12.0903 12.0903 12.1098 12.1098 12.2194 12.2194 12.2664 12.2664 12.2994 12.2994 12.4159 12.4159 12.5019 12.5019 12.5335 12.5335 12.7198 12.7198 13.0087 13.0087 13.0841 13.0841 13.1227 13.1227 13.2044 13.2044 13.2997 13.2997 13.4218 13.4218 13.6195 13.6195 13.6271 13.6271 13.9749 13.9749 14.0768 14.0768 14.2950 14.2950 14.7153 14.7153 14.9438 14.9438 14.9606 14.9606 14.9704 14.9704 15.2461 15.2461 15.3410 15.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.4681 0.4681 0.0492 0.0492 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1663 ( 7973 PWs) bands (ev): -55.0861 -55.0861 -55.0859 -55.0859 -54.6312 -54.6312 -54.6311 -54.6311 -54.5965 -54.5965 -54.5965 -54.5965 -54.5964 -54.5964 -54.5964 -54.5964 -27.9036 -27.9036 -27.9015 -27.9015 -27.4929 -27.4929 -27.4925 -27.4925 -27.4920 -27.4920 -27.4912 -27.4912 -27.3911 -27.3911 -27.3897 -27.3897 -19.1993 -19.1993 -19.1839 -19.1839 -19.1464 -19.1464 -19.1308 -19.1308 -18.9373 -18.9373 -18.9324 -18.9324 -18.9191 -18.9191 -18.9101 -18.9101 -18.7195 -18.7195 -18.7013 -18.7013 -18.6368 -18.6368 -18.6327 -18.6327 -18.6227 -18.6227 -18.6161 -18.6161 -18.4366 -18.4366 -18.4350 -18.4350 7.1912 7.1912 7.7085 7.7085 9.3943 9.3943 9.6634 9.6634 9.7021 9.7021 9.8059 9.8059 9.8386 9.8386 10.0329 10.0329 10.2560 10.2560 10.3493 10.3493 10.6010 10.6010 10.6460 10.6460 10.9814 10.9814 10.9870 10.9870 11.1099 11.1099 11.1188 11.1188 11.4154 11.4154 11.4502 11.4502 11.5768 11.5768 11.5944 11.5944 11.6445 11.6445 11.7542 11.7542 11.8013 11.8013 11.8444 11.8444 11.8788 11.8788 11.9423 11.9423 11.9986 11.9986 12.0513 12.0513 12.0712 12.0712 12.1117 12.1117 12.1468 12.1468 12.2638 12.2638 12.2904 12.2904 12.3477 12.3477 12.4134 12.4134 12.5963 12.5963 12.6558 12.6558 12.9284 12.9284 12.9884 12.9884 13.0141 13.0141 13.2404 13.2404 13.3211 13.3211 13.3778 13.3778 13.5159 13.5159 13.8778 13.8778 14.1335 14.1335 14.2098 14.2098 14.3505 14.3505 14.5698 14.5698 14.7116 14.7116 14.9939 14.9939 15.0297 15.0297 15.2599 15.2599 15.3386 15.3386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7984 PWs) bands (ev): -55.0862 -55.0862 -55.0858 -55.0858 -54.6127 -54.6127 -54.6125 -54.6125 -54.6125 -54.6125 -54.6123 -54.6123 -54.5992 -54.5992 -54.5991 -54.5991 -27.9048 -27.9048 -27.9006 -27.9006 -27.4853 -27.4853 -27.4845 -27.4845 -27.4467 -27.4467 -27.4462 -27.4462 -27.4459 -27.4459 -27.4422 -27.4422 -19.2065 -19.2065 -19.1758 -19.1758 -19.1581 -19.1581 -19.1184 -19.1184 -18.9518 -18.9518 -18.9298 -18.9298 -18.8403 -18.8403 -18.8343 -18.8343 -18.8202 -18.8202 -18.7910 -18.7910 -18.5835 -18.5835 -18.5722 -18.5722 -18.5552 -18.5552 -18.5522 -18.5522 -18.5391 -18.5391 -18.5333 -18.5333 8.1678 8.1678 8.4249 8.4249 9.2053 9.2053 9.2156 9.2156 9.3612 9.3612 9.4498 9.4498 9.5318 9.5318 9.6866 9.6866 9.7166 9.7166 10.5417 10.5417 10.7492 10.7492 10.8027 10.8027 10.9784 10.9784 11.0831 11.0831 11.1234 11.1234 11.1656 11.1656 11.2409 11.2409 11.3664 11.3664 11.3829 11.3829 11.4061 11.4061 11.4137 11.4137 11.6256 11.6256 11.7035 11.7035 11.7439 11.7439 11.8146 11.8146 11.9663 11.9663 12.0242 12.0242 12.0882 12.0882 12.1063 12.1063 12.1593 12.1593 12.2240 12.2240 12.2921 12.2921 12.3471 12.3471 12.3969 12.3969 12.4918 12.4918 12.5721 12.5721 12.5962 12.5962 12.8887 12.8887 13.0255 13.0255 13.0669 13.0669 13.1140 13.1140 13.3276 13.3276 13.4099 13.4099 13.4873 13.4873 13.7066 13.7066 13.9611 13.9611 14.3605 14.3605 14.4520 14.4520 14.7024 14.7024 14.8422 14.8422 15.0589 15.0589 15.3631 15.3631 15.4286 15.4286 15.7527 15.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9850 0.9850 0.7574 0.7574 0.0895 0.0895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1663 ( 7952 PWs) bands (ev): -55.0860 -55.0860 -55.0858 -55.0858 -54.6125 -54.6125 -54.6125 -54.6125 -54.6125 -54.6125 -54.6123 -54.6123 -54.5992 -54.5992 -54.5991 -54.5991 -27.9037 -27.9037 -27.9016 -27.9016 -27.4850 -27.4850 -27.4845 -27.4845 -27.4464 -27.4464 -27.4462 -27.4462 -27.4449 -27.4449 -27.4431 -27.4431 -19.1993 -19.1993 -19.1840 -19.1840 -19.1488 -19.1488 -19.1290 -19.1290 -18.9467 -18.9467 -18.9360 -18.9360 -18.8366 -18.8366 -18.8312 -18.8312 -18.8152 -18.8152 -18.7986 -18.7986 -18.5805 -18.5805 -18.5748 -18.5748 -18.5538 -18.5538 -18.5521 -18.5521 -18.5385 -18.5385 -18.5356 -18.5356 8.3200 8.3200 8.5385 8.5385 8.7453 8.7453 8.8698 8.8698 9.2827 9.2827 9.4563 9.4563 9.9506 9.9506 10.0078 10.0078 10.1148 10.1148 10.3443 10.3443 10.5517 10.5517 10.6105 10.6105 10.8769 10.8769 10.9659 10.9659 11.0851 11.0851 11.1106 11.1106 11.1967 11.1967 11.2056 11.2056 11.5791 11.5791 11.6177 11.6177 11.6372 11.6372 11.6943 11.6943 11.7491 11.7491 11.8067 11.8067 11.8446 11.8446 11.9521 11.9521 12.0272 12.0272 12.0472 12.0472 12.1332 12.1332 12.1555 12.1555 12.2379 12.2379 12.3194 12.3194 12.3499 12.3499 12.4146 12.4146 12.4900 12.4900 12.5151 12.5151 12.5687 12.5687 12.7500 12.7500 12.9650 12.9650 12.9988 12.9988 13.1372 13.1372 13.2161 13.2161 13.4308 13.4308 13.6547 13.6547 13.8419 13.8419 14.0164 14.0164 14.2412 14.2412 14.4037 14.4037 14.7620 14.7620 14.7976 14.7976 15.0160 15.0160 15.0811 15.0811 15.4654 15.4654 15.7629 15.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9979 0.9979 0.0176 0.0176 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0824 ev ! total energy = -1526.65164377 Ry Harris-Foulkes estimate = -1526.65164377 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -291.93840497 Ry hartree contribution = 234.92613499 Ry xc contribution = -491.20112258 Ry ewald contribution = -978.43730880 Ry smearing contrib. (-TS) = -0.00094242 Ry convergence has been achieved in 16 iterations Writing output data file Ta2Ni.save init_run : 3.12s CPU 3.26s WALL ( 1 calls) electrons : 131.24s CPU 132.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 2.84s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 113.30s CPU 114.30s WALL ( 16 calls) sum_band : 15.41s CPU 15.57s WALL ( 16 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.08s WALL ( 17 calls) newd : 2.42s CPU 2.46s WALL ( 17 calls) mix_rho : 0.06s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 330 calls) cegterg : 110.87s CPU 111.79s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.38s CPU 2.42s WALL ( 160 calls) addusdens : 0.74s CPU 0.74s WALL ( 16 calls) Called by *egterg: h_psi : 62.36s CPU 63.14s WALL ( 704 calls) s_psi : 8.88s CPU 8.92s WALL ( 704 calls) g_psi : 0.06s CPU 0.06s WALL ( 534 calls) cdiaghg : 32.04s CPU 32.11s WALL ( 694 calls) cegterg:over : 4.18s CPU 4.21s WALL ( 534 calls) cegterg:upda : 2.55s CPU 2.54s WALL ( 534 calls) cegterg:last : 1.27s CPU 1.29s WALL ( 169 calls) cdiaghg:chol : 1.60s CPU 1.65s WALL ( 694 calls) cdiaghg:inve : 1.41s CPU 1.32s WALL ( 694 calls) cdiaghg:para : 2.55s CPU 2.61s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 49.56s CPU 50.29s WALL ( 704 calls) h_psi:vnl : 12.72s CPU 12.74s WALL ( 704 calls) add_vuspsi : 6.93s CPU 6.93s WALL ( 704 calls) General routines calbec : 8.02s CPU 8.05s WALL ( 864 calls) fft : 0.16s CPU 0.21s WALL ( 511 calls) ffts : 0.06s CPU 0.04s WALL ( 132 calls) fftw : 56.91s CPU 57.74s WALL ( 341712 calls) interpolate : 0.11s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 34.56s CPU 34.77s WALL ( 342355 calls) PWSCF : 2m19.47s CPU 2m22.62s WALL This run was terminated on: 7:48:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=