Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36: 0 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 81 22 3131 2899 425 Max 86 82 23 3135 2915 428 Sum 3079 2917 817 112771 104579 15353 bravais-lattice index = 14 lattice parameter (alat) = 10.1554 a.u. unit-cell volume = 740.5891 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.155409 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 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 112771 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 104579 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 744, 56) NL pseudopotentials 0.93 Mb ( 372, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3132) G-vector shells 0.01 Mb ( 698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.54 Mb ( 744, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.28 Mb ( 164, 2, 56) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 45.99009, renormalised to 46.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 51.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 3.3 total cpu time spent up to now is 23.4 secs total energy = -290.33026257 Ry Harris-Foulkes estimate = -290.72760280 Ry estimated scf accuracy < 0.56360615 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.5 total cpu time spent up to now is 32.8 secs total energy = -290.46173444 Ry Harris-Foulkes estimate = -290.76895691 Ry estimated scf accuracy < 0.63814144 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.9 secs total energy = -290.57879304 Ry Harris-Foulkes estimate = -290.58043949 Ry estimated scf accuracy < 0.00374926 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-06, avg # of iterations = 5.2 total cpu time spent up to now is 55.5 secs total energy = -290.58478877 Ry Harris-Foulkes estimate = -290.58631866 Ry estimated scf accuracy < 0.00407103 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-06, avg # of iterations = 1.4 total cpu time spent up to now is 62.4 secs total energy = -290.58508394 Ry Harris-Foulkes estimate = -290.58518211 Ry estimated scf accuracy < 0.00036651 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-07, avg # of iterations = 3.5 total cpu time spent up to now is 73.0 secs total energy = -290.58516591 Ry Harris-Foulkes estimate = -290.58519844 Ry estimated scf accuracy < 0.00007982 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.8 total cpu time spent up to now is 81.4 secs total energy = -290.58518568 Ry Harris-Foulkes estimate = -290.58518733 Ry estimated scf accuracy < 0.00000775 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 90.8 secs total energy = -290.58518681 Ry Harris-Foulkes estimate = -290.58518782 Ry estimated scf accuracy < 0.00000253 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 1.8 total cpu time spent up to now is 97.9 secs total energy = -290.58518696 Ry Harris-Foulkes estimate = -290.58518710 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 108.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13107 PWs) bands (ev): -36.7543 -36.7543 -36.7494 -36.7494 0.7174 0.7174 3.6166 3.6166 3.6356 3.6356 3.6356 3.6356 3.6863 3.6863 4.6954 4.6954 4.6955 4.6955 4.9803 4.9803 4.9804 4.9804 5.6203 5.6203 7.8784 7.8784 7.8784 7.8784 7.9502 7.9502 7.9502 7.9502 8.1356 8.1356 8.5747 8.5747 8.7526 8.7526 8.7526 8.7526 10.1766 10.1766 10.2041 10.2041 10.4743 10.4743 10.4743 10.4743 10.7765 10.7765 10.7765 10.7765 10.9301 10.9301 13.9532 13.9532 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 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 0.2041 ( 13113 PWs) bands (ev): -36.7541 -36.7541 -36.7497 -36.7497 0.9476 0.9476 3.6894 3.6894 3.7798 3.7798 3.7800 3.7800 3.8555 3.8555 4.7682 4.7682 4.7953 4.7953 5.0365 5.0365 5.1152 5.1152 5.7348 5.7348 7.4857 7.4857 7.6495 7.6495 7.8503 7.8503 7.9097 7.9097 7.9639 7.9639 8.3021 8.3021 8.5663 8.5663 8.6031 8.6031 9.1447 9.1447 9.4768 9.4768 9.5616 9.5616 10.3682 10.3682 10.7723 10.7723 11.4603 11.4603 11.6316 11.6316 13.5751 13.5752 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 0.7760 0.7760 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 0.4082 ( 13083 PWs) bands (ev): -36.7535 -36.7535 -36.7503 -36.7503 1.4891 1.4891 3.9401 3.9401 4.0669 4.0669 4.1012 4.1012 4.2879 4.2879 5.0261 5.0261 5.1049 5.1049 5.1986 5.1986 5.5335 5.5335 6.1010 6.1010 6.4658 6.4658 7.0211 7.0211 7.0618 7.0618 7.2974 7.2974 7.7244 7.7244 7.7495 7.7495 8.0079 8.0079 8.0352 8.0352 8.4484 8.4484 8.6297 8.6297 8.8983 8.8983 10.3626 10.3626 10.9464 10.9464 11.5938 11.5938 12.0774 12.0774 13.3835 13.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 13070 PWs) bands (ev): -36.7531 -36.7531 -36.7506 -36.7506 1.8122 1.8122 4.1929 4.1929 4.2010 4.2010 4.4400 4.4400 4.5670 4.5670 5.0937 5.0937 5.4890 5.4890 5.4940 5.4940 5.8268 5.8268 5.9013 5.9013 6.0674 6.0674 6.3586 6.3586 6.6675 6.6675 6.9705 6.9705 7.0428 7.0428 7.1420 7.1420 7.8998 7.8998 7.9834 7.9834 8.1503 8.1503 8.6021 8.6021 8.7636 8.7636 10.3614 10.3614 11.0036 11.0036 11.5226 11.5226 12.1006 12.1006 13.4338 13.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 13113 PWs) bands (ev): -36.7541 -36.7541 -36.7497 -36.7497 0.9476 0.9476 3.6894 3.6894 3.7798 3.7798 3.7800 3.7800 3.8555 3.8555 4.7682 4.7682 4.7953 4.7953 5.0365 5.0365 5.1152 5.1152 5.7348 5.7348 7.4857 7.4857 7.6495 7.6495 7.8503 7.8503 7.9097 7.9097 7.9639 7.9639 8.3021 8.3021 8.5663 8.5663 8.6031 8.6031 9.1447 9.1447 9.4768 9.4768 9.5616 9.5616 10.3682 10.3682 10.7723 10.7723 11.4603 11.4603 11.6316 11.6316 13.5748 13.5749 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 0.7761 0.7761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 13083 PWs) bands (ev): -36.7540 -36.7540 -36.7498 -36.7498 1.0341 1.0341 3.6636 3.6636 3.8495 3.8495 3.8650 3.8650 3.9121 3.9121 4.7255 4.7255 4.8983 4.8983 5.0773 5.0773 5.1246 5.1246 5.7626 5.7626 7.4501 7.4501 7.5487 7.5487 7.7588 7.7588 7.8161 7.8161 7.9311 7.9311 8.3550 8.3550 8.3797 8.3797 8.6102 8.6102 9.1176 9.1176 9.3358 9.3358 9.5437 9.5437 9.7897 9.7897 11.1457 11.1457 11.3112 11.3112 11.5047 11.5047 12.6735 12.6735 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 0.9621 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 13062 PWs) bands (ev): -36.7535 -36.7535 -36.7503 -36.7503 1.5171 1.5171 3.7673 3.7673 4.1414 4.1414 4.1753 4.1753 4.2725 4.2725 4.8684 4.8684 5.1102 5.1102 5.2283 5.2283 5.4457 5.4457 6.0420 6.0420 6.5759 6.5759 7.0445 7.0445 7.2939 7.2939 7.4958 7.4958 7.7450 7.7450 7.7789 7.7789 7.9493 7.9493 8.1574 8.1574 8.5015 8.5015 8.6464 8.6464 9.2475 9.2475 9.6507 9.6507 10.3913 10.3913 11.5653 11.5653 11.8364 11.8364 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 13072 PWs) bands (ev): -36.7529 -36.7529 -36.7508 -36.7508 2.0157 2.0157 4.0846 4.0846 4.3566 4.3566 4.4606 4.4606 4.6673 4.6673 4.9736 4.9736 5.3570 5.3570 5.5119 5.5119 5.7221 5.7221 5.9847 5.9847 6.0699 6.0699 6.4091 6.4091 6.7024 6.7024 6.8476 6.8476 7.2032 7.2032 7.3644 7.3644 7.8138 7.8138 7.9726 7.9726 8.2718 8.2718 8.4387 8.4387 8.7575 8.7575 9.6445 9.6445 10.1570 10.1570 11.5134 11.5134 11.8987 11.8987 14.4080 14.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 13081 PWs) bands (ev): -36.7531 -36.7531 -36.7507 -36.7507 1.8750 1.8750 4.0044 4.0044 4.2831 4.2831 4.3805 4.3805 4.5856 4.5856 5.1240 5.1240 5.1324 5.1324 5.3457 5.3457 5.6310 5.6310 5.9888 5.9888 6.2441 6.2441 6.5836 6.5836 6.7450 6.7450 7.0460 7.0460 7.3826 7.3826 7.5901 7.5901 7.8943 7.8943 8.0011 8.0011 8.3551 8.3551 8.4837 8.4837 8.8137 8.8137 9.6896 9.6896 10.0431 10.0431 11.5286 11.5286 12.1103 12.1103 13.9936 13.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 13103 PWs) bands (ev): -36.7537 -36.7537 -36.7501 -36.7501 1.3046 1.3046 3.7650 3.7650 4.0028 4.0028 4.0227 4.0227 4.1256 4.1256 4.8309 4.8309 4.9712 4.9712 5.1406 5.1406 5.3528 5.3528 5.9427 5.9427 6.8932 6.8932 7.2132 7.2132 7.4882 7.4882 7.7134 7.7134 7.8197 7.8197 7.9288 7.9288 8.0812 8.0812 8.3478 8.3478 8.5666 8.5666 9.2147 9.2147 9.4295 9.4295 9.9002 9.9002 10.0292 10.0292 11.5189 11.5189 12.5929 12.5929 12.8591 12.8591 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 0.0198 0.0198 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 0.3849-0.1361 ( 13083 PWs) bands (ev): -36.7535 -36.7535 -36.7503 -36.7503 1.4891 1.4891 3.9401 3.9401 4.0669 4.0669 4.1013 4.1013 4.2880 4.2880 5.0261 5.0261 5.1049 5.1049 5.1986 5.1986 5.5335 5.5335 6.1010 6.1010 6.4658 6.4658 7.0211 7.0211 7.0618 7.0618 7.2974 7.2974 7.7244 7.7244 7.7495 7.7495 8.0079 8.0079 8.0352 8.0352 8.4484 8.4484 8.6297 8.6297 8.8983 8.8983 10.3626 10.3626 10.9464 10.9464 11.5938 11.5938 12.0774 12.0774 13.3835 13.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 13062 PWs) bands (ev): -36.7535 -36.7535 -36.7503 -36.7503 1.5171 1.5171 3.7673 3.7673 4.1414 4.1414 4.1753 4.1753 4.2725 4.2725 4.8684 4.8684 5.1102 5.1102 5.2283 5.2283 5.4457 5.4457 6.0420 6.0420 6.5759 6.5759 7.0445 7.0445 7.2939 7.2939 7.4958 7.4958 7.7450 7.7450 7.7789 7.7789 7.9493 7.9493 8.1574 8.1574 8.5015 8.5015 8.6464 8.6464 9.2475 9.2475 9.6507 9.6507 10.3913 10.3913 11.5653 11.5653 11.8364 11.8364 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 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 0.2722 ( 13103 PWs) bands (ev): -36.7531 -36.7531 -36.7507 -36.7507 1.9236 1.9236 3.6483 3.6483 4.4433 4.4433 4.4534 4.4534 4.5315 4.5315 4.9248 4.9248 5.3360 5.3360 5.4311 5.4311 5.4888 5.4888 6.1231 6.1231 6.1852 6.1852 6.8086 6.8086 7.1541 7.1541 7.2552 7.2552 7.4988 7.4988 7.5762 7.5762 7.6759 7.6759 7.9929 7.9929 8.2982 8.2982 8.3442 8.3442 8.5597 8.5597 8.9203 8.9203 11.3836 11.3836 11.5722 11.5722 11.6387 11.6387 11.8484 11.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 13069 PWs) bands (ev): -36.7525 -36.7525 -36.7512 -36.7512 2.5249 2.5249 3.5853 3.5853 4.5741 4.5741 4.7892 4.7892 4.9124 4.9124 5.1706 5.1706 5.3166 5.3166 5.5497 5.5497 5.6450 5.6450 6.0088 6.0088 6.2075 6.2075 6.2943 6.2943 6.6562 6.6562 6.8074 6.8074 7.0584 7.0584 7.2399 7.2399 7.5408 7.5408 7.8195 7.8195 8.0779 8.0779 8.2323 8.2323 8.5621 8.5621 8.8211 8.8211 10.2020 10.2020 11.5056 11.5056 11.7490 11.7490 13.2173 13.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 13058 PWs) bands (ev): -36.7524 -36.7524 -36.7512 -36.7512 2.4966 2.4966 3.8908 3.8908 4.5222 4.5222 4.6056 4.6056 4.9808 4.9808 5.0721 5.0721 5.2015 5.2015 5.3844 5.3844 5.5421 5.5421 5.9390 5.9390 5.9954 5.9954 6.4951 6.4951 6.7491 6.7491 6.9826 6.9826 7.2196 7.2196 7.2683 7.2683 7.8067 7.8067 7.8715 7.8715 8.0231 8.0231 8.2181 8.2181 8.6612 8.6612 8.8785 8.8785 9.5107 9.5107 11.5068 11.5068 11.9032 11.9032 14.9070 14.9070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 13081 PWs) bands (ev): -36.7531 -36.7531 -36.7507 -36.7507 1.8750 1.8750 4.0044 4.0044 4.2831 4.2831 4.3806 4.3806 4.5856 4.5856 5.1240 5.1240 5.1324 5.1324 5.3457 5.3457 5.6310 5.6310 5.9888 5.9888 6.2441 6.2441 6.5836 6.5836 6.7450 6.7450 7.0460 7.0460 7.3826 7.3826 7.5901 7.5901 7.8943 7.8943 8.0011 8.0011 8.3551 8.3551 8.4837 8.4837 8.8137 8.8137 9.6896 9.6896 10.0432 10.0432 11.5286 11.5286 12.1103 12.1103 13.9936 13.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 13070 PWs) bands (ev): -36.7531 -36.7531 -36.7506 -36.7506 1.8122 1.8122 4.1929 4.1929 4.2010 4.2010 4.4400 4.4400 4.5670 4.5670 5.0937 5.0937 5.4890 5.4890 5.4940 5.4940 5.8268 5.8268 5.9013 5.9013 6.0674 6.0674 6.3586 6.3586 6.6675 6.6675 6.9705 6.9705 7.0427 7.0427 7.1420 7.1420 7.8998 7.8998 7.9834 7.9834 8.1503 8.1503 8.6021 8.6021 8.7636 8.7636 10.3614 10.3614 11.0036 11.0036 11.5226 11.5226 12.1006 12.1006 13.4338 13.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 13072 PWs) bands (ev): -36.7529 -36.7529 -36.7508 -36.7508 2.0157 2.0157 4.0846 4.0846 4.3566 4.3566 4.4606 4.4606 4.6673 4.6673 4.9736 4.9736 5.3570 5.3570 5.5119 5.5119 5.7221 5.7221 5.9847 5.9847 6.0699 6.0699 6.4091 6.4091 6.7024 6.7024 6.8475 6.8475 7.2032 7.2032 7.3644 7.3644 7.8138 7.8138 7.9726 7.9726 8.2718 8.2718 8.4387 8.4387 8.7575 8.7575 9.6445 9.6445 10.1570 10.1570 11.5134 11.5134 11.8987 11.8987 14.4080 14.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 13069 PWs) bands (ev): -36.7525 -36.7525 -36.7512 -36.7512 2.5249 2.5249 3.5853 3.5853 4.5741 4.5741 4.7892 4.7892 4.9124 4.9124 5.1706 5.1706 5.3166 5.3166 5.5497 5.5497 5.6450 5.6450 6.0088 6.0088 6.2075 6.2075 6.2943 6.2943 6.6562 6.6562 6.8074 6.8074 7.0584 7.0584 7.2399 7.2399 7.5408 7.5408 7.8195 7.8195 8.0779 8.0779 8.2323 8.2323 8.5621 8.5621 8.8211 8.8211 10.2020 10.2020 11.5056 11.5056 11.7490 11.7490 13.2173 13.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 13064 PWs) bands (ev): -36.7518 -36.7518 -36.7518 -36.7518 3.0754 3.0754 3.0754 3.0754 4.8138 4.8138 4.8139 4.8139 5.1763 5.1763 5.1764 5.1764 5.6249 5.6249 5.6249 5.6249 5.8414 5.8414 5.8414 5.8414 6.3750 6.3750 6.3750 6.3750 6.4075 6.4075 6.4075 6.4075 6.8972 6.8972 6.8972 6.8972 7.4550 7.4550 7.4550 7.4550 8.0043 8.0043 8.0043 8.0043 8.5998 8.5998 8.5998 8.5998 11.4692 11.4692 11.4692 11.4692 11.7083 11.7083 11.7083 11.7083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 13062 PWs) bands (ev): -36.7535 -36.7535 -36.7503 -36.7503 1.5171 1.5171 3.7673 3.7673 4.1414 4.1414 4.1753 4.1753 4.2725 4.2725 4.8684 4.8684 5.1102 5.1102 5.2283 5.2283 5.4457 5.4457 6.0420 6.0420 6.5759 6.5759 7.0445 7.0445 7.2939 7.2939 7.4958 7.4958 7.7450 7.7450 7.7789 7.7789 7.9493 7.9493 8.1574 8.1574 8.5015 8.5015 8.6464 8.6464 9.2475 9.2475 9.6507 9.6507 10.3913 10.3913 11.5653 11.5653 11.8364 11.8364 13.1884 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 13103 PWs) bands (ev): -36.7537 -36.7537 -36.7501 -36.7501 1.3046 1.3046 3.7650 3.7650 4.0028 4.0028 4.0227 4.0227 4.1256 4.1256 4.8309 4.8309 4.9712 4.9712 5.1406 5.1406 5.3528 5.3528 5.9427 5.9427 6.8932 6.8932 7.2132 7.2132 7.4882 7.4882 7.7135 7.7135 7.8197 7.8197 7.9288 7.9288 8.0812 8.0812 8.3478 8.3478 8.5666 8.5666 9.2147 9.2147 9.4295 9.4295 9.9002 9.9002 10.0292 10.0292 11.5189 11.5189 12.5929 12.5929 12.8591 12.8591 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 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 13083 PWs) bands (ev): -36.7529 -36.7529 -36.7508 -36.7508 2.0753 2.0753 3.8041 3.8041 4.3896 4.3896 4.5628 4.5628 4.6688 4.6688 5.0652 5.0652 5.2337 5.2337 5.3705 5.3705 5.5494 5.5494 5.9821 5.9821 6.3242 6.3242 6.5067 6.5067 6.7542 6.7542 7.1063 7.1063 7.3092 7.3092 7.5714 7.5714 7.7228 7.7228 8.0078 8.0078 8.2388 8.2388 8.4597 8.4597 8.6579 8.6579 9.4176 9.4176 10.0526 10.0526 10.6638 10.6638 12.8561 12.8561 13.4162 13.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 13058 PWs) bands (ev): -36.7524 -36.7524 -36.7513 -36.7513 2.5023 2.5023 3.8552 3.8552 4.5427 4.5427 4.6216 4.6216 4.8167 4.8167 5.0676 5.0676 5.3139 5.3139 5.5064 5.5064 5.6569 5.6569 5.9559 5.9559 6.0691 6.0691 6.2232 6.2232 6.7460 6.7460 6.9371 6.9371 7.1182 7.1182 7.2601 7.2601 7.6992 7.6992 7.9351 7.9351 8.0656 8.0656 8.2728 8.2728 8.6138 8.6138 9.1002 9.1002 9.8172 9.8172 10.5305 10.5305 12.8871 12.8871 14.2768 14.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 13072 PWs) bands (ev): -36.7529 -36.7529 -36.7508 -36.7508 2.0157 2.0157 4.0846 4.0846 4.3566 4.3566 4.4606 4.4606 4.6673 4.6673 4.9736 4.9736 5.3570 5.3570 5.5119 5.5119 5.7221 5.7221 5.9847 5.9847 6.0699 6.0699 6.4091 6.4091 6.7024 6.7024 6.8475 6.8475 7.2032 7.2032 7.3644 7.3644 7.8138 7.8138 7.9726 7.9726 8.2718 8.2718 8.4387 8.4387 8.7575 8.7575 9.6445 9.6445 10.1570 10.1570 11.5135 11.5135 11.8987 11.8987 14.4080 14.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 13081 PWs) bands (ev): -36.7531 -36.7531 -36.7507 -36.7507 1.8750 1.8750 4.0044 4.0044 4.2831 4.2831 4.3806 4.3806 4.5856 4.5856 5.1240 5.1240 5.1324 5.1324 5.3457 5.3457 5.6310 5.6310 5.9888 5.9888 6.2441 6.2441 6.5836 6.5836 6.7450 6.7450 7.0460 7.0460 7.3826 7.3826 7.5901 7.5901 7.8943 7.8943 8.0011 8.0011 8.3551 8.3551 8.4837 8.4837 8.8137 8.8137 9.6896 9.6896 10.0432 10.0432 11.5286 11.5286 12.1103 12.1103 13.9936 13.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 13083 PWs) bands (ev): -36.7529 -36.7529 -36.7508 -36.7508 2.0753 2.0753 3.8041 3.8041 4.3896 4.3896 4.5628 4.5628 4.6688 4.6688 5.0652 5.0652 5.2337 5.2337 5.3705 5.3705 5.5494 5.5494 5.9821 5.9821 6.3242 6.3242 6.5067 6.5067 6.7542 6.7542 7.1063 7.1063 7.3092 7.3092 7.5714 7.5714 7.7228 7.7228 8.0078 8.0078 8.2388 8.2388 8.4597 8.4597 8.6579 8.6579 9.4176 9.4176 10.0526 10.0526 10.6638 10.6638 12.8561 12.8561 13.4162 13.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 13069 PWs) bands (ev): -36.7525 -36.7525 -36.7512 -36.7512 2.5249 2.5249 3.5853 3.5853 4.5741 4.5741 4.7892 4.7892 4.9124 4.9124 5.1706 5.1706 5.3166 5.3166 5.5497 5.5497 5.6450 5.6450 6.0088 6.0088 6.2075 6.2075 6.2943 6.2943 6.6562 6.6562 6.8074 6.8074 7.0584 7.0584 7.2399 7.2399 7.5408 7.5408 7.8195 7.8195 8.0779 8.0779 8.2323 8.2323 8.5621 8.5621 8.8211 8.8211 10.2020 10.2020 11.5056 11.5056 11.7490 11.7490 13.2173 13.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 13046 PWs) bands (ev): -36.7518 -36.7518 -36.7518 -36.7518 3.1459 3.1459 3.1686 3.1686 4.6191 4.6191 4.7158 4.7158 5.0352 5.0352 5.3292 5.3292 5.4179 5.4179 5.5166 5.5166 5.7129 5.7129 5.9610 5.9610 6.1582 6.1582 6.2427 6.2427 6.3309 6.3309 6.8236 6.8236 7.0455 7.0455 7.1195 7.1195 7.5160 7.5160 7.7392 7.7392 8.1004 8.1004 8.1235 8.1235 8.6633 8.6633 8.7394 8.7394 10.1359 10.1359 10.3331 10.3331 13.1604 13.1604 13.2297 13.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 13058 PWs) bands (ev): -36.7524 -36.7524 -36.7513 -36.7513 2.5024 2.5024 3.8552 3.8552 4.5427 4.5427 4.6216 4.6216 4.8167 4.8167 5.0676 5.0676 5.3139 5.3139 5.5064 5.5064 5.6569 5.6569 5.9559 5.9559 6.0691 6.0691 6.2232 6.2232 6.7460 6.7460 6.9371 6.9371 7.1182 7.1182 7.2601 7.2601 7.6992 7.6992 7.9351 7.9351 8.0656 8.0656 8.2728 8.2728 8.6138 8.6138 9.1002 9.1002 9.8172 9.8172 10.5305 10.5305 12.8871 12.8871 14.2768 14.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 13058 PWs) bands (ev): -36.7524 -36.7524 -36.7512 -36.7512 2.4966 2.4966 3.8908 3.8908 4.5222 4.5222 4.6056 4.6056 4.9808 4.9808 5.0721 5.0721 5.2015 5.2015 5.3844 5.3844 5.5421 5.5421 5.9389 5.9389 5.9954 5.9954 6.4951 6.4951 6.7491 6.7491 6.9826 6.9826 7.2196 7.2196 7.2683 7.2683 7.8067 7.8067 7.8716 7.8716 8.0231 8.0231 8.2181 8.2181 8.6612 8.6612 8.8785 8.8785 9.5107 9.5107 11.5068 11.5068 11.9032 11.9032 14.9070 14.9070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 13058 PWs) bands (ev): -36.7524 -36.7524 -36.7513 -36.7513 2.5024 2.5024 3.8552 3.8552 4.5427 4.5427 4.6216 4.6216 4.8167 4.8167 5.0676 5.0676 5.3139 5.3139 5.5064 5.5064 5.6569 5.6569 5.9559 5.9559 6.0691 6.0691 6.2232 6.2232 6.7460 6.7460 6.9371 6.9371 7.1182 7.1182 7.2601 7.2601 7.6992 7.6992 7.9351 7.9351 8.0656 8.0656 8.2728 8.2728 8.6138 8.6138 9.1002 9.1002 9.8172 9.8172 10.5305 10.5305 12.8871 12.8871 14.2768 14.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1616 ev ! total energy = -290.58518707 Ry Harris-Foulkes estimate = -290.58518708 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.18701649 Ry hartree contribution = 51.32523374 Ry xc contribution = -101.73532998 Ry ewald contribution = -210.98799891 Ry smearing contrib. (-TS) = -0.00007543 Ry convergence has been achieved in 10 iterations Writing output data file LiPt2.save init_run : 4.08s CPU 4.21s WALL ( 1 calls) electrons : 101.81s CPU 102.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 3.89s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 86.70s CPU 87.41s WALL ( 11 calls) sum_band : 14.18s CPU 14.28s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 0.79s CPU 0.82s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.42s WALL ( 736 calls) cegterg : 81.07s CPU 81.63s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.60s WALL ( 352 calls) addusdens : 0.51s CPU 0.53s WALL ( 11 calls) Called by *egterg: h_psi : 63.00s CPU 63.57s WALL ( 1397 calls) s_psi : 3.08s CPU 2.95s WALL ( 1397 calls) g_psi : 0.16s CPU 0.17s WALL ( 1013 calls) cdiaghg : 7.99s CPU 8.16s WALL ( 1333 calls) cegterg:over : 3.04s CPU 3.04s WALL ( 1013 calls) cegterg:upda : 2.71s CPU 2.70s WALL ( 1013 calls) cegterg:last : 1.27s CPU 1.25s WALL ( 384 calls) cdiaghg:chol : 0.49s CPU 0.49s WALL ( 1333 calls) cdiaghg:inve : 0.31s CPU 0.30s WALL ( 1333 calls) cdiaghg:para : 0.44s CPU 0.49s WALL ( 2666 calls) Called by h_psi: h_psi:vloc : 56.50s CPU 56.97s WALL ( 1397 calls) h_psi:vnl : 6.24s CPU 6.35s WALL ( 1397 calls) add_vuspsi : 3.12s CPU 3.21s WALL ( 1397 calls) General routines calbec : 4.13s CPU 4.19s WALL ( 1749 calls) fft : 0.13s CPU 0.14s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 62.82s CPU 63.29s WALL ( 271184 calls) interpolate : 0.07s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 19.53s CPU 19.41s WALL ( 271607 calls) PWSCF : 1m50.51s CPU 1m53.16s WALL This run was terminated on: 20:37:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=