Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:28 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 28 8 2434 1406 207 Max 41 29 10 2441 1429 218 Sum 1459 1027 295 87781 50961 7655 bravais-lattice index = 14 lattice parameter (alat) = 8.7494 a.u. unit-cell volume = 1134.5550 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 276.0000 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)= 8.749431 celldm(2)= 1.000000 celldm(3)= 1.955940 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 1.955940 ) 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 0.511263 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Zn 12.00 65.40900 Zn( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 ) ( 0.9779698 ) 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 0.1704211), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1704211), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1704211), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1704211), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1704211), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1704211), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1704211), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1704211), 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: 87781 G-vectors FFT dimensions: ( 48, 48, 96) Smooth grid: 50961 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 358, 86) NL pseudopotentials 0.56 Mb ( 179, 204) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2440) G-vector shells 0.01 Mb ( 1149) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 358, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.97578, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 54.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 7.9 total cpu time spent up to now is 16.7 secs total energy = -763.11492227 Ry Harris-Foulkes estimate = -763.13196025 Ry estimated scf accuracy < 0.05379459 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 3.8 total cpu time spent up to now is 21.4 secs total energy = -763.11690005 Ry Harris-Foulkes estimate = -763.12915269 Ry estimated scf accuracy < 0.01944422 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.0 total cpu time spent up to now is 25.8 secs total energy = -763.12310244 Ry Harris-Foulkes estimate = -763.12703734 Ry estimated scf accuracy < 0.00892997 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 2.0 total cpu time spent up to now is 29.6 secs total energy = -763.12491741 Ry Harris-Foulkes estimate = -763.12494296 Ry estimated scf accuracy < 0.00015613 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 6.2 total cpu time spent up to now is 35.5 secs total energy = -763.12496612 Ry Harris-Foulkes estimate = -763.12496776 Ry estimated scf accuracy < 0.00000741 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.6 total cpu time spent up to now is 39.6 secs total energy = -763.12496803 Ry Harris-Foulkes estimate = -763.12496797 Ry estimated scf accuracy < 0.00000048 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 3.4 total cpu time spent up to now is 44.3 secs total energy = -763.12496817 Ry Harris-Foulkes estimate = -763.12496822 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 2.1 total cpu time spent up to now is 47.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6397 PWs) bands (ev): -26.9388 -26.9388 -26.9362 -26.9362 -12.6748 -12.6748 -12.6737 -12.6737 -12.6424 -12.6424 -12.6421 -12.6421 -11.6539 -11.6539 -11.6511 -11.6511 -11.6174 -11.6174 -11.6159 -11.6159 -11.6098 -11.6098 -11.6089 -11.6089 -9.7509 -9.7509 -9.7266 -9.7266 -8.6572 -8.6572 -8.5952 -8.5952 -8.5681 -8.5681 -8.5582 -8.5582 -0.1804 -0.1804 0.3779 0.3779 1.1504 1.1504 1.1633 1.1633 1.2618 1.2618 1.3288 1.3288 1.4678 1.4678 1.4818 1.4818 1.5662 1.5662 1.5834 1.5834 1.6270 1.6270 1.7874 1.7874 5.1679 5.1679 8.1926 8.1926 8.4130 8.4130 8.4150 8.4150 9.1448 9.1448 9.2934 9.2934 9.4314 9.4314 9.5360 9.5360 9.9435 9.9435 10.4377 10.4377 10.4694 10.4694 11.3870 11.3870 11.4111 11.4112 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 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 0.1704 ( 6404 PWs) bands (ev): -26.9382 -26.9382 -26.9369 -26.9369 -12.6745 -12.6745 -12.6740 -12.6740 -12.6423 -12.6423 -12.6422 -12.6422 -11.6532 -11.6532 -11.6518 -11.6518 -11.6171 -11.6171 -11.6163 -11.6163 -11.6095 -11.6095 -11.6091 -11.6091 -9.7446 -9.7446 -9.7325 -9.7325 -8.6423 -8.6423 -8.6113 -8.6113 -8.5657 -8.5657 -8.5607 -8.5607 -0.0480 -0.0480 0.2325 0.2325 1.1536 1.1536 1.1601 1.1601 1.2740 1.2740 1.3071 1.3071 1.4712 1.4712 1.4783 1.4783 1.5704 1.5704 1.5792 1.5792 1.6470 1.6470 1.7185 1.7185 5.7498 5.7498 7.1358 7.1358 8.3588 8.3588 8.5917 8.5917 8.7901 8.7901 9.0610 9.0610 9.4251 9.4251 9.7452 9.7452 10.6757 10.6757 10.7042 10.7042 10.7138 10.7138 11.3737 11.3737 11.4261 11.4261 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 0.9083 0.9083 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 ( 6351 PWs) bands (ev): -26.9381 -26.9381 -26.9356 -26.9356 -12.6744 -12.6744 -12.6738 -12.6738 -12.6422 -12.6422 -12.6420 -12.6420 -11.6531 -11.6531 -11.6511 -11.6511 -11.6175 -11.6175 -11.6171 -11.6171 -11.6089 -11.6089 -11.6087 -11.6087 -9.7534 -9.7534 -9.7315 -9.7315 -8.6568 -8.6568 -8.5979 -8.5979 -8.5790 -8.5790 -8.5680 -8.5680 -0.0047 -0.0047 0.4578 0.4578 1.1655 1.1655 1.1703 1.1703 1.2669 1.2669 1.3251 1.3251 1.4878 1.4878 1.4925 1.4925 1.5675 1.5675 1.5781 1.5781 1.6387 1.6387 1.8108 1.8108 5.4224 5.4224 6.8581 6.8581 7.3966 7.3966 8.1414 8.1414 8.3577 8.3577 8.5824 8.5824 9.6083 9.6083 10.1925 10.1925 10.4911 10.4911 10.6907 10.6907 11.4740 11.4740 11.6169 11.6169 11.6832 11.6832 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 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 0.1704 ( 6400 PWs) bands (ev): -26.9375 -26.9375 -26.9363 -26.9363 -12.6743 -12.6743 -12.6739 -12.6739 -12.6422 -12.6422 -12.6421 -12.6421 -11.6527 -11.6527 -11.6516 -11.6516 -11.6173 -11.6173 -11.6171 -11.6171 -11.6089 -11.6089 -11.6087 -11.6087 -9.7477 -9.7477 -9.7368 -9.7368 -8.6425 -8.6425 -8.6129 -8.6129 -8.5765 -8.5765 -8.5709 -8.5709 0.1093 0.1093 0.3425 0.3425 1.1664 1.1664 1.1687 1.1687 1.2781 1.2781 1.3072 1.3072 1.4884 1.4884 1.4907 1.4907 1.5696 1.5696 1.5750 1.5750 1.6616 1.6616 1.7400 1.7400 5.9468 5.9468 6.9586 6.9586 7.0962 7.0962 7.4709 7.4709 8.2353 8.2353 8.4278 8.4278 10.0323 10.0323 10.2166 10.2166 10.8833 10.8833 11.0794 11.0794 11.1916 11.1916 11.5576 11.5576 11.6937 11.6937 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 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 ( 6377 PWs) bands (ev): -26.9367 -26.9367 -26.9343 -26.9343 -12.6742 -12.6742 -12.6735 -12.6735 -12.6425 -12.6425 -12.6411 -12.6411 -11.6519 -11.6519 -11.6509 -11.6509 -11.6202 -11.6202 -11.6167 -11.6167 -11.6085 -11.6085 -11.6067 -11.6067 -9.7595 -9.7595 -9.7429 -9.7429 -8.6573 -8.6573 -8.6175 -8.6175 -8.5893 -8.5893 -8.5872 -8.5872 0.4372 0.4372 0.6394 0.6394 1.1938 1.1938 1.1986 1.1986 1.2933 1.2933 1.3371 1.3371 1.5258 1.5258 1.5323 1.5323 1.5682 1.5682 1.5745 1.5745 1.6964 1.6964 1.9202 1.9202 5.1733 5.1733 5.6204 5.6204 6.1235 6.1235 7.6361 7.6361 7.8417 7.8417 8.3317 8.3317 9.2423 9.2423 9.5201 9.5201 10.3925 10.3925 11.0726 11.0726 12.2323 12.2324 12.4810 12.4810 12.5735 12.5736 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 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 0.1704 ( 6375 PWs) bands (ev): -26.9361 -26.9361 -26.9349 -26.9349 -12.6740 -12.6740 -12.6737 -12.6737 -12.6421 -12.6421 -12.6414 -12.6414 -11.6516 -11.6516 -11.6511 -11.6511 -11.6193 -11.6193 -11.6176 -11.6176 -11.6081 -11.6081 -11.6072 -11.6072 -9.7551 -9.7551 -9.7468 -9.7468 -8.6452 -8.6452 -8.6234 -8.6234 -8.5932 -8.5932 -8.5907 -8.5907 0.4943 0.4943 0.5960 0.5960 1.1948 1.1948 1.1972 1.1972 1.3043 1.3043 1.3266 1.3266 1.5272 1.5272 1.5305 1.5305 1.5691 1.5691 1.5722 1.5722 1.7349 1.7349 1.8438 1.8438 5.2394 5.2394 5.4409 5.4409 6.6316 6.6316 7.6088 7.6088 7.7353 7.7353 7.8367 7.8367 9.4009 9.4009 9.5096 9.5096 10.4529 10.4529 11.2438 11.2438 11.9606 11.9606 12.0393 12.0393 12.0678 12.0678 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 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 ( 6360 PWs) bands (ev): -26.9355 -26.9355 -26.9332 -26.9332 -12.6744 -12.6744 -12.6729 -12.6729 -12.6427 -12.6427 -12.6403 -12.6403 -11.6519 -11.6519 -11.6498 -11.6498 -11.6223 -11.6223 -11.6162 -11.6162 -11.6084 -11.6084 -11.6051 -11.6051 -9.7648 -9.7648 -9.7521 -9.7521 -8.6605 -8.6605 -8.6391 -8.6391 -8.6002 -8.6002 -8.5896 -8.5896 0.7565 0.7565 0.8006 0.8006 1.2138 1.2138 1.2189 1.2189 1.3649 1.3649 1.3730 1.3730 1.5559 1.5559 1.5626 1.5626 1.5775 1.5775 1.5817 1.5817 1.9914 1.9914 2.1593 2.1593 3.8334 3.8334 4.4481 4.4481 7.0413 7.0413 7.2160 7.2160 7.5931 7.5931 7.9313 7.9313 8.8101 8.8101 9.0401 9.0401 10.5359 10.5359 11.8622 11.8622 12.0067 12.0067 12.4231 12.4231 12.9967 12.9968 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 0.6948 0.6948 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 0.1704 ( 6375 PWs) bands (ev): -26.9349 -26.9349 -26.9338 -26.9338 -12.6740 -12.6740 -12.6732 -12.6732 -12.6421 -12.6421 -12.6409 -12.6409 -11.6514 -11.6514 -11.6503 -11.6503 -11.6209 -11.6209 -11.6178 -11.6178 -11.6075 -11.6075 -11.6059 -11.6059 -9.7614 -9.7614 -9.7550 -9.7550 -8.6514 -8.6514 -8.6400 -8.6400 -8.6019 -8.6019 -8.5972 -8.5972 0.7691 0.7691 0.7912 0.7912 1.2148 1.2148 1.2173 1.2173 1.3674 1.3674 1.3713 1.3713 1.5570 1.5570 1.5603 1.5603 1.5782 1.5782 1.5803 1.5803 2.0348 2.0348 2.1188 2.1188 3.9450 3.9450 4.2407 4.2407 7.2698 7.2698 7.3882 7.3882 7.5351 7.5351 7.9701 7.9701 8.9170 8.9170 8.9948 8.9948 10.0931 10.0931 10.4209 10.4209 12.5663 12.5663 12.8456 12.8457 12.9596 12.9596 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 0.0009 0.0009 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 ( 6373 PWs) bands (ev): -26.9371 -26.9371 -26.9346 -26.9346 -12.6739 -12.6739 -12.6739 -12.6739 -12.6423 -12.6423 -12.6414 -12.6414 -11.6520 -11.6520 -11.6511 -11.6511 -11.6192 -11.6192 -11.6172 -11.6172 -11.6084 -11.6084 -11.6074 -11.6074 -9.7577 -9.7577 -9.7397 -9.7397 -8.6565 -8.6565 -8.6089 -8.6089 -8.5895 -8.5895 -8.5831 -8.5831 0.3073 0.3073 0.5915 0.5915 1.1814 1.1814 1.1913 1.1913 1.2767 1.2767 1.3385 1.3385 1.5073 1.5073 1.5254 1.5254 1.5693 1.5693 1.5726 1.5726 1.6711 1.6711 1.8777 1.8777 5.7153 5.7153 5.9092 5.9092 6.0812 6.0812 7.4636 7.4636 7.6982 7.6982 8.3748 8.3748 9.7688 9.7688 9.8900 9.8900 10.8001 10.8001 11.1950 11.1950 11.5905 11.5905 11.9950 11.9950 12.1519 12.1519 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 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 0.1704 ( 6375 PWs) bands (ev): -26.9365 -26.9365 -26.9353 -26.9353 -12.6739 -12.6739 -12.6739 -12.6739 -12.6421 -12.6421 -12.6416 -12.6416 -11.6518 -11.6518 -11.6513 -11.6513 -11.6187 -11.6187 -11.6176 -11.6176 -11.6082 -11.6082 -11.6077 -11.6077 -9.7530 -9.7530 -9.7439 -9.7439 -8.6434 -8.6434 -8.6180 -8.6180 -8.5913 -8.5913 -8.5863 -8.5863 0.3833 0.3833 0.5275 0.5275 1.1819 1.1819 1.1903 1.1903 1.2836 1.2836 1.3300 1.3300 1.5074 1.5074 1.5244 1.5244 1.5691 1.5691 1.5714 1.5714 1.7030 1.7030 1.8025 1.8025 5.7540 5.7540 5.9538 5.9538 6.4088 6.4088 7.3478 7.3478 7.6468 7.6468 7.7768 7.7768 9.8753 9.8753 10.4536 10.4536 10.5807 10.5807 11.1357 11.1357 11.3228 11.3228 11.9184 11.9184 12.4053 12.4053 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 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 ( 6376 PWs) bands (ev): -26.9358 -26.9358 -26.9334 -26.9334 -12.6741 -12.6741 -12.6732 -12.6732 -12.6424 -12.6424 -12.6407 -12.6407 -11.6515 -11.6515 -11.6503 -11.6503 -11.6213 -11.6213 -11.6172 -11.6172 -11.6080 -11.6080 -11.6058 -11.6058 -9.7633 -9.7633 -9.7500 -9.7500 -8.6570 -8.6570 -8.6304 -8.6304 -8.6007 -8.6007 -8.5936 -8.5936 0.6939 0.6939 0.7754 0.7754 1.2064 1.2064 1.2097 1.2097 1.2838 1.2838 1.4255 1.4255 1.5388 1.5388 1.5583 1.5583 1.5692 1.5692 1.5794 1.5794 1.8428 1.8428 2.0826 2.0826 4.4463 4.4463 4.7722 4.7722 6.6604 6.6604 6.7792 6.7792 7.0563 7.0563 8.1771 8.1771 9.2606 9.2606 10.0272 10.0272 11.0845 11.0845 11.2730 11.2730 11.5935 11.5935 12.5066 12.5066 12.5271 12.5271 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 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 0.1704 ( 6368 PWs) bands (ev): -26.9352 -26.9352 -26.9340 -26.9340 -12.6739 -12.6739 -12.6734 -12.6734 -12.6420 -12.6420 -12.6411 -12.6411 -11.6513 -11.6513 -11.6505 -11.6505 -11.6204 -11.6204 -11.6181 -11.6181 -11.6074 -11.6074 -11.6063 -11.6063 -9.7599 -9.7599 -9.7529 -9.7529 -8.6463 -8.6463 -8.6314 -8.6314 -8.6038 -8.6038 -8.6012 -8.6012 0.7026 0.7026 0.7735 0.7735 1.2071 1.2071 1.2088 1.2088 1.2851 1.2851 1.4258 1.4258 1.5389 1.5389 1.5583 1.5583 1.5690 1.5690 1.5781 1.5781 1.8903 1.8903 2.0220 2.0220 4.5035 4.5035 4.6660 4.6660 6.7389 6.7389 6.8527 6.8527 7.2653 7.2653 7.9479 7.9479 9.1907 9.1907 9.7923 9.7923 10.9299 10.9299 11.1166 11.1166 11.9770 11.9770 12.2888 12.2888 12.9580 12.9580 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 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 ( 6372 PWs) bands (ev): -26.9352 -26.9352 -26.9329 -26.9329 -12.6742 -12.6742 -12.6729 -12.6729 -12.6424 -12.6424 -12.6404 -12.6404 -11.6515 -11.6515 -11.6496 -11.6496 -11.6222 -11.6222 -11.6171 -11.6171 -11.6078 -11.6078 -11.6052 -11.6052 -9.7659 -9.7659 -9.7546 -9.7546 -8.6579 -8.6579 -8.6406 -8.6406 -8.6073 -8.6073 -8.5948 -8.5948 0.7858 0.7858 0.8935 0.8935 1.2112 1.2112 1.2247 1.2247 1.2910 1.2910 1.4671 1.4671 1.5556 1.5556 1.5666 1.5666 1.5723 1.5723 1.5884 1.5884 2.1922 2.1922 2.2750 2.2750 3.6757 3.6757 4.1637 4.1637 6.4538 6.4538 6.8283 6.8283 7.5292 7.5292 7.6796 7.6796 9.1506 9.1506 9.9310 9.9310 10.8884 10.8884 11.2271 11.2271 12.2945 12.2945 12.4173 12.4173 12.7606 12.7606 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 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 0.1704 ( 6361 PWs) bands (ev): -26.9346 -26.9346 -26.9335 -26.9335 -12.6739 -12.6739 -12.6732 -12.6732 -12.6419 -12.6419 -12.6409 -12.6409 -11.6512 -11.6512 -11.6500 -11.6500 -11.6212 -11.6212 -11.6183 -11.6183 -11.6071 -11.6071 -11.6058 -11.6058 -9.7631 -9.7631 -9.7569 -9.7569 -8.6489 -8.6489 -8.6396 -8.6396 -8.6095 -8.6095 -8.6037 -8.6037 0.7905 0.7905 0.8910 0.8910 1.2111 1.2111 1.2244 1.2244 1.2912 1.2912 1.4669 1.4669 1.5559 1.5559 1.5645 1.5645 1.5734 1.5734 1.5882 1.5882 2.1970 2.1970 2.2749 2.2749 3.7750 3.7750 4.0174 4.0174 6.5261 6.5261 6.7228 6.7228 7.7421 7.7421 7.9427 7.9427 8.9302 8.9302 9.4323 9.4323 10.8655 10.8655 10.9237 10.9237 12.4322 12.4322 12.6920 12.6920 12.8791 12.8791 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 0.0003 0.0003 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 ( 6368 PWs) bands (ev): -26.9351 -26.9351 -26.9327 -26.9327 -12.6738 -12.6738 -12.6732 -12.6732 -12.6419 -12.6419 -12.6410 -12.6410 -11.6510 -11.6510 -11.6496 -11.6496 -11.6213 -11.6213 -11.6187 -11.6187 -11.6070 -11.6070 -11.6058 -11.6058 -9.7661 -9.7661 -9.7557 -9.7557 -8.6533 -8.6533 -8.6377 -8.6377 -8.6141 -8.6141 -8.6011 -8.6011 0.7965 0.7965 0.9547 0.9547 1.2087 1.2087 1.2189 1.2189 1.2462 1.2462 1.5134 1.5134 1.5489 1.5489 1.5653 1.5653 1.5678 1.5678 1.5878 1.5878 2.2189 2.2189 2.3542 2.3542 3.9500 3.9500 4.0431 4.0431 5.6508 5.6508 6.5534 6.5534 7.4479 7.4479 7.9258 7.9258 9.4598 9.4598 10.2530 10.2530 11.2000 11.2000 11.4530 11.4530 11.7186 11.7186 12.2449 12.2449 12.7445 12.7445 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 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 0.1704 ( 6359 PWs) bands (ev): -26.9345 -26.9345 -26.9333 -26.9333 -12.6737 -12.6737 -12.6733 -12.6733 -12.6417 -12.6417 -12.6411 -12.6411 -11.6510 -11.6510 -11.6497 -11.6497 -11.6213 -11.6213 -11.6188 -11.6188 -11.6066 -11.6066 -11.6060 -11.6060 -9.7639 -9.7639 -9.7574 -9.7574 -8.6425 -8.6425 -8.6340 -8.6340 -8.6182 -8.6182 -8.6124 -8.6124 0.7976 0.7976 0.9560 0.9560 1.2079 1.2079 1.2188 1.2188 1.2464 1.2464 1.5128 1.5128 1.5488 1.5488 1.5629 1.5629 1.5704 1.5704 1.5876 1.5876 2.2294 2.2294 2.3438 2.3438 3.9537 3.9537 4.0265 4.0265 5.8275 5.8275 6.2804 6.2804 7.7299 7.7299 8.0465 8.0465 9.0904 9.0904 9.4941 9.4941 11.7302 11.7302 12.1334 12.1335 12.3407 12.3407 12.5037 12.5037 12.8357 12.8357 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 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 8.8213 ev ! total energy = -763.12496819 Ry Harris-Foulkes estimate = -763.12496819 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -340.70487697 Ry hartree contribution = 226.12862133 Ry xc contribution = -227.30260971 Ry ewald contribution = -421.24604262 Ry smearing contrib. (-TS) = -0.00006022 Ry convergence has been achieved in 8 iterations Writing output data file SrZnSn.save init_run : 1.96s CPU 2.05s WALL ( 1 calls) electrons : 42.12s CPU 42.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.30s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.16s CPU 35.62s WALL ( 9 calls) sum_band : 5.81s CPU 5.87s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.16s CPU 1.19s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 304 calls) cegterg : 33.69s CPU 34.04s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.99s WALL ( 144 calls) addusdens : 0.92s CPU 0.92s WALL ( 9 calls) Called by *egterg: h_psi : 20.26s CPU 20.42s WALL ( 748 calls) s_psi : 1.60s CPU 1.61s WALL ( 748 calls) g_psi : 0.04s CPU 0.04s WALL ( 588 calls) cdiaghg : 9.09s CPU 9.30s WALL ( 716 calls) cegterg:over : 1.36s CPU 1.32s WALL ( 588 calls) cegterg:upda : 1.16s CPU 1.16s WALL ( 588 calls) cegterg:last : 0.40s CPU 0.37s WALL ( 144 calls) cdiaghg:chol : 0.44s CPU 0.54s WALL ( 716 calls) cdiaghg:inve : 0.35s CPU 0.38s WALL ( 716 calls) cdiaghg:para : 0.73s CPU 0.70s WALL ( 1432 calls) Called by h_psi: h_psi:vloc : 16.83s CPU 17.05s WALL ( 748 calls) h_psi:vnl : 3.33s CPU 3.29s WALL ( 748 calls) add_vuspsi : 1.85s CPU 1.79s WALL ( 748 calls) General routines calbec : 2.02s CPU 2.03s WALL ( 892 calls) fft : 0.10s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 18.67s CPU 18.94s WALL ( 159536 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 7.10s CPU 7.05s WALL ( 159881 calls) PWSCF : 48.27s CPU 50.11s WALL This run was terminated on: 21:16:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=