Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 41 28 8 2727 1566 236 Max 42 29 9 2740 1599 243 Sum 1507 1039 301 98421 57137 8575 bravais-lattice index = 14 lattice parameter (alat) = 8.8798 a.u. unit-cell volume = 1270.1807 (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)= 8.879822 celldm(2)= 1.000000 celldm(3)= 2.094701 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.094701 ) 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 0.477395 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 1.00) Zn 12.00 65.40900 Zn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0473505 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0473505 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0473505 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0473505 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0473505 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0473505 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0473505 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0473505 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0473505 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0473505 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0473505 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0473505 ) 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 0.1591317), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1591317), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1591317), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1591317), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1591317), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1591317), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1591317), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1591317), 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: 98421 G-vectors FFT dimensions: ( 48, 48, 100) Smooth grid: 57137 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 444, 86) NL pseudopotentials 0.70 Mb ( 222, 206) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2732) G-vector shells 0.01 Mb ( 1363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 444, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 206, 2, 86) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.95689, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 61.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.45E-05, avg # of iterations = 8.4 total cpu time spent up to now is 18.0 secs total energy = -748.29178710 Ry Harris-Foulkes estimate = -748.30661921 Ry estimated scf accuracy < 0.05270923 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-05, avg # of iterations = 3.7 total cpu time spent up to now is 22.6 secs total energy = -748.29409193 Ry Harris-Foulkes estimate = -748.30389791 Ry estimated scf accuracy < 0.01562206 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 4.2 total cpu time spent up to now is 27.6 secs total energy = -748.29883114 Ry Harris-Foulkes estimate = -748.30273813 Ry estimated scf accuracy < 0.00868403 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 2.1 total cpu time spent up to now is 31.5 secs total energy = -748.30067021 Ry Harris-Foulkes estimate = -748.30072871 Ry estimated scf accuracy < 0.00022716 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-07, avg # of iterations = 5.0 total cpu time spent up to now is 36.6 secs total energy = -748.30073153 Ry Harris-Foulkes estimate = -748.30073297 Ry estimated scf accuracy < 0.00000853 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.7 total cpu time spent up to now is 41.5 secs total energy = -748.30073491 Ry Harris-Foulkes estimate = -748.30073479 Ry estimated scf accuracy < 0.00000054 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 46.1 secs total energy = -748.30073505 Ry Harris-Foulkes estimate = -748.30073510 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.9 total cpu time spent up to now is 50.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7133 PWs) bands (ev): -19.4205 -19.4205 -19.4152 -19.4152 -12.6615 -12.6615 -12.6613 -12.6613 -12.6295 -12.6295 -12.6295 -12.6295 -11.6380 -11.6380 -11.6375 -11.6375 -11.6031 -11.6031 -11.6029 -11.6029 -11.5954 -11.5954 -11.5953 -11.5953 -6.0744 -6.0744 -6.0229 -6.0229 -4.2055 -4.2055 -4.0264 -4.0264 -3.9526 -3.9526 -3.9352 -3.9352 0.1515 0.1515 0.7339 0.7339 1.2123 1.2123 1.2270 1.2270 1.3095 1.3095 1.3783 1.3783 1.5360 1.5360 1.5504 1.5504 1.6093 1.6093 1.6259 1.6259 1.6790 1.6790 1.8487 1.8487 5.6586 5.6586 8.1784 8.1784 8.2727 8.2727 8.3732 8.3732 8.9949 8.9949 9.0041 9.0041 9.0946 9.0946 9.2746 9.2746 9.5296 9.5296 10.2351 10.2351 10.2844 10.2844 10.8041 10.8041 10.8833 10.8833 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 0.1591 ( 7109 PWs) bands (ev): -19.4192 -19.4192 -19.4165 -19.4165 -12.6615 -12.6615 -12.6613 -12.6613 -12.6295 -12.6295 -12.6295 -12.6295 -11.6379 -11.6379 -11.6376 -11.6376 -11.6031 -11.6031 -11.6030 -11.6030 -11.5954 -11.5954 -11.5954 -11.5954 -6.0610 -6.0610 -6.0353 -6.0353 -4.1649 -4.1649 -4.0756 -4.0756 -3.9483 -3.9483 -3.9396 -3.9396 0.3037 0.3037 0.5986 0.5986 1.2159 1.2159 1.2234 1.2234 1.3218 1.3218 1.3558 1.3558 1.5396 1.5396 1.5468 1.5468 1.6134 1.6134 1.6219 1.6219 1.7012 1.7012 1.7781 1.7781 6.1224 6.1224 7.2323 7.2323 8.3206 8.3206 8.5259 8.5259 8.6907 8.6907 8.9372 8.9372 9.1893 9.1893 9.4037 9.4037 9.9842 9.9842 10.4692 10.4693 10.5313 10.5313 11.1638 11.1639 11.2253 11.2255 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 0.9968 0.9968 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 ( 7131 PWs) bands (ev): -19.4175 -19.4175 -19.4124 -19.4124 -12.6613 -12.6613 -12.6612 -12.6612 -12.6294 -12.6294 -12.6292 -12.6292 -11.6376 -11.6376 -11.6373 -11.6373 -11.6034 -11.6034 -11.6031 -11.6031 -11.5950 -11.5950 -11.5947 -11.5947 -6.0813 -6.0813 -6.0373 -6.0373 -4.1991 -4.1991 -4.0408 -4.0408 -3.9898 -3.9898 -3.9699 -3.9699 0.3292 0.3292 0.7552 0.7552 1.2276 1.2276 1.2315 1.2315 1.3212 1.3212 1.3760 1.3760 1.5549 1.5549 1.5590 1.5590 1.6120 1.6120 1.6209 1.6209 1.6995 1.6995 1.8798 1.8798 5.9459 5.9459 6.8848 6.8848 7.2546 7.2546 8.1451 8.1451 8.1701 8.1701 8.4663 8.4663 9.1672 9.1672 9.9830 9.9830 10.0741 10.0741 10.5442 10.5442 11.1065 11.1065 11.2261 11.2261 11.5232 11.5232 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 0.1591 ( 7116 PWs) bands (ev): -19.4162 -19.4162 -19.4137 -19.4137 -12.6613 -12.6613 -12.6612 -12.6612 -12.6294 -12.6294 -12.6292 -12.6292 -11.6375 -11.6375 -11.6373 -11.6373 -11.6033 -11.6033 -11.6032 -11.6032 -11.5950 -11.5950 -11.5948 -11.5948 -6.0698 -6.0698 -6.0478 -6.0478 -4.1623 -4.1623 -4.0828 -4.0828 -3.9859 -3.9859 -3.9754 -3.9754 0.4462 0.4462 0.6616 0.6616 1.2281 1.2281 1.2300 1.2300 1.3326 1.3326 1.3603 1.3603 1.5554 1.5554 1.5575 1.5575 1.6139 1.6139 1.6184 1.6184 1.7261 1.7261 1.8111 1.8111 6.3179 6.3179 6.9400 6.9400 7.1036 7.1036 7.4653 7.4653 8.2409 8.2409 8.3772 8.3772 9.6796 9.6796 9.9414 9.9414 10.4425 10.4425 10.6784 10.6784 10.8595 10.8595 11.1761 11.1761 11.2450 11.2450 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 ( 7143 PWs) bands (ev): -19.4108 -19.4108 -19.4062 -19.4062 -12.6611 -12.6611 -12.6607 -12.6607 -12.6293 -12.6293 -12.6285 -12.6285 -11.6370 -11.6370 -11.6367 -11.6367 -11.6045 -11.6045 -11.6031 -11.6031 -11.5943 -11.5943 -11.5934 -11.5934 -6.0988 -6.0988 -6.0709 -6.0709 -4.1917 -4.1917 -4.1248 -4.1248 -4.0342 -4.0342 -4.0109 -4.0109 0.7225 0.7225 0.8160 0.8160 1.2471 1.2471 1.2502 1.2502 1.3683 1.3683 1.3927 1.3927 1.5836 1.5836 1.5880 1.5880 1.6134 1.6134 1.6214 1.6214 1.8050 1.8050 1.9975 1.9975 5.3048 5.3048 5.6290 5.6290 6.6797 6.6797 7.5682 7.5682 7.9148 7.9148 8.0751 8.0751 9.0878 9.0878 9.2172 9.2172 10.2883 10.2883 10.8722 10.8722 11.8106 11.8106 11.8605 11.8606 12.0163 12.0164 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 0.1591 ( 7136 PWs) bands (ev): -19.4096 -19.4096 -19.4073 -19.4073 -12.6610 -12.6610 -12.6608 -12.6608 -12.6291 -12.6291 -12.6287 -12.6287 -11.6369 -11.6369 -11.6367 -11.6367 -11.6041 -11.6041 -11.6034 -11.6034 -11.5941 -11.5941 -11.5936 -11.5936 -6.0914 -6.0914 -6.0775 -6.0775 -4.1683 -4.1683 -4.1325 -4.1325 -4.0373 -4.0373 -4.0279 -4.0279 0.7529 0.7529 0.7992 0.7992 1.2476 1.2476 1.2493 1.2493 1.3760 1.3760 1.3882 1.3882 1.5847 1.5847 1.5870 1.5870 1.6148 1.6148 1.6187 1.6187 1.8481 1.8481 1.9448 1.9448 5.3443 5.3443 5.4861 5.4861 7.0216 7.0216 7.5787 7.5787 7.7260 7.7260 7.9259 7.9259 9.1883 9.1883 9.2271 9.2271 10.3178 10.3178 10.7981 10.7981 11.5186 11.5186 11.5805 11.5805 11.6815 11.6815 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 ( 7155 PWs) bands (ev): -19.4054 -19.4054 -19.4011 -19.4011 -12.6611 -12.6611 -12.6603 -12.6603 -12.6292 -12.6292 -12.6279 -12.6279 -11.6367 -11.6367 -11.6360 -11.6360 -11.6053 -11.6053 -11.6030 -11.6030 -11.5937 -11.5937 -11.5923 -11.5923 -6.1149 -6.1149 -6.0991 -6.0991 -4.2037 -4.2037 -4.1977 -4.1977 -4.0618 -4.0618 -4.0126 -4.0126 0.8550 0.8550 0.9727 0.9727 1.2543 1.2543 1.2652 1.2652 1.4172 1.4172 1.4433 1.4433 1.5985 1.5985 1.6090 1.6090 1.6203 1.6203 1.6302 1.6302 2.1049 2.1049 2.2841 2.2841 4.0322 4.0322 4.6489 4.6489 7.1340 7.1340 7.3849 7.3849 7.7972 7.7972 8.0331 8.0331 8.6157 8.6157 8.6973 8.6973 10.6017 10.6017 11.3136 11.3136 11.6989 11.6989 11.7876 11.7876 12.3658 12.3659 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 0.2944 0.2944 0.0010 0.0010 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 0.1591 ( 7136 PWs) bands (ev): -19.4043 -19.4043 -19.4022 -19.4022 -12.6609 -12.6609 -12.6605 -12.6605 -12.6289 -12.6289 -12.6283 -12.6283 -11.6365 -11.6365 -11.6362 -11.6362 -11.6047 -11.6047 -11.6035 -11.6035 -11.5934 -11.5934 -11.5927 -11.5927 -6.1106 -6.1106 -6.1026 -6.1026 -4.1963 -4.1963 -4.1937 -4.1937 -4.0574 -4.0574 -4.0321 -4.0321 0.8867 0.8867 0.9455 0.9455 1.2569 1.2569 1.2624 1.2624 1.4237 1.4237 1.4367 1.4367 1.6010 1.6010 1.6064 1.6064 1.6222 1.6222 1.6272 1.6272 2.1518 2.1518 2.2421 2.2421 4.1523 4.1523 4.4547 4.4547 7.2825 7.2825 7.5904 7.5904 7.6719 7.6719 7.9573 7.9573 8.7054 8.7054 8.8471 8.8471 10.1333 10.1333 10.2082 10.2082 12.1201 12.1202 12.4644 12.4644 12.7167 12.7168 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 0.0006 0.0006 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 ( 7132 PWs) bands (ev): -19.4127 -19.4127 -19.4079 -19.4079 -12.6611 -12.6611 -12.6609 -12.6609 -12.6293 -12.6293 -12.6287 -12.6287 -11.6370 -11.6370 -11.6369 -11.6369 -11.6041 -11.6041 -11.6032 -11.6032 -11.5945 -11.5945 -11.5938 -11.5938 -6.0936 -6.0936 -6.0613 -6.0613 -4.1903 -4.1903 -4.0934 -4.0934 -4.0214 -4.0214 -4.0149 -4.0149 0.6181 0.6181 0.7997 0.7997 1.2391 1.2391 1.2460 1.2460 1.3383 1.3383 1.4002 1.4002 1.5699 1.5699 1.5837 1.5837 1.6153 1.6153 1.6176 1.6176 1.7592 1.7592 1.9551 1.9551 5.8236 5.8236 5.9792 5.9792 6.4671 6.4671 7.6214 7.6214 7.7612 7.7612 8.0375 8.0375 9.4328 9.4328 9.4872 9.4872 10.5213 10.5213 11.0013 11.0013 11.4293 11.4293 11.5421 11.5421 11.6022 11.6022 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 0.1591 ( 7129 PWs) bands (ev): -19.4115 -19.4115 -19.4091 -19.4091 -12.6611 -12.6611 -12.6610 -12.6610 -12.6291 -12.6291 -12.6289 -12.6289 -11.6370 -11.6370 -11.6369 -11.6369 -11.6039 -11.6039 -11.6034 -11.6034 -11.5943 -11.5943 -11.5940 -11.5940 -6.0851 -6.0851 -6.0689 -6.0689 -4.1615 -4.1615 -4.1089 -4.1089 -4.0282 -4.0282 -4.0262 -4.0262 0.6717 0.6717 0.7651 0.7651 1.2399 1.2399 1.2447 1.2447 1.3425 1.3425 1.3980 1.3980 1.5703 1.5703 1.5830 1.5830 1.6148 1.6148 1.6165 1.6165 1.7966 1.7966 1.8960 1.8960 5.8405 5.8405 5.9280 5.9280 6.7318 6.7318 7.3142 7.3142 7.7812 7.7812 7.9451 7.9451 9.5250 9.5250 9.9806 9.9806 10.1737 10.1737 10.8329 10.8329 10.8733 10.8733 11.5584 11.5585 12.0226 12.0227 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 ( 7130 PWs) bands (ev): -19.4066 -19.4066 -19.4022 -19.4022 -12.6610 -12.6610 -12.6605 -12.6605 -12.6291 -12.6291 -12.6282 -12.6282 -11.6366 -11.6366 -11.6362 -11.6362 -11.6049 -11.6049 -11.6033 -11.6033 -11.5937 -11.5937 -11.5927 -11.5927 -6.1105 -6.1105 -6.0917 -6.0917 -4.1874 -4.1874 -4.1701 -4.1701 -4.0720 -4.0720 -4.0274 -4.0274 0.8480 0.8480 0.9471 0.9471 1.2523 1.2523 1.2575 1.2575 1.3456 1.3456 1.4875 1.4875 1.5907 1.5907 1.6026 1.6026 1.6158 1.6158 1.6282 1.6282 2.0105 2.0105 2.1468 2.1468 4.6011 4.6011 4.8276 4.8276 6.9797 6.9797 7.1987 7.1987 7.2784 7.2784 7.9100 7.9100 8.9123 8.9123 9.7181 9.7181 10.5725 10.5725 10.8964 10.8964 11.2322 11.2322 12.2506 12.2507 12.4283 12.4284 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 0.1591 ( 7132 PWs) bands (ev): -19.4055 -19.4055 -19.4033 -19.4033 -12.6609 -12.6609 -12.6606 -12.6606 -12.6289 -12.6289 -12.6284 -12.6284 -11.6365 -11.6365 -11.6363 -11.6363 -11.6045 -11.6045 -11.6036 -11.6036 -11.5935 -11.5935 -11.5930 -11.5930 -6.1055 -6.1055 -6.0960 -6.0960 -4.1745 -4.1745 -4.1663 -4.1663 -4.0712 -4.0712 -4.0483 -4.0483 0.8560 0.8560 0.9418 0.9418 1.2526 1.2526 1.2574 1.2574 1.3463 1.3463 1.4876 1.4876 1.5911 1.5911 1.6026 1.6026 1.6158 1.6158 1.6265 1.6265 2.0401 2.0401 2.1286 2.1286 4.6467 4.6467 4.7639 4.7639 6.9206 6.9206 7.0147 7.0147 7.6385 7.6385 7.8842 7.8842 8.9813 8.9813 9.3872 9.3872 10.5981 10.5981 10.9237 10.9237 11.6469 11.6469 11.9123 11.9123 12.2844 12.2844 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 ( 7142 PWs) bands (ev): -19.4039 -19.4039 -19.3997 -19.3997 -12.6609 -12.6609 -12.6603 -12.6603 -12.6290 -12.6290 -12.6280 -12.6280 -11.6365 -11.6365 -11.6358 -11.6358 -11.6052 -11.6052 -11.6033 -11.6033 -11.5934 -11.5934 -11.5922 -11.5922 -6.1187 -6.1187 -6.1055 -6.1055 -4.2042 -4.2042 -4.1929 -4.1929 -4.0852 -4.0852 -4.0311 -4.0311 0.8854 0.8854 1.0327 1.0327 1.2525 1.2525 1.2685 1.2685 1.3502 1.3502 1.5199 1.5199 1.5981 1.5981 1.6106 1.6106 1.6173 1.6173 1.6369 1.6369 2.2214 2.2214 2.4520 2.4520 3.8875 3.8875 4.3295 4.3295 6.7447 6.7447 7.0169 7.0169 7.5912 7.5912 8.1148 8.1148 8.5920 8.5920 9.6371 9.6371 10.2566 10.2566 11.1364 11.1364 11.9897 11.9897 12.3664 12.3664 12.8130 12.8131 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 0.7036 0.7036 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 0.1591 ( 7137 PWs) bands (ev): -19.4028 -19.4028 -19.4008 -19.4008 -12.6608 -12.6608 -12.6604 -12.6604 -12.6288 -12.6288 -12.6282 -12.6282 -11.6363 -11.6363 -11.6360 -11.6360 -11.6048 -11.6048 -11.6037 -11.6037 -11.5931 -11.5931 -11.5925 -11.5925 -6.1150 -6.1150 -6.1084 -6.1084 -4.1961 -4.1961 -4.1889 -4.1889 -4.0801 -4.0801 -4.0516 -4.0516 0.9018 0.9018 1.0206 1.0206 1.2535 1.2535 1.2670 1.2670 1.3511 1.3511 1.5191 1.5191 1.5999 1.5999 1.6084 1.6084 1.6172 1.6172 1.6363 1.6363 2.2662 2.2662 2.4001 2.4001 3.9979 3.9979 4.2200 4.2200 6.7785 6.7785 6.9245 6.9245 7.8007 7.8007 8.0394 8.0394 8.7196 8.7196 9.1320 9.1320 10.7082 10.7082 10.8477 10.8477 11.9615 11.9615 12.2991 12.2991 12.6750 12.6750 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 0.0002 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 k = 0.2857 0.4949-0.0000 ( 7140 PWs) bands (ev): -19.4032 -19.4032 -19.3991 -19.3991 -12.6607 -12.6607 -12.6604 -12.6604 -12.6288 -12.6288 -12.6282 -12.6282 -11.6362 -11.6362 -11.6358 -11.6358 -11.6049 -11.6049 -11.6039 -11.6039 -11.5931 -11.5931 -11.5924 -11.5924 -6.1198 -6.1198 -6.1074 -6.1074 -4.1959 -4.1959 -4.1680 -4.1680 -4.1186 -4.1186 -4.0525 -4.0525 0.9051 0.9051 1.0861 1.0861 1.2506 1.2506 1.2633 1.2633 1.2999 1.2999 1.5602 1.5602 1.5938 1.5938 1.6064 1.6064 1.6146 1.6146 1.6403 1.6403 2.3127 2.3127 2.4371 2.4371 4.0943 4.0943 4.1820 4.1820 6.0139 6.0139 6.9345 6.9345 7.8515 7.8515 7.9350 7.9350 8.9522 8.9522 9.5880 9.5880 10.7746 10.7746 10.8967 10.8967 11.9197 11.9197 12.4469 12.4469 12.4597 12.4597 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 0.1591 ( 7129 PWs) bands (ev): -19.4022 -19.4022 -19.4001 -19.4001 -12.6607 -12.6607 -12.6605 -12.6605 -12.6287 -12.6287 -12.6282 -12.6282 -11.6362 -11.6362 -11.6359 -11.6359 -11.6048 -11.6048 -11.6039 -11.6039 -11.5930 -11.5930 -11.5925 -11.5925 -6.1164 -6.1164 -6.1101 -6.1101 -4.1836 -4.1836 -4.1652 -4.1652 -4.1132 -4.1132 -4.0758 -4.0758 0.9080 0.9080 1.0855 1.0855 1.2503 1.2503 1.2629 1.2629 1.3005 1.3005 1.5595 1.5595 1.5939 1.5939 1.6062 1.6062 1.6143 1.6143 1.6402 1.6402 2.3205 2.3205 2.4366 2.4366 4.1131 4.1131 4.1687 4.1687 6.1880 6.1880 6.6496 6.6496 7.9113 7.9113 7.9718 7.9718 8.9195 8.9195 9.1726 9.1726 11.2446 11.2446 11.7309 11.7309 12.1882 12.1882 12.2506 12.2506 12.6476 12.6477 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 8.6038 ev ! total energy = -748.30073507 Ry Harris-Foulkes estimate = -748.30073507 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.24915061 Ry hartree contribution = 230.59464406 Ry xc contribution = -231.12283254 Ry ewald contribution = -401.52329416 Ry smearing contrib. (-TS) = -0.00010182 Ry convergence has been achieved in 8 iterations Writing output data file BaZnSn.save init_run : 2.56s CPU 2.66s WALL ( 1 calls) electrons : 44.49s CPU 45.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.15s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 37.11s CPU 37.59s WALL ( 9 calls) sum_band : 6.08s CPU 6.18s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.32s CPU 1.35s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 304 calls) cegterg : 35.11s CPU 35.63s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.07s WALL ( 144 calls) addusdens : 1.03s CPU 1.05s WALL ( 9 calls) Called by *egterg: h_psi : 20.01s CPU 20.34s WALL ( 790 calls) s_psi : 1.79s CPU 1.82s WALL ( 790 calls) g_psi : 0.07s CPU 0.06s WALL ( 630 calls) cdiaghg : 9.84s CPU 9.85s WALL ( 758 calls) cegterg:over : 1.50s CPU 1.53s WALL ( 630 calls) cegterg:upda : 1.34s CPU 1.43s WALL ( 630 calls) cegterg:last : 0.39s CPU 0.46s WALL ( 144 calls) cdiaghg:chol : 0.55s CPU 0.58s WALL ( 758 calls) cdiaghg:inve : 0.42s CPU 0.41s WALL ( 758 calls) cdiaghg:para : 0.72s CPU 0.75s WALL ( 1516 calls) Called by h_psi: h_psi:vloc : 16.28s CPU 16.61s WALL ( 790 calls) h_psi:vnl : 3.68s CPU 3.66s WALL ( 790 calls) add_vuspsi : 2.06s CPU 2.00s WALL ( 790 calls) General routines calbec : 2.24s CPU 2.25s WALL ( 934 calls) fft : 0.11s CPU 0.09s WALL ( 273 calls) ffts : 0.00s CPU 0.02s WALL ( 72 calls) fftw : 18.18s CPU 18.51s WALL ( 160452 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 6.11s CPU 6.26s WALL ( 160797 calls) PWSCF : 51.44s CPU 53.27s WALL This run was terminated on: 14:11:55 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=