Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21: 4 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 244 244 64 14700 14700 1992 Max 245 245 65 14703 14703 1995 Sum 8803 8803 2335 529249 529249 71789 bravais-lattice index = 14 lattice parameter (alat) = 17.6217 a.u. unit-cell volume = 3747.3819 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 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)= 17.621695 celldm(2)= 1.000000 celldm(3)= 0.790777 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 0.790777 ) 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 1.264578 ) PseudoPot. # 1 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. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Sn 14.00 118.71000 Sn( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.3953887 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3953887 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3953887 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3953887 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( 0.3953887 ) isym = 10 inv. 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 ) ( 0.3953887 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 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 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4215261), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4215261), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4215261), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 529249 G-vectors FFT dimensions: ( 120, 120, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.99 Mb ( 3706, 212) NL pseudopotentials 18.55 Mb ( 1853, 656) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.11 Mb ( 14703) G-vector shells 0.05 Mb ( 6495) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 47.95 Mb ( 3706, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 4.24 Mb ( 656, 2, 212) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 175.94970, renormalised to 176.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 17.6 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-05, avg # of iterations = 6.5 total cpu time spent up to now is 95.9 secs total energy = -1581.63279497 Ry Harris-Foulkes estimate = -1581.73551193 Ry estimated scf accuracy < 0.17292989 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-05, avg # of iterations = 3.8 total cpu time spent up to now is 134.2 secs total energy = -1581.61603341 Ry Harris-Foulkes estimate = -1581.73316500 Ry estimated scf accuracy < 0.24981706 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-05, avg # of iterations = 4.2 total cpu time spent up to now is 171.4 secs total energy = -1581.65353652 Ry Harris-Foulkes estimate = -1581.71371645 Ry estimated scf accuracy < 0.20755653 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-05, avg # of iterations = 3.0 total cpu time spent up to now is 203.1 secs total energy = -1581.68372585 Ry Harris-Foulkes estimate = -1581.68973217 Ry estimated scf accuracy < 0.01767288 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 4.2 total cpu time spent up to now is 237.0 secs total energy = -1581.68652482 Ry Harris-Foulkes estimate = -1581.68707848 Ry estimated scf accuracy < 0.00112479 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 4.8 total cpu time spent up to now is 273.5 secs total energy = -1581.68682454 Ry Harris-Foulkes estimate = -1581.68695442 Ry estimated scf accuracy < 0.00032213 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 2.2 total cpu time spent up to now is 305.1 secs total energy = -1581.68688342 Ry Harris-Foulkes estimate = -1581.68688786 Ry estimated scf accuracy < 0.00000922 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 342.6 secs total energy = -1581.68688665 Ry Harris-Foulkes estimate = -1581.68688709 Ry estimated scf accuracy < 0.00000112 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 378.0 secs total energy = -1581.68688692 Ry Harris-Foulkes estimate = -1581.68688695 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 3.0 total cpu time spent up to now is 414.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 66177 PWs) bands (ev): -39.0774 -39.0774 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0772 -39.0772 -39.0274 -39.0274 -39.0274 -39.0274 -14.2445 -14.2445 -14.2435 -14.2435 -14.2435 -14.2435 -14.2433 -14.2433 -14.2427 -14.2427 -14.2426 -14.2426 -14.2421 -14.2421 -14.2419 -14.2419 -14.2416 -14.2416 -14.2410 -14.2410 -14.2408 -14.2408 -14.2400 -14.2400 -14.1991 -14.1991 -14.1991 -14.1991 -14.1973 -14.1973 -14.1972 -14.1972 -13.2120 -13.2120 -13.2112 -13.2112 -13.2109 -13.2109 -13.2106 -13.2106 -13.2105 -13.2105 -13.2098 -13.2098 -13.2093 -13.2093 -13.2088 -13.2088 -13.2075 -13.2075 -13.2074 -13.2074 -13.2067 -13.2067 -13.2055 -13.2055 -13.2051 -13.2051 -13.2036 -13.2036 -13.2035 -13.2035 -13.2034 -13.2034 -13.2011 -13.2011 -13.2008 -13.2008 -13.1671 -13.1671 -13.1670 -13.1670 -13.1631 -13.1631 -13.1630 -13.1630 -13.1585 -13.1585 -13.1584 -13.1584 -3.5021 -3.5021 -2.3720 -2.3720 -2.1990 -2.1990 -2.1984 -2.1984 -1.5152 -1.5152 -0.8188 -0.8188 -0.6683 -0.6683 -0.6677 -0.6677 -0.3225 -0.3225 -0.3185 -0.3185 -0.2653 -0.2653 -0.1512 -0.1512 1.2271 1.2271 1.2272 1.2272 1.2731 1.2731 2.8644 2.8644 3.0696 3.0696 3.0720 3.0720 3.1990 3.1990 3.6919 3.6919 3.7021 3.7021 4.0259 4.0259 4.2395 4.2395 4.2529 4.2529 4.3291 4.3291 5.6621 5.6621 6.1027 6.1027 6.7671 6.7671 6.7681 6.7681 6.8921 6.8921 7.0077 7.0077 7.0344 7.0344 7.0505 7.0505 7.0717 7.0717 7.1521 7.1521 7.2513 7.2513 7.2939 7.2939 7.3320 7.3320 7.4299 7.4299 7.5355 7.5355 7.6079 7.6079 7.7185 7.7185 7.7479 7.7479 7.7728 7.7728 7.9901 7.9901 8.0121 8.0121 8.0374 8.0374 8.2071 8.2071 8.2709 8.2709 8.9577 8.9577 9.0731 9.0731 9.0799 9.0799 9.0855 9.0855 9.4053 9.4053 11.0066 11.0066 11.0996 11.0996 11.3173 11.3173 11.3437 11.3437 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.9768 0.9768 0.8714 0.8714 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4215 ( 66255 PWs) bands (ev): -39.0774 -39.0774 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0274 -39.0274 -39.0274 -39.0274 -14.2442 -14.2442 -14.2437 -14.2437 -14.2433 -14.2433 -14.2432 -14.2432 -14.2425 -14.2425 -14.2424 -14.2424 -14.2421 -14.2421 -14.2418 -14.2418 -14.2417 -14.2417 -14.2412 -14.2412 -14.2410 -14.2410 -14.2404 -14.2404 -14.1992 -14.1992 -14.1991 -14.1991 -14.1973 -14.1973 -14.1972 -14.1972 -13.2122 -13.2122 -13.2117 -13.2117 -13.2107 -13.2107 -13.2105 -13.2105 -13.2102 -13.2102 -13.2098 -13.2098 -13.2089 -13.2089 -13.2089 -13.2089 -13.2072 -13.2072 -13.2068 -13.2068 -13.2067 -13.2067 -13.2062 -13.2062 -13.2046 -13.2046 -13.2041 -13.2041 -13.2032 -13.2032 -13.2028 -13.2028 -13.2019 -13.2019 -13.2013 -13.2013 -13.1671 -13.1671 -13.1671 -13.1671 -13.1631 -13.1631 -13.1630 -13.1630 -13.1585 -13.1585 -13.1584 -13.1584 -3.2189 -3.2189 -2.4003 -2.4003 -2.1112 -2.1112 -1.9443 -1.9443 -1.9437 -1.9437 -1.4109 -1.4109 -1.2665 -1.2665 -1.2657 -1.2657 0.0503 0.0503 0.0538 0.0538 0.0808 0.0808 0.7192 0.7192 0.7214 0.7214 0.7572 0.7572 1.1555 1.1555 2.8160 2.8160 3.8741 3.8741 3.9943 3.9943 3.9975 3.9975 4.4243 4.4243 4.4285 4.4285 4.4897 4.4897 4.5942 4.5942 4.6190 4.6190 4.6502 4.6502 5.4704 5.4704 5.4716 5.4716 5.5898 5.5898 5.8643 5.8643 6.0940 6.0940 6.1852 6.1852 6.2196 6.2196 6.2983 6.2983 6.3876 6.3876 6.4341 6.4341 6.4863 6.4863 6.5701 6.5701 6.7426 6.7426 6.9228 6.9228 7.0830 7.0830 7.8079 7.8079 8.0903 8.0903 8.3179 8.3179 8.3419 8.3419 8.4211 8.4211 8.5285 8.5285 8.7973 8.7973 9.0743 9.0743 9.0758 9.0758 9.0846 9.0846 9.2776 9.2776 9.4519 9.4519 9.4553 9.4553 9.5447 9.5447 10.0615 10.0615 10.0693 10.0693 10.1175 10.1175 10.5948 10.5948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3392 0.3392 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 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 ( 66169 PWs) bands (ev): -39.0774 -39.0774 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0274 -39.0274 -39.0274 -39.0274 -14.2441 -14.2441 -14.2436 -14.2436 -14.2435 -14.2434 -14.2431 -14.2430 -14.2428 -14.2428 -14.2428 -14.2427 -14.2422 -14.2421 -14.2420 -14.2419 -14.2415 -14.2414 -14.2413 -14.2409 -14.2408 -14.2406 -14.2402 -14.2400 -14.1992 -14.1992 -14.1991 -14.1991 -14.1973 -14.1973 -14.1972 -14.1972 -13.2120 -13.2116 -13.2113 -13.2112 -13.2111 -13.2105 -13.2104 -13.2103 -13.2100 -13.2099 -13.2094 -13.2093 -13.2092 -13.2091 -13.2087 -13.2086 -13.2081 -13.2081 -13.2079 -13.2073 -13.2070 -13.2069 -13.2058 -13.2057 -13.2051 -13.2049 -13.2041 -13.2040 -13.2035 -13.2033 -13.2031 -13.2030 -13.2013 -13.2012 -13.2011 -13.2011 -13.1672 -13.1671 -13.1670 -13.1670 -13.1631 -13.1631 -13.1631 -13.1631 -13.1585 -13.1585 -13.1584 -13.1584 -3.3019 -3.3019 -2.7405 -2.7404 -2.3378 -2.3377 -2.2375 -2.2374 -1.3438 -1.3436 -0.9590 -0.9589 -0.7384 -0.7384 -0.6718 -0.6714 -0.0099 -0.0093 0.0059 0.0067 0.0317 0.0333 0.1764 0.1771 0.7585 0.7591 0.7649 0.7660 1.1735 1.1749 2.4083 2.4095 3.1089 3.1098 3.2333 3.2338 3.7650 3.7684 3.9679 3.9919 4.0786 4.0979 4.3293 4.3385 4.4961 4.5036 4.5382 4.5619 4.5750 4.6006 5.1932 5.1977 5.2629 5.2702 5.5544 5.5745 5.6780 5.7034 5.7460 5.7694 5.8230 5.8662 5.9429 5.9508 6.7880 6.8053 7.0284 7.0293 7.1202 7.1407 7.3881 7.4038 7.4151 7.4352 7.4927 7.5021 7.7051 7.7372 7.7721 7.7990 7.8698 7.9065 7.9317 7.9531 7.9878 8.0069 8.4792 8.4868 8.7760 8.7876 8.8943 8.9296 9.0538 9.0650 9.2584 9.2729 9.2814 9.2945 9.4108 9.4625 9.4776 9.5135 9.6299 9.6552 9.7124 9.7368 9.7732 9.7870 10.5150 10.5192 10.6140 10.6592 10.6978 10.7531 10.8375 10.8427 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 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0.9893 0.8764 0.4965 0.0054 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.4215 ( 66134 PWs) bands (ev): -39.0774 -39.0774 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0274 -39.0274 -39.0274 -39.0274 -14.2439 -14.2439 -14.2437 -14.2436 -14.2434 -14.2433 -14.2431 -14.2430 -14.2427 -14.2426 -14.2426 -14.2426 -14.2420 -14.2419 -14.2419 -14.2418 -14.2417 -14.2415 -14.2413 -14.2413 -14.2410 -14.2409 -14.2405 -14.2404 -14.1992 -14.1992 -14.1991 -14.1991 -14.1973 -14.1973 -14.1972 -14.1972 -13.2120 -13.2117 -13.2116 -13.2115 -13.2109 -13.2105 -13.2105 -13.2103 -13.2098 -13.2097 -13.2093 -13.2092 -13.2088 -13.2088 -13.2087 -13.2086 -13.2077 -13.2076 -13.2075 -13.2072 -13.2069 -13.2068 -13.2063 -13.2063 -13.2046 -13.2045 -13.2040 -13.2040 -13.2033 -13.2032 -13.2031 -13.2030 -13.2019 -13.2019 -13.2017 -13.2017 -13.1672 -13.1672 -13.1671 -13.1671 -13.1631 -13.1631 -13.1631 -13.1631 -13.1585 -13.1585 -13.1585 -13.1585 -3.0210 -3.0210 -2.4724 -2.4723 -2.2164 -2.2164 -2.0663 -2.0662 -1.9778 -1.9778 -1.6949 -1.6948 -1.3553 -1.3552 -1.2768 -1.2767 0.2771 0.2774 0.2981 0.2987 0.6393 0.6404 0.6607 0.6607 0.7764 0.7784 1.1438 1.1459 1.2245 1.2263 2.2592 2.2604 3.6878 3.7010 3.7022 3.7142 3.8245 3.8251 3.9940 4.0131 4.0319 4.0537 4.3943 4.4029 4.4729 4.4783 4.8070 4.8114 4.8344 4.8408 5.0468 5.0573 5.3004 5.3055 5.5818 5.5851 5.6778 5.6885 5.7533 5.7707 5.7752 5.7871 6.0253 6.0428 6.2913 6.2969 6.3299 6.3494 6.5630 6.5851 6.8086 6.8117 6.9798 6.9813 7.5100 7.5236 7.6050 7.6208 7.6533 7.6535 7.8377 7.8379 7.8708 7.8747 8.1629 8.1713 8.4820 8.4848 8.7334 8.7405 8.9593 8.9891 9.0233 9.0505 9.0759 9.0886 9.1422 9.1550 9.3368 9.3389 9.6569 9.6705 9.7028 9.7884 9.7939 9.7994 9.9641 10.0189 10.2718 10.2787 10.2844 10.3259 10.4446 10.4473 10.5397 10.5492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0543 0.0534 0.0050 0.0038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 66204 PWs) bands (ev): -39.0774 -39.0774 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0274 -39.0274 -39.0274 -39.0274 -14.2439 -14.2439 -14.2438 -14.2437 -14.2434 -14.2434 -14.2432 -14.2432 -14.2429 -14.2428 -14.2428 -14.2427 -14.2423 -14.2423 -14.2421 -14.2417 -14.2413 -14.2413 -14.2413 -14.2413 -14.2407 -14.2407 -14.2401 -14.2401 -14.1992 -14.1991 -14.1991 -14.1991 -14.1973 -14.1973 -14.1972 -14.1972 -13.2119 -13.2119 -13.2113 -13.2113 -13.2102 -13.2102 -13.2102 -13.2101 -13.2096 -13.2096 -13.2093 -13.2092 -13.2092 -13.2092 -13.2089 -13.2089 -13.2082 -13.2082 -13.2079 -13.2077 -13.2077 -13.2069 -13.2063 -13.2054 -13.2049 -13.2049 -13.2046 -13.2041 -13.2033 -13.2033 -13.2028 -13.2028 -13.2015 -13.2014 -13.2014 -13.2012 -13.1672 -13.1671 -13.1671 -13.1670 -13.1632 -13.1632 -13.1631 -13.1631 -13.1585 -13.1585 -13.1585 -13.1585 -3.0135 -3.0135 -2.8541 -2.8540 -2.8540 -2.8539 -1.9840 -1.9840 -1.1285 -1.1285 -1.0226 -1.0222 -1.0222 -1.0219 -0.5773 -0.5773 0.1305 0.1305 0.1655 0.1660 0.2073 0.2073 0.2693 0.2693 0.2693 0.2714 1.2840 1.2840 1.2878 1.2909 1.4176 1.4176 3.2281 3.2281 3.8290 3.8310 3.8310 3.8328 3.8328 3.8345 4.3369 4.3369 4.4591 4.4923 4.6517 4.6650 4.6650 4.6942 4.8538 4.8673 4.8673 4.8942 4.9312 4.9312 5.5496 5.5496 5.5597 5.5598 5.5598 5.5992 5.8669 5.8669 5.8957 5.9279 5.9279 5.9653 6.4008 6.4033 6.4033 6.4112 6.4215 6.4215 7.7095 7.7095 7.7314 7.7482 7.8069 7.8069 8.1133 8.1133 8.1261 8.2014 8.2014 8.2398 8.7666 8.7666 9.0890 9.0890 9.1356 9.1356 9.1608 9.1633 9.1868 9.1868 9.7517 9.8121 9.8121 9.8210 9.8323 9.8323 9.9015 9.9059 9.9059 9.9819 10.0126 10.0126 10.2351 10.2351 10.2611 10.3402 10.3402 10.3577 10.4040 10.4040 10.5520 10.5537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9930 0.9763 0.3548 0.3548 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 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 0.4215 ( 66135 PWs) bands (ev): -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0773 -39.0274 -39.0274 -39.0274 -39.0274 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4.0484 4.1381 4.1456 4.1456 4.1616 4.2763 4.2763 4.4747 4.4747 4.4752 4.5030 4.6313 4.6313 4.8535 4.8535 4.8791 4.8804 4.8886 4.8886 5.7786 5.7786 5.8909 5.8909 5.9021 5.9062 6.3218 6.3218 6.4331 6.4399 6.7164 6.7164 6.8631 6.8731 6.8731 6.8856 6.9095 6.9095 7.5879 7.5879 7.6007 7.6007 7.6173 7.6326 8.3708 8.3708 8.4022 8.4158 8.4465 8.4465 8.5583 8.5840 8.6013 8.6013 8.6576 8.6576 8.7984 8.7984 8.8756 8.8812 9.3890 9.3890 9.4003 9.4155 9.5033 9.5033 9.9009 9.9251 9.9251 9.9403 9.9485 9.9485 10.1253 10.1253 10.7097 10.7217 10.7217 10.7488 10.7488 10.7714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 7.7988 ev ! total energy = -1581.68688694 Ry Harris-Foulkes estimate = -1581.68688694 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -629.42947121 Ry hartree contribution = 403.18363888 Ry xc contribution = -511.74505377 Ry ewald contribution = -843.69528642 Ry smearing contrib. (-TS) = -0.00071442 Ry convergence has been achieved in 10 iterations Writing output data file LiSnSb.save init_run : 19.34s CPU 14.92s WALL ( 1 calls) electrons : 530.89s CPU 396.83s WALL ( 1 calls) Called by init_run: wfcinit : 15.62s CPU 12.26s WALL ( 1 calls) potinit : 0.40s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 372.57s CPU 310.88s WALL ( 11 calls) sum_band : 142.38s CPU 75.30s WALL ( 11 calls) v_of_rho : 0.86s CPU 0.43s WALL ( 11 calls) v_h : 0.06s CPU 0.03s WALL ( 11 calls) v_xc : 0.79s CPU 0.40s WALL ( 11 calls) newd : 15.20s CPU 10.04s WALL ( 11 calls) mix_rho : 0.64s CPU 0.34s WALL ( 11 calls) Called by c_bands: init_us_2 : 3.40s CPU 1.81s WALL ( 138 calls) cegterg : 332.21s CPU 288.82s WALL ( 66 calls) Called by sum_band: sum_band:bec : 4.82s CPU 2.44s WALL ( 66 calls) addusdens : 12.77s CPU 8.70s WALL ( 11 calls) Called by *egterg: h_psi : 228.04s CPU 179.57s WALL ( 316 calls) s_psi : 29.60s CPU 29.52s WALL ( 316 calls) g_psi : 0.75s CPU 0.77s WALL ( 244 calls) cdiaghg : 24.96s CPU 25.39s WALL ( 304 calls) cegterg:over : 21.48s CPU 21.40s WALL ( 244 calls) cegterg:upda : 19.66s CPU 20.84s WALL ( 244 calls) cegterg:last : 7.66s CPU 7.65s WALL ( 66 calls) cdiaghg:chol : 1.68s CPU 1.74s WALL ( 304 calls) cdiaghg:inve : 1.24s CPU 1.29s WALL ( 304 calls) cdiaghg:para : 2.38s CPU 2.45s WALL ( 608 calls) Called by h_psi: h_psi:vloc : 169.87s CPU 121.49s WALL ( 316 calls) h_psi:vnl : 56.65s CPU 56.61s WALL ( 316 calls) add_vuspsi : 28.25s CPU 28.28s WALL ( 316 calls) General routines calbec : 59.33s CPU 44.23s WALL ( 382 calls) fft : 1.81s CPU 0.93s WALL ( 211 calls) fftw : 231.38s CPU 147.62s WALL ( 175624 calls) Parallel routines fft_scatter : 49.30s CPU 40.04s WALL ( 175835 calls) PWSCF : 9m23.13s CPU 7m43.01s WALL This run was terminated on: 1:28:47 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=