Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:10:39 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 23 6 2669 1534 222 Max 34 24 7 2686 1559 233 Sum 2407 1675 463 192557 111465 16211 bravais-lattice index = 14 lattice parameter (alat) = 9.5405 a.u. unit-cell volume = 1503.7491 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.540471 celldm(2)= 1.000000 celldm(3)= 1.999564 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 1.999564 ) 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 0.500109 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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 ) ( 0.9997821 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1667030), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1667030), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1667030), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1667030), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1667030), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 192557 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 111465 G-vectors FFT dimensions: ( 50, 50, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 388, 100) NL pseudopotentials 0.45 Mb ( 194, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2686) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.37 Mb ( 388, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.46 Mb ( 152, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 83.97080, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.1 secs total energy = -968.65404621 Ry Harris-Foulkes estimate = -968.74904636 Ry estimated scf accuracy < 0.18367414 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 18.8 secs total energy = -968.68608316 Ry Harris-Foulkes estimate = -968.71408718 Ry estimated scf accuracy < 0.04891683 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-05, avg # of iterations = 2.1 total cpu time spent up to now is 23.5 secs total energy = -968.69871799 Ry Harris-Foulkes estimate = -968.69989199 Ry estimated scf accuracy < 0.00283375 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 4.6 total cpu time spent up to now is 29.3 secs total energy = -968.69930153 Ry Harris-Foulkes estimate = -968.69931899 Ry estimated scf accuracy < 0.00009695 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.4 total cpu time spent up to now is 34.5 secs total energy = -968.69932062 Ry Harris-Foulkes estimate = -968.69932036 Ry estimated scf accuracy < 0.00000108 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 4.0 total cpu time spent up to now is 40.7 secs total energy = -968.69932115 Ry Harris-Foulkes estimate = -968.69932115 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.1 total cpu time spent up to now is 46.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14041 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8500 -47.8500 -47.8490 -47.8490 -47.8454 -47.8454 -47.8444 -47.8444 -38.4141 -38.4141 -38.4139 -38.4139 -38.1413 -38.1413 -38.1411 -38.1411 -38.0986 -38.0986 -38.0986 -38.0986 -19.9123 -19.9123 -19.9077 -19.9077 -19.8903 -19.8903 -19.8845 -19.8845 -19.7390 -19.7390 -19.7364 -19.7364 -19.7324 -19.7324 -19.7171 -19.7171 -19.7149 -19.7149 -19.7110 -19.7110 -19.7085 -19.7085 -19.7001 -19.7001 -16.3684 -16.3684 -16.3679 -16.3679 -16.3610 -16.3610 -16.3609 -16.3609 -15.3360 -15.3360 -15.3355 -15.3355 -15.3265 -15.3265 -15.3263 -15.3263 -15.3246 -15.3246 -15.3244 -15.3244 -2.8572 -2.8572 -2.5451 -2.5451 1.7104 1.7104 3.9699 3.9699 4.5516 4.5516 4.6416 4.6416 4.7722 4.7722 4.8375 4.8375 4.8800 4.8800 5.8989 5.8989 6.7360 6.7360 7.4665 7.4665 7.4774 7.4774 7.6507 7.6507 7.6628 7.6628 8.7221 8.7222 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 0.9998 0.9998 0.9746 0.9746 0.6278 0.6278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 13952 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8497 -47.8497 -47.8492 -47.8492 -47.8451 -47.8451 -47.8446 -47.8446 -38.4139 -38.4139 -38.4138 -38.4138 -38.1412 -38.1412 -38.1411 -38.1411 -38.0985 -38.0985 -38.0984 -38.0984 -19.9113 -19.9113 -19.9090 -19.9090 -19.8884 -19.8884 -19.8857 -19.8857 -19.7383 -19.7383 -19.7371 -19.7371 -19.7302 -19.7302 -19.7240 -19.7240 -19.7102 -19.7102 -19.7089 -19.7089 -19.7079 -19.7079 -19.7022 -19.7022 -16.3681 -16.3681 -16.3680 -16.3680 -16.3608 -16.3608 -16.3608 -16.3608 -15.3357 -15.3357 -15.3356 -15.3356 -15.3262 -15.3262 -15.3262 -15.3262 -15.3244 -15.3244 -15.3244 -15.3244 -2.7872 -2.7872 -2.6322 -2.6322 2.0718 2.0718 3.0161 3.0161 4.5646 4.5646 4.5894 4.5894 4.8500 4.8500 4.8714 4.8714 5.5478 5.5478 5.8553 5.8553 7.2257 7.2257 7.4703 7.4703 7.4710 7.4710 7.5516 7.5516 7.5594 7.5594 8.3098 8.3098 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 0.9384 0.9384 0.7605 0.7605 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 0.2309-0.0000 ( 13931 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8496 -47.8496 -47.8485 -47.8485 -47.8458 -47.8458 -47.8448 -47.8448 -38.4139 -38.4139 -38.4138 -38.4138 -38.1411 -38.1411 -38.1410 -38.1410 -38.0985 -38.0985 -38.0984 -38.0984 -19.9108 -19.9108 -19.9063 -19.9063 -19.8924 -19.8924 -19.8870 -19.8870 -19.7383 -19.7383 -19.7356 -19.7356 -19.7322 -19.7322 -19.7200 -19.7200 -19.7144 -19.7144 -19.7103 -19.7103 -19.7068 -19.7068 -19.7001 -19.7001 -16.3681 -16.3681 -16.3677 -16.3677 -16.3607 -16.3607 -16.3606 -16.3606 -15.3355 -15.3355 -15.3351 -15.3351 -15.3260 -15.3260 -15.3259 -15.3259 -15.3245 -15.3245 -15.3244 -15.3244 -2.6334 -2.6334 -2.3507 -2.3507 2.0113 2.0113 2.8508 2.8508 3.0833 3.0833 4.1083 4.1083 4.2294 4.2294 4.4740 4.4740 5.6620 5.6620 6.3243 6.3243 6.8194 6.8194 6.9700 6.9700 8.1365 8.1365 8.2564 8.2564 8.3684 8.3684 8.4062 8.4063 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 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 0.2309 0.1667 ( 13956 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8494 -47.8494 -47.8489 -47.8489 -47.8455 -47.8455 -47.8450 -47.8450 -38.4139 -38.4139 -38.4139 -38.4139 -38.1411 -38.1411 -38.1411 -38.1411 -38.0985 -38.0985 -38.0985 -38.0985 -19.9099 -19.9099 -19.9077 -19.9077 -19.8909 -19.8909 -19.8882 -19.8882 -19.7377 -19.7377 -19.7364 -19.7364 -19.7300 -19.7300 -19.7246 -19.7246 -19.7118 -19.7118 -19.7100 -19.7100 -19.7055 -19.7055 -19.7019 -19.7019 -16.3680 -16.3680 -16.3679 -16.3679 -16.3607 -16.3607 -16.3606 -16.3606 -15.3354 -15.3354 -15.3353 -15.3353 -15.3260 -15.3260 -15.3259 -15.3259 -15.3245 -15.3245 -15.3244 -15.3244 -2.5692 -2.5692 -2.4286 -2.4286 2.2986 2.2986 2.7802 2.7802 3.0976 3.0976 3.5276 3.5276 4.2561 4.2561 4.3814 4.3814 6.0619 6.0619 6.3318 6.3318 7.0317 7.0317 7.3165 7.3165 8.1071 8.1071 8.3157 8.3157 8.3876 8.3876 8.4657 8.4657 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 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 0.4619-0.0000 ( 13908 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8487 -47.8487 -47.8476 -47.8476 -47.8466 -47.8466 -47.8456 -47.8456 -38.4139 -38.4139 -38.4138 -38.4138 -38.1411 -38.1411 -38.1411 -38.1411 -38.0984 -38.0984 -38.0984 -38.0984 -19.9073 -19.9073 -19.9026 -19.9026 -19.8976 -19.8976 -19.8926 -19.8926 -19.7386 -19.7386 -19.7337 -19.7337 -19.7303 -19.7303 -19.7236 -19.7236 -19.7155 -19.7155 -19.7093 -19.7093 -19.7054 -19.7054 -19.7000 -19.7000 -16.3678 -16.3678 -16.3677 -16.3677 -16.3604 -16.3604 -16.3603 -16.3603 -15.3349 -15.3349 -15.3348 -15.3348 -15.3258 -15.3258 -15.3256 -15.3256 -15.3242 -15.3242 -15.3241 -15.3241 -2.1276 -2.1276 -1.9665 -1.9665 1.3805 1.3805 1.6575 1.6575 2.8726 2.8726 3.7228 3.7228 3.9599 3.9599 4.1197 4.1197 5.5629 5.5629 5.6835 5.6835 5.8454 5.8454 7.1143 7.1143 7.2406 7.2406 8.0078 8.0078 8.4568 8.4568 9.4054 9.4054 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 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 0.4619 0.1667 ( 13906 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8485 -47.8485 -47.8480 -47.8480 -47.8463 -47.8463 -47.8458 -47.8458 -38.4139 -38.4139 -38.4138 -38.4138 -38.1411 -38.1411 -38.1411 -38.1411 -38.0984 -38.0984 -38.0984 -38.0984 -19.9064 -19.9064 -19.9042 -19.9042 -19.8958 -19.8958 -19.8935 -19.8935 -19.7377 -19.7377 -19.7354 -19.7354 -19.7284 -19.7284 -19.7252 -19.7252 -19.7139 -19.7139 -19.7109 -19.7109 -19.7037 -19.7037 -19.7010 -19.7010 -16.3677 -16.3677 -16.3677 -16.3677 -16.3604 -16.3604 -16.3603 -16.3603 -15.3349 -15.3349 -15.3348 -15.3348 -15.3257 -15.3257 -15.3257 -15.3257 -15.3242 -15.3242 -15.3242 -15.3242 -2.0886 -2.0886 -2.0081 -2.0081 1.4107 1.4107 1.5432 1.5432 3.2226 3.2226 3.7709 3.7709 3.8580 3.8580 4.0093 4.0093 5.1975 5.1975 5.5773 5.5773 6.1461 6.1461 6.4301 6.4301 7.9276 7.9276 8.3786 8.3786 9.1315 9.1315 9.1838 9.1838 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 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 = 0.2000 0.3464-0.0000 ( 13905 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8489 -47.8489 -47.8479 -47.8479 -47.8464 -47.8464 -47.8454 -47.8454 -38.4138 -38.4138 -38.4138 -38.4138 -38.1411 -38.1411 -38.1411 -38.1411 -38.0984 -38.0984 -38.0984 -38.0984 -19.9082 -19.9082 -19.9036 -19.9036 -19.8963 -19.8963 -19.8912 -19.8912 -19.7390 -19.7390 -19.7345 -19.7345 -19.7297 -19.7297 -19.7223 -19.7223 -19.7161 -19.7161 -19.7091 -19.7091 -19.7062 -19.7062 -19.6996 -19.6996 -16.3679 -16.3679 -16.3677 -16.3677 -16.3605 -16.3605 -16.3602 -16.3602 -15.3350 -15.3350 -15.3348 -15.3348 -15.3257 -15.3257 -15.3255 -15.3255 -15.3245 -15.3245 -15.3243 -15.3243 -2.2565 -2.2565 -2.0473 -2.0473 1.8687 1.8687 2.0824 2.0824 2.6038 2.6038 3.2575 3.2575 3.3520 3.3520 4.2987 4.2987 5.8278 5.8278 6.4215 6.4215 6.9991 6.9991 7.3775 7.3775 7.6814 7.6814 7.7904 7.7904 8.1325 8.1325 8.8102 8.8103 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 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 = 0.2000 0.3464 0.1667 ( 13916 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8487 -47.8487 -47.8482 -47.8482 -47.8461 -47.8461 -47.8456 -47.8456 -38.4139 -38.4139 -38.4138 -38.4138 -38.1411 -38.1411 -38.1411 -38.1411 -38.0984 -38.0984 -38.0984 -38.0984 -19.9074 -19.9074 -19.9051 -19.9051 -19.8947 -19.8947 -19.8922 -19.8922 -19.7386 -19.7386 -19.7350 -19.7350 -19.7285 -19.7285 -19.7244 -19.7244 -19.7152 -19.7152 -19.7089 -19.7089 -19.7056 -19.7056 -19.7003 -19.7003 -16.3678 -16.3678 -16.3677 -16.3677 -16.3605 -16.3605 -16.3603 -16.3603 -15.3350 -15.3350 -15.3349 -15.3349 -15.3257 -15.3257 -15.3255 -15.3255 -15.3244 -15.3244 -15.3243 -15.3243 -2.2074 -2.2074 -2.1030 -2.1030 1.8888 1.8888 1.9730 1.9730 2.9801 2.9801 3.1985 3.1985 3.3447 3.3447 3.9030 3.9030 6.0800 6.0800 6.2013 6.2013 7.4204 7.4204 7.5688 7.5688 7.6639 7.6639 7.8014 7.8014 7.9737 7.9737 8.1617 8.1618 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 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 = 0.2000 0.5774-0.0000 ( 13906 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8481 -47.8481 -47.8472 -47.8472 -47.8471 -47.8471 -47.8462 -47.8462 -38.4139 -38.4139 -38.4138 -38.4138 -38.1411 -38.1411 -38.1410 -38.1410 -38.0984 -38.0984 -38.0984 -38.0984 -19.9050 -19.9050 -19.9007 -19.9007 -19.8999 -19.8999 -19.8955 -19.8955 -19.7400 -19.7400 -19.7339 -19.7339 -19.7264 -19.7264 -19.7231 -19.7231 -19.7189 -19.7189 -19.7080 -19.7080 -19.7068 -19.7068 -19.6989 -19.6989 -16.3677 -16.3677 -16.3676 -16.3676 -16.3605 -16.3605 -16.3601 -16.3601 -15.3348 -15.3348 -15.3346 -15.3346 -15.3256 -15.3256 -15.3253 -15.3253 -15.3244 -15.3244 -15.3243 -15.3243 -1.9103 -1.9103 -1.8461 -1.8461 1.2800 1.2800 1.6286 1.6286 2.6634 2.6634 2.8682 2.8682 3.5123 3.5123 3.8129 3.8129 5.1229 5.1229 7.0225 7.0225 7.2681 7.2681 7.2982 7.2982 7.5472 7.5472 7.9451 7.9451 8.1671 8.1671 8.6416 8.6417 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 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 = 0.2000 0.5774 0.1667 ( 13918 PWs) bands (ev): -71.4639 -71.4639 -71.4639 -71.4639 -47.8480 -47.8480 -47.8476 -47.8476 -47.8466 -47.8466 -47.8463 -47.8463 -38.4139 -38.4139 -38.4139 -38.4139 -38.1411 -38.1411 -38.1411 -38.1411 -38.0984 -38.0984 -38.0984 -38.0984 -19.9044 -19.9044 -19.9026 -19.9026 -19.8980 -19.8980 -19.8962 -19.8962 -19.7396 -19.7396 -19.7346 -19.7346 -19.7259 -19.7259 -19.7234 -19.7234 -19.7184 -19.7184 -19.7088 -19.7088 -19.7060 -19.7060 -19.6992 -19.6992 -16.3678 -16.3678 -16.3676 -16.3676 -16.3605 -16.3605 -16.3601 -16.3601 -15.3348 -15.3348 -15.3347 -15.3347 -15.3256 -15.3256 -15.3253 -15.3253 -15.3244 -15.3244 -15.3244 -15.3244 -1.8935 -1.8935 -1.8614 -1.8614 1.3378 1.3378 1.5099 1.5099 2.6396 2.6396 2.7642 2.7642 3.8155 3.8155 4.0151 4.0151 5.2717 5.2717 5.9760 5.9760 6.7789 6.7789 7.2816 7.2816 7.5313 7.5313 7.6059 7.6059 9.2471 9.2471 9.3372 9.3372 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 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 4.8871 ev ! total energy = -968.69932117 Ry Harris-Foulkes estimate = -968.69932117 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -712.27271773 Ry hartree contribution = 373.96933732 Ry xc contribution = -190.45143930 Ry ewald contribution = -439.94443895 Ry smearing contrib. (-TS) = -0.00006251 Ry convergence has been achieved in 7 iterations Writing output data file Na2MgSn.save init_run : 1.82s CPU 1.94s WALL ( 1 calls) electrons : 41.61s CPU 42.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.50s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 35.53s CPU 35.89s WALL ( 8 calls) sum_band : 5.52s CPU 5.58s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.06s CPU 0.06s WALL ( 8 calls) newd : 0.46s CPU 0.50s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 170 calls) cegterg : 34.99s CPU 35.33s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.25s WALL ( 80 calls) addusdens : 0.39s CPU 0.40s WALL ( 8 calls) Called by *egterg: h_psi : 23.88s CPU 24.21s WALL ( 354 calls) s_psi : 0.74s CPU 0.71s WALL ( 354 calls) g_psi : 0.02s CPU 0.03s WALL ( 264 calls) cdiaghg : 8.19s CPU 8.23s WALL ( 334 calls) cegterg:over : 1.32s CPU 1.30s WALL ( 264 calls) cegterg:upda : 0.85s CPU 0.84s WALL ( 264 calls) cegterg:last : 0.38s CPU 0.38s WALL ( 80 calls) cdiaghg:chol : 0.29s CPU 0.33s WALL ( 334 calls) cdiaghg:inve : 0.20s CPU 0.23s WALL ( 334 calls) cdiaghg:para : 0.60s CPU 0.53s WALL ( 668 calls) Called by h_psi: h_psi:vloc : 22.34s CPU 22.61s WALL ( 354 calls) h_psi:vnl : 1.50s CPU 1.53s WALL ( 354 calls) add_vuspsi : 0.68s CPU 0.70s WALL ( 354 calls) General routines calbec : 1.12s CPU 1.14s WALL ( 434 calls) fft : 0.13s CPU 0.16s WALL ( 242 calls) ffts : 0.05s CPU 0.04s WALL ( 64 calls) fftw : 25.85s CPU 26.14s WALL ( 97952 calls) interpolate : 0.08s CPU 0.08s WALL ( 64 calls) Parallel routines fft_scatter : 17.05s CPU 17.11s WALL ( 98258 calls) PWSCF : 48.48s CPU 50.55s WALL This run was terminated on: 6:11:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=