Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:30:38 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 14 3242 3242 470 Max 53 53 15 3249 3249 479 Sum 1891 1891 511 116799 116799 16987 bravais-lattice index = 14 lattice parameter (alat) = 8.1315 a.u. unit-cell volume = 826.4044 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.131491 celldm(2)= 1.000000 celldm(3)= 1.774808 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 1.774808 ) 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 0.563441 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Li 3.00 6.94100 Li( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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 ) ( 0.8874041 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1878137), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1878137), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1878137), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1878137), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1878137), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1878137), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1878137), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 116799 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 840, 94) NL pseudopotentials 1.49 Mb ( 420, 232) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3247) G-vector shells 0.01 Mb ( 1434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.82 Mb ( 840, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.67 Mb ( 232, 2, 94) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 77.98767, renormalised to 78.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 3.9 total cpu time spent up to now is 19.5 secs total energy = -846.50227726 Ry Harris-Foulkes estimate = -846.69217275 Ry estimated scf accuracy < 0.26146776 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.7 total cpu time spent up to now is 26.6 secs total energy = -846.46270546 Ry Harris-Foulkes estimate = -846.82286265 Ry estimated scf accuracy < 0.93681790 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.1 total cpu time spent up to now is 33.3 secs total energy = -846.62601795 Ry Harris-Foulkes estimate = -846.63568810 Ry estimated scf accuracy < 0.02328544 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 2.9 total cpu time spent up to now is 40.2 secs total energy = -846.63089159 Ry Harris-Foulkes estimate = -846.63112200 Ry estimated scf accuracy < 0.00074087 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-07, avg # of iterations = 4.1 total cpu time spent up to now is 48.1 secs total energy = -846.63104864 Ry Harris-Foulkes estimate = -846.63105529 Ry estimated scf accuracy < 0.00002638 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 2.4 total cpu time spent up to now is 54.9 secs total energy = -846.63105418 Ry Harris-Foulkes estimate = -846.63105426 Ry estimated scf accuracy < 0.00000058 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-10, avg # of iterations = 3.1 total cpu time spent up to now is 61.8 secs total energy = -846.63105426 Ry Harris-Foulkes estimate = -846.63105429 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-11, avg # of iterations = 2.8 total cpu time spent up to now is 69.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14585 PWs) bands (ev): -35.6155 -35.6155 -35.6150 -35.6150 -11.4376 -11.4376 -11.4372 -11.4372 -11.4216 -11.4216 -11.4196 -11.4196 -10.4114 -10.4114 -10.4109 -10.4109 -10.3976 -10.3976 -10.3959 -10.3959 -10.3834 -10.3834 -10.3796 -10.3796 0.2964 0.2964 1.9464 1.9464 4.1008 4.1008 6.3284 6.3284 6.3317 6.3317 6.4103 6.4103 6.6445 6.6445 6.6478 6.6478 6.6818 6.6818 6.8953 6.8953 6.9010 6.9010 6.9664 6.9664 7.0478 7.0478 7.1075 7.1075 7.2775 7.2775 7.3287 7.3287 7.4314 7.4314 7.4586 7.4586 7.8134 7.8134 7.8464 7.8464 7.8593 7.8593 7.9489 7.9489 7.9803 7.9803 11.0201 11.0201 11.2518 11.2518 11.9376 11.9376 12.4887 12.4887 12.7938 12.7938 13.0059 13.0059 13.2619 13.2619 13.8294 13.8294 14.0452 14.0452 14.1573 14.1573 15.0581 15.0581 15.1655 15.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1878 ( 14596 PWs) bands (ev): -35.6154 -35.6154 -35.6152 -35.6152 -11.4375 -11.4375 -11.4373 -11.4373 -11.4210 -11.4210 -11.4201 -11.4201 -10.4113 -10.4113 -10.4110 -10.4110 -10.3970 -10.3970 -10.3962 -10.3962 -10.3825 -10.3825 -10.3806 -10.3806 0.5648 0.5648 1.3035 1.3035 4.9709 4.9709 6.0128 6.0128 6.4233 6.4233 6.4466 6.4466 6.6148 6.6148 6.6709 6.6709 6.8022 6.8022 6.8091 6.8091 6.8289 6.8289 6.8584 6.8584 6.8923 6.8923 7.0300 7.0300 7.4194 7.4194 7.4665 7.4665 7.4864 7.4864 7.5428 7.5428 7.8313 7.8313 7.8397 7.8397 7.8888 7.8888 7.9182 7.9182 8.1541 8.1541 9.5873 9.5873 11.3978 11.3978 11.6533 11.6533 12.3445 12.3445 12.6661 12.6661 12.9228 12.9228 13.3363 13.3363 13.8783 13.8783 13.8854 13.8854 14.5033 14.5033 14.5252 14.5252 15.3637 15.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 14571 PWs) bands (ev): -35.6154 -35.6154 -35.6150 -35.6150 -11.4364 -11.4364 -11.4360 -11.4360 -11.4212 -11.4212 -11.4195 -11.4195 -10.4096 -10.4096 -10.4091 -10.4091 -10.3967 -10.3967 -10.3949 -10.3949 -10.3836 -10.3836 -10.3802 -10.3802 0.5430 0.5430 2.1495 2.1495 4.3313 4.3313 6.2291 6.2291 6.3742 6.3742 6.3859 6.3859 6.4726 6.4726 6.7152 6.7152 6.7735 6.7735 6.9047 6.9047 6.9335 6.9335 6.9738 6.9738 7.0796 7.0796 7.1171 7.1171 7.2494 7.2494 7.3026 7.3026 7.3426 7.3426 7.4239 7.4239 7.7655 7.7655 7.7958 7.7958 7.8596 7.8596 7.9465 7.9465 7.9802 7.9802 9.3386 9.3386 10.2347 10.2347 11.0611 11.0611 11.4363 11.4363 12.6698 12.6698 12.8795 12.8795 13.2420 13.2420 13.3133 13.3133 13.6525 13.6525 14.2049 14.2049 15.0803 15.0803 15.3563 15.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1878 ( 14548 PWs) bands (ev): -35.6153 -35.6153 -35.6151 -35.6151 -11.4363 -11.4363 -11.4361 -11.4361 -11.4207 -11.4207 -11.4198 -11.4198 -10.4094 -10.4094 -10.4092 -10.4092 -10.3963 -10.3963 -10.3954 -10.3954 -10.3827 -10.3827 -10.3810 -10.3810 0.8086 0.8086 1.5335 1.5335 5.0890 5.0890 5.9848 5.9848 6.4004 6.4004 6.4827 6.4827 6.5089 6.5089 6.7073 6.7073 6.7836 6.7836 6.8305 6.8305 6.8491 6.8491 6.9007 6.9007 6.9232 6.9232 7.0603 7.0603 7.4036 7.4036 7.4200 7.4200 7.4689 7.4689 7.5020 7.5020 7.8002 7.8002 7.8136 7.8136 7.8747 7.8747 7.9072 7.9072 8.1433 8.1433 9.6034 9.6034 9.6793 9.6793 10.3468 10.3468 10.6462 10.6462 11.6973 11.6973 13.1581 13.1581 13.5168 13.5168 13.9536 13.9536 14.8269 14.8269 15.3891 15.3891 15.5405 15.5405 15.7282 15.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9792 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14607 PWs) bands (ev): -35.6153 -35.6153 -35.6149 -35.6149 -11.4341 -11.4341 -11.4338 -11.4338 -11.4205 -11.4205 -11.4191 -11.4191 -10.4071 -10.4071 -10.4056 -10.4056 -10.3948 -10.3948 -10.3924 -10.3924 -10.3837 -10.3837 -10.3812 -10.3812 1.2202 1.2202 2.6016 2.6016 4.9429 4.9429 5.6030 5.6030 5.8707 5.8707 6.4601 6.4601 6.5615 6.5615 6.8192 6.8192 6.8744 6.8744 6.9114 6.9114 6.9695 6.9695 6.9989 6.9989 7.0600 7.0600 7.1368 7.1368 7.2242 7.2242 7.2568 7.2568 7.3583 7.3583 7.4695 7.4695 7.6022 7.6022 7.6794 7.6794 7.8742 7.8742 7.9476 7.9476 7.9774 7.9774 8.0717 8.0717 9.0549 9.0549 9.1508 9.1508 9.6485 9.6485 12.2697 12.2697 12.6130 12.6130 12.6685 12.6685 13.0933 13.0933 13.5964 13.5964 13.8611 13.8611 15.5099 15.5099 16.9717 16.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1878 ( 14600 PWs) bands (ev): -35.6152 -35.6152 -35.6150 -35.6150 -11.4341 -11.4341 -11.4339 -11.4339 -11.4201 -11.4201 -11.4194 -11.4194 -10.4066 -10.4066 -10.4058 -10.4058 -10.3946 -10.3946 -10.3934 -10.3934 -10.3827 -10.3827 -10.3815 -10.3815 1.4713 1.4713 2.1240 2.1240 5.0452 5.0452 5.5392 5.5392 6.2306 6.2306 6.4217 6.4217 6.5809 6.5809 6.7489 6.7489 6.8231 6.8231 6.8607 6.8607 6.8959 6.8959 6.9681 6.9681 7.0223 7.0223 7.0969 7.0969 7.3684 7.3684 7.4024 7.4024 7.4436 7.4436 7.4805 7.4805 7.7250 7.7250 7.7396 7.7396 7.8383 7.8383 7.8728 7.8728 8.1458 8.1458 8.2798 8.2798 8.6388 8.6388 9.5757 9.5757 9.7044 9.7044 10.7812 10.7812 11.9875 11.9875 12.8792 12.8792 13.0462 13.0462 14.1376 14.1376 14.5027 14.5027 15.8877 15.8877 16.7124 16.7124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 14608 PWs) bands (ev): -35.6152 -35.6152 -35.6148 -35.6148 -11.4330 -11.4330 -11.4329 -11.4329 -11.4201 -11.4201 -11.4190 -11.4190 -10.4063 -10.4063 -10.4041 -10.4041 -10.3938 -10.3938 -10.3910 -10.3910 -10.3836 -10.3836 -10.3814 -10.3814 1.8231 1.8231 2.7120 2.7120 5.2648 5.2648 5.3076 5.3076 5.4466 5.4466 6.4824 6.4824 6.5484 6.5484 6.8482 6.8482 6.8652 6.8652 6.9086 6.9086 6.9441 6.9441 7.0360 7.0360 7.0877 7.0877 7.1432 7.1432 7.2972 7.2972 7.3173 7.3173 7.4505 7.4505 7.4849 7.4849 7.5203 7.5203 7.7041 7.7041 7.7294 7.7294 7.9054 7.9054 7.9624 7.9624 8.1018 8.1018 8.3738 8.3738 8.4627 8.4627 8.6263 8.6263 12.0523 12.0523 12.2458 12.2458 12.6090 12.6090 12.8016 12.8016 14.4024 14.4024 14.4996 14.4996 15.1988 15.1988 15.9307 15.9307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1878 ( 14594 PWs) bands (ev): -35.6151 -35.6151 -35.6149 -35.6149 -11.4330 -11.4330 -11.4329 -11.4329 -11.4197 -11.4197 -11.4192 -11.4192 -10.4057 -10.4057 -10.4045 -10.4045 -10.3937 -10.3937 -10.3922 -10.3922 -10.3825 -10.3825 -10.3814 -10.3814 2.0396 2.0396 2.5064 2.5064 4.6580 4.6580 4.9386 4.9386 6.2868 6.2868 6.4333 6.4333 6.6292 6.6292 6.7401 6.7401 6.8241 6.8241 6.8669 6.8669 6.9900 6.9900 6.9969 6.9969 7.0243 7.0243 7.0842 7.0842 7.4185 7.4185 7.4237 7.4237 7.4793 7.4793 7.5565 7.5565 7.6406 7.6406 7.7351 7.7351 7.7607 7.7607 7.8227 7.8227 7.9882 7.9882 8.1222 8.1222 8.4162 8.4162 9.1312 9.1312 9.2722 9.2722 10.4376 10.4376 11.8334 11.8334 12.6816 12.6816 12.8888 12.8888 13.0006 13.0006 14.2750 14.2750 15.8954 15.8954 16.7564 16.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0561 0.0561 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 = 0.1667 0.2887-0.0000 ( 14585 PWs) bands (ev): -35.6153 -35.6153 -35.6149 -35.6149 -11.4348 -11.4348 -11.4342 -11.4342 -11.4207 -11.4207 -11.4192 -11.4192 -10.4075 -10.4075 -10.4062 -10.4062 -10.3951 -10.3951 -10.3934 -10.3934 -10.3838 -10.3838 -10.3811 -10.3811 1.0115 1.0115 2.4856 2.4856 4.7634 4.7634 5.9072 5.9072 6.0609 6.0609 6.4115 6.4115 6.5493 6.5493 6.7933 6.7933 6.8510 6.8510 6.9064 6.9064 6.9528 6.9528 6.9803 6.9803 7.0764 7.0764 7.1375 7.1375 7.2041 7.2041 7.2353 7.2353 7.3342 7.3342 7.4122 7.4122 7.6164 7.6164 7.7887 7.7887 7.8425 7.8425 7.9432 7.9432 7.9769 7.9769 8.3229 8.3229 9.0118 9.0118 9.7656 9.7656 10.1856 10.1856 11.3548 11.3548 12.4528 12.4528 13.2649 13.2649 13.4912 13.4912 14.1019 14.1019 14.9206 14.9206 15.6174 15.6174 16.1088 16.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1878 ( 14591 PWs) bands (ev): -35.6152 -35.6152 -35.6150 -35.6150 -11.4347 -11.4347 -11.4343 -11.4343 -11.4203 -11.4203 -11.4195 -11.4195 -10.4072 -10.4072 -10.4062 -10.4062 -10.3951 -10.3951 -10.3942 -10.3942 -10.3829 -10.3829 -10.3815 -10.3815 1.2684 1.2684 1.9512 1.9512 5.1574 5.1574 5.7806 5.7806 6.2549 6.2549 6.4272 6.4272 6.5707 6.5707 6.7271 6.7271 6.7686 6.7686 6.8588 6.8588 6.8795 6.8795 6.9509 6.9509 7.0079 7.0079 7.0929 7.0929 7.3351 7.3351 7.3866 7.3866 7.4373 7.4373 7.5045 7.5045 7.7330 7.7330 7.7788 7.7788 7.8508 7.8508 7.8802 7.8802 8.1544 8.1544 8.5483 8.5483 9.0701 9.0701 9.4187 9.4187 9.8271 9.8271 10.4090 10.4090 12.4124 12.4124 13.6118 13.6118 14.3294 14.3294 14.7866 14.7866 14.9524 14.9524 15.0135 15.0135 15.6640 15.6640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3261 0.3261 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 = 0.1667 0.4811-0.0000 ( 14598 PWs) bands (ev): -35.6152 -35.6152 -35.6148 -35.6148 -11.4332 -11.4332 -11.4324 -11.4324 -11.4201 -11.4201 -11.4191 -11.4191 -10.4057 -10.4057 -10.4031 -10.4031 -10.3938 -10.3938 -10.3918 -10.3918 -10.3838 -10.3838 -10.3821 -10.3821 1.7787 1.7787 2.7322 2.7322 5.3397 5.3397 5.4631 5.4631 5.6588 5.6588 6.3608 6.3608 6.4998 6.4998 6.7401 6.7401 6.8785 6.8785 6.9125 6.9125 6.9401 6.9401 7.0048 7.0048 7.0767 7.0767 7.1258 7.1258 7.1816 7.1816 7.3580 7.3580 7.4329 7.4329 7.4796 7.4796 7.5832 7.5832 7.6802 7.6802 7.7552 7.7552 7.8632 7.8632 7.9324 7.9324 8.0551 8.0551 8.1035 8.1035 8.5491 8.5491 8.8361 8.8361 10.6376 10.6376 11.6975 11.6975 13.9581 13.9581 14.0897 14.0897 14.4027 14.4027 15.4765 15.4765 15.9672 15.9672 16.2599 16.2599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1878 ( 14592 PWs) bands (ev): -35.6151 -35.6151 -35.6149 -35.6149 -11.4332 -11.4332 -11.4324 -11.4324 -11.4199 -11.4199 -11.4191 -11.4191 -10.4051 -10.4051 -10.4033 -10.4033 -10.3941 -10.3941 -10.3928 -10.3928 -10.3829 -10.3829 -10.3819 -10.3819 1.9981 1.9981 2.4898 2.4898 4.8112 4.8112 5.1806 5.1806 6.2356 6.2356 6.3939 6.3939 6.5846 6.5846 6.6662 6.6662 6.7979 6.7979 6.8545 6.8545 6.9655 6.9655 7.0011 7.0011 7.0563 7.0563 7.0894 7.0894 7.2992 7.2992 7.3450 7.3450 7.5474 7.5474 7.5965 7.5965 7.6632 7.6632 7.7075 7.7075 7.7791 7.7791 7.8121 7.8121 8.0121 8.0121 8.2224 8.2224 8.4044 8.4044 8.6563 8.6563 9.4386 9.4386 9.7179 9.7179 11.9001 11.9001 12.9653 12.9653 13.2161 13.2161 14.0986 14.0986 14.9847 14.9847 15.4338 15.4338 17.1272 17.1272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 14595 PWs) bands (ev): -35.6152 -35.6152 -35.6148 -35.6148 -11.4328 -11.4328 -11.4315 -11.4315 -11.4200 -11.4200 -11.4192 -11.4192 -10.4045 -10.4045 -10.4011 -10.4011 -10.3929 -10.3929 -10.3924 -10.3924 -10.3840 -10.3840 -10.3831 -10.3831 2.4235 2.4235 2.4330 2.4330 5.5511 5.5511 5.6642 5.6642 6.0253 6.0253 6.0793 6.0793 6.1102 6.1102 6.4255 6.4255 6.9335 6.9335 6.9398 6.9398 6.9477 6.9477 7.0417 7.0417 7.0808 7.0808 7.0899 7.0899 7.1914 7.1914 7.2542 7.2542 7.3984 7.3984 7.5754 7.5754 7.6412 7.6412 7.6773 7.6773 7.7000 7.7000 7.7429 7.7429 7.8796 7.8796 7.9779 7.9779 8.0313 8.0313 8.3078 8.3078 8.3237 8.3237 9.9538 9.9538 11.1698 11.1698 14.9949 14.9949 15.0678 15.0678 15.5993 15.5993 15.6126 15.6126 16.1958 16.1958 16.4821 16.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.1878 ( 14613 PWs) bands (ev): -35.6151 -35.6151 -35.6149 -35.6149 -11.4327 -11.4327 -11.4316 -11.4316 -11.4200 -11.4200 -11.4190 -11.4190 -10.4037 -10.4037 -10.4011 -10.4011 -10.3943 -10.3943 -10.3931 -10.3931 -10.3833 -10.3833 -10.3824 -10.3824 2.5094 2.5094 2.5166 2.5166 4.8625 4.8625 4.9243 4.9243 6.1164 6.1164 6.3169 6.3169 6.5366 6.5366 6.5720 6.5720 6.8079 6.8079 6.8357 6.8357 6.9874 6.9874 7.0344 7.0344 7.0451 7.0451 7.1121 7.1121 7.2719 7.2719 7.3292 7.3292 7.5037 7.5037 7.6546 7.6546 7.6725 7.6725 7.7104 7.7104 7.7189 7.7189 7.7656 7.7656 7.9991 7.9991 8.0838 8.0838 8.2288 8.2288 8.9328 8.9328 8.9410 8.9410 9.1206 9.1206 12.3965 12.3965 12.4530 12.4530 12.4848 12.4848 14.4250 14.4250 16.6394 16.6394 16.7663 16.7663 17.5767 17.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3992 ev ! total energy = -846.63105427 Ry Harris-Foulkes estimate = -846.63105427 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -299.30249361 Ry hartree contribution = 233.39529548 Ry xc contribution = -282.10434406 Ry ewald contribution = -498.61932524 Ry smearing contrib. (-TS) = -0.00018684 Ry convergence has been achieved in 8 iterations Writing output data file LiCu2Sn.save init_run : 2.95s CPU 3.32s WALL ( 1 calls) electrons : 63.16s CPU 63.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.66s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 53.39s CPU 53.95s WALL ( 9 calls) sum_band : 8.64s CPU 8.68s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 1.14s CPU 1.19s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.27s WALL ( 266 calls) cegterg : 49.92s CPU 50.28s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 126 calls) addusdens : 0.86s CPU 0.88s WALL ( 9 calls) Called by *egterg: h_psi : 34.63s CPU 34.84s WALL ( 528 calls) s_psi : 2.82s CPU 2.86s WALL ( 528 calls) g_psi : 0.08s CPU 0.10s WALL ( 388 calls) cdiaghg : 6.61s CPU 6.71s WALL ( 500 calls) cegterg:over : 2.63s CPU 2.64s WALL ( 388 calls) cegterg:upda : 2.16s CPU 2.16s WALL ( 388 calls) cegterg:last : 0.82s CPU 0.82s WALL ( 126 calls) cdiaghg:chol : 0.39s CPU 0.39s WALL ( 500 calls) cdiaghg:inve : 0.27s CPU 0.28s WALL ( 500 calls) cdiaghg:para : 0.50s CPU 0.51s WALL ( 1000 calls) Called by h_psi: h_psi:vloc : 29.05s CPU 29.30s WALL ( 528 calls) h_psi:vnl : 5.40s CPU 5.36s WALL ( 528 calls) add_vuspsi : 2.81s CPU 2.78s WALL ( 528 calls) General routines calbec : 3.48s CPU 3.48s WALL ( 654 calls) fft : 0.09s CPU 0.10s WALL ( 173 calls) fftw : 32.52s CPU 32.91s WALL ( 151576 calls) Parallel routines fft_scatter : 9.74s CPU 9.77s WALL ( 151749 calls) PWSCF : 1m10.88s CPU 1m14.44s WALL This run was terminated on: 17:31:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=