Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:19:42 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 66 18 2119 2119 313 Max 67 67 19 2122 2122 318 Sum 2383 2383 673 76321 76321 11311 bravais-lattice index = 14 lattice parameter (alat) = 9.1359 a.u. unit-cell volume = 539.1794 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 9.135860 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 Tl 13.00 204.38330 Tl( 1.00) Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 76321 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 542, 44) NL pseudopotentials 0.31 Mb ( 271, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2120) G-vector shells 0.00 Mb ( 532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 542, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.10 Mb ( 76, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 35.99156, renormalised to 36.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 4.4 total cpu time spent up to now is 15.3 secs total energy = -384.80518736 Ry Harris-Foulkes estimate = -384.82889352 Ry estimated scf accuracy < 0.04506667 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.1 total cpu time spent up to now is 19.7 secs total energy = -384.81182243 Ry Harris-Foulkes estimate = -384.81948112 Ry estimated scf accuracy < 0.01237274 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 2.5 total cpu time spent up to now is 24.2 secs total energy = -384.81534603 Ry Harris-Foulkes estimate = -384.81593546 Ry estimated scf accuracy < 0.00123565 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 4.2 total cpu time spent up to now is 29.2 secs total energy = -384.81561453 Ry Harris-Foulkes estimate = -384.81561489 Ry estimated scf accuracy < 0.00000998 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 3.8 total cpu time spent up to now is 34.8 secs total energy = -384.81561964 Ry Harris-Foulkes estimate = -384.81561960 Ry estimated scf accuracy < 0.00000039 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.2 total cpu time spent up to now is 39.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9505 PWs) bands (ev): -68.5076 -68.5076 -68.5065 -68.5065 -39.0685 -39.0685 -35.4639 -35.4639 -35.4578 -35.4578 -35.1760 -35.1760 -35.1760 -35.1760 -35.1696 -35.1696 -35.1696 -35.1696 -4.9991 -4.9991 -4.9991 -4.9991 -2.9045 -2.9045 -2.8266 -2.8266 -2.8266 -2.8266 -1.0795 -1.0795 7.6477 7.6477 8.7438 8.7438 8.7438 8.7438 9.1886 9.1886 10.2268 10.2268 10.2268 10.2268 10.3282 10.3282 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 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 0.2041 ( 9525 PWs) bands (ev): -68.5075 -68.5075 -68.5066 -68.5066 -39.0685 -39.0685 -35.4635 -35.4635 -35.4582 -35.4582 -35.1756 -35.1756 -35.1756 -35.1756 -35.1701 -35.1701 -35.1700 -35.1700 -4.9983 -4.9983 -4.9956 -4.9956 -2.8988 -2.8988 -2.8315 -2.8315 -2.8190 -2.8190 -0.8482 -0.8482 6.1825 6.1825 7.8189 7.8189 8.3972 8.3972 9.1625 9.1625 10.5199 10.5199 10.6985 10.6987 11.0382 11.0384 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 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 0.4082 ( 9531 PWs) bands (ev): -68.5073 -68.5073 -68.5068 -68.5068 -39.0685 -39.0685 -35.4624 -35.4624 -35.4593 -35.4593 -35.1744 -35.1744 -35.1744 -35.1744 -35.1713 -35.1713 -35.1712 -35.1712 -4.9968 -4.9968 -4.9891 -4.9891 -2.8887 -2.8887 -2.8423 -2.8423 -2.8036 -2.8036 -0.2155 -0.2155 4.0800 4.0800 7.4634 7.4634 8.0901 8.0901 8.6132 8.6132 9.6075 9.6075 9.6085 9.6085 11.2206 11.2206 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 0.1070 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9558 PWs) bands (ev): -68.5071 -68.5071 -68.5070 -68.5070 -39.0685 -39.0685 -35.4609 -35.4609 -35.4608 -35.4608 -35.1729 -35.1729 -35.1728 -35.1728 -35.1728 -35.1728 -35.1728 -35.1728 -4.9961 -4.9961 -4.9861 -4.9861 -2.8841 -2.8841 -2.8481 -2.8481 -2.7957 -2.7957 0.3026 0.3026 3.0460 3.0460 7.3502 7.3502 8.0336 8.0336 8.4156 8.4156 9.1566 9.1566 9.2500 9.2500 11.1897 11.1897 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 0.8842 0.8842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 9525 PWs) bands (ev): -68.5075 -68.5075 -68.5066 -68.5066 -39.0685 -39.0685 -35.4635 -35.4635 -35.4582 -35.4582 -35.1756 -35.1756 -35.1756 -35.1756 -35.1701 -35.1701 -35.1700 -35.1700 -4.9983 -4.9983 -4.9956 -4.9956 -2.8988 -2.8988 -2.8315 -2.8315 -2.8190 -2.8190 -0.8482 -0.8482 6.1825 6.1825 7.8189 7.8189 8.3972 8.3972 9.1625 9.1625 10.5199 10.5199 10.6985 10.6987 11.0382 11.0384 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 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 0.1361 ( 9521 PWs) bands (ev): -68.5075 -68.5075 -68.5066 -68.5066 -39.0685 -39.0685 -35.4634 -35.4634 -35.4583 -35.4583 -35.1761 -35.1761 -35.1748 -35.1748 -35.1708 -35.1708 -35.1695 -35.1695 -4.9978 -4.9978 -4.9945 -4.9945 -2.8973 -2.8973 -2.8271 -2.8271 -2.8213 -2.8213 -0.7702 -0.7702 6.4549 6.4549 7.1705 7.1705 7.4986 7.4986 9.1981 9.1981 9.5960 9.5960 11.0971 11.0971 11.8341 11.8342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 9500 PWs) bands (ev): -68.5073 -68.5073 -68.5068 -68.5068 -39.0685 -39.0685 -35.4626 -35.4626 -35.4591 -35.4591 -35.1758 -35.1758 -35.1735 -35.1735 -35.1722 -35.1722 -35.1698 -35.1698 -4.9960 -4.9960 -4.9893 -4.9893 -2.8893 -2.8893 -2.8330 -2.8330 -2.8094 -2.8094 -0.2606 -0.2606 4.7711 4.7711 6.5047 6.5047 6.9386 6.9386 8.7869 8.7869 9.9571 9.9571 10.8692 10.8692 11.3911 11.3911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 9534 PWs) bands (ev): -68.5071 -68.5071 -68.5070 -68.5070 -39.0685 -39.0685 -35.4614 -35.4614 -35.4604 -35.4604 -35.1748 -35.1748 -35.1737 -35.1737 -35.1720 -35.1720 -35.1709 -35.1709 -4.9942 -4.9942 -4.9858 -4.9858 -2.8819 -2.8819 -2.8396 -2.8396 -2.8010 -2.8010 0.3931 0.3931 3.3718 3.3718 5.9036 5.9036 6.9061 6.9061 8.5450 8.5450 10.3871 10.3871 10.6977 10.6977 11.8937 11.8938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 9519 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4618 -35.4618 -35.4600 -35.4600 -35.1749 -35.1749 -35.1731 -35.1731 -35.1726 -35.1726 -35.1707 -35.1707 -4.9944 -4.9944 -4.9870 -4.9870 -2.8825 -2.8825 -2.8395 -2.8395 -2.8036 -2.8036 0.1996 0.1996 3.7459 3.7459 5.6541 5.6541 7.4691 7.4691 8.7501 8.7501 10.0392 10.0392 10.7267 10.7267 12.2110 12.2110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 9511 PWs) bands (ev): -68.5074 -68.5074 -68.5067 -68.5067 -39.0685 -39.0685 -35.4629 -35.4629 -35.4588 -35.4588 -35.1756 -35.1756 -35.1742 -35.1742 -35.1714 -35.1714 -35.1700 -35.1700 -4.9966 -4.9966 -4.9917 -4.9917 -2.8914 -2.8914 -2.8343 -2.8343 -2.8127 -2.8127 -0.4769 -0.4769 5.2899 5.2899 6.1641 6.1641 8.3511 8.3511 9.2719 9.2719 9.9188 9.9188 10.8052 10.8052 11.0010 11.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 9531 PWs) bands (ev): -68.5073 -68.5073 -68.5068 -68.5068 -39.0685 -39.0685 -35.4624 -35.4624 -35.4593 -35.4593 -35.1744 -35.1744 -35.1744 -35.1744 -35.1713 -35.1713 -35.1712 -35.1712 -4.9968 -4.9968 -4.9891 -4.9891 -2.8887 -2.8887 -2.8423 -2.8423 -2.8036 -2.8036 -0.2155 -0.2155 4.0800 4.0800 7.4634 7.4634 8.0901 8.0901 8.6132 8.6132 9.6075 9.6075 9.6085 9.6085 11.2206 11.2206 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 0.1070 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9500 PWs) bands (ev): -68.5073 -68.5073 -68.5068 -68.5068 -39.0685 -39.0685 -35.4626 -35.4626 -35.4591 -35.4591 -35.1758 -35.1758 -35.1735 -35.1735 -35.1722 -35.1722 -35.1698 -35.1698 -4.9960 -4.9960 -4.9893 -4.9893 -2.8893 -2.8893 -2.8330 -2.8330 -2.8094 -2.8094 -0.2606 -0.2606 4.7711 4.7711 6.5047 6.5047 6.9386 6.9386 8.7869 8.7869 9.9571 9.9571 10.8692 10.8692 11.3911 11.3912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 9493 PWs) bands (ev): -68.5073 -68.5073 -68.5068 -68.5068 -39.0685 -39.0685 -35.4624 -35.4624 -35.4594 -35.4594 -35.1765 -35.1765 -35.1733 -35.1733 -35.1723 -35.1723 -35.1692 -35.1692 -4.9954 -4.9954 -4.9852 -4.9852 -2.8884 -2.8884 -2.8277 -2.8277 -2.8035 -2.8035 0.1038 0.1038 4.4606 4.4606 5.9791 5.9791 6.3692 6.3692 8.1464 8.1464 8.2854 8.2854 12.7273 12.7273 13.2831 13.2832 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 9525 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4618 -35.4618 -35.4601 -35.4601 -35.1761 -35.1761 -35.1743 -35.1743 -35.1713 -35.1713 -35.1695 -35.1695 -4.9935 -4.9935 -4.9828 -4.9828 -2.8837 -2.8837 -2.8273 -2.8273 -2.8003 -2.8003 0.6824 0.6824 3.6223 3.6223 5.0529 5.0529 6.0897 6.0897 8.0057 8.0057 9.3294 9.3294 12.4835 12.4835 13.0209 13.0210 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 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 9511 PWs) bands (ev): -68.5070 -68.5070 -68.5070 -68.5070 -39.0685 -39.0685 -35.4609 -35.4609 -35.4609 -35.4609 -35.1750 -35.1750 -35.1749 -35.1749 -35.1708 -35.1708 -35.1707 -35.1707 -4.9919 -4.9919 -4.9846 -4.9846 -2.8786 -2.8786 -2.8288 -2.8288 -2.8070 -2.8070 0.7300 0.7300 3.8656 3.8656 4.1792 4.1792 6.5345 6.5345 8.2277 8.2277 11.3626 11.3626 11.7517 11.7518 12.4939 12.7678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 9519 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4618 -35.4618 -35.4600 -35.4600 -35.1749 -35.1749 -35.1731 -35.1731 -35.1726 -35.1726 -35.1707 -35.1707 -4.9944 -4.9944 -4.9870 -4.9870 -2.8825 -2.8825 -2.8395 -2.8395 -2.8036 -2.8036 0.1996 0.1996 3.7459 3.7459 5.6541 5.6541 7.4691 7.4691 8.7501 8.7501 10.0392 10.0392 10.7267 10.7267 12.2110 12.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9558 PWs) bands (ev): -68.5071 -68.5071 -68.5070 -68.5070 -39.0685 -39.0685 -35.4609 -35.4609 -35.4608 -35.4608 -35.1729 -35.1729 -35.1728 -35.1728 -35.1728 -35.1728 -35.1728 -35.1728 -4.9961 -4.9961 -4.9861 -4.9861 -2.8841 -2.8841 -2.8481 -2.8481 -2.7957 -2.7957 0.3026 0.3026 3.0460 3.0460 7.3502 7.3502 8.0336 8.0336 8.4156 8.4156 9.1566 9.1566 9.2500 9.2500 11.1897 11.1897 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 0.8842 0.8842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 9534 PWs) bands (ev): -68.5071 -68.5071 -68.5070 -68.5070 -39.0685 -39.0685 -35.4614 -35.4614 -35.4604 -35.4604 -35.1748 -35.1748 -35.1737 -35.1737 -35.1720 -35.1720 -35.1709 -35.1709 -4.9942 -4.9942 -4.9858 -4.9858 -2.8819 -2.8819 -2.8396 -2.8396 -2.8010 -2.8010 0.3931 0.3931 3.3718 3.3718 5.9036 5.9036 6.9061 6.9061 8.5450 8.5450 10.3871 10.3871 10.6977 10.6977 11.8938 11.8938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 9525 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4618 -35.4618 -35.4601 -35.4601 -35.1761 -35.1761 -35.1743 -35.1743 -35.1713 -35.1713 -35.1695 -35.1695 -4.9935 -4.9935 -4.9828 -4.9828 -2.8837 -2.8837 -2.8273 -2.8273 -2.8003 -2.8003 0.6824 0.6824 3.6223 3.6223 5.0529 5.0529 6.0897 6.0897 8.0057 8.0057 9.3294 9.3294 12.4835 12.4835 13.0209 13.0210 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 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9528 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4619 -35.4619 -35.4599 -35.4599 -35.1766 -35.1766 -35.1745 -35.1745 -35.1711 -35.1711 -35.1690 -35.1690 -4.9943 -4.9943 -4.9805 -4.9805 -2.8864 -2.8864 -2.8275 -2.8275 -2.7915 -2.7915 0.9292 0.9292 3.1494 3.1494 5.5827 5.5827 5.9719 5.9719 7.7302 7.7302 7.9747 7.9747 13.6630 13.6630 14.3660 14.3660 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 9500 PWs) bands (ev): -68.5073 -68.5073 -68.5068 -68.5068 -39.0685 -39.0685 -35.4626 -35.4626 -35.4591 -35.4591 -35.1758 -35.1758 -35.1735 -35.1735 -35.1722 -35.1722 -35.1698 -35.1698 -4.9960 -4.9960 -4.9893 -4.9893 -2.8893 -2.8893 -2.8330 -2.8330 -2.8094 -2.8094 -0.2606 -0.2606 4.7711 4.7711 6.5047 6.5047 6.9386 6.9386 8.7869 8.7869 9.9571 9.9571 10.8692 10.8692 11.3911 11.3911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9511 PWs) bands (ev): -68.5074 -68.5074 -68.5067 -68.5067 -39.0685 -39.0685 -35.4629 -35.4629 -35.4588 -35.4588 -35.1756 -35.1756 -35.1742 -35.1742 -35.1714 -35.1714 -35.1700 -35.1700 -4.9966 -4.9966 -4.9917 -4.9917 -2.8914 -2.8914 -2.8343 -2.8343 -2.8127 -2.8127 -0.4769 -0.4769 5.2899 5.2899 6.1641 6.1641 8.3511 8.3511 9.2719 9.2719 9.9188 9.9188 10.8052 10.8053 11.0010 11.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 9509 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4619 -35.4619 -35.4599 -35.4599 -35.1757 -35.1757 -35.1736 -35.1736 -35.1721 -35.1721 -35.1699 -35.1699 -4.9936 -4.9936 -4.9859 -4.9859 -2.8830 -2.8830 -2.8303 -2.8303 -2.8067 -2.8067 0.3067 0.3067 4.1715 4.1715 5.0770 5.0770 6.3300 6.3300 9.2886 9.2886 9.9596 9.9596 10.4310 10.4310 12.9053 12.9053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 9518 PWs) bands (ev): -68.5070 -68.5070 -68.5070 -68.5070 -39.0685 -39.0685 -35.4609 -35.4609 -35.4609 -35.4609 -35.1750 -35.1750 -35.1749 -35.1749 -35.1708 -35.1708 -35.1707 -35.1707 -4.9918 -4.9918 -4.9847 -4.9847 -2.8789 -2.8789 -2.8281 -2.8281 -2.8075 -2.8075 0.7322 0.7322 3.6311 3.6311 4.6584 4.6584 5.9273 5.9273 9.4503 9.4503 10.0283 10.0283 11.6510 11.6510 12.0546 12.0546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 9534 PWs) bands (ev): -68.5071 -68.5071 -68.5070 -68.5070 -39.0685 -39.0685 -35.4614 -35.4614 -35.4604 -35.4604 -35.1748 -35.1748 -35.1737 -35.1737 -35.1720 -35.1720 -35.1709 -35.1709 -4.9942 -4.9942 -4.9858 -4.9858 -2.8819 -2.8819 -2.8396 -2.8396 -2.8010 -2.8010 0.3931 0.3931 3.3718 3.3718 5.9036 5.9036 6.9061 6.9061 8.5450 8.5450 10.3871 10.3871 10.6977 10.6977 11.8937 11.8938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 9519 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4618 -35.4618 -35.4600 -35.4600 -35.1749 -35.1749 -35.1731 -35.1731 -35.1726 -35.1726 -35.1707 -35.1707 -4.9944 -4.9944 -4.9870 -4.9870 -2.8825 -2.8825 -2.8395 -2.8395 -2.8036 -2.8036 0.1996 0.1996 3.7459 3.7459 5.6541 5.6541 7.4691 7.4691 8.7501 8.7501 10.0392 10.0392 10.7267 10.7267 12.2111 12.2111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 9509 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4619 -35.4619 -35.4599 -35.4599 -35.1757 -35.1757 -35.1736 -35.1736 -35.1721 -35.1721 -35.1699 -35.1699 -4.9936 -4.9936 -4.9859 -4.9859 -2.8830 -2.8830 -2.8303 -2.8303 -2.8067 -2.8067 0.3067 0.3067 4.1715 4.1715 5.0770 5.0770 6.3300 6.3300 9.2886 9.2886 9.9596 9.9596 10.4310 10.4310 12.9053 12.9053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 9525 PWs) bands (ev): -68.5072 -68.5072 -68.5069 -68.5069 -39.0685 -39.0685 -35.4618 -35.4618 -35.4601 -35.4601 -35.1761 -35.1761 -35.1743 -35.1743 -35.1713 -35.1713 -35.1695 -35.1695 -4.9935 -4.9935 -4.9828 -4.9828 -2.8837 -2.8837 -2.8273 -2.8273 -2.8003 -2.8003 0.6824 0.6824 3.6223 3.6223 5.0529 5.0529 6.0897 6.0897 8.0057 8.0057 9.3294 9.3294 12.4835 12.4835 13.0209 13.0210 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 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 9508 PWs) bands (ev): -68.5071 -68.5071 -68.5070 -68.5070 -39.0685 -39.0685 -35.4614 -35.4614 -35.4604 -35.4604 -35.1759 -35.1759 -35.1748 -35.1748 -35.1708 -35.1708 -35.1698 -35.1698 -4.9920 -4.9920 -4.9828 -4.9828 -2.8807 -2.8807 -2.8232 -2.8232 -2.8049 -2.8049 0.9372 0.9372 3.5397 3.5397 4.6801 4.6801 5.4007 5.4007 8.9991 8.9991 9.6456 9.6456 11.8122 11.8122 12.5052 12.5052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 9518 PWs) bands (ev): -68.5070 -68.5070 -68.5070 -68.5070 -39.0685 -39.0685 -35.4609 -35.4609 -35.4609 -35.4609 -35.1750 -35.1750 -35.1749 -35.1749 -35.1708 -35.1708 -35.1707 -35.1707 -4.9918 -4.9918 -4.9847 -4.9847 -2.8789 -2.8789 -2.8281 -2.8281 -2.8075 -2.8075 0.7322 0.7322 3.6311 3.6311 4.6584 4.6584 5.9273 5.9273 9.4503 9.4503 10.0283 10.0283 11.6510 11.6510 12.0546 12.0546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 9511 PWs) bands (ev): -68.5070 -68.5070 -68.5070 -68.5070 -39.0685 -39.0685 -35.4609 -35.4609 -35.4609 -35.4609 -35.1750 -35.1750 -35.1749 -35.1749 -35.1708 -35.1708 -35.1707 -35.1707 -4.9919 -4.9919 -4.9846 -4.9846 -2.8786 -2.8786 -2.8288 -2.8288 -2.8070 -2.8070 0.7300 0.7300 3.8656 3.8656 4.1792 4.1792 6.5345 6.5345 8.2277 8.2277 11.3626 11.3627 11.7517 11.7518 12.4939 12.7678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 9518 PWs) bands (ev): -68.5070 -68.5070 -68.5070 -68.5070 -39.0685 -39.0685 -35.4609 -35.4609 -35.4609 -35.4609 -35.1750 -35.1750 -35.1749 -35.1749 -35.1708 -35.1708 -35.1707 -35.1707 -4.9918 -4.9918 -4.9847 -4.9847 -2.8789 -2.8789 -2.8281 -2.8281 -2.8075 -2.8075 0.7322 0.7322 3.6311 3.6311 4.6584 4.6584 5.9273 5.9273 9.4503 9.4503 10.0283 10.0283 11.6510 11.6510 12.0546 12.0546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0612 ev ! total energy = -384.81561970 Ry Harris-Foulkes estimate = -384.81561970 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.72260980 Ry hartree contribution = 129.28751762 Ry xc contribution = -71.06998448 Ry ewald contribution = -197.31048465 Ry smearing contrib. (-TS) = -0.00005840 Ry convergence has been achieved in 6 iterations Writing output data file LiMg2Tl.save init_run : 1.69s CPU 1.79s WALL ( 1 calls) electrons : 33.70s CPU 35.83s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 1.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.79s CPU 29.15s WALL ( 7 calls) sum_band : 4.62s CPU 4.67s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.03s WALL ( 7 calls) newd : 0.25s CPU 0.28s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.11s WALL ( 480 calls) cegterg : 27.80s CPU 28.07s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.29s WALL ( 224 calls) addusdens : 0.24s CPU 0.24s WALL ( 7 calls) Called by *egterg: h_psi : 21.43s CPU 21.57s WALL ( 1019 calls) s_psi : 0.40s CPU 0.47s WALL ( 1019 calls) g_psi : 0.05s CPU 0.05s WALL ( 763 calls) cdiaghg : 4.15s CPU 4.24s WALL ( 955 calls) cegterg:over : 0.89s CPU 0.83s WALL ( 763 calls) cegterg:upda : 0.88s CPU 0.91s WALL ( 763 calls) cegterg:last : 0.27s CPU 0.25s WALL ( 224 calls) cdiaghg:chol : 0.26s CPU 0.26s WALL ( 955 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 955 calls) cdiaghg:para : 0.24s CPU 0.24s WALL ( 1910 calls) Called by h_psi: h_psi:vloc : 20.14s CPU 20.21s WALL ( 1019 calls) h_psi:vnl : 1.20s CPU 1.26s WALL ( 1019 calls) add_vuspsi : 0.56s CPU 0.56s WALL ( 1019 calls) General routines calbec : 0.79s CPU 0.89s WALL ( 1243 calls) fft : 0.04s CPU 0.04s WALL ( 135 calls) fftw : 22.60s CPU 22.67s WALL ( 128224 calls) Parallel routines fft_scatter : 7.52s CPU 7.41s WALL ( 128359 calls) PWSCF : 38.96s CPU 44.82s WALL This run was terminated on: 20:20:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=