Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6: 0 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 71 30 8 3759 1052 162 Max 72 31 9 3766 1085 169 Sum 2563 1111 313 135433 38529 5991 bravais-lattice index = 14 lattice parameter (alat) = 8.2732 a.u. unit-cell volume = 630.3120 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.273220 celldm(2)= 1.000000 celldm(3)= 1.285290 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 1.285290 ) 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 0.778034 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Sn 14.00 118.71000 Sn( 1.00) Pd 18.00 106.42000 Pd( 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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 ) ( 0.6426450 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1945086), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3890172), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1945086), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3890172), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1945086), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3890172), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1945086), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3890172), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1945086), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3890172), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1945086), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3890172), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1945086), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3890172), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 135433 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 38529 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 284, 76) NL pseudopotentials 0.29 Mb ( 142, 136) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3765) G-vector shells 0.01 Mb ( 1819) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 284, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 63.99705, renormalised to 64.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 35.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 11.1 secs total energy = -844.26591599 Ry Harris-Foulkes estimate = -845.15944553 Ry estimated scf accuracy < 1.06049281 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 3.4 total cpu time spent up to now is 15.8 secs total energy = -843.55801859 Ry Harris-Foulkes estimate = -846.22093204 Ry estimated scf accuracy < 8.78411575 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 2.4 total cpu time spent up to now is 20.0 secs total energy = -844.91557239 Ry Harris-Foulkes estimate = -844.93615639 Ry estimated scf accuracy < 0.05603051 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-05, avg # of iterations = 2.3 total cpu time spent up to now is 23.6 secs total energy = -844.92538945 Ry Harris-Foulkes estimate = -844.92557161 Ry estimated scf accuracy < 0.00040697 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-07, avg # of iterations = 4.0 total cpu time spent up to now is 28.8 secs total energy = -844.92556287 Ry Harris-Foulkes estimate = -844.92558358 Ry estimated scf accuracy < 0.00004044 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 32.5 secs total energy = -844.92556822 Ry Harris-Foulkes estimate = -844.92557164 Ry estimated scf accuracy < 0.00000657 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 36.1 secs total energy = -844.92556978 Ry Harris-Foulkes estimate = -844.92557043 Ry estimated scf accuracy < 0.00000179 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 39.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4807 PWs) bands (ev): -72.2547 -72.2547 -72.2412 -72.2412 -41.0883 -41.0883 -41.0501 -41.0501 -36.6702 -36.6702 -36.5982 -36.5982 -36.5801 -36.5801 -36.5511 -36.5511 -9.8068 -9.8068 -9.7842 -9.7842 -9.7763 -9.7763 -9.7637 -9.7637 -8.7729 -8.7729 -8.7640 -8.7640 -8.7520 -8.7520 -8.7298 -8.7298 -8.7291 -8.7291 -8.7254 -8.7254 2.7153 2.7153 6.3859 6.3859 7.8411 7.8411 8.0907 8.0907 8.1066 8.1066 8.1221 8.1221 8.9359 8.9359 9.0479 9.0479 9.4403 9.4403 9.7379 9.7379 10.3455 10.3455 10.5344 10.5344 12.6222 12.6222 13.7299 13.7299 14.2436 14.2436 15.7335 15.7335 15.9027 15.9027 15.9226 15.9226 16.6531 16.6531 17.4984 17.4984 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 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 0.1945 ( 4844 PWs) bands (ev): -72.2528 -72.2528 -72.2432 -72.2432 -41.0825 -41.0825 -41.0556 -41.0556 -36.6531 -36.6531 -36.5956 -36.5956 -36.5827 -36.5827 -36.5689 -36.5689 -9.8038 -9.8038 -9.7874 -9.7874 -9.7750 -9.7750 -9.7658 -9.7658 -8.7669 -8.7669 -8.7640 -8.7640 -8.7558 -8.7558 -8.7361 -8.7361 -8.7270 -8.7270 -8.7249 -8.7249 3.0108 3.0108 5.2053 5.2053 8.2953 8.2953 8.3027 8.3027 8.3888 8.3888 8.8765 8.8765 9.0154 9.0154 9.2223 9.2223 9.3273 9.3273 9.4790 9.4790 10.0331 10.0331 10.1742 10.1742 12.4117 12.4117 14.2142 14.2142 14.7398 14.7398 15.2546 15.2546 15.6373 15.6373 15.8802 15.8802 16.5841 16.5841 18.1742 18.1742 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 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 0.0000-0.3890 ( 4802 PWs) bands (ev): -72.2480 -72.2480 -72.2480 -72.2480 -41.0689 -41.0689 -41.0689 -41.0689 -36.6114 -36.6114 -36.6114 -36.6114 -36.5892 -36.5892 -36.5892 -36.5892 -9.7952 -9.7952 -9.7952 -9.7952 -9.7702 -9.7702 -9.7702 -9.7702 -8.7609 -8.7609 -8.7609 -8.7609 -8.7512 -8.7512 -8.7512 -8.7512 -8.7243 -8.7243 -8.7243 -8.7243 3.8722 3.8722 3.8722 3.8722 8.7248 8.7248 8.7248 8.7248 8.8095 8.8095 8.8095 8.8095 9.0692 9.0692 9.0692 9.0692 9.5866 9.5866 9.5866 9.5866 9.5876 9.5876 9.5876 9.5876 13.2713 13.2713 13.2713 13.2713 15.1835 15.1835 15.1835 15.1835 15.5436 15.5436 15.5436 15.5436 18.0942 18.0942 18.0943 18.0943 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 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 0.1925-0.0000 ( 4811 PWs) bands (ev): -72.2547 -72.2547 -72.2412 -72.2412 -41.0883 -41.0883 -41.0502 -41.0502 -36.6702 -36.6702 -36.5984 -36.5984 -36.5802 -36.5802 -36.5512 -36.5512 -9.8049 -9.8049 -9.7855 -9.7855 -9.7742 -9.7742 -9.7643 -9.7643 -8.7707 -8.7707 -8.7630 -8.7630 -8.7521 -8.7521 -8.7330 -8.7330 -8.7260 -8.7260 -8.7243 -8.7243 3.0017 3.0017 6.0397 6.0397 8.0674 8.0674 8.1416 8.1416 8.1747 8.1747 8.6537 8.6537 8.8553 8.8553 9.0387 9.0387 9.3866 9.3866 9.7254 9.7254 10.3362 10.3362 10.5226 10.5226 12.1367 12.1367 12.4949 12.4949 13.1261 13.1261 14.5691 14.5691 16.2077 16.2077 16.5196 16.5196 17.3455 17.3455 18.3275 18.3275 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 0.0836 0.0836 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 0.1925 0.1945 ( 4825 PWs) bands (ev): -72.2527 -72.2527 -72.2432 -72.2432 -41.0826 -41.0826 -41.0556 -41.0556 -36.6532 -36.6532 -36.5957 -36.5957 -36.5829 -36.5829 -36.5690 -36.5690 -9.8023 -9.8023 -9.7887 -9.7887 -9.7726 -9.7726 -9.7656 -9.7656 -8.7675 -8.7675 -8.7603 -8.7603 -8.7558 -8.7558 -8.7379 -8.7379 -8.7245 -8.7245 -8.7235 -8.7235 3.2859 3.2859 5.2688 5.2688 8.1186 8.1186 8.3431 8.3431 8.3804 8.3804 8.8771 8.8771 9.1029 9.1029 9.2234 9.2234 9.4404 9.4404 9.5340 9.5340 10.0115 10.0115 10.1452 10.1452 12.2460 12.2460 12.8967 12.8967 13.6532 13.6532 14.1957 14.1957 15.6809 15.6809 15.9725 15.9725 17.4638 17.4638 18.0436 18.0436 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 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 0.1925-0.3890 ( 4796 PWs) bands (ev): -72.2479 -72.2479 -72.2479 -72.2479 -41.0689 -41.0689 -41.0689 -41.0689 -36.6114 -36.6114 -36.6114 -36.6114 -36.5893 -36.5893 -36.5893 -36.5893 -9.7954 -9.7954 -9.7954 -9.7954 -9.7687 -9.7687 -9.7687 -9.7687 -8.7618 -8.7618 -8.7618 -8.7618 -8.7496 -8.7496 -8.7496 -8.7496 -8.7227 -8.7227 -8.7227 -8.7227 4.0990 4.0990 4.0990 4.0990 8.5162 8.5162 8.5162 8.5162 8.8072 8.8072 8.8072 8.8072 9.1192 9.1192 9.1192 9.1192 9.5335 9.5335 9.5335 9.5335 9.6420 9.6420 9.6420 9.6420 12.9493 12.9493 12.9493 12.9493 14.3990 14.3990 14.3990 14.3990 14.8353 14.8353 14.8353 14.8353 17.6777 17.6777 17.6777 17.6777 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 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 0.3849-0.0000 ( 4802 PWs) bands (ev): -72.2547 -72.2547 -72.2412 -72.2412 -41.0884 -41.0884 -41.0503 -41.0503 -36.6703 -36.6703 -36.5987 -36.5987 -36.5804 -36.5804 -36.5513 -36.5513 -9.8000 -9.8000 -9.7895 -9.7895 -9.7694 -9.7694 -9.7654 -9.7654 -8.7667 -8.7667 -8.7615 -8.7615 -8.7500 -8.7500 -8.7402 -8.7402 -8.7212 -8.7212 -8.7200 -8.7200 3.8017 3.8017 5.5028 5.5028 7.8353 7.8353 8.1922 8.1922 8.4351 8.4351 8.7966 8.7966 9.2173 9.2173 9.4400 9.4400 9.7059 9.7059 9.8119 9.8119 10.2995 10.2995 10.5011 10.5011 10.5512 10.5512 11.8295 11.8295 12.0404 12.0404 13.2189 13.2189 15.0826 15.0826 16.8994 16.8994 16.9820 16.9820 18.3322 18.3322 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 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1945 ( 4826 PWs) bands (ev): -72.2527 -72.2527 -72.2432 -72.2432 -41.0826 -41.0826 -41.0557 -41.0557 -36.6532 -36.6532 -36.5960 -36.5960 -36.5831 -36.5831 -36.5691 -36.5691 -9.7989 -9.7989 -9.7917 -9.7917 -9.7686 -9.7686 -9.7656 -9.7656 -8.7675 -8.7675 -8.7567 -8.7567 -8.7536 -8.7536 -8.7416 -8.7416 -8.7220 -8.7220 -8.7193 -8.7193 4.0376 4.0376 5.2783 5.2783 8.0419 8.0419 8.3082 8.3082 8.3893 8.3893 8.5486 8.5486 9.2295 9.2295 9.3011 9.3011 9.6256 9.6256 9.9224 9.9224 10.0002 10.0002 10.0673 10.0673 10.7718 10.7718 12.0896 12.0896 12.5867 12.5867 13.0452 13.0452 15.5079 15.5079 15.7877 15.7877 16.7791 16.7791 17.6486 17.6486 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 0.7452 0.7452 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 0.3849-0.3890 ( 4830 PWs) bands (ev): -72.2480 -72.2480 -72.2480 -72.2480 -41.0690 -41.0690 -41.0690 -41.0690 -36.6115 -36.6115 -36.6115 -36.6115 -36.5896 -36.5896 -36.5896 -36.5896 -9.7956 -9.7956 -9.7956 -9.7956 -9.7668 -9.7668 -9.7668 -9.7668 -8.7630 -8.7630 -8.7630 -8.7630 -8.7469 -8.7469 -8.7469 -8.7469 -8.7206 -8.7206 -8.7206 -8.7206 4.6482 4.6482 4.6482 4.6482 8.1317 8.1317 8.1317 8.1317 8.8307 8.8307 8.8307 8.8307 9.1871 9.1871 9.1871 9.1871 9.5298 9.5298 9.5298 9.5298 9.7307 9.7307 9.7307 9.7307 11.2556 11.2556 11.2556 11.2556 13.9000 13.9000 13.9000 13.9000 14.6389 14.6389 14.6389 14.6389 17.5931 17.5931 17.5931 17.5931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4804 PWs) bands (ev): -72.2547 -72.2547 -72.2412 -72.2412 -41.0884 -41.0884 -41.0503 -41.0503 -36.6703 -36.6703 -36.5989 -36.5989 -36.5806 -36.5806 -36.5513 -36.5513 -9.7959 -9.7959 -9.7933 -9.7933 -9.7682 -9.7682 -9.7648 -9.7648 -8.7644 -8.7644 -8.7628 -8.7628 -8.7455 -8.7455 -8.7453 -8.7453 -8.7199 -8.7199 -8.7172 -8.7172 4.7958 4.7958 4.8344 4.8344 7.3448 7.3448 8.1750 8.1750 8.3008 8.3008 8.8458 8.8458 9.4080 9.4080 9.7380 9.7380 9.8061 9.8061 10.3263 10.3263 10.3907 10.3907 10.5147 10.5147 10.9243 10.9243 11.1634 11.1634 11.3444 11.3444 12.1107 12.1107 14.4529 14.4529 16.7673 16.7673 17.1585 17.1585 17.8727 17.8727 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 0.3819 0.3819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1945 ( 4824 PWs) bands (ev): -72.2527 -72.2527 -72.2432 -72.2432 -41.0827 -41.0827 -41.0558 -41.0558 -36.6532 -36.6532 -36.5962 -36.5962 -36.5833 -36.5833 -36.5691 -36.5691 -9.7962 -9.7962 -9.7939 -9.7939 -9.7673 -9.7673 -9.7650 -9.7650 -8.7677 -8.7677 -8.7553 -8.7553 -8.7520 -8.7520 -8.7430 -8.7430 -8.7211 -8.7211 -8.7170 -8.7170 4.8827 4.8827 4.9267 4.9267 7.5207 7.5207 8.3477 8.3477 8.4895 8.4895 8.5691 8.5691 9.4273 9.4273 9.5606 9.5606 9.7888 9.7888 9.9275 9.9275 10.1189 10.1189 10.1526 10.1526 10.4005 10.4005 10.5433 10.5433 12.1130 12.1130 13.3427 13.3427 15.3450 15.3450 15.6229 15.6229 16.5079 16.5079 17.2391 17.2391 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 0.3425 0.3425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3890 ( 4836 PWs) bands (ev): -72.2480 -72.2480 -72.2480 -72.2480 -41.0691 -41.0691 -41.0691 -41.0691 -36.6115 -36.6115 -36.6115 -36.6115 -36.5897 -36.5897 -36.5897 -36.5897 -9.7955 -9.7955 -9.7955 -9.7955 -9.7658 -9.7658 -9.7658 -9.7658 -8.7632 -8.7632 -8.7632 -8.7632 -8.7457 -8.7457 -8.7457 -8.7457 -8.7195 -8.7195 -8.7195 -8.7195 5.0015 5.0015 5.0015 5.0015 7.9483 7.9483 7.9483 7.9483 8.8321 8.8321 8.8321 8.8321 9.2264 9.2264 9.2264 9.2264 9.6079 9.6079 9.6079 9.6079 9.9040 9.9040 9.9040 9.9040 10.1976 10.1976 10.1976 10.1976 13.5623 13.5623 13.5623 13.5623 14.7957 14.7957 14.7957 14.7957 17.9340 17.9340 17.9340 17.9340 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 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 = 0.1667 0.2887-0.0000 ( 4826 PWs) bands (ev): -72.2547 -72.2547 -72.2412 -72.2412 -41.0883 -41.0883 -41.0503 -41.0503 -36.6703 -36.6703 -36.5986 -36.5986 -36.5804 -36.5804 -36.5513 -36.5513 -9.8016 -9.8016 -9.7885 -9.7885 -9.7705 -9.7705 -9.7654 -9.7654 -8.7687 -8.7687 -8.7603 -8.7603 -8.7522 -8.7522 -8.7376 -8.7376 -8.7225 -8.7225 -8.7216 -8.7216 3.5472 3.5472 5.6619 5.6619 7.9673 7.9673 8.1729 8.1729 8.5890 8.5890 8.7121 8.7121 9.1038 9.1038 9.2377 9.2377 9.5308 9.5308 9.8194 9.8194 10.3041 10.3041 10.5052 10.5052 10.6914 10.6914 11.7635 11.7635 12.2641 12.2641 14.9336 14.9336 15.1265 15.1265 15.5218 15.5218 17.5261 17.5261 18.1230 18.1230 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 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 = 0.1667 0.2887 0.1945 ( 4814 PWs) bands (ev): -72.2527 -72.2527 -72.2432 -72.2432 -41.0826 -41.0826 -41.0557 -41.0557 -36.6532 -36.6532 -36.5960 -36.5960 -36.5831 -36.5831 -36.5691 -36.5691 -9.7998 -9.7998 -9.7907 -9.7907 -9.7695 -9.7695 -9.7655 -9.7655 -8.7673 -8.7673 -8.7575 -8.7575 -8.7544 -8.7544 -8.7400 -8.7400 -8.7220 -8.7220 -8.7211 -8.7211 3.8018 3.8018 5.3063 5.3063 8.1994 8.1994 8.2524 8.2524 8.3731 8.3731 8.7676 8.7676 8.9260 8.9260 9.2810 9.2810 9.6371 9.6371 9.8770 9.8770 9.9743 9.9743 10.0870 10.0870 11.2808 11.2808 11.8059 11.8059 13.0439 13.0439 13.7681 13.7681 14.1871 14.1871 16.7137 16.7137 17.8911 17.8911 18.2696 18.2696 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 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 = 0.1667 0.2887-0.3890 ( 4814 PWs) bands (ev): -72.2480 -72.2480 -72.2480 -72.2480 -41.0690 -41.0690 -41.0690 -41.0690 -36.6115 -36.6115 -36.6115 -36.6115 -36.5895 -36.5895 -36.5895 -36.5895 -9.7958 -9.7958 -9.7953 -9.7953 -9.7674 -9.7674 -9.7668 -9.7668 -8.7642 -8.7642 -8.7609 -8.7609 -8.7491 -8.7491 -8.7462 -8.7462 -8.7212 -8.7212 -8.7210 -8.7210 4.4891 4.4891 4.4929 4.4929 8.2513 8.2513 8.2807 8.2807 8.7574 8.7574 8.8334 8.8334 9.1319 9.1319 9.2005 9.2005 9.5054 9.5054 9.5200 9.5200 9.7114 9.7114 9.7199 9.7199 12.0729 12.0729 12.1020 12.1020 12.7625 12.7625 12.8881 12.8881 15.4723 15.4723 15.6396 15.6396 18.1326 18.1326 18.2163 18.2163 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 0.9085 0.9085 0.5391 0.5391 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 = 0.1667 0.4811-0.0000 ( 4812 PWs) bands (ev): -72.2547 -72.2547 -72.2412 -72.2412 -41.0884 -41.0884 -41.0503 -41.0503 -36.6703 -36.6703 -36.5989 -36.5989 -36.5806 -36.5806 -36.5513 -36.5513 -9.7973 -9.7973 -9.7922 -9.7922 -9.7673 -9.7673 -9.7657 -9.7657 -8.7680 -8.7680 -8.7590 -8.7590 -8.7507 -8.7507 -8.7394 -8.7394 -8.7202 -8.7202 -8.7183 -8.7183 4.4678 4.4678 5.2264 5.2264 7.5272 7.5272 8.1332 8.1332 8.3038 8.3038 8.9711 8.9711 9.3138 9.3138 9.4684 9.4684 9.5791 9.5791 10.1895 10.1895 10.3065 10.3065 10.3434 10.3434 10.5454 10.5454 11.2928 11.2928 11.8204 11.8204 13.4168 13.4168 14.2307 14.2307 15.2410 15.2410 16.7526 16.7526 17.7485 17.7485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1945 ( 4829 PWs) bands (ev): -72.2528 -72.2528 -72.2432 -72.2432 -41.0827 -41.0827 -41.0558 -41.0558 -36.6532 -36.6532 -36.5962 -36.5962 -36.5833 -36.5833 -36.5691 -36.5691 -9.7969 -9.7969 -9.7933 -9.7933 -9.7671 -9.7671 -9.7654 -9.7654 -8.7678 -8.7678 -8.7563 -8.7563 -8.7521 -8.7521 -8.7408 -8.7408 -8.7209 -8.7209 -8.7186 -8.7186 4.6286 4.6286 5.1895 5.1895 7.7655 7.7655 8.2471 8.2471 8.4189 8.4189 8.7752 8.7752 9.1665 9.1665 9.4335 9.4335 9.6586 9.6586 9.8894 9.8894 10.0163 10.0163 10.2290 10.2290 10.4632 10.4632 11.1331 11.1331 11.5556 11.5556 13.3582 13.3582 14.3526 14.3526 16.1158 16.1158 18.0084 18.0084 18.3398 18.3398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3890 ( 4844 PWs) bands (ev): -72.2480 -72.2480 -72.2480 -72.2480 -41.0691 -41.0691 -41.0691 -41.0691 -36.6115 -36.6115 -36.6115 -36.6115 -36.5898 -36.5898 -36.5897 -36.5897 -9.7959 -9.7959 -9.7947 -9.7947 -9.7668 -9.7668 -9.7653 -9.7653 -8.7658 -8.7658 -8.7590 -8.7590 -8.7492 -8.7492 -8.7427 -8.7427 -8.7205 -8.7205 -8.7201 -8.7201 4.9665 4.9665 4.9775 4.9775 8.0990 8.0990 8.1123 8.1123 8.7927 8.7927 8.8318 8.8318 9.1556 9.1556 9.2349 9.2349 9.5194 9.5194 9.5449 9.5449 9.8116 9.8116 9.8766 9.8766 10.6330 10.6330 10.6336 10.6336 12.1293 12.1293 12.1652 12.1652 16.2568 16.2568 16.4093 16.4093 18.2783 18.2783 18.3552 18.3552 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 0.1361 0.1361 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4854 PWs) bands (ev): -72.2548 -72.2548 -72.2412 -72.2412 -41.0884 -41.0884 -41.0504 -41.0504 -36.6703 -36.6703 -36.5989 -36.5989 -36.5807 -36.5807 -36.5514 -36.5514 -9.7962 -9.7962 -9.7939 -9.7939 -9.7664 -9.7664 -9.7662 -9.7662 -8.7698 -8.7698 -8.7576 -8.7576 -8.7524 -8.7524 -8.7365 -8.7365 -8.7200 -8.7200 -8.7186 -8.7186 5.0248 5.0248 5.0428 5.0428 7.3376 7.3376 8.0931 8.0931 8.1427 8.1427 8.9240 8.9240 9.0950 9.0950 9.3835 9.3835 9.5896 9.5896 9.9653 9.9653 10.3336 10.3336 10.4309 10.4309 10.5178 10.5178 12.0519 12.0519 12.7463 12.7463 12.7670 12.7670 13.7192 13.7192 13.7762 13.7762 16.1759 16.1759 19.4380 19.4380 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 0.9790 0.9790 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 = 0.3333 0.5774 0.1945 ( 4836 PWs) bands (ev): -72.2528 -72.2528 -72.2432 -72.2432 -41.0827 -41.0827 -41.0558 -41.0558 -36.6532 -36.6532 -36.5963 -36.5963 -36.5833 -36.5833 -36.5691 -36.5691 -9.7959 -9.7959 -9.7939 -9.7939 -9.7668 -9.7668 -9.7651 -9.7651 -8.7683 -8.7683 -8.7560 -8.7560 -8.7520 -8.7520 -8.7385 -8.7385 -8.7200 -8.7200 -8.7198 -8.7198 5.0717 5.0717 5.0901 5.0901 7.7728 7.7728 8.1723 8.1723 8.2010 8.2010 9.0111 9.0111 9.0821 9.0821 9.2859 9.2859 9.5789 9.5789 9.8495 9.8495 10.1809 10.1809 10.4295 10.4295 10.5039 10.5039 10.8188 10.8188 11.6849 11.6849 11.7404 11.7404 15.4592 15.4592 15.5262 15.5262 17.7714 17.7714 19.5894 19.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3890 ( 4854 PWs) bands (ev): -72.2480 -72.2480 -72.2480 -72.2480 -41.0691 -41.0691 -41.0691 -41.0691 -36.6116 -36.6116 -36.6115 -36.6115 -36.5899 -36.5899 -36.5897 -36.5897 -9.7960 -9.7960 -9.7942 -9.7942 -9.7669 -9.7669 -9.7647 -9.7647 -8.7666 -8.7666 -8.7545 -8.7545 -8.7527 -8.7527 -8.7405 -8.7405 -8.7213 -8.7213 -8.7203 -8.7203 5.1210 5.1210 5.1399 5.1399 8.2542 8.2542 8.2553 8.2553 8.9606 8.9606 8.9741 8.9741 9.0404 9.0404 9.1266 9.1266 9.5088 9.5088 9.5385 9.5385 9.6431 9.6431 9.7941 9.7941 10.5627 10.5627 10.6155 10.6155 11.1276 11.1276 11.1868 11.1868 17.2292 17.2292 17.4029 17.4029 19.5975 19.5975 19.6813 19.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1042 ev ! total energy = -844.92557006 Ry Harris-Foulkes estimate = -844.92557006 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -378.29614681 Ry hartree contribution = 224.73588689 Ry xc contribution = -157.72183512 Ry ewald contribution = -533.64310848 Ry smearing contrib. (-TS) = -0.00036654 Ry convergence has been achieved in 8 iterations Writing output data file SnPd.save init_run : 1.34s CPU 1.48s WALL ( 1 calls) electrons : 30.99s CPU 32.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.97s CPU 1.01s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 25.24s CPU 25.57s WALL ( 8 calls) sum_band : 4.74s CPU 5.25s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 0.96s CPU 1.57s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 357 calls) cegterg : 24.26s CPU 24.54s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.75s WALL ( 168 calls) addusdens : 0.57s CPU 1.00s WALL ( 8 calls) Called by *egterg: h_psi : 16.07s CPU 16.31s WALL ( 642 calls) s_psi : 1.10s CPU 1.04s WALL ( 642 calls) g_psi : 0.03s CPU 0.03s WALL ( 453 calls) cdiaghg : 5.49s CPU 5.52s WALL ( 621 calls) cegterg:over : 0.80s CPU 0.88s WALL ( 453 calls) cegterg:upda : 0.66s CPU 0.63s WALL ( 453 calls) cegterg:last : 0.22s CPU 0.26s WALL ( 168 calls) cdiaghg:chol : 0.32s CPU 0.34s WALL ( 621 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 621 calls) cdiaghg:para : 0.43s CPU 0.37s WALL ( 1242 calls) Called by h_psi: h_psi:vloc : 14.09s CPU 14.25s WALL ( 642 calls) h_psi:vnl : 1.94s CPU 2.01s WALL ( 642 calls) add_vuspsi : 1.01s CPU 1.05s WALL ( 642 calls) General routines calbec : 1.26s CPU 1.29s WALL ( 810 calls) fft : 0.14s CPU 0.15s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 15.25s CPU 15.49s WALL ( 158796 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 4.72s CPU 5.01s WALL ( 159127 calls) PWSCF : 35.68s CPU 41.89s WALL This run was terminated on: 21: 6:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=