Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:55 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 28 8 1988 928 143 Max 47 29 10 1995 947 146 Sum 1675 1027 295 71673 33727 5193 bravais-lattice index = 14 lattice parameter (alat) = 8.2014 a.u. unit-cell volume = 611.4918 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 8.201411 celldm(2)= 1.000000 celldm(3)= 1.279954 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 1.279954 ) 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 0.781278 ) 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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) Rh 17.00 102.90550 Rh( 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 ) ( -0.6399770 ) 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 ) ( 0.6399770 ) 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 ) ( -0.6399770 ) 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 ) ( -0.6399770 ) 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 ) ( 0.6399770 ) 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 ) ( 0.6399770 ) 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 ) ( 0.6399770 ) 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 ) ( -0.6399770 ) 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 ) ( 0.6399770 ) 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 ) ( 0.6399770 ) 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 ) ( -0.6399770 ) 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 ) ( -0.6399770 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1562556), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3125113), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1562556), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3125113), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1562556), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3125113), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1562556), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3125113), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1562556), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3125113), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1562556), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3125113), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1562556), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3125113), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1562556), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3125113), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 71673 G-vectors FFT dimensions: ( 50, 50, 64) Smooth grid: 33727 G-vectors FFT dimensions: ( 40, 40, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 248, 74) NL pseudopotentials 0.26 Mb ( 124, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.02 Mb ( 1993) G-vector shells 0.01 Mb ( 1002) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 248, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.99683, renormalised to 62.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 7.6 secs total energy = -777.75241280 Ry Harris-Foulkes estimate = -779.16536307 Ry estimated scf accuracy < 1.69178940 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 3.8 total cpu time spent up to now is 12.2 secs total energy = -776.94711256 Ry Harris-Foulkes estimate = -781.42281936 Ry estimated scf accuracy < 15.28865134 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 3.2 total cpu time spent up to now is 16.5 secs total energy = -778.85751443 Ry Harris-Foulkes estimate = -778.86345887 Ry estimated scf accuracy < 0.01282995 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 3.5 total cpu time spent up to now is 20.9 secs total energy = -778.86138449 Ry Harris-Foulkes estimate = -778.86270954 Ry estimated scf accuracy < 0.00210420 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 2.8 total cpu time spent up to now is 24.8 secs total energy = -778.86181287 Ry Harris-Foulkes estimate = -778.86182872 Ry estimated scf accuracy < 0.00004579 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 28.6 secs total energy = -778.86182305 Ry Harris-Foulkes estimate = -778.86182464 Ry estimated scf accuracy < 0.00000406 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 31.9 secs total energy = -778.86182373 Ry Harris-Foulkes estimate = -778.86182385 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 35.5 secs total energy = -778.86182378 Ry Harris-Foulkes estimate = -778.86182379 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 2.9 total cpu time spent up to now is 39.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4201 PWs) bands (ev): -65.2296 -65.2296 -65.2045 -65.2045 -35.8545 -35.8545 -35.7913 -35.7913 -32.0247 -32.0247 -31.9306 -31.9306 -31.8992 -31.8992 -31.8317 -31.8317 -9.2414 -9.2414 -9.2142 -9.2142 -9.1946 -9.1946 -9.1779 -9.1779 -8.2049 -8.2049 -8.1992 -8.1992 -8.1843 -8.1843 -8.1540 -8.1540 -8.1434 -8.1434 -8.1374 -8.1374 3.1702 3.1702 7.0240 7.0240 8.5193 8.5193 9.1194 9.1194 9.1632 9.1632 9.2839 9.2839 10.2415 10.2415 10.2872 10.2872 10.9005 10.9005 11.1609 11.1609 12.1033 12.1033 12.2688 12.2688 14.4551 14.4551 14.5618 14.5618 14.9918 14.9918 16.5903 16.5903 17.0945 17.0945 17.2489 17.2489 17.3302 17.3302 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 0.9865 0.9865 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 0.1563 ( 4225 PWs) bands (ev): -65.2272 -65.2272 -65.2069 -65.2069 -35.8482 -35.8482 -35.7970 -35.7970 -32.0069 -32.0069 -31.9276 -31.9276 -31.9022 -31.9022 -31.8508 -31.8508 -9.2388 -9.2388 -9.2168 -9.2168 -9.1934 -9.1934 -9.1797 -9.1797 -8.2005 -8.2005 -8.1983 -8.1983 -8.1867 -8.1867 -8.1591 -8.1591 -8.1421 -8.1421 -8.1375 -8.1375 3.3673 3.3673 6.0807 6.0807 9.2586 9.2586 9.3021 9.3021 9.5178 9.5178 9.5187 9.5187 10.3446 10.3446 10.4092 10.4092 10.7359 10.7359 10.9148 10.9148 11.7628 11.7628 11.9061 11.9061 14.0747 14.0747 14.9397 14.9397 15.4616 15.4616 16.3860 16.3860 17.0000 17.0000 17.1741 17.1741 17.1977 17.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3125 ( 4218 PWs) bands (ev): -65.2210 -65.2210 -65.2132 -65.2132 -35.8318 -35.8318 -35.8123 -35.8123 -31.9598 -31.9598 -31.9198 -31.9198 -31.9100 -31.9100 -31.9002 -31.9002 -9.2316 -9.2316 -9.2236 -9.2236 -9.1892 -9.1892 -9.1841 -9.1841 -8.1956 -8.1956 -8.1917 -8.1917 -8.1874 -8.1874 -8.1721 -8.1721 -8.1393 -8.1393 -8.1377 -8.1377 3.9479 3.9479 4.8790 4.8790 9.6877 9.6877 9.6896 9.6896 10.0891 10.0891 10.2008 10.2008 10.3196 10.3196 10.3880 10.3880 10.7634 10.7634 10.7680 10.7680 11.2238 11.2238 11.2793 11.2793 13.7668 13.7668 14.7632 14.7632 15.9570 15.9570 16.3227 16.3227 16.6589 16.6589 16.9514 16.9514 18.4196 18.4196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4225 PWs) bands (ev): -65.2296 -65.2296 -65.2045 -65.2045 -35.8546 -35.8546 -35.7914 -35.7914 -32.0247 -32.0247 -31.9308 -31.9308 -31.8994 -31.8994 -31.8317 -31.8317 -9.2397 -9.2397 -9.2158 -9.2158 -9.1927 -9.1927 -9.1787 -9.1787 -8.2029 -8.2029 -8.1979 -8.1979 -8.1847 -8.1847 -8.1571 -8.1571 -8.1409 -8.1409 -8.1369 -8.1369 3.3887 3.3887 6.7529 6.7529 8.7742 8.7742 9.1995 9.1995 9.2574 9.2574 9.5464 9.5464 10.1191 10.1191 10.2553 10.2553 10.8239 10.8239 11.1493 11.1493 12.0913 12.0913 12.2550 12.2550 13.3799 13.3799 14.1639 14.1639 14.4142 14.4142 15.8545 15.8545 17.1662 17.1662 17.5262 17.5262 18.0754 18.0754 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 0.9950 0.9950 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 0.1563 ( 4222 PWs) bands (ev): -65.2272 -65.2272 -65.2069 -65.2069 -35.8482 -35.8482 -35.7971 -35.7971 -32.0070 -32.0070 -31.9279 -31.9279 -31.9024 -31.9024 -31.8509 -31.8509 -9.2372 -9.2372 -9.2181 -9.2181 -9.1914 -9.1914 -9.1801 -9.1801 -8.2007 -8.2007 -8.1948 -8.1948 -8.1870 -8.1870 -8.1613 -8.1613 -8.1398 -8.1398 -8.1367 -8.1367 3.5806 3.5806 6.0883 6.0883 8.9602 8.9602 9.3393 9.3393 9.4997 9.4997 10.0992 10.0992 10.2222 10.2222 10.3574 10.3574 10.6567 10.6567 10.9507 10.9507 11.7271 11.7271 11.8674 11.8674 13.7599 13.7599 14.1685 14.1685 14.6584 14.6584 15.7130 15.7130 16.7437 16.7437 17.2163 17.2163 18.4059 18.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3125 ( 4215 PWs) bands (ev): -65.2209 -65.2209 -65.2132 -65.2132 -35.8319 -35.8319 -35.8124 -35.8124 -31.9599 -31.9599 -31.9200 -31.9200 -31.9103 -31.9103 -31.9003 -31.9003 -9.2313 -9.2313 -9.2240 -9.2240 -9.1877 -9.1877 -9.1833 -9.1833 -8.1968 -8.1968 -8.1921 -8.1921 -8.1851 -8.1851 -8.1720 -8.1720 -8.1376 -8.1376 -8.1364 -8.1364 4.1418 4.1418 5.0232 5.0232 9.3743 9.3743 9.7274 9.7274 9.9208 9.9208 10.1171 10.1171 10.2483 10.2483 10.5832 10.5832 10.7579 10.7579 10.8607 10.8607 11.2006 11.2006 11.2671 11.2671 13.8474 13.8474 14.5438 14.5438 15.1907 15.1907 15.5748 15.5748 16.0751 16.0751 16.5073 16.5073 18.6268 18.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4215 PWs) bands (ev): -65.2295 -65.2295 -65.2045 -65.2045 -35.8547 -35.8547 -35.7916 -35.7916 -32.0247 -32.0247 -31.9314 -31.9314 -31.8998 -31.8998 -31.8319 -31.8319 -9.2348 -9.2348 -9.2196 -9.2196 -9.1878 -9.1878 -9.1805 -9.1805 -8.1994 -8.1994 -8.1949 -8.1949 -8.1829 -8.1829 -8.1642 -8.1642 -8.1360 -8.1360 -8.1343 -8.1343 4.0129 4.0129 6.2652 6.2652 9.0248 9.0248 9.2810 9.2810 9.4497 9.4497 9.6357 9.6357 10.3667 10.3667 10.5174 10.5174 10.6319 10.6319 11.2434 11.2434 11.8312 11.8312 12.1005 12.1005 12.2447 12.2447 13.0490 13.0490 13.8021 13.8021 14.8761 14.8761 16.5888 16.5888 17.9462 17.9462 17.9943 17.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 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 0.1563 ( 4207 PWs) bands (ev): -65.2271 -65.2271 -65.2069 -65.2069 -35.8484 -35.8484 -35.7973 -35.7973 -32.0070 -32.0070 -31.9284 -31.9284 -31.9029 -31.9029 -31.8510 -31.8510 -9.2334 -9.2334 -9.2213 -9.2213 -9.1868 -9.1868 -9.1809 -9.1809 -8.2001 -8.2001 -8.1907 -8.1907 -8.1848 -8.1848 -8.1662 -8.1662 -8.1359 -8.1359 -8.1337 -8.1337 4.1847 4.1847 6.0116 6.0116 8.9831 8.9831 9.2946 9.2946 9.4148 9.4148 9.7387 9.7387 10.3990 10.3990 10.5546 10.5546 10.9759 10.9759 11.1167 11.1167 11.5606 11.5606 11.7447 11.7447 12.4388 12.4388 13.6249 13.6249 13.8305 13.8305 14.4177 14.4177 16.8111 16.8111 17.1500 17.1500 18.2774 18.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 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 = 0.0000 0.3299 0.3125 ( 4199 PWs) bands (ev): -65.2209 -65.2209 -65.2131 -65.2131 -35.8320 -35.8320 -35.8126 -35.8126 -31.9600 -31.9600 -31.9205 -31.9205 -31.9108 -31.9108 -31.9004 -31.9004 -9.2298 -9.2298 -9.2252 -9.2252 -9.1846 -9.1846 -9.1822 -9.1822 -8.1978 -8.1978 -8.1926 -8.1926 -8.1802 -8.1802 -8.1721 -8.1721 -8.1347 -8.1347 -8.1336 -8.1336 4.6709 4.6709 5.3650 5.3650 8.9646 8.9646 9.2616 9.2616 9.7841 9.7841 10.1241 10.1241 10.2645 10.2645 10.6780 10.6780 10.8981 10.8981 11.0028 11.0028 11.1817 11.1817 11.2639 11.2639 12.7968 12.7968 13.3694 13.3694 14.6508 14.6508 14.9432 14.9432 15.8047 15.8047 16.2643 16.2643 18.2123 18.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4208 PWs) bands (ev): -65.2294 -65.2294 -65.2045 -65.2045 -35.8548 -35.8548 -35.7918 -35.7918 -32.0248 -32.0248 -31.9318 -31.9318 -31.9002 -31.9002 -31.8320 -31.8320 -9.2297 -9.2297 -9.2241 -9.2241 -9.1847 -9.1847 -9.1809 -9.1809 -8.1971 -8.1971 -8.1954 -8.1954 -8.1768 -8.1768 -8.1708 -8.1708 -8.1343 -8.1343 -8.1300 -8.1300 4.9040 4.9040 5.7171 5.7171 8.3153 8.3153 9.2776 9.2776 9.4615 9.4615 9.9447 9.9447 10.7541 10.7541 11.0171 11.0171 11.1413 11.1413 11.3540 11.3540 11.6207 11.6207 12.0606 12.0606 12.0788 12.0788 12.2442 12.2442 12.5630 12.5630 13.8729 13.8729 16.0591 16.0591 17.9378 17.9378 18.3572 18.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 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 0.1563 ( 4213 PWs) bands (ev): -65.2271 -65.2271 -65.2069 -65.2069 -35.8485 -35.8485 -35.7975 -35.7975 -32.0071 -32.0071 -31.9288 -31.9288 -31.9032 -31.9032 -31.8512 -31.8512 -9.2293 -9.2293 -9.2249 -9.2249 -9.1841 -9.1841 -9.1810 -9.1810 -8.2003 -8.2003 -8.1895 -8.1895 -8.1803 -8.1803 -8.1702 -8.1702 -8.1345 -8.1345 -8.1300 -8.1300 5.0222 5.0222 5.7093 5.7093 8.3800 8.3800 9.4064 9.4064 9.5062 9.5062 9.6359 9.6359 10.7421 10.7421 10.8684 10.8684 11.1159 11.1159 11.2192 11.2192 11.5431 11.5431 11.5964 11.5964 12.0723 12.0723 12.2760 12.2760 13.0238 13.0238 14.3339 14.3339 16.6097 16.6097 16.9464 16.9464 17.8064 17.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9773 0.9773 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 0.3125 ( 4218 PWs) bands (ev): -65.2209 -65.2209 -65.2132 -65.2132 -35.8322 -35.8322 -35.8127 -35.8127 -31.9601 -31.9601 -31.9210 -31.9210 -31.9112 -31.9112 -31.9005 -31.9005 -9.2282 -9.2282 -9.2265 -9.2265 -9.1828 -9.1828 -9.1816 -9.1816 -8.1986 -8.1986 -8.1923 -8.1923 -8.1773 -8.1773 -8.1720 -8.1720 -8.1337 -8.1337 -8.1314 -8.1314 5.3142 5.3142 5.5977 5.5977 8.5299 8.5299 8.9056 8.9056 9.7790 9.7790 10.1207 10.1207 10.3386 10.3386 10.8108 10.8108 11.0033 11.0033 11.1241 11.1241 11.2431 11.2431 11.3185 11.3185 11.8070 11.8070 11.9616 11.9616 14.0800 14.0800 15.3397 15.3397 15.4458 15.4458 16.4801 16.4801 18.2335 18.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4215 PWs) bands (ev): -65.2295 -65.2295 -65.2045 -65.2045 -35.8547 -35.8547 -35.7916 -35.7916 -32.0247 -32.0247 -31.9312 -31.9312 -31.8997 -31.8997 -31.8319 -31.8319 -9.2363 -9.2363 -9.2184 -9.2184 -9.1891 -9.1891 -9.1800 -9.1800 -8.2010 -8.2010 -8.1945 -8.1945 -8.1844 -8.1844 -8.1618 -8.1618 -8.1366 -8.1366 -8.1358 -8.1358 3.8110 3.8110 6.4066 6.4066 9.1572 9.1572 9.2360 9.2360 9.2637 9.2637 9.7521 9.7521 10.2431 10.2431 10.3310 10.3310 10.6396 10.6396 11.2322 11.2322 12.0096 12.0096 12.1660 12.1660 12.2581 12.2581 13.1786 13.1786 14.0802 14.0802 16.1045 16.1045 16.4406 16.4406 16.8064 16.8064 19.0748 19.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 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 0.1563 ( 4211 PWs) bands (ev): -65.2271 -65.2271 -65.2069 -65.2069 -35.8483 -35.8483 -35.7973 -35.7973 -32.0070 -32.0070 -31.9282 -31.9282 -31.9027 -31.9027 -31.8510 -31.8510 -9.2346 -9.2346 -9.2202 -9.2202 -9.1881 -9.1881 -9.1806 -9.1806 -8.2004 -8.2004 -8.1913 -8.1913 -8.1860 -8.1860 -8.1645 -8.1645 -8.1363 -8.1363 -8.1354 -8.1354 3.9902 3.9902 6.0531 6.0531 8.9883 8.9883 9.3340 9.3340 9.4339 9.4339 9.9673 9.9673 10.1406 10.1406 10.5726 10.5726 10.8235 10.8235 11.0848 11.0848 11.6175 11.6175 11.7860 11.7860 12.7537 12.7537 13.4217 13.4217 14.2410 14.2410 15.4406 15.4406 15.6821 15.6821 17.6364 17.6364 18.7483 18.7483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3125 ( 4214 PWs) bands (ev): -65.2209 -65.2209 -65.2132 -65.2132 -35.8320 -35.8320 -35.8125 -35.8125 -31.9600 -31.9600 -31.9204 -31.9204 -31.9106 -31.9106 -31.9004 -31.9004 -9.2303 -9.2303 -9.2249 -9.2249 -9.1855 -9.1855 -9.1827 -9.1827 -8.1977 -8.1977 -8.1924 -8.1924 -8.1816 -8.1816 -8.1720 -8.1720 -8.1353 -8.1353 -8.1350 -8.1350 4.5044 4.5044 5.2679 5.2679 9.0918 9.0918 9.4517 9.4517 9.8337 9.8337 10.0809 10.0809 10.1486 10.1486 10.7075 10.7075 10.8768 10.8768 10.9530 10.9530 11.1846 11.1846 11.2611 11.2611 13.4848 13.4848 13.6866 13.6866 14.4169 14.4169 14.5693 14.5693 15.6440 15.6440 17.1015 17.1015 19.1112 19.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4218 PWs) bands (ev): -65.2295 -65.2295 -65.2045 -65.2045 -35.8548 -35.8548 -35.7917 -35.7917 -32.0248 -32.0248 -31.9317 -31.9317 -31.9001 -31.9001 -31.8320 -31.8320 -9.2317 -9.2317 -9.2225 -9.2225 -9.1848 -9.1848 -9.1814 -9.1814 -8.2003 -8.2003 -8.1921 -8.1921 -8.1809 -8.1809 -8.1669 -8.1669 -8.1343 -8.1343 -8.1319 -8.1319 4.5758 4.5758 5.9866 5.9866 8.6865 8.6865 9.2197 9.2197 9.4349 9.4349 9.9622 9.9622 10.4029 10.4029 10.5363 10.5363 11.0195 11.0195 11.3298 11.3298 11.4624 11.4624 12.0716 12.0716 12.1948 12.1948 12.3505 12.3505 13.3355 13.3355 14.9813 14.9813 15.8408 15.8408 16.6288 16.6288 18.3981 18.3981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1526 0.1526 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 0.1563 ( 4219 PWs) bands (ev): -65.2271 -65.2271 -65.2069 -65.2069 -35.8485 -35.8485 -35.7975 -35.7975 -32.0071 -32.0071 -31.9287 -31.9287 -31.9032 -31.9032 -31.8512 -31.8512 -9.2308 -9.2308 -9.2235 -9.2235 -9.1844 -9.1844 -9.1814 -9.1814 -8.2006 -8.2006 -8.1899 -8.1899 -8.1818 -8.1818 -8.1679 -8.1679 -8.1345 -8.1345 -8.1319 -8.1319 4.7190 4.7190 5.8933 5.8933 8.7927 8.7927 9.2240 9.2240 9.4279 9.4279 9.7939 9.7939 10.2582 10.2582 10.6520 10.6520 11.1138 11.1138 11.2961 11.2961 11.4998 11.4998 11.6694 11.6694 12.1131 12.1131 12.7654 12.7654 13.2167 13.2167 14.7633 14.7633 15.4785 15.4785 17.1518 17.1518 18.8147 18.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.3125 ( 4202 PWs) bands (ev): -65.2208 -65.2208 -65.2132 -65.2132 -35.8322 -35.8322 -35.8127 -35.8127 -31.9601 -31.9601 -31.9209 -31.9209 -31.9111 -31.9111 -31.9005 -31.9005 -9.2287 -9.2287 -9.2258 -9.2258 -9.1833 -9.1833 -9.1815 -9.1815 -8.1987 -8.1987 -8.1913 -8.1913 -8.1789 -8.1789 -8.1710 -8.1710 -8.1338 -8.1338 -8.1324 -8.1324 5.1021 5.1021 5.5708 5.5708 8.8487 8.8487 8.9917 8.9917 9.7907 9.7907 10.0265 10.0265 10.1907 10.1907 10.7613 10.7613 10.9378 10.9378 11.0892 11.0892 11.2201 11.2201 11.3250 11.3250 12.2065 12.2065 12.6622 12.6622 13.3375 13.3375 14.1379 14.1379 16.2237 16.2237 17.7338 17.7338 18.7689 18.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 ( 4196 PWs) bands (ev): -65.2294 -65.2294 -65.2045 -65.2045 -35.8548 -35.8548 -35.7918 -35.7918 -32.0248 -32.0248 -31.9320 -31.9320 -31.9003 -31.9003 -31.8321 -31.8321 -9.2282 -9.2282 -9.2255 -9.2255 -9.1839 -9.1839 -9.1807 -9.1807 -8.2003 -8.2003 -8.1920 -8.1920 -8.1783 -8.1783 -8.1683 -8.1683 -8.1335 -8.1335 -8.1296 -8.1296 5.3654 5.3654 5.4791 5.4791 8.1889 8.1889 9.1698 9.1698 9.3630 9.3630 10.0763 10.0763 10.5219 10.5219 10.8666 10.8666 10.9589 10.9589 11.5909 11.5909 11.9393 11.9393 12.0660 12.0660 12.1560 12.1560 12.2307 12.2307 12.3855 12.3855 14.2344 14.2344 15.4513 15.4513 16.6701 16.6701 18.1891 18.1891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1563 ( 4209 PWs) bands (ev): -65.2271 -65.2271 -65.2069 -65.2069 -35.8485 -35.8485 -35.7975 -35.7975 -32.0071 -32.0071 -31.9290 -31.9290 -31.9033 -31.9033 -31.8512 -31.8512 -9.2283 -9.2283 -9.2257 -9.2257 -9.1834 -9.1834 -9.1808 -9.1808 -8.2010 -8.2010 -8.1892 -8.1892 -8.1799 -8.1799 -8.1688 -8.1688 -8.1337 -8.1337 -8.1301 -8.1301 5.4267 5.4267 5.5333 5.5333 8.3064 8.3064 9.2005 9.2005 9.4846 9.4846 9.8790 9.8790 10.5015 10.5015 10.7955 10.7955 11.0055 11.0055 11.4043 11.4043 11.5492 11.5492 11.8624 11.8624 12.0396 12.0396 12.1193 12.1193 12.5050 12.5050 15.0364 15.0364 15.1056 15.1056 16.7553 16.7553 18.7863 18.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3125 ( 4211 PWs) bands (ev): -65.2208 -65.2208 -65.2132 -65.2132 -35.8322 -35.8322 -35.8128 -35.8128 -31.9601 -31.9601 -31.9211 -31.9211 -31.9113 -31.9113 -31.9005 -31.9005 -9.2278 -9.2278 -9.2263 -9.2263 -9.1829 -9.1829 -9.1808 -9.1808 -8.1992 -8.1992 -8.1903 -8.1903 -8.1785 -8.1785 -8.1702 -8.1702 -8.1336 -8.1336 -8.1314 -8.1314 5.5526 5.5526 5.6055 5.6055 8.5672 8.5672 8.9564 8.9564 9.8356 9.8356 9.9313 9.9313 10.3178 10.3178 10.8112 10.8112 10.9463 10.9463 11.0774 11.0774 11.2212 11.2212 11.4149 11.4149 11.7609 11.7609 11.8208 11.8208 13.1365 13.1365 13.9935 13.9935 16.6064 16.6064 17.9029 17.9029 18.6119 18.6119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4194 PWs) bands (ev): -65.2294 -65.2294 -65.2045 -65.2045 -35.8549 -35.8549 -35.7919 -35.7919 -32.0248 -32.0248 -31.9320 -31.9320 -31.9004 -31.9004 -31.8321 -31.8321 -9.2288 -9.2288 -9.2250 -9.2250 -9.1827 -9.1827 -9.1814 -9.1814 -8.2022 -8.2022 -8.1903 -8.1903 -8.1799 -8.1799 -8.1654 -8.1654 -8.1325 -8.1325 -8.1308 -8.1308 5.2890 5.2890 5.7324 5.7324 8.2640 8.2640 9.0922 9.0922 9.1311 9.1311 10.1157 10.1157 10.3066 10.3066 10.5180 10.5180 10.9823 10.9823 11.4711 11.4711 11.8807 11.8807 12.0700 12.0700 12.2298 12.2298 12.5561 12.5561 13.2449 13.2449 14.5134 14.5134 15.0941 15.0941 15.2622 15.2622 17.8382 17.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 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 0.1563 ( 4211 PWs) bands (ev): -65.2271 -65.2271 -65.2069 -65.2069 -35.8485 -35.8485 -35.7976 -35.7976 -32.0071 -32.0071 -31.9290 -31.9290 -31.9034 -31.9034 -31.8512 -31.8512 -9.2287 -9.2287 -9.2253 -9.2253 -9.1830 -9.1830 -9.1809 -9.1809 -8.2016 -8.2016 -8.1893 -8.1893 -8.1801 -8.1801 -8.1668 -8.1668 -8.1328 -8.1328 -8.1313 -8.1313 5.3679 5.3679 5.7358 5.7358 8.5005 8.5005 9.1050 9.1050 9.1488 9.1488 10.1511 10.1511 10.2709 10.2709 10.4615 10.4615 11.0117 11.0117 11.3824 11.3824 11.5841 11.5841 11.9845 11.9845 12.0674 12.0674 12.3091 12.3091 12.9189 12.9189 13.6757 13.6757 15.7309 15.7309 16.5856 16.5856 18.8534 18.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7907 0.7907 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 0.3125 ( 4199 PWs) bands (ev): -65.2208 -65.2208 -65.2131 -65.2131 -35.8322 -35.8322 -35.8128 -35.8128 -31.9601 -31.9601 -31.9211 -31.9211 -31.9113 -31.9113 -31.9006 -31.9006 -9.2279 -9.2279 -9.2257 -9.2257 -9.1830 -9.1830 -9.1802 -9.1802 -8.1996 -8.1996 -8.1882 -8.1882 -8.1800 -8.1800 -8.1687 -8.1687 -8.1336 -8.1336 -8.1318 -8.1318 5.5472 5.5472 5.6955 5.6955 8.8881 8.8881 9.0103 9.0103 9.5161 9.5161 10.0960 10.0960 10.2342 10.2342 10.6807 10.6807 10.8006 10.8006 11.0440 11.0440 11.1760 11.1760 11.3738 11.3738 11.9973 11.9973 12.2290 12.2290 12.5781 12.5781 12.9837 12.9837 17.4148 17.4148 18.2639 18.2639 20.1876 20.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3272 ev ! total energy = -778.86182378 Ry Harris-Foulkes estimate = -778.86182378 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -310.09210049 Ry hartree contribution = 191.14956568 Ry xc contribution = -155.40941810 Ry ewald contribution = -504.50975727 Ry smearing contrib. (-TS) = -0.00011360 Ry convergence has been achieved in 9 iterations Writing output data file SnRh.save init_run : 1.68s CPU 1.76s WALL ( 1 calls) electrons : 34.83s CPU 35.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.97s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 29.28s CPU 29.72s WALL ( 9 calls) sum_band : 4.77s CPU 4.80s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.76s CPU 0.79s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 456 calls) cegterg : 28.22s CPU 28.56s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.96s WALL ( 216 calls) addusdens : 0.49s CPU 0.50s WALL ( 9 calls) Called by *egterg: h_psi : 17.27s CPU 17.51s WALL ( 879 calls) s_psi : 1.26s CPU 1.28s WALL ( 879 calls) g_psi : 0.03s CPU 0.04s WALL ( 639 calls) cdiaghg : 7.54s CPU 7.63s WALL ( 855 calls) cegterg:over : 1.02s CPU 1.03s WALL ( 639 calls) cegterg:upda : 0.83s CPU 0.79s WALL ( 639 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 216 calls) cdiaghg:chol : 0.46s CPU 0.44s WALL ( 855 calls) cdiaghg:inve : 0.29s CPU 0.28s WALL ( 855 calls) cdiaghg:para : 0.53s CPU 0.52s WALL ( 1710 calls) Called by h_psi: h_psi:vloc : 14.63s CPU 14.90s WALL ( 879 calls) h_psi:vnl : 2.56s CPU 2.55s WALL ( 879 calls) add_vuspsi : 1.34s CPU 1.32s WALL ( 879 calls) General routines calbec : 1.60s CPU 1.60s WALL ( 1095 calls) fft : 0.08s CPU 0.08s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 16.36s CPU 16.54s WALL ( 204904 calls) interpolate : 0.04s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 6.46s CPU 6.37s WALL ( 205274 calls) PWSCF : 39.84s CPU 42.01s WALL This run was terminated on: 21:10:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=