Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:57:34 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized 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 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 66 31 8 5332 1665 244 Max 67 32 9 5347 1698 255 Sum 2407 1123 313 192317 60507 9007 bravais-lattice index = 14 lattice parameter (alat) = 9.1878 a.u. unit-cell volume = 1342.9752 (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 = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.187848 celldm(2)= 1.000000 celldm(3)= 1.999383 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 1.999383 ) 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 0.500154 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 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 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. # 3 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 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 ) ( -0.9996915 ) 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 ) ( 0.9996915 ) 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 ) ( -0.9996915 ) 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 ) ( -0.9996915 ) 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 ) ( 0.9996915 ) 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 ) ( 0.9996915 ) 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 ) ( 0.9996915 ) 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 ) ( -0.9996915 ) 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 ) ( 0.9996915 ) 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 ) ( 0.9996915 ) 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 ) ( -0.9996915 ) 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 ) ( -0.9996915 ) 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 0.1667181), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1667181), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1667181), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1667181), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1667181), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1667181), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1667181), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1667181), 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: 192317 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 60507 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 428, 86) NL pseudopotentials 0.67 Mb ( 214, 206) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5334) G-vector shells 0.02 Mb ( 2498) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.25 Mb ( 428, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 206, 2, 86) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 71.96357, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 55.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 7.8 total cpu time spent up to now is 19.3 secs total energy = -650.93285206 Ry Harris-Foulkes estimate = -651.08078752 Ry estimated scf accuracy < 0.20377470 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 4.2 total cpu time spent up to now is 25.5 secs total energy = -650.99159234 Ry Harris-Foulkes estimate = -651.07362878 Ry estimated scf accuracy < 0.14198152 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.1 total cpu time spent up to now is 30.4 secs total energy = -651.02203935 Ry Harris-Foulkes estimate = -651.02241640 Ry estimated scf accuracy < 0.00174690 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 7.2 total cpu time spent up to now is 40.1 secs total energy = -651.02488978 Ry Harris-Foulkes estimate = -651.02563555 Ry estimated scf accuracy < 0.00186608 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 44.7 secs total energy = -651.02488995 Ry Harris-Foulkes estimate = -651.02502786 Ry estimated scf accuracy < 0.00037126 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-07, avg # of iterations = 4.0 total cpu time spent up to now is 50.5 secs total energy = -651.02496149 Ry Harris-Foulkes estimate = -651.02497203 Ry estimated scf accuracy < 0.00002731 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 3.6 total cpu time spent up to now is 56.0 secs total energy = -651.02496539 Ry Harris-Foulkes estimate = -651.02496671 Ry estimated scf accuracy < 0.00000370 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 62.3 secs total energy = -651.02496646 Ry Harris-Foulkes estimate = -651.02496661 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 68.7 secs total energy = -651.02496655 Ry Harris-Foulkes estimate = -651.02496657 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-11, avg # of iterations = 3.0 total cpu time spent up to now is 73.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7595 PWs) bands (ev): -18.6766 -18.6766 -18.6705 -18.6705 -12.0132 -12.0132 -12.0129 -12.0129 -11.9537 -11.9537 -11.9537 -11.9537 -10.9973 -10.9973 -10.9968 -10.9968 -10.9361 -10.9361 -10.9360 -10.9360 -10.9183 -10.9183 -10.9183 -10.9183 -5.3389 -5.3389 -5.2854 -5.2854 -3.4718 -3.4718 -3.2800 -3.2800 -3.2291 -3.2291 -3.2079 -3.2079 0.4220 0.4220 0.7631 0.7631 0.8911 0.8911 0.9328 0.9328 1.3354 1.3354 1.6575 1.6575 2.5022 2.5022 2.5542 2.5542 2.8383 2.8383 2.9061 2.9061 2.9990 2.9990 3.2228 3.2228 6.5422 6.5422 9.0144 9.0144 9.0254 9.0254 9.2293 9.2293 9.3902 9.3902 9.4031 9.4031 9.8344 9.8344 10.2559 10.2559 10.4679 10.4679 11.1145 11.1145 11.2154 11.2154 11.7671 11.7671 11.8210 11.8210 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 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 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 0.1667 ( 7462 PWs) bands (ev): -18.6751 -18.6751 -18.6720 -18.6720 -12.0131 -12.0131 -12.0130 -12.0130 -11.9537 -11.9537 -11.9537 -11.9537 -10.9972 -10.9972 -10.9969 -10.9969 -10.9361 -10.9361 -10.9360 -10.9360 -10.9183 -10.9183 -10.9183 -10.9183 -5.3249 -5.3249 -5.2982 -5.2982 -3.4286 -3.4286 -3.3331 -3.3331 -3.2239 -3.2239 -3.2132 -3.2132 0.5266 0.5266 0.6975 0.6975 0.9016 0.9016 0.9224 0.9224 1.3946 1.3946 1.5552 1.5552 2.5152 2.5152 2.5412 2.5412 2.8550 2.8550 2.8889 2.8889 3.0354 3.0354 3.1410 3.1410 7.0452 7.0452 8.2229 8.2229 9.1026 9.1026 9.1724 9.1724 9.2961 9.2961 9.5580 9.5580 9.5652 9.5652 10.0435 10.0435 11.0662 11.0662 11.3387 11.3387 11.4684 11.4684 12.0054 12.0054 12.2234 12.2238 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 0.0618 0.0618 0.0373 0.0373 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 ( 7515 PWs) bands (ev): -18.6747 -18.6747 -18.6688 -18.6688 -12.0138 -12.0138 -12.0137 -12.0137 -11.9535 -11.9535 -11.9533 -11.9533 -10.9979 -10.9979 -10.9976 -10.9976 -10.9365 -10.9365 -10.9363 -10.9363 -10.9178 -10.9178 -10.9176 -10.9176 -5.3426 -5.3426 -5.2965 -5.2965 -3.4629 -3.4629 -3.2947 -3.2947 -3.2567 -3.2567 -3.2334 -3.2334 0.5458 0.5458 0.7195 0.7195 0.9510 0.9510 0.9690 0.9690 1.3979 1.3979 1.6822 1.6822 2.5627 2.5627 2.5779 2.5779 2.8488 2.8488 2.8875 2.8875 3.0225 3.0225 3.2267 3.2267 6.8311 6.8311 7.3785 7.3785 7.8085 7.8085 9.0467 9.0467 9.1654 9.1654 9.3045 9.3045 10.2699 10.2699 10.6506 10.6506 10.8926 10.8927 11.0467 11.0467 12.0121 12.0121 12.1699 12.1699 12.3761 12.3761 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 0.1667 ( 7531 PWs) bands (ev): -18.6732 -18.6732 -18.6703 -18.6703 -12.0138 -12.0138 -12.0137 -12.0137 -11.9535 -11.9535 -11.9534 -11.9534 -10.9978 -10.9978 -10.9977 -10.9977 -10.9365 -10.9365 -10.9364 -10.9364 -10.9178 -10.9178 -10.9176 -10.9176 -5.3305 -5.3305 -5.3075 -5.3075 -3.4239 -3.4239 -3.3394 -3.3394 -3.2523 -3.2523 -3.2399 -3.2399 0.6071 0.6071 0.6932 0.6932 0.9515 0.9515 0.9606 0.9606 1.4581 1.4581 1.6019 1.6019 2.5641 2.5641 2.5719 2.5719 2.8569 2.8569 2.8765 2.8765 3.0588 3.0588 3.1570 3.1570 7.2368 7.2368 7.4764 7.4764 7.6926 7.6926 8.3483 8.3483 9.1596 9.1596 9.2658 9.2658 10.5152 10.5152 10.7291 10.7291 11.1083 11.1083 11.2800 11.2800 11.7653 11.7653 12.0840 12.0840 12.1246 12.1246 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 ( 7542 PWs) bands (ev): -18.6703 -18.6703 -18.6650 -18.6650 -12.0155 -12.0155 -12.0152 -12.0152 -11.9531 -11.9531 -11.9524 -11.9524 -10.9994 -10.9994 -10.9992 -10.9992 -10.9378 -10.9378 -10.9367 -10.9367 -10.9167 -10.9167 -10.9161 -10.9161 -5.3523 -5.3523 -5.3218 -5.3218 -3.4462 -3.4462 -3.3657 -3.3657 -3.2859 -3.2859 -3.2710 -3.2710 0.6966 0.6966 0.7276 0.7276 1.0337 1.0337 1.0528 1.0528 1.6507 1.6507 1.7856 1.7856 2.6668 2.6668 2.7136 2.7136 2.8519 2.8519 2.8812 2.8812 3.0916 3.0916 3.2707 3.2707 5.7856 5.7856 6.1204 6.1204 7.5701 7.5701 8.4125 8.4125 8.8029 8.8029 8.9747 8.9747 10.0111 10.0111 10.2238 10.2238 11.0478 11.0478 11.7025 11.7025 12.5624 12.5625 12.8358 12.8358 12.9045 12.9045 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 0.1667 ( 7540 PWs) bands (ev): -18.6690 -18.6690 -18.6663 -18.6663 -12.0154 -12.0154 -12.0152 -12.0152 -11.9529 -11.9529 -11.9526 -11.9526 -10.9994 -10.9994 -10.9993 -10.9993 -10.9375 -10.9375 -10.9370 -10.9370 -10.9166 -10.9166 -10.9163 -10.9163 -5.3442 -5.3442 -5.3290 -5.3290 -3.4195 -3.4195 -3.3754 -3.3754 -3.2917 -3.2917 -3.2870 -3.2870 0.7056 0.7056 0.7212 0.7212 1.0386 1.0386 1.0482 1.0482 1.6905 1.6905 1.7581 1.7581 2.6770 2.6770 2.7006 2.7006 2.8570 2.8570 2.8715 2.8715 3.1327 3.1327 3.2219 3.2219 5.8406 5.8406 5.9969 5.9969 7.9138 7.9138 8.5008 8.5008 8.5854 8.5854 8.7491 8.7491 10.1282 10.1282 10.2220 10.2220 11.0883 11.0883 11.6328 11.6328 12.3552 12.3552 12.4374 12.4374 12.5711 12.5711 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 ( 7552 PWs) bands (ev): -18.6669 -18.6669 -18.6619 -18.6619 -12.0168 -12.0168 -12.0162 -12.0162 -11.9527 -11.9527 -11.9518 -11.9518 -11.0009 -11.0009 -11.0003 -11.0003 -10.9388 -10.9388 -10.9369 -10.9369 -10.9159 -10.9159 -10.9149 -10.9149 -5.3616 -5.3616 -5.3423 -5.3423 -3.4421 -3.4421 -3.4241 -3.4241 -3.3151 -3.3151 -3.2748 -3.2748 0.7069 0.7069 0.7809 0.7809 1.0807 1.0807 1.1103 1.1103 1.9024 1.9024 2.0022 2.0022 2.8257 2.8257 2.8539 2.8539 2.8609 2.8609 2.8975 2.8975 3.3555 3.3555 3.4423 3.4423 4.4331 4.4331 4.9584 4.9584 7.8826 7.8826 8.3863 8.3863 8.5811 8.5811 8.9113 8.9113 9.5326 9.5326 9.7260 9.7260 11.4128 11.4128 12.3918 12.3918 12.4957 12.4957 12.7713 12.7713 13.2245 13.2245 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 0.2990 0.2990 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 0.1667 ( 7530 PWs) bands (ev): -18.6656 -18.6656 -18.6632 -18.6632 -12.0167 -12.0167 -12.0164 -12.0164 -11.9525 -11.9525 -11.9520 -11.9520 -11.0007 -11.0007 -11.0004 -11.0004 -10.9383 -10.9383 -10.9374 -10.9374 -10.9157 -10.9157 -10.9152 -10.9152 -5.3564 -5.3564 -5.3467 -5.3467 -3.4291 -3.4291 -3.4206 -3.4206 -3.3153 -3.3153 -3.2947 -3.2947 0.7260 0.7260 0.7630 0.7630 1.0874 1.0874 1.1022 1.1022 1.9282 1.9282 1.9782 1.9782 2.8324 2.8324 2.8468 2.8468 2.8673 2.8673 2.8856 2.8856 3.3931 3.3931 3.4358 3.4358 4.5281 4.5281 4.7878 4.7878 8.0356 8.0356 8.3731 8.3731 8.6509 8.6509 8.8869 8.8869 9.6490 9.6490 9.8439 9.8439 10.9789 10.9789 11.0978 11.0978 13.0279 13.0279 13.2422 13.2422 13.4247 13.4247 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7538 PWs) bands (ev): -18.6715 -18.6715 -18.6661 -18.6661 -12.0150 -12.0150 -12.0147 -12.0147 -11.9532 -11.9532 -11.9527 -11.9527 -10.9992 -10.9992 -10.9986 -10.9986 -10.9374 -10.9374 -10.9367 -10.9367 -10.9170 -10.9170 -10.9165 -10.9165 -5.3494 -5.3494 -5.3146 -5.3146 -3.4492 -3.4492 -3.3401 -3.3401 -3.2776 -3.2776 -3.2704 -3.2704 0.6429 0.6429 0.7687 0.7687 0.9848 0.9848 1.0409 1.0409 1.5324 1.5324 1.7782 1.7782 2.6161 2.6161 2.6789 2.6789 2.8619 2.8619 2.8701 2.8701 3.0669 3.0669 3.2517 3.2517 6.2770 6.2770 6.5122 6.5122 7.3519 7.3519 8.4498 8.4498 8.6841 8.6841 9.0206 9.0206 10.3717 10.3717 10.5711 10.5711 11.0263 11.0263 11.7733 11.7733 12.3114 12.3115 12.4078 12.4078 12.6402 12.6402 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 0.1667 ( 7522 PWs) bands (ev): -18.6702 -18.6702 -18.6674 -18.6674 -12.0150 -12.0150 -12.0147 -12.0147 -11.9530 -11.9530 -11.9528 -11.9528 -10.9992 -10.9992 -10.9986 -10.9986 -10.9372 -10.9372 -10.9368 -10.9368 -10.9169 -10.9169 -10.9166 -10.9166 -5.3402 -5.3402 -5.3228 -5.3228 -3.4181 -3.4181 -3.3585 -3.3585 -3.2869 -3.2869 -3.2791 -3.2791 0.6474 0.6474 0.7719 0.7719 0.9891 0.9891 1.0367 1.0367 1.5680 1.5680 1.7497 1.7497 2.6185 2.6185 2.6718 2.6718 2.8606 2.8606 2.8664 2.8664 3.1058 3.1058 3.1971 3.1971 6.3249 6.3249 6.4492 6.4492 7.6329 7.6329 8.2349 8.2349 8.6701 8.6701 8.8654 8.8654 10.4283 10.4283 10.9946 10.9946 11.1216 11.1216 11.3548 11.3548 11.8222 11.8222 12.0401 12.0401 12.8860 12.8860 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 ( 7551 PWs) bands (ev): -18.6676 -18.6676 -18.6626 -18.6626 -12.0166 -12.0166 -12.0159 -12.0159 -11.9527 -11.9527 -11.9520 -11.9520 -11.0010 -11.0010 -10.9996 -10.9996 -10.9384 -10.9384 -10.9371 -10.9371 -10.9160 -10.9160 -10.9153 -10.9153 -5.3591 -5.3591 -5.3372 -5.3372 -3.4356 -3.4356 -3.4007 -3.4007 -3.3174 -3.3174 -3.2868 -3.2868 0.6496 0.6496 0.8825 0.8825 1.0641 1.0641 1.0833 1.0833 1.6818 1.6818 2.1071 2.1071 2.7272 2.7272 2.8191 2.8191 2.8519 2.8519 2.8912 2.8912 3.2072 3.2072 3.3779 3.3779 5.0453 5.0453 5.2131 5.2131 7.7698 7.7698 8.0219 8.0219 8.1804 8.1804 8.9304 8.9304 9.8619 9.8619 10.6851 10.6851 11.5138 11.5138 11.6978 11.6978 12.1004 12.1004 12.9825 12.9825 13.2153 13.2153 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 0.1667 ( 7537 PWs) bands (ev): -18.6664 -18.6664 -18.6639 -18.6639 -12.0166 -12.0166 -12.0160 -12.0160 -11.9525 -11.9525 -11.9522 -11.9522 -11.0009 -11.0009 -10.9996 -10.9996 -10.9381 -10.9381 -10.9374 -10.9374 -10.9158 -10.9158 -10.9154 -10.9154 -5.3533 -5.3533 -5.3421 -5.3421 -3.4168 -3.4168 -3.3984 -3.3984 -3.3218 -3.3218 -3.3070 -3.3070 0.6520 0.6520 0.8808 0.8808 1.0634 1.0634 1.0827 1.0827 1.6854 1.6854 2.1093 2.1093 2.7301 2.7301 2.8169 2.8169 2.8559 2.8559 2.8817 2.8817 3.2412 3.2412 3.3577 3.3577 5.0778 5.0778 5.1619 5.1619 7.7262 7.7262 7.8920 7.8920 8.5357 8.5357 8.8766 8.8766 9.8947 9.8947 10.3681 10.3681 11.4916 11.4916 11.6716 11.6716 12.3877 12.3877 12.7527 12.7527 13.2274 13.2274 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 ( 7542 PWs) bands (ev): -18.6659 -18.6659 -18.6611 -18.6611 -12.0173 -12.0173 -12.0164 -12.0164 -11.9525 -11.9525 -11.9517 -11.9517 -11.0018 -11.0018 -11.0000 -11.0000 -10.9388 -10.9388 -10.9373 -10.9373 -10.9156 -10.9156 -10.9147 -10.9147 -5.3639 -5.3639 -5.3472 -5.3472 -3.4333 -3.4333 -3.4262 -3.4262 -3.3326 -3.3326 -3.2915 -3.2915 0.6539 0.6539 0.9104 0.9104 1.0855 1.0855 1.1157 1.1157 1.7444 1.7444 2.2971 2.2971 2.8302 2.8302 2.8622 2.8622 2.8809 2.8809 2.8850 2.8850 3.4689 3.4689 3.7106 3.7106 4.1516 4.1516 4.5601 4.5601 7.5116 7.5116 7.7998 7.7998 8.6425 8.6425 8.9322 8.9322 9.6144 9.6144 10.5798 10.5798 11.3845 11.3845 11.8136 11.8136 12.8635 12.8635 13.1709 13.1709 13.3220 13.3220 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 0.0010 0.0010 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 0.1667 ( 7557 PWs) bands (ev): -18.6647 -18.6647 -18.6623 -18.6623 -12.0173 -12.0173 -12.0165 -12.0165 -11.9523 -11.9523 -11.9519 -11.9519 -11.0017 -11.0017 -11.0001 -11.0001 -10.9384 -10.9384 -10.9377 -10.9377 -10.9154 -10.9154 -10.9149 -10.9149 -5.3596 -5.3596 -5.3507 -5.3507 -3.4219 -3.4219 -3.4189 -3.4189 -3.3340 -3.3340 -3.3120 -3.3120 0.6565 0.6565 0.9095 0.9095 1.0904 1.0904 1.1089 1.1089 1.7486 1.7486 2.2937 2.2937 2.8355 2.8355 2.8580 2.8580 2.8776 2.8776 2.8823 2.8823 3.4858 3.4858 3.6943 3.6943 4.2536 4.2536 4.4601 4.4601 7.5441 7.5441 7.7323 7.7323 8.8559 8.8559 8.9567 8.9567 9.6538 9.6538 10.0893 10.0893 11.5674 11.5674 11.6187 11.6187 12.8125 12.8125 13.1373 13.1373 13.4889 13.4889 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7552 PWs) bands (ev): -18.6655 -18.6655 -18.6607 -18.6607 -12.0176 -12.0176 -12.0165 -12.0165 -11.9522 -11.9522 -11.9519 -11.9519 -11.0022 -11.0022 -10.9998 -10.9998 -10.9385 -10.9385 -10.9378 -10.9378 -10.9153 -10.9153 -10.9148 -10.9148 -5.3645 -5.3645 -5.3489 -5.3489 -3.4190 -3.4190 -3.4164 -3.4164 -3.3517 -3.3517 -3.3115 -3.3115 0.6307 0.6307 1.0328 1.0328 1.0852 1.0852 1.1001 1.1001 1.6276 1.6276 2.4992 2.4992 2.7858 2.7858 2.8524 2.8524 2.8558 2.8558 2.8845 2.8845 3.4671 3.4671 3.7440 3.7440 4.3278 4.3278 4.4400 4.4400 6.8033 6.8033 7.7421 7.7421 8.7481 8.7481 8.9065 8.9065 9.9571 9.9571 10.6950 10.6950 11.6546 11.6546 11.8470 11.8470 12.3985 12.3985 13.1384 13.1384 13.3866 13.3866 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 0.1667 ( 7559 PWs) bands (ev): -18.6643 -18.6643 -18.6619 -18.6619 -12.0176 -12.0176 -12.0165 -12.0165 -11.9521 -11.9521 -11.9519 -11.9519 -11.0022 -11.0022 -10.9998 -10.9998 -10.9384 -10.9384 -10.9380 -10.9380 -10.9152 -10.9152 -10.9148 -10.9148 -5.3608 -5.3608 -5.3519 -5.3519 -3.4061 -3.4061 -3.4015 -3.4015 -3.3591 -3.3591 -3.3349 -3.3349 0.6310 0.6310 1.0339 1.0339 1.0873 1.0873 1.0962 1.0962 1.6292 1.6292 2.4977 2.4977 2.7859 2.7859 2.8450 2.8450 2.8662 2.8662 2.8792 2.8792 3.4700 3.4700 3.7517 3.7517 4.3424 4.3424 4.4261 4.4261 6.9873 6.9873 7.4680 7.4680 8.8858 8.8858 8.9769 8.9769 9.8232 9.8232 10.1306 10.1306 12.1058 12.1058 12.6672 12.6672 12.7127 12.7127 13.0167 13.0167 13.3985 13.3986 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 9.5210 ev ! total energy = -651.02496655 Ry Harris-Foulkes estimate = -651.02496655 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -203.25392868 Ry hartree contribution = 150.01091114 Ry xc contribution = -200.81844867 Ry ewald contribution = -396.96343895 Ry smearing contrib. (-TS) = -0.00006139 Ry convergence has been achieved in 10 iterations Writing output data file BaSnHg.save init_run : 2.02s CPU 2.25s WALL ( 1 calls) electrons : 65.19s CPU 68.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.34s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 53.78s CPU 54.38s WALL ( 11 calls) sum_band : 8.94s CPU 10.28s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.42s CPU 3.87s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 368 calls) cegterg : 51.34s CPU 51.85s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.23s WALL ( 176 calls) addusdens : 1.74s CPU 3.03s WALL ( 11 calls) Called by *egterg: h_psi : 30.71s CPU 31.06s WALL ( 975 calls) s_psi : 2.34s CPU 2.35s WALL ( 975 calls) g_psi : 0.07s CPU 0.07s WALL ( 783 calls) cdiaghg : 13.17s CPU 13.33s WALL ( 943 calls) cegterg:over : 2.12s CPU 2.10s WALL ( 783 calls) cegterg:upda : 2.04s CPU 2.04s WALL ( 783 calls) cegterg:last : 0.60s CPU 0.60s WALL ( 179 calls) cdiaghg:chol : 0.89s CPU 0.80s WALL ( 943 calls) cdiaghg:inve : 0.52s CPU 0.56s WALL ( 943 calls) cdiaghg:para : 0.96s CPU 1.03s WALL ( 1886 calls) Called by h_psi: h_psi:vloc : 25.99s CPU 26.30s WALL ( 975 calls) h_psi:vnl : 4.62s CPU 4.64s WALL ( 975 calls) add_vuspsi : 2.39s CPU 2.49s WALL ( 975 calls) General routines calbec : 2.94s CPU 2.86s WALL ( 1151 calls) fft : 0.42s CPU 0.43s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 28.10s CPU 28.35s WALL ( 204784 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 7.77s CPU 7.95s WALL ( 205207 calls) PWSCF : 1m11.73s CPU 1m16.32s WALL This run was terminated on: 13:58:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=