Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:34 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 49 22 6 2251 658 104 Max 50 23 7 2258 677 109 Sum 1789 805 241 81187 23961 3805 bravais-lattice index = 14 lattice parameter (alat) = 7.7535 a.u. unit-cell volume = 534.0354 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 7.753546 celldm(2)= 1.000000 celldm(3)= 1.322934 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 1.322934 ) 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 0.755895 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 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 ) ( -0.6614672 ) 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 ) ( 0.6614672 ) 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 ) ( -0.6614672 ) 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 ) ( -0.6614672 ) 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 ) ( 0.6614672 ) 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 ) ( 0.6614672 ) 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 ) ( 0.6614672 ) 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 ) ( -0.6614672 ) 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 ) ( 0.6614672 ) 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 ) ( 0.6614672 ) 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 ) ( -0.6614672 ) 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 ) ( -0.6614672 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1511791), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3023581), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1511791), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3023581), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1511791), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3023581), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1511791), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3023581), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1511791), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3023581), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1511791), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3023581), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1511791), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3023581), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1511791), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3023581), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1511791), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3023581), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1511791), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3023581), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 81187 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 23961 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 180, 58) NL pseudopotentials 0.19 Mb ( 90, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2251) G-vector shells 0.01 Mb ( 1045) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 180, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 47.99746, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 5.1 total cpu time spent up to now is 10.9 secs total energy = -456.28593933 Ry Harris-Foulkes estimate = -456.37079811 Ry estimated scf accuracy < 0.15152232 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.3 secs total energy = -456.28702232 Ry Harris-Foulkes estimate = -456.37440344 Ry estimated scf accuracy < 0.17120546 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -456.33022394 Ry Harris-Foulkes estimate = -456.33414019 Ry estimated scf accuracy < 0.01032713 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 2.7 total cpu time spent up to now is 20.2 secs total energy = -456.33256747 Ry Harris-Foulkes estimate = -456.33260498 Ry estimated scf accuracy < 0.00014394 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 4.4 total cpu time spent up to now is 25.0 secs total energy = -456.33264590 Ry Harris-Foulkes estimate = -456.33266865 Ry estimated scf accuracy < 0.00005376 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 27.7 secs total energy = -456.33264995 Ry Harris-Foulkes estimate = -456.33265156 Ry estimated scf accuracy < 0.00000299 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 31.6 secs total energy = -456.33265132 Ry Harris-Foulkes estimate = -456.33265157 Ry estimated scf accuracy < 0.00000058 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.3 secs total energy = -456.33265133 Ry Harris-Foulkes estimate = -456.33265137 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 3.4 total cpu time spent up to now is 37.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2993 PWs) bands (ev): -7.6697 -7.6697 -7.6578 -7.6578 -7.6247 -7.6247 -7.6206 -7.6206 -6.6640 -6.6640 -6.6244 -6.6244 -6.6218 -6.6218 -6.6057 -6.6057 -6.5988 -6.5988 -6.5736 -6.5736 3.0207 3.0207 8.0285 8.0285 8.2018 8.2018 8.5779 8.5779 8.8864 8.8864 8.9585 8.9585 9.9418 9.9418 10.3597 10.3597 10.9303 10.9303 11.6760 11.6760 12.3090 12.3090 12.8628 12.8628 15.6560 15.6560 15.8106 15.8106 16.7532 16.7532 18.2816 18.2816 19.4198 19.4198 19.7572 19.7572 19.9411 19.9411 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 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 0.1512 ( 3023 PWs) bands (ev): -7.6648 -7.6648 -7.6547 -7.6547 -7.6278 -7.6278 -7.6251 -7.6251 -6.6555 -6.6555 -6.6261 -6.6261 -6.6240 -6.6240 -6.6030 -6.6030 -6.5975 -6.5975 -6.5823 -6.5823 3.2566 3.2566 6.4619 6.4619 8.8561 8.8561 9.0340 9.0340 9.0895 9.0895 9.7310 9.7310 9.9893 9.9893 10.5327 10.5327 10.8596 10.8596 11.3478 11.3478 11.9611 11.9611 12.4161 12.4161 15.2006 15.2006 16.2724 16.2724 17.3136 17.3136 18.2750 18.2750 18.8821 18.8821 19.6621 19.6621 19.6969 19.6969 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 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 0.3024 ( 3016 PWs) bands (ev): -7.6522 -7.6522 -7.6464 -7.6464 -7.6370 -7.6370 -7.6362 -7.6362 -6.6331 -6.6331 -6.6281 -6.6281 -6.6273 -6.6273 -6.6052 -6.6052 -6.5985 -6.5985 -6.5965 -6.5965 3.9444 3.9444 5.0350 5.0350 9.4221 9.4221 9.5347 9.5347 9.5678 9.5678 9.8571 9.8571 10.3361 10.3361 10.5900 10.5900 10.9927 10.9927 11.0161 11.0161 11.4394 11.4394 11.6080 11.6080 15.0302 15.0302 16.3612 16.3612 17.6680 17.6680 18.3980 18.3980 18.8724 18.8724 19.2675 19.2675 20.1061 20.1061 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 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 0.1443-0.0000 ( 3011 PWs) bands (ev): -7.6663 -7.6663 -7.6538 -7.6538 -7.6265 -7.6265 -7.6231 -7.6231 -6.6594 -6.6594 -6.6238 -6.6238 -6.6190 -6.6190 -6.6037 -6.6037 -6.5974 -6.5974 -6.5785 -6.5785 3.2299 3.2299 7.5106 7.5106 8.4364 8.4364 8.5590 8.5590 8.9640 8.9640 9.5259 9.5259 9.9221 9.9221 10.3268 10.3268 10.8860 10.8860 11.6371 11.6371 12.2924 12.2924 12.8356 12.8356 14.6979 14.6979 15.6727 15.6727 15.8936 15.8936 17.8685 17.8685 19.3426 19.3426 19.9079 19.9079 20.0368 20.0368 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 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 = 0.0000 0.1443 0.1512 ( 3014 PWs) bands (ev): -7.6630 -7.6630 -7.6502 -7.6502 -7.6318 -7.6318 -7.6243 -7.6243 -6.6527 -6.6527 -6.6248 -6.6248 -6.6214 -6.6214 -6.6016 -6.6016 -6.5966 -6.5966 -6.5847 -6.5847 3.4632 3.4632 6.5127 6.5127 8.7869 8.7869 8.8433 8.8433 9.1149 9.1149 9.8928 9.8928 10.1800 10.1800 10.5123 10.5123 10.8426 10.8426 11.3265 11.3265 11.9378 11.9378 12.3706 12.3706 15.0936 15.0936 15.4126 15.4126 16.4321 16.4321 17.8291 17.8291 18.7328 18.7328 19.5121 19.5121 20.0784 20.0784 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 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 0.1443 0.3024 ( 3004 PWs) bands (ev): -7.6542 -7.6542 -7.6427 -7.6427 -7.6410 -7.6410 -7.6310 -7.6310 -6.6366 -6.6366 -6.6273 -6.6273 -6.6223 -6.6223 -6.6082 -6.6082 -6.5952 -6.5952 -6.5922 -6.5922 4.1395 4.1395 5.1956 5.1956 9.2506 9.2506 9.5083 9.5083 9.5631 9.5631 9.7924 9.7924 10.3989 10.3989 10.4394 10.4394 10.9329 10.9329 11.1093 11.1093 11.4412 11.4412 11.5886 11.5886 15.2248 15.2248 16.1693 16.1693 16.9045 16.9045 17.5954 17.5954 17.9004 17.9004 18.6960 18.6960 20.0684 20.0684 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 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 0.2887-0.0000 ( 2983 PWs) bands (ev): -7.6587 -7.6587 -7.6441 -7.6441 -7.6311 -7.6311 -7.6285 -7.6285 -6.6489 -6.6489 -6.6244 -6.6244 -6.6117 -6.6117 -6.6033 -6.6033 -6.5933 -6.5933 -6.5837 -6.5837 3.8395 3.8395 6.8914 6.8914 8.4545 8.4545 8.8738 8.8738 9.2222 9.2222 9.5738 9.5738 10.3398 10.3398 10.4830 10.4830 10.9270 10.9270 11.6394 11.6394 12.1896 12.1896 12.7205 12.7205 13.0454 13.0454 14.6628 14.6628 15.1980 15.1980 17.0976 17.0976 18.4733 18.4733 19.6597 19.6597 20.2226 20.2226 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1512 ( 3001 PWs) bands (ev): -7.6576 -7.6576 -7.6415 -7.6415 -7.6369 -7.6369 -7.6261 -7.6261 -6.6460 -6.6460 -6.6245 -6.6245 -6.6143 -6.6143 -6.6023 -6.6023 -6.5948 -6.5948 -6.5833 -6.5833 4.0630 4.0630 6.5220 6.5220 8.7327 8.7327 8.8130 8.8130 9.1630 9.1630 9.6418 9.6418 10.3982 10.3982 10.5114 10.5114 11.1638 11.1638 11.4098 11.4098 11.8633 11.8633 12.2448 12.2448 13.5038 13.5038 15.1730 15.1730 15.3714 15.3714 16.2838 16.2838 18.8415 18.8415 19.2524 19.2524 19.6281 19.6281 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 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 0.2887 0.3024 ( 3015 PWs) bands (ev): -7.6535 -7.6535 -7.6464 -7.6464 -7.6337 -7.6337 -7.6279 -7.6279 -6.6381 -6.6381 -6.6287 -6.6287 -6.6149 -6.6149 -6.6083 -6.6083 -6.5902 -6.5902 -6.5849 -6.5849 4.6948 4.6948 5.6126 5.6126 8.9283 8.9283 9.2329 9.2329 9.5675 9.5675 9.6716 9.6716 10.2961 10.2961 10.4941 10.4941 10.9369 10.9369 11.1393 11.1393 11.5047 11.5047 11.5757 11.5757 14.2057 14.2057 15.0855 15.0855 16.2866 16.2866 16.5393 16.5393 17.7912 17.7912 18.0561 18.0561 19.5961 19.5962 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 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 0.4330-0.0000 ( 3001 PWs) bands (ev): -7.6503 -7.6503 -7.6410 -7.6410 -7.6358 -7.6358 -7.6283 -7.6283 -6.6383 -6.6383 -6.6275 -6.6275 -6.6152 -6.6152 -6.6019 -6.6019 -6.5847 -6.5847 -6.5802 -6.5802 4.7598 4.7598 6.4653 6.4653 8.0041 8.0041 8.8809 8.8809 9.2031 9.2031 9.7920 9.7920 10.6020 10.6020 10.8464 10.8464 11.3514 11.3514 11.7549 11.7549 12.0222 12.0222 12.4101 12.4101 12.8062 12.8062 13.5262 13.5262 14.0195 14.0195 16.1490 16.1490 17.5044 17.5044 19.5929 19.5929 20.5013 20.5014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1512 ( 2987 PWs) bands (ev): -7.6508 -7.6508 -7.6431 -7.6431 -7.6338 -7.6338 -7.6273 -7.6273 -6.6402 -6.6402 -6.6257 -6.6257 -6.6106 -6.6106 -6.6042 -6.6042 -6.5918 -6.5918 -6.5756 -6.5756 4.9598 4.9598 6.3939 6.3939 8.2100 8.2100 8.9989 8.9989 9.2429 9.2429 9.4721 9.4721 10.5826 10.5826 10.7169 10.7169 11.2506 11.2506 11.7206 11.7206 11.8514 11.8514 12.0402 12.0402 12.6492 12.6492 13.7748 13.7748 14.4176 14.4176 16.0843 16.0843 18.2491 18.2491 18.9255 18.9255 19.4077 19.4077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3024 ( 2999 PWs) bands (ev): -7.6502 -7.6502 -7.6472 -7.6472 -7.6297 -7.6297 -7.6271 -7.6271 -6.6374 -6.6374 -6.6292 -6.6292 -6.6092 -6.6092 -6.6074 -6.6074 -6.5872 -6.5872 -6.5778 -6.5778 5.4783 5.4783 6.0635 6.0635 8.5630 8.5630 8.7940 8.7940 9.5348 9.5348 9.6718 9.6718 10.3847 10.3847 10.5738 10.5738 10.9335 10.9335 11.1345 11.1345 11.6233 11.6233 11.6622 11.6622 12.7650 12.7650 13.2373 13.2373 15.7104 15.7104 17.0585 17.0585 17.2715 17.2715 18.3298 18.3298 19.5079 19.5079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3014 PWs) bands (ev): -7.6446 -7.6446 -7.6427 -7.6427 -7.6408 -7.6408 -7.6244 -7.6244 -6.6313 -6.6313 -6.6295 -6.6295 -6.6239 -6.6239 -6.5969 -6.5969 -6.5803 -6.5803 -6.5787 -6.5787 5.4669 5.4669 6.2455 6.2455 7.4404 7.4404 8.8504 8.8504 9.0740 9.0740 9.8403 9.8403 10.6552 10.6552 11.3805 11.3805 11.5553 11.5553 12.2152 12.2152 12.3418 12.3418 12.3936 12.3936 12.5982 12.5982 12.8292 12.8292 13.0332 13.0332 15.6365 15.6365 17.2551 17.2551 19.7490 19.7490 20.0693 20.0693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1512 ( 2994 PWs) bands (ev): -7.6476 -7.6476 -7.6438 -7.6438 -7.6358 -7.6358 -7.6248 -7.6248 -6.6387 -6.6387 -6.6245 -6.6245 -6.6159 -6.6159 -6.5980 -6.5980 -6.5919 -6.5919 -6.5718 -6.5718 5.6364 5.6364 6.2622 6.2622 7.6232 7.6232 8.9966 8.9966 9.2089 9.2089 9.6032 9.6032 10.6435 10.6435 11.2243 11.2243 11.3484 11.3484 11.7134 11.7134 11.9080 11.9080 12.1183 12.1183 12.4148 12.4148 12.5818 12.5818 14.0341 14.0341 16.3315 16.3315 17.7980 17.7980 18.7669 18.7669 19.4807 19.4807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3024 ( 2988 PWs) bands (ev): -7.6485 -7.6485 -7.6465 -7.6465 -7.6299 -7.6299 -7.6263 -7.6263 -6.6370 -6.6370 -6.6286 -6.6286 -6.6089 -6.6089 -6.6059 -6.6059 -6.5861 -6.5861 -6.5748 -6.5748 5.9952 5.9952 6.2310 6.2310 8.1229 8.1229 8.8078 8.8078 9.5188 9.5188 9.6712 9.6712 10.4818 10.4818 10.6508 10.6508 10.9720 10.9720 11.0788 11.0788 11.7315 11.7315 11.8869 11.8869 12.1799 12.1799 12.2101 12.2101 15.3942 15.3942 16.9602 16.9603 17.5381 17.5381 18.3633 18.3633 19.6380 19.6381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3013 PWs) bands (ev): -7.6609 -7.6609 -7.6467 -7.6467 -7.6301 -7.6301 -7.6268 -7.6268 -6.6521 -6.6521 -6.6218 -6.6218 -6.6163 -6.6163 -6.6026 -6.6026 -6.5933 -6.5933 -6.5840 -6.5840 3.6406 3.6406 7.0439 7.0439 8.5004 8.5004 8.7986 8.7986 9.0782 9.0782 9.6623 9.6623 10.2693 10.2693 10.3801 10.3801 10.8481 10.8481 11.6354 11.6354 12.2379 12.2379 12.7781 12.7781 13.3867 13.3867 14.8117 14.8117 15.4088 15.4088 18.0935 18.0935 18.7360 18.7360 19.0455 19.0455 20.1653 20.1653 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 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 = 0.1250 0.2165 0.1512 ( 3008 PWs) bands (ev): -7.6593 -7.6593 -7.6434 -7.6434 -7.6361 -7.6361 -7.6253 -7.6253 -6.6479 -6.6479 -6.6229 -6.6229 -6.6185 -6.6185 -6.6015 -6.6015 -6.5932 -6.5932 -6.5862 -6.5862 3.8676 3.8676 6.5364 6.5364 8.7486 8.7486 8.8018 8.8018 9.1328 9.1328 9.7712 9.7712 10.3430 10.3430 10.4942 10.4942 11.0559 11.0559 11.3707 11.3707 11.8883 11.8883 12.2851 12.2851 13.9869 13.9869 14.9465 14.9465 15.6977 15.6977 17.4070 17.4070 17.7128 17.7128 19.8681 19.8681 20.0387 20.0387 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 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 = 0.1250 0.2165 0.3024 ( 3012 PWs) bands (ev): -7.6541 -7.6541 -7.6456 -7.6456 -7.6357 -7.6357 -7.6284 -7.6284 -6.6380 -6.6380 -6.6282 -6.6282 -6.6170 -6.6170 -6.6078 -6.6078 -6.5917 -6.5917 -6.5873 -6.5873 4.5157 4.5157 5.4852 5.4852 9.0225 9.0225 9.3834 9.3834 9.5118 9.5118 9.7420 9.7420 10.2341 10.2341 10.4911 10.4911 10.9483 10.9483 11.1384 11.1384 11.4814 11.4814 11.5758 11.5758 14.9413 14.9413 15.3592 15.3592 16.1397 16.1397 16.5924 16.5924 17.1409 17.1409 18.7892 18.7892 20.4781 20.4782 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 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 = 0.1250 0.3608-0.0000 ( 2997 PWs) bands (ev): -7.6537 -7.6537 -7.6385 -7.6385 -7.6346 -7.6346 -7.6306 -7.6306 -6.6433 -6.6433 -6.6227 -6.6227 -6.6130 -6.6130 -6.6049 -6.6049 -6.5875 -6.5875 -6.5817 -6.5817 4.4209 4.4209 6.6016 6.6016 8.2598 8.2598 8.8677 8.8677 9.3780 9.3780 9.7156 9.7156 10.4951 10.4951 10.5088 10.5088 11.3082 11.3082 11.7386 11.7386 11.8439 11.8439 12.4267 12.4267 12.7905 12.7905 13.7183 13.7183 14.7103 14.7103 17.2388 17.2388 17.8540 17.8540 18.7873 18.7873 19.3353 19.3353 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1512 ( 3007 PWs) bands (ev): -7.6532 -7.6532 -7.6412 -7.6412 -7.6344 -7.6344 -7.6281 -7.6281 -6.6420 -6.6420 -6.6243 -6.6243 -6.6123 -6.6123 -6.6039 -6.6039 -6.5901 -6.5901 -6.5807 -6.5807 4.6302 4.6302 6.4528 6.4528 8.5102 8.5102 8.9632 8.9632 9.2021 9.2021 9.5917 9.5917 10.2886 10.2886 10.6057 10.6057 11.2588 11.2588 11.6812 11.6812 11.8162 11.8162 12.0934 12.0934 12.8323 12.8323 14.1774 14.1774 14.7904 14.7904 16.4507 16.4507 17.3591 17.3591 19.1301 19.1301 20.3538 20.3538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3024 ( 3000 PWs) bands (ev): -7.6512 -7.6512 -7.6469 -7.6469 -7.6305 -7.6305 -7.6276 -7.6276 -6.6380 -6.6380 -6.6283 -6.6283 -6.6109 -6.6109 -6.6055 -6.6055 -6.5888 -6.5888 -6.5818 -6.5818 5.1967 5.1967 5.9231 5.9231 8.8358 8.8358 8.9282 8.9282 9.4782 9.4782 9.7215 9.7215 10.1438 10.1438 10.5718 10.5718 10.9504 10.9504 11.1433 11.1433 11.5907 11.5907 11.6182 11.6182 13.3711 13.3711 14.1580 14.1580 15.0139 15.0139 16.0652 16.0652 17.5407 17.5407 19.4999 19.4999 20.2472 20.2472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3014 PWs) bands (ev): -7.6487 -7.6487 -7.6411 -7.6411 -7.6365 -7.6365 -7.6263 -7.6263 -6.6380 -6.6380 -6.6247 -6.6247 -6.6199 -6.6199 -6.5978 -6.5978 -6.5819 -6.5819 -6.5782 -6.5782 5.3795 5.3795 6.3165 6.3165 7.6109 7.6109 8.8198 8.8198 9.0933 9.0933 9.9411 9.9411 10.5904 10.5904 11.0279 11.0279 11.1839 11.1839 11.9716 11.9716 12.3450 12.3450 12.4279 12.4279 12.6984 12.6984 12.9951 12.9951 13.5796 13.5796 16.2644 16.2644 17.1255 17.1255 18.8565 18.8565 19.0470 19.0470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1512 ( 2991 PWs) bands (ev): -7.6490 -7.6490 -7.6427 -7.6427 -7.6340 -7.6340 -7.6263 -7.6263 -6.6396 -6.6396 -6.6243 -6.6243 -6.6137 -6.6137 -6.5985 -6.5985 -6.5903 -6.5903 -6.5745 -6.5745 5.5481 5.5481 6.3155 6.3155 7.8183 7.8183 8.9409 8.9409 9.1901 9.1901 9.7393 9.7393 10.5711 10.5711 10.7914 10.7914 11.1723 11.1723 11.7040 11.7040 11.9346 11.9346 12.1152 12.1152 12.5496 12.5496 13.2526 13.2526 13.6433 13.6433 16.7285 16.7285 17.1391 17.1391 18.1349 18.1349 20.4004 20.4004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3024 ( 2986 PWs) bands (ev): -7.6484 -7.6484 -7.6456 -7.6456 -7.6300 -7.6300 -7.6269 -7.6269 -6.6378 -6.6378 -6.6261 -6.6261 -6.6088 -6.6088 -6.6030 -6.6030 -6.5881 -6.5881 -6.5777 -6.5777 5.9254 5.9254 6.2285 6.2285 8.3332 8.3332 8.8800 8.8800 9.4710 9.4710 9.6856 9.6856 10.2998 10.2998 10.6083 10.6083 10.9108 10.9108 11.0885 11.0885 11.5856 11.5856 11.7764 11.7764 12.4540 12.4540 12.7341 12.7341 14.6089 14.6089 15.7468 15.7468 18.3598 18.3598 19.6041 19.6041 20.1619 20.1619 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 0.2895 0.2895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2991 PWs) bands (ev): -7.6509 -7.6509 -7.6396 -7.6396 -7.6323 -7.6323 -7.6299 -7.6299 -6.6411 -6.6411 -6.6228 -6.6228 -6.6164 -6.6164 -6.5991 -6.5991 -6.5831 -6.5831 -6.5780 -6.5780 5.3078 5.3078 6.3722 6.3722 7.7952 7.7952 8.7898 8.7898 9.1492 9.1492 10.1695 10.1695 10.3402 10.3402 10.6809 10.6809 10.9099 10.9099 11.9336 11.9336 12.2642 12.2642 12.3728 12.3728 12.7975 12.7975 13.0726 13.0726 14.3293 14.3293 16.7644 16.7644 17.3433 17.3433 17.4989 17.4989 18.3443 18.3443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1512 ( 2999 PWs) bands (ev): -7.6501 -7.6501 -7.6416 -7.6415 -7.6316 -7.6316 -7.6287 -7.6287 -6.6406 -6.6406 -6.6233 -6.6233 -6.6121 -6.6121 -6.6004 -6.6004 -6.5855 -6.5855 -6.5792 -6.5792 5.4761 5.4761 6.3545 6.3545 8.0362 8.0362 8.9092 8.9092 9.1702 9.1702 9.9923 9.9923 10.1779 10.1779 10.6614 10.6614 10.9605 10.9605 11.7145 11.7145 11.9412 11.9412 12.1790 12.1790 12.5839 12.5839 13.3524 13.3524 14.1761 14.1761 15.7271 15.7271 17.1400 17.1400 18.9165 18.9165 19.9926 19.9926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3024 ( 2991 PWs) bands (ev): -7.6482 -7.6482 -7.6447 -7.6447 -7.6302 -7.6302 -7.6275 -7.6275 -6.6383 -6.6383 -6.6243 -6.6243 -6.6069 -6.6069 -6.6011 -6.6011 -6.5894 -6.5894 -6.5818 -6.5818 5.8667 5.8667 6.2196 6.2196 8.5916 8.5916 8.9857 8.9857 9.3223 9.3223 9.7705 9.7705 10.0587 10.0587 10.5729 10.5729 10.8685 10.8685 11.0830 11.0830 11.5246 11.5246 11.7305 11.7305 12.7693 12.7693 13.3626 13.3626 13.9755 13.9755 14.7540 14.7540 18.7116 18.7116 20.5425 20.5425 21.3305 21.3305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2996 PWs) bands (ev): -7.6513 -7.6513 -7.6396 -7.6396 -7.6326 -7.6326 -7.6273 -7.6273 -6.6413 -6.6413 -6.6232 -6.6232 -6.6180 -6.6180 -6.5942 -6.5942 -6.5811 -6.5811 -6.5773 -6.5773 6.0375 6.0375 6.2520 6.2520 7.2659 7.2659 8.7544 8.7544 8.9979 8.9979 10.0037 10.0037 10.2312 10.2312 10.9306 10.9306 11.0608 11.0608 12.0903 12.0903 12.1526 12.1526 12.3412 12.3412 12.8776 12.8776 13.2174 13.2174 14.3104 14.3104 15.9689 15.9689 16.6829 16.6829 17.4444 17.4444 18.1932 18.1932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1512 ( 2988 PWs) bands (ev): -7.6500 -7.6500 -7.6401 -7.6401 -7.6328 -7.6328 -7.6270 -7.6270 -6.6411 -6.6411 -6.6217 -6.6217 -6.6136 -6.6136 -6.5952 -6.5952 -6.5863 -6.5863 -6.5780 -6.5780 6.1184 6.1184 6.2851 6.2851 7.5741 7.5741 8.8433 8.8433 9.0763 9.0763 10.0446 10.0446 10.2083 10.2083 10.7770 10.7770 11.0387 11.0387 11.6874 11.6874 11.8582 11.8582 12.3306 12.3306 12.5950 12.5950 13.0153 13.0153 13.8005 13.8005 15.2673 15.2673 17.7119 17.7119 18.2070 18.2070 19.7047 19.7047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3024 ( 2986 PWs) bands (ev): -7.6474 -7.6474 -7.6415 -7.6415 -7.6326 -7.6326 -7.6268 -7.6268 -6.6383 -6.6383 -6.6216 -6.6216 -6.6057 -6.6057 -6.5967 -6.5967 -6.5921 -6.5921 -6.5826 -6.5826 6.2366 6.2366 6.3403 6.3403 8.4632 8.4632 8.9956 8.9956 9.2447 9.2447 9.8952 9.8952 10.2261 10.2261 10.4574 10.4574 10.7740 10.7740 10.9230 10.9230 11.3455 11.3455 11.7066 11.7066 12.7301 12.7301 13.0958 13.0958 13.5786 13.5786 14.3023 14.3023 19.7311 19.7311 20.1392 20.1392 21.4689 21.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.5967 ev ! total energy = -456.33265136 Ry Harris-Foulkes estimate = -456.33265137 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.68421311 Ry hartree contribution = 81.49393008 Ry xc contribution = -143.92212844 Ry ewald contribution = -323.22014758 Ry smearing contrib. (-TS) = -0.00009231 Ry convergence has been achieved in 9 iterations Writing output data file SnPt.save init_run : 1.20s CPU 1.28s WALL ( 1 calls) electrons : 33.84s CPU 34.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 0.95s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 28.04s CPU 28.57s WALL ( 10 calls) sum_band : 4.95s CPU 5.00s WALL ( 10 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 0.04s WALL ( 10 calls) newd : 0.83s CPU 0.86s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 630 calls) cegterg : 26.97s CPU 27.41s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.26s WALL ( 300 calls) addusdens : 0.63s CPU 0.63s WALL ( 10 calls) Called by *egterg: h_psi : 16.05s CPU 16.31s WALL ( 1303 calls) s_psi : 1.11s CPU 1.14s WALL ( 1303 calls) g_psi : 0.02s CPU 0.03s WALL ( 973 calls) cdiaghg : 8.34s CPU 8.34s WALL ( 1243 calls) cegterg:over : 0.73s CPU 0.80s WALL ( 973 calls) cegterg:upda : 0.62s CPU 0.62s WALL ( 973 calls) cegterg:last : 0.20s CPU 0.23s WALL ( 300 calls) cdiaghg:chol : 0.52s CPU 0.48s WALL ( 1243 calls) cdiaghg:inve : 0.30s CPU 0.30s WALL ( 1243 calls) cdiaghg:para : 0.52s CPU 0.51s WALL ( 2486 calls) Called by h_psi: h_psi:vloc : 13.54s CPU 13.77s WALL ( 1303 calls) h_psi:vnl : 2.44s CPU 2.50s WALL ( 1303 calls) add_vuspsi : 1.34s CPU 1.34s WALL ( 1303 calls) General routines calbec : 1.41s CPU 1.48s WALL ( 1603 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 14.94s CPU 15.10s WALL ( 230024 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 5.95s CPU 5.97s WALL ( 230408 calls) PWSCF : 38.10s CPU 40.25s WALL This run was terminated on: 21: 8:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=