Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:47:54 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 61 23 6 4543 1045 160 Max 62 24 7 4549 1068 165 Sum 2209 847 241 163647 38151 5845 bravais-lattice index = 14 lattice parameter (alat) = 8.5775 a.u. unit-cell volume = 1073.8996 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 8.577466 celldm(2)= 1.000000 celldm(3)= 1.964970 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.964970 ) 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 0.508914 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 In 13.00 114.81800 In( 1.00) Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9824851 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9824851 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9824851 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9824851 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9824851 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9824851 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9824851 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9824851 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9824851 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9824851 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9824851 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9824851 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1696379), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1696379), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1696379), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1696379), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1696379), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1696379), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1696379), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1696379), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 163647 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 38151 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 262, 106) NL pseudopotentials 0.54 Mb ( 131, 272) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4547) G-vector shells 0.02 Mb ( 2043) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 262, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.88 Mb ( 272, 2, 106) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 87.98531, renormalised to 88.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.23E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.7 secs total energy = -708.32421957 Ry Harris-Foulkes estimate = -708.71666947 Ry estimated scf accuracy < 0.57758721 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 3.9 total cpu time spent up to now is 21.3 secs total energy = -708.32633371 Ry Harris-Foulkes estimate = -708.91438293 Ry estimated scf accuracy < 1.38936127 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 3.4 total cpu time spent up to now is 26.8 secs total energy = -708.56942703 Ry Harris-Foulkes estimate = -708.57712335 Ry estimated scf accuracy < 0.01602428 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 5.9 total cpu time spent up to now is 35.3 secs total energy = -708.58195989 Ry Harris-Foulkes estimate = -708.58390051 Ry estimated scf accuracy < 0.00373505 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-06, avg # of iterations = 5.2 total cpu time spent up to now is 41.6 secs total energy = -708.58258923 Ry Harris-Foulkes estimate = -708.58271091 Ry estimated scf accuracy < 0.00027089 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 3.6 total cpu time spent up to now is 47.0 secs total energy = -708.58265244 Ry Harris-Foulkes estimate = -708.58266703 Ry estimated scf accuracy < 0.00003114 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 3.2 total cpu time spent up to now is 52.3 secs total energy = -708.58266149 Ry Harris-Foulkes estimate = -708.58266377 Ry estimated scf accuracy < 0.00000508 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-09, avg # of iterations = 2.4 total cpu time spent up to now is 57.1 secs total energy = -708.58266288 Ry Harris-Foulkes estimate = -708.58266297 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.4 total cpu time spent up to now is 64.6 secs total energy = -708.58266300 Ry Harris-Foulkes estimate = -708.58266301 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-11, avg # of iterations = 1.8 total cpu time spent up to now is 68.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4793 PWs) bands (ev): -28.0588 -28.0588 -28.0577 -28.0577 -9.0992 -9.0992 -9.0944 -9.0944 -7.6877 -7.6877 -7.6665 -7.6665 -7.6660 -7.6660 -7.6649 -7.6649 -0.7599 -0.7599 -0.7526 -0.7526 -0.7474 -0.7474 -0.7418 -0.7418 0.0537 0.0537 0.0599 0.0599 0.0895 0.0895 0.0944 0.0944 0.0958 0.0958 0.1063 0.1063 5.0981 5.0981 6.2620 6.2620 9.0091 9.0091 9.1921 9.1921 9.2999 9.2999 9.3846 9.3846 9.6777 9.6777 9.7301 9.7301 9.7322 9.7322 9.7523 9.7523 10.0224 10.0224 10.0402 10.0402 10.4041 10.4041 10.6779 10.6779 11.0617 11.0617 11.1959 11.1959 11.3494 11.3494 11.7978 11.7978 12.2275 12.2275 12.3001 12.3001 12.6763 12.6763 12.9355 12.9355 13.1520 13.1520 13.8001 13.8001 15.4294 15.4294 15.7435 15.7435 15.8651 15.8651 16.1620 16.1620 16.2869 16.2869 16.9504 16.9504 17.0498 17.0498 17.0515 17.0515 17.4177 17.4177 17.8266 17.8266 18.0462 18.0463 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 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 0.1696 ( 4744 PWs) bands (ev): -28.0585 -28.0585 -28.0579 -28.0579 -9.0980 -9.0980 -9.0956 -9.0956 -7.6825 -7.6825 -7.6717 -7.6717 -7.6661 -7.6661 -7.6653 -7.6653 -0.7580 -0.7580 -0.7544 -0.7544 -0.7460 -0.7460 -0.7432 -0.7432 0.0553 0.0553 0.0584 0.0584 0.0910 0.0910 0.0942 0.0942 0.0973 0.0973 0.1033 0.1033 5.3247 5.3247 5.8817 5.8817 9.2209 9.2209 9.3081 9.3081 9.3121 9.3121 9.5701 9.5701 9.6518 9.6518 9.7110 9.7110 9.8200 9.8200 9.9092 9.9092 9.9677 9.9677 10.0234 10.0234 10.1744 10.1744 10.5581 10.5581 11.2727 11.2727 11.2970 11.2970 11.3408 11.3408 11.6790 11.6790 12.2335 12.2335 12.3942 12.3942 12.4183 12.4183 12.7392 12.7392 12.9603 12.9603 13.0224 13.0224 15.6503 15.6503 15.9187 15.9187 16.0118 16.0118 16.0581 16.0581 16.8692 16.8692 17.0855 17.0855 17.2729 17.2729 17.2984 17.2984 17.4553 17.4553 17.7840 17.7840 17.7904 17.7904 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 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 0.1650-0.0000 ( 4763 PWs) bands (ev): -28.0584 -28.0584 -28.0573 -28.0573 -9.1007 -9.1007 -9.0969 -9.0969 -7.6871 -7.6871 -7.6739 -7.6739 -7.6705 -7.6705 -7.6668 -7.6668 -0.7589 -0.7589 -0.7525 -0.7525 -0.7488 -0.7488 -0.7443 -0.7443 0.0532 0.0532 0.0590 0.0590 0.0885 0.0885 0.0951 0.0951 0.0976 0.0976 0.1083 0.1083 5.3432 5.3432 6.3870 6.3870 9.0149 9.0149 9.2554 9.2554 9.2790 9.2790 9.3003 9.3003 9.6007 9.6007 9.8025 9.8025 9.8537 9.8537 9.9485 9.9485 10.0565 10.0565 10.1257 10.1257 10.4605 10.4605 10.6956 10.6956 11.0455 11.0455 11.1838 11.1838 11.4084 11.4084 11.7912 11.7912 12.1865 12.1865 12.2281 12.2281 12.5672 12.5672 12.8649 12.8649 13.0841 13.0841 13.9585 13.9585 14.3557 14.3557 15.0905 15.0905 15.5242 15.5242 15.8084 15.8084 16.1200 16.1200 16.3541 16.3541 16.7370 16.7370 17.2915 17.2915 17.4274 17.4274 17.8659 17.8659 18.1680 18.1680 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 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 0.1650 0.1696 ( 4761 PWs) bands (ev): -28.0581 -28.0581 -28.0576 -28.0576 -9.0998 -9.0998 -9.0979 -9.0979 -7.6832 -7.6832 -7.6761 -7.6761 -7.6703 -7.6703 -7.6690 -7.6690 -0.7573 -0.7573 -0.7541 -0.7541 -0.7477 -0.7477 -0.7454 -0.7454 0.0547 0.0547 0.0575 0.0575 0.0902 0.0902 0.0936 0.0936 0.1000 0.1000 0.1055 0.1055 5.5555 5.5555 6.0616 6.0616 9.1066 9.1066 9.1990 9.1990 9.3844 9.3844 9.5166 9.5166 9.5726 9.5726 9.7747 9.7747 9.8403 9.8403 9.9555 9.9555 10.0229 10.0229 10.2435 10.2435 10.3648 10.3648 10.7602 10.7602 11.1800 11.1800 11.3158 11.3158 11.3827 11.3827 11.6805 11.6805 12.1718 12.1718 12.2542 12.2542 12.3533 12.3533 12.6529 12.6529 12.9574 12.9574 13.1649 13.1649 14.6551 14.6551 15.2321 15.2321 15.3531 15.3531 15.7765 15.7765 16.2307 16.2307 16.7355 16.7355 17.0414 17.0414 17.2784 17.2784 17.5895 17.5895 17.9177 17.9177 18.5990 18.5990 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 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 0.3299-0.0000 ( 4745 PWs) bands (ev): -28.0573 -28.0573 -28.0566 -28.0566 -9.1043 -9.1043 -9.1024 -9.1024 -7.6917 -7.6917 -7.6902 -7.6902 -7.6769 -7.6769 -7.6687 -7.6687 -0.7605 -0.7605 -0.7540 -0.7540 -0.7493 -0.7493 -0.7476 -0.7476 0.0508 0.0508 0.0555 0.0555 0.0869 0.0869 0.0951 0.0951 0.1045 0.1045 0.1136 0.1136 6.0301 6.0301 6.7591 6.7591 8.6724 8.6724 9.2312 9.2312 9.2402 9.2402 9.3991 9.3991 9.6917 9.6917 9.8721 9.8721 10.0179 10.0179 10.1127 10.1127 10.2215 10.2215 10.3746 10.3746 10.7756 10.7756 10.8160 10.8160 11.0638 11.0638 11.3563 11.3563 11.4373 11.4373 11.7817 11.7817 12.0064 12.0064 12.0829 12.0829 12.2625 12.2625 12.6656 12.6656 12.7858 12.7858 12.9660 12.9660 14.0470 14.0470 14.2059 14.2059 14.5004 14.5004 15.0009 15.0009 15.5753 15.5753 16.1335 16.1335 16.7474 16.7474 16.9734 16.9734 17.3600 17.3600 17.6338 17.6338 18.3132 18.3132 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 0.9986 0.9986 0.0061 0.0061 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 0.3299 0.1696 ( 4761 PWs) bands (ev): -28.0572 -28.0572 -28.0568 -28.0568 -9.1039 -9.1039 -9.1029 -9.1029 -7.6919 -7.6919 -7.6910 -7.6910 -7.6745 -7.6745 -7.6705 -7.6705 -0.7589 -0.7589 -0.7557 -0.7557 -0.7488 -0.7488 -0.7480 -0.7480 0.0520 0.0520 0.0544 0.0544 0.0890 0.0890 0.0932 0.0932 0.1064 0.1064 0.1111 0.1111 6.1984 6.1984 6.5609 6.5609 8.7701 8.7701 9.0146 9.0146 9.4211 9.4211 9.5481 9.5481 9.6825 9.6825 9.8029 9.8029 9.8775 9.8775 10.0607 10.0607 10.2326 10.2326 10.3467 10.3467 10.8741 10.8741 10.9461 10.9461 11.1919 11.1919 11.3710 11.3710 11.4464 11.4464 11.7059 11.7059 11.9523 11.9523 12.0440 12.0440 12.1999 12.1999 12.5286 12.5286 12.8791 12.8791 13.0806 13.0806 13.5192 13.5192 14.0699 14.0699 14.6399 14.6399 14.8871 14.8871 15.4633 15.4633 15.9633 15.9633 17.2728 17.2728 17.3846 17.3846 17.5341 17.5341 17.9859 17.9859 18.2602 18.2602 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 0.9926 0.9926 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 0.4949-0.0000 ( 4765 PWs) bands (ev): -28.0565 -28.0565 -28.0561 -28.0561 -9.1074 -9.1074 -9.1067 -9.1067 -7.7036 -7.7036 -7.7009 -7.7009 -7.6750 -7.6750 -7.6710 -7.6710 -0.7646 -0.7646 -0.7590 -0.7590 -0.7482 -0.7482 -0.7459 -0.7459 0.0480 0.0480 0.0517 0.0517 0.0861 0.0861 0.0959 0.0959 0.1103 0.1103 0.1189 0.1189 6.9462 6.9462 7.2662 7.2662 8.1042 8.1042 8.8003 8.8003 9.2223 9.2223 9.6119 9.6119 9.8158 9.8158 10.0067 10.0067 10.0686 10.0686 10.2425 10.2425 10.3143 10.3143 10.6521 10.6521 10.8741 10.8741 10.9364 10.9364 11.1044 11.1044 11.3245 11.3245 11.4533 11.4533 11.7141 11.7141 11.8550 11.8550 12.0374 12.0374 12.1977 12.1977 12.4158 12.4158 12.6608 12.6608 12.7402 12.7402 13.1371 13.1371 13.6295 13.6295 14.1567 14.1567 14.2533 14.2533 15.6223 15.6223 15.8360 15.8360 16.6952 16.6952 16.8595 16.8595 17.4718 17.4718 17.7575 17.7575 17.8862 17.8862 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 0.1848 0.1848 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 k = 0.0000 0.4949 0.1696 ( 4762 PWs) bands (ev): -28.0564 -28.0564 -28.0562 -28.0562 -9.1073 -9.1073 -9.1070 -9.1070 -7.7036 -7.7036 -7.7022 -7.7022 -7.6735 -7.6735 -7.6715 -7.6715 -0.7629 -0.7629 -0.7600 -0.7600 -0.7479 -0.7479 -0.7467 -0.7467 0.0491 0.0491 0.0510 0.0510 0.0887 0.0887 0.0937 0.0937 0.1118 0.1118 0.1163 0.1163 7.0337 7.0337 7.1924 7.1924 8.2711 8.2711 8.6237 8.6237 9.4145 9.4145 9.6226 9.6226 9.8402 9.8402 9.9293 9.9293 10.0144 10.0144 10.2012 10.2012 10.3297 10.3297 10.5445 10.5445 10.7482 10.7482 10.8622 10.8622 11.2477 11.2477 11.3489 11.3489 11.4868 11.4868 11.6413 11.6413 11.7642 11.7642 11.9434 11.9434 12.1570 12.1570 12.3968 12.3968 12.7026 12.7026 12.8529 12.8529 13.2590 13.2590 13.7858 13.7858 14.1312 14.1312 14.2155 14.2155 15.1509 15.1509 15.4354 15.4354 17.5024 17.5024 17.5367 17.5367 17.6493 17.6493 17.8166 17.8166 17.9551 17.9551 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 0.5976 0.5976 0.0030 0.0030 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 = 0.1429 0.2474-0.0000 ( 4755 PWs) bands (ev): -28.0576 -28.0576 -28.0568 -28.0568 -9.1033 -9.1033 -9.1008 -9.1008 -7.6883 -7.6883 -7.6853 -7.6853 -7.6773 -7.6773 -7.6686 -7.6686 -0.7588 -0.7588 -0.7530 -0.7530 -0.7496 -0.7496 -0.7479 -0.7479 0.0519 0.0519 0.0569 0.0569 0.0875 0.0875 0.0944 0.0944 0.1027 0.1027 0.1115 0.1115 5.8100 5.8100 6.6388 6.6388 8.8984 8.8984 9.0735 9.0735 9.3130 9.3130 9.3896 9.3896 9.7093 9.7093 9.8092 9.8092 9.9366 9.9366 10.1120 10.1120 10.1400 10.1400 10.3564 10.3564 10.6688 10.6688 10.7534 10.7534 11.0320 11.0320 11.3270 11.3270 11.4770 11.4770 11.7236 11.7236 12.0401 12.0401 12.1451 12.1451 12.3933 12.3933 12.7586 12.7586 12.9234 12.9234 13.3838 13.3838 13.7178 13.7178 14.4520 14.4520 14.7328 14.7328 14.8931 14.8931 16.1874 16.1874 16.3044 16.3044 16.6577 16.6577 17.2447 17.2447 17.3334 17.3334 17.8194 17.8194 18.3675 18.3675 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 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 = 0.1429 0.2474 0.1696 ( 4763 PWs) bands (ev): -28.0574 -28.0574 -28.0570 -28.0570 -9.1028 -9.1028 -9.1015 -9.1015 -7.6879 -7.6879 -7.6860 -7.6860 -7.6752 -7.6752 -7.6707 -7.6707 -0.7577 -0.7577 -0.7536 -0.7536 -0.7502 -0.7502 -0.7477 -0.7477 0.0532 0.0532 0.0557 0.0557 0.0889 0.0889 0.0934 0.0934 0.1042 0.1042 0.1092 0.1092 5.9931 5.9931 6.4025 6.4025 8.9681 8.9681 9.0963 9.0963 9.3107 9.3107 9.4942 9.4942 9.6598 9.6598 9.7719 9.7719 9.8508 9.8508 10.0173 10.0173 10.1994 10.1994 10.3404 10.3404 10.8183 10.8183 10.9544 10.9544 11.1031 11.1031 11.3553 11.3553 11.4895 11.4895 11.6468 11.6468 12.0052 12.0052 12.1219 12.1219 12.2443 12.2443 12.5299 12.5299 12.9089 12.9089 13.2677 13.2677 13.8184 13.8184 14.2041 14.2041 14.5672 14.5672 14.7601 14.7601 16.2290 16.2290 16.3707 16.3707 17.0246 17.0246 17.1752 17.1752 17.8121 17.8121 17.8593 17.8593 18.5166 18.5166 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 0.0069 0.0069 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 = 0.1429 0.4124-0.0000 ( 4766 PWs) bands (ev): -28.0567 -28.0567 -28.0562 -28.0562 -9.1069 -9.1069 -9.1054 -9.1054 -7.6987 -7.6987 -7.6966 -7.6966 -7.6786 -7.6786 -7.6717 -7.6717 -0.7612 -0.7612 -0.7571 -0.7571 -0.7501 -0.7501 -0.7476 -0.7476 0.0498 0.0498 0.0538 0.0538 0.0863 0.0863 0.0942 0.0942 0.1091 0.1091 0.1157 0.1157 6.6205 6.6205 7.1122 7.1122 8.4380 8.4380 9.0870 9.0870 9.2242 9.2242 9.4630 9.4630 9.7971 9.7971 9.8410 9.8410 10.0834 10.0834 10.1561 10.1561 10.3382 10.3382 10.4516 10.4516 10.8207 10.8207 10.9927 10.9927 11.2440 11.2440 11.3939 11.3939 11.6058 11.6058 11.6908 11.6908 11.8539 11.8539 12.0387 12.0387 12.0863 12.0863 12.3968 12.3968 12.6653 12.6653 12.7751 12.7751 13.2202 13.2202 13.6009 13.6009 14.1108 14.1108 14.4707 14.4707 15.6364 15.6364 15.9450 15.9450 16.9738 16.9738 17.1771 17.1771 17.5258 17.5258 17.7077 17.7077 17.9643 17.9643 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 0.8690 0.8690 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 = 0.1429 0.4124 0.1696 ( 4750 PWs) bands (ev): -28.0566 -28.0566 -28.0563 -28.0563 -9.1069 -9.1069 -9.1056 -9.1056 -7.6991 -7.6991 -7.6975 -7.6975 -7.6767 -7.6767 -7.6725 -7.6725 -0.7603 -0.7603 -0.7578 -0.7578 -0.7495 -0.7495 -0.7482 -0.7482 0.0509 0.0509 0.0529 0.0529 0.0874 0.0874 0.0937 0.0937 0.1093 0.1093 0.1146 0.1146 6.7450 6.7450 6.9905 6.9905 8.5959 8.5959 8.9505 8.9505 9.2752 9.2752 9.5364 9.5364 9.7112 9.7112 9.8432 9.8432 9.9757 9.9757 10.1067 10.1067 10.3940 10.3940 10.5330 10.5330 10.8243 10.8243 11.0000 11.0000 11.2074 11.2074 11.3959 11.3959 11.5058 11.5058 11.6516 11.6516 11.8353 11.8353 11.9772 11.9772 12.1415 12.1415 12.3364 12.3364 12.7581 12.7581 12.8632 12.8632 13.2665 13.2665 13.3727 13.3727 14.0640 14.0640 14.5261 14.5261 15.5086 15.5086 15.7355 15.7355 17.3663 17.3663 17.4873 17.4873 17.6832 17.6832 17.9336 17.9336 18.0454 18.0455 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 0.9952 0.9952 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 = 0.1429 0.5774-0.0000 ( 4782 PWs) bands (ev): -28.0563 -28.0563 -28.0560 -28.0560 -9.1088 -9.1088 -9.1072 -9.1072 -7.7044 -7.7044 -7.7016 -7.7016 -7.6774 -7.6774 -7.6737 -7.6737 -0.7628 -0.7628 -0.7602 -0.7602 -0.7489 -0.7489 -0.7471 -0.7471 0.0488 0.0488 0.0521 0.0521 0.0857 0.0857 0.0943 0.0943 0.1117 0.1117 0.1181 0.1181 7.2449 7.2449 7.4793 7.4793 8.0751 8.0751 8.8065 8.8065 9.1436 9.1436 9.6785 9.6785 9.8313 9.8313 9.8800 9.8800 10.0291 10.0291 10.2312 10.2312 10.3593 10.3593 10.6027 10.6027 10.8240 10.8240 10.9723 10.9723 11.1203 11.1203 11.3178 11.3178 11.4392 11.4392 11.6532 11.6532 11.9106 11.9106 12.0646 12.0646 12.1234 12.1234 12.4370 12.4370 12.6500 12.6500 12.7560 12.7560 13.0898 13.0898 13.5528 13.5528 13.6358 13.6358 13.8671 13.8671 15.4727 15.4727 15.7854 15.7854 17.1513 17.1513 17.3312 17.3312 17.4505 17.4505 17.5919 17.5920 17.6904 17.6904 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 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 = 0.1429 0.5774 0.1696 ( 4765 PWs) bands (ev): -28.0562 -28.0562 -28.0560 -28.0560 -9.1089 -9.1089 -9.1073 -9.1073 -7.7046 -7.7046 -7.7027 -7.7027 -7.6768 -7.6768 -7.6732 -7.6732 -0.7619 -0.7619 -0.7605 -0.7605 -0.7490 -0.7490 -0.7475 -0.7475 0.0499 0.0499 0.0516 0.0516 0.0866 0.0866 0.0938 0.0938 0.1114 0.1114 0.1174 0.1174 7.2993 7.2993 7.4170 7.4170 8.2773 8.2773 8.6507 8.6507 9.3202 9.3202 9.5926 9.5926 9.8520 9.8520 9.9149 9.9149 10.0025 10.0025 10.2108 10.2108 10.3099 10.3099 10.5719 10.5719 10.7385 10.7385 10.9465 10.9465 11.1376 11.1376 11.3413 11.3413 11.4664 11.4664 11.6237 11.6237 11.7749 11.7749 11.9092 11.9092 12.1023 12.1023 12.3012 12.3012 12.6411 12.6411 12.7596 12.7596 13.0374 13.0374 13.3275 13.3275 14.1625 14.1625 14.3714 14.3714 15.2634 15.2634 15.4037 15.4037 17.3513 17.3513 17.4979 17.4979 17.6506 17.6506 17.7585 17.7585 17.9140 17.9140 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 0.1294 0.1294 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 = 0.2857 0.4949-0.0000 ( 4735 PWs) bands (ev): -28.0562 -28.0562 -28.0558 -28.0558 -9.1095 -9.1095 -9.1073 -9.1073 -7.7025 -7.7025 -7.7003 -7.7003 -7.6813 -7.6813 -7.6759 -7.6759 -0.7606 -0.7606 -0.7584 -0.7584 -0.7523 -0.7523 -0.7481 -0.7481 0.0505 0.0505 0.0533 0.0533 0.0853 0.0853 0.0921 0.0921 0.1125 0.1125 0.1161 0.1161 7.2322 7.2322 7.5687 7.5687 8.4133 8.4133 8.9053 8.9053 9.2044 9.2044 9.4749 9.4749 9.6766 9.6766 9.8786 9.8786 9.9661 9.9661 10.2109 10.2109 10.2948 10.2948 10.6098 10.6098 10.7671 10.7671 10.9779 10.9779 11.1860 11.1860 11.3920 11.3920 11.5833 11.5833 11.6678 11.6678 11.7917 11.7917 11.9168 11.9168 12.2163 12.2163 12.2945 12.2945 12.5622 12.5622 12.7931 12.7931 13.0429 13.0429 13.3044 13.3044 13.4955 13.4955 14.1293 14.1293 15.1772 15.1772 15.7895 15.7895 17.2136 17.2136 17.4172 17.4172 17.4863 17.4863 17.5942 17.5942 18.0002 18.0003 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 0.6303 0.6303 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 = 0.2857 0.4949 0.1696 ( 4752 PWs) bands (ev): -28.0562 -28.0562 -28.0559 -28.0559 -9.1096 -9.1096 -9.1074 -9.1074 -7.7034 -7.7034 -7.7007 -7.7007 -7.6810 -7.6810 -7.6752 -7.6752 -0.7606 -0.7606 -0.7584 -0.7584 -0.7523 -0.7523 -0.7481 -0.7481 0.0516 0.0516 0.0530 0.0530 0.0838 0.0838 0.0938 0.0938 0.1100 0.1100 0.1178 0.1178 7.3097 7.3097 7.4781 7.4781 8.6147 8.6147 8.9700 8.9700 9.1148 9.1148 9.3408 9.3408 9.8252 9.8252 9.8951 9.8951 10.0200 10.0200 10.1413 10.1413 10.2346 10.2346 10.6335 10.6335 10.8117 10.8117 10.8583 10.8583 11.2181 11.2181 11.3231 11.3231 11.4923 11.4923 11.6839 11.6839 11.7522 11.7522 11.8275 11.8275 12.0877 12.0877 12.2737 12.2737 12.4873 12.4873 12.6510 12.6510 12.8395 12.8395 13.0484 13.0484 14.2296 14.2296 14.7208 14.7208 15.2736 15.2736 15.4808 15.4808 17.1119 17.1119 17.3306 17.3306 17.6838 17.6838 17.7282 17.7282 17.8159 17.8159 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 0.0011 0.0011 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 14.1365 ev ! total energy = -708.58266300 Ry Harris-Foulkes estimate = -708.58266300 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.14787097 Ry hartree contribution = 103.49554474 Ry xc contribution = -223.49646772 Ry ewald contribution = -540.43350727 Ry smearing contrib. (-TS) = -0.00036177 Ry convergence has been achieved in 10 iterations Writing output data file YInPt2.save init_run : 2.32s CPU 2.50s WALL ( 1 calls) electrons : 59.93s CPU 63.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.71s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 49.90s CPU 50.52s WALL ( 11 calls) sum_band : 7.82s CPU 9.10s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.20s CPU 3.52s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 368 calls) cegterg : 47.95s CPU 48.47s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.67s WALL ( 176 calls) addusdens : 1.43s CPU 2.63s WALL ( 11 calls) Called by *egterg: h_psi : 23.91s CPU 24.32s WALL ( 814 calls) s_psi : 4.54s CPU 4.55s WALL ( 814 calls) g_psi : 0.06s CPU 0.06s WALL ( 622 calls) cdiaghg : 15.22s CPU 15.40s WALL ( 782 calls) cegterg:over : 2.14s CPU 2.15s WALL ( 622 calls) cegterg:upda : 1.53s CPU 1.56s WALL ( 622 calls) cegterg:last : 0.68s CPU 0.69s WALL ( 190 calls) cdiaghg:chol : 0.92s CPU 0.93s WALL ( 782 calls) cdiaghg:inve : 0.70s CPU 0.70s WALL ( 782 calls) cdiaghg:para : 1.27s CPU 1.27s WALL ( 1564 calls) Called by h_psi: h_psi:vloc : 17.31s CPU 17.57s WALL ( 814 calls) h_psi:vnl : 6.53s CPU 6.65s WALL ( 814 calls) add_vuspsi : 3.66s CPU 3.69s WALL ( 814 calls) General routines calbec : 3.94s CPU 3.97s WALL ( 990 calls) fft : 0.32s CPU 0.28s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 17.62s CPU 18.04s WALL ( 256652 calls) interpolate : 0.07s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 7.21s CPU 7.35s WALL ( 257075 calls) PWSCF : 1m 6.62s CPU 1m11.22s WALL This run was terminated on: 19:49: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=