Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:24:20 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 24 17 4 1566 953 137 Max 25 18 5 1572 969 153 Sum 1731 1261 359 112955 69287 10679 bravais-lattice index = 14 lattice parameter (alat) = 7.3741 a.u. unit-cell volume = 1541.7317 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.374089 celldm(2)= 1.506586 celldm(3)= 2.577008 celldm(4)= 0.138827 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.506586 0.000000 ) a(3) = ( 0.000000 0.357759 2.552054 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.663752 -0.093048 ) b(3) = ( 0.000000 0.000000 0.391841 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Hf 12.00 178.49000 Hf( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1306138), wk = 0.0166667 k( 3) = ( 0.0000000 0.1327505 -0.0186096), wk = 0.0166667 k( 4) = ( 0.0000000 0.1327505 0.1120042), wk = 0.0166667 k( 5) = ( 0.0000000 0.1327505 -0.1492234), wk = 0.0166667 k( 6) = ( 0.0000000 0.2655009 -0.0372192), wk = 0.0166667 k( 7) = ( 0.0000000 0.2655009 0.0933945), wk = 0.0166667 k( 8) = ( 0.0000000 0.2655009 -0.1678330), wk = 0.0166667 k( 9) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0166667 k( 10) = ( 0.1250000 -0.0000000 0.1306138), wk = 0.0333333 k( 11) = ( 0.1250000 0.1327505 -0.0186096), wk = 0.0333333 k( 12) = ( 0.1250000 0.1327505 0.1120042), wk = 0.0333333 k( 13) = ( 0.1250000 0.1327505 -0.1492234), wk = 0.0333333 k( 14) = ( 0.1250000 0.2655009 -0.0372192), wk = 0.0333333 k( 15) = ( 0.1250000 0.2655009 0.0933945), wk = 0.0333333 k( 16) = ( 0.1250000 0.2655009 -0.1678330), wk = 0.0333333 k( 17) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 -0.0000000 0.1306138), wk = 0.0333333 k( 19) = ( 0.2500000 0.1327505 -0.0186096), wk = 0.0333333 k( 20) = ( 0.2500000 0.1327505 0.1120042), wk = 0.0333333 k( 21) = ( 0.2500000 0.1327505 -0.1492234), wk = 0.0333333 k( 22) = ( 0.2500000 0.2655009 -0.0372192), wk = 0.0333333 k( 23) = ( 0.2500000 0.2655009 0.0933945), wk = 0.0333333 k( 24) = ( 0.2500000 0.2655009 -0.1678330), wk = 0.0333333 k( 25) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0166667 k( 26) = ( 0.3750000 -0.0000000 0.1306138), wk = 0.0333333 k( 27) = ( 0.3750000 0.1327505 -0.0186096), wk = 0.0333333 k( 28) = ( 0.3750000 0.1327505 0.1120042), wk = 0.0333333 k( 29) = ( 0.3750000 0.1327505 -0.1492234), wk = 0.0333333 k( 30) = ( 0.3750000 0.2655009 -0.0372192), wk = 0.0333333 k( 31) = ( 0.3750000 0.2655009 0.0933945), wk = 0.0333333 k( 32) = ( 0.3750000 0.2655009 -0.1678330), wk = 0.0333333 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.1306138), wk = 0.0166667 k( 35) = ( -0.5000000 0.1327505 -0.0186096), wk = 0.0166667 k( 36) = ( -0.5000000 0.1327505 0.1120042), wk = 0.0166667 k( 37) = ( -0.5000000 0.1327505 -0.1492234), wk = 0.0166667 k( 38) = ( -0.5000000 0.2655009 -0.0372192), wk = 0.0166667 k( 39) = ( -0.5000000 0.2655009 0.0933945), wk = 0.0166667 k( 40) = ( -0.5000000 0.2655009 -0.1678330), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0166667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0166667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0166667 k( 9) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0166667 k( 10) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0333333 k( 11) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.1250000 0.2000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.1250000 0.2000000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.1250000 0.4000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.1250000 0.4000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0333333 k( 20) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0333333 k( 25) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0166667 k( 26) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0333333 k( 27) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0333333 k( 28) = ( 0.3750000 0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( 0.3750000 0.2000000 -0.3333333), wk = 0.0333333 k( 30) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0333333 k( 31) = ( 0.3750000 0.4000000 0.3333333), wk = 0.0333333 k( 32) = ( 0.3750000 0.4000000 -0.3333333), wk = 0.0333333 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0166667 k( 35) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0166667 k( 36) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0166667 k( 37) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0166667 k( 38) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 39) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0166667 k( 40) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0166667 Dense grid: 112955 G-vectors FFT dimensions: ( 40, 60, 100) Smooth grid: 69287 G-vectors FFT dimensions: ( 36, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 268, 72) NL pseudopotentials 0.56 Mb ( 134, 272) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1570) G-vector shells 0.01 Mb ( 1522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 268, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.60 Mb ( 272, 2, 72) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 59.99507, renormalised to 60.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 40.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 2.8 total cpu time spent up to now is 30.1 secs total energy = -421.69615146 Ry Harris-Foulkes estimate = -421.81581869 Ry estimated scf accuracy < 0.19921097 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 4.8 total cpu time spent up to now is 47.9 secs total energy = -421.49909049 Ry Harris-Foulkes estimate = -421.96607673 Ry estimated scf accuracy < 1.71657194 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 5.0 total cpu time spent up to now is 65.0 secs total energy = -421.76005695 Ry Harris-Foulkes estimate = -421.79385003 Ry estimated scf accuracy < 0.13703081 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.1 total cpu time spent up to now is 75.7 secs total energy = -421.77369196 Ry Harris-Foulkes estimate = -421.77788605 Ry estimated scf accuracy < 0.00988139 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.5 total cpu time spent up to now is 91.1 secs total energy = -421.77618161 Ry Harris-Foulkes estimate = -421.77681228 Ry estimated scf accuracy < 0.00132666 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 3.8 total cpu time spent up to now is 104.8 secs total energy = -421.77648523 Ry Harris-Foulkes estimate = -421.77655734 Ry estimated scf accuracy < 0.00022024 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 115.6 secs total energy = -421.77651288 Ry Harris-Foulkes estimate = -421.77652011 Ry estimated scf accuracy < 0.00002330 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 3.7 total cpu time spent up to now is 129.3 secs total energy = -421.77651944 Ry Harris-Foulkes estimate = -421.77652016 Ry estimated scf accuracy < 0.00000169 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 3.8 total cpu time spent up to now is 143.8 secs total energy = -421.77651982 Ry Harris-Foulkes estimate = -421.77652027 Ry estimated scf accuracy < 0.00000154 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 154.0 secs total energy = -421.77651987 Ry Harris-Foulkes estimate = -421.77651995 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 4.2 total cpu time spent up to now is 168.9 secs total energy = -421.77651994 Ry Harris-Foulkes estimate = -421.77651996 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 179.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8661 PWs) bands (ev): -53.7493 -53.7493 -53.7489 -53.7489 -28.0873 -28.0873 -28.0843 -28.0843 -20.4179 -20.4179 -20.4106 -20.4106 -20.3665 -20.3665 -20.3526 -20.3526 -5.3600 -5.3600 -4.9694 -4.9694 -3.3930 -3.3930 -2.1923 -2.1923 -1.3667 -1.3667 -0.8131 -0.8131 2.4611 2.4611 2.6393 2.6393 3.4260 3.4260 3.5976 3.5976 4.0785 4.0785 5.3759 5.3759 5.4695 5.4695 5.5846 5.5846 6.5151 6.5151 6.8907 6.8907 7.4933 7.4933 7.6340 7.6340 7.9101 7.9101 8.2122 8.2122 8.6759 8.6759 8.8032 8.8032 9.1853 9.1853 9.2841 9.2841 10.4579 10.4579 10.5861 10.5861 11.0532 11.0532 11.1603 11.1603 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 0.9997 0.9997 0.2456 0.2456 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 0.1306 ( 8662 PWs) bands (ev): -53.7493 -53.7493 -53.7489 -53.7489 -28.0874 -28.0874 -28.0842 -28.0842 -20.4180 -20.4180 -20.4106 -20.4106 -20.3665 -20.3665 -20.3526 -20.3526 -5.2795 -5.2795 -5.0825 -5.0825 -3.3431 -3.3431 -2.2133 -2.2133 -1.2263 -1.2263 -0.9499 -0.9499 2.4463 2.4463 2.7346 2.7346 2.8776 2.8776 3.6758 3.6758 4.7493 4.7493 5.4151 5.4151 5.5500 5.5500 5.6393 5.6393 6.5202 6.5202 6.5879 6.5879 6.9878 6.9878 7.7727 7.7727 8.0771 8.0771 8.2777 8.2777 8.4425 8.4425 8.7698 8.7698 9.0680 9.0680 9.3713 9.3713 10.5206 10.5206 10.5871 10.5871 11.1838 11.1838 11.1998 11.1998 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 0.7922 0.7922 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 0.1328-0.0186 ( 8652 PWs) bands (ev): -53.7493 -53.7493 -53.7489 -53.7489 -28.0873 -28.0873 -28.0843 -28.0843 -20.4175 -20.4175 -20.4111 -20.4111 -20.3664 -20.3664 -20.3529 -20.3529 -5.2520 -5.2520 -4.9090 -4.9090 -3.3223 -3.3223 -2.4262 -2.4262 -1.6390 -1.6390 -1.2194 -1.2194 2.9231 2.9231 3.1445 3.1445 3.6486 3.6486 4.0522 4.0522 4.4042 4.4042 5.1935 5.1935 5.5275 5.5275 5.6255 5.6255 6.4237 6.4237 6.6609 6.6609 7.0382 7.0382 7.5673 7.5673 7.8198 7.8198 8.2208 8.2208 8.6089 8.6089 8.8184 8.8184 9.1006 9.1006 9.3249 9.3249 9.8206 9.8206 10.7578 10.7578 10.9280 10.9280 11.1385 11.1385 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 0.0966 0.0966 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 0.1328 0.1120 ( 8640 PWs) bands (ev): -53.7493 -53.7493 -53.7489 -53.7489 -28.0873 -28.0873 -28.0843 -28.0843 -20.4175 -20.4175 -20.4111 -20.4111 -20.3664 -20.3664 -20.3529 -20.3529 -5.2026 -5.2026 -4.9761 -4.9761 -3.3094 -3.3094 -2.3921 -2.3921 -1.7010 -1.7010 -1.1600 -1.1600 2.6466 2.6466 3.3176 3.3176 3.4541 3.4541 4.2112 4.2112 4.5047 4.5047 5.3083 5.3083 5.5051 5.5051 5.6544 5.6544 6.5356 6.5356 6.8243 6.8243 7.1502 7.1502 7.5530 7.5530 7.6797 7.6797 8.0389 8.0389 8.3125 8.3125 8.7066 8.7066 8.8999 8.8999 9.3960 9.3960 9.8481 9.8481 10.6886 10.6886 11.0251 11.0251 11.2344 11.2344 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 0.9975 0.9975 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1328-0.1492 ( 8645 PWs) bands (ev): -53.7493 -53.7493 -53.7489 -53.7489 -28.0873 -28.0873 -28.0843 -28.0843 -20.4175 -20.4175 -20.4111 -20.4111 -20.3664 -20.3664 -20.3529 -20.3529 -5.1560 -5.1560 -5.0329 -5.0329 -3.2979 -3.2979 -2.4107 -2.4107 -1.5055 -1.5055 -1.3548 -1.3548 2.6918 2.6918 3.2610 3.2610 3.3660 3.3660 4.2269 4.2269 4.7144 4.7144 5.4649 5.4649 5.5901 5.5901 5.7297 5.7297 6.2167 6.2167 6.6397 6.6397 6.8798 6.8798 7.5428 7.5428 7.6115 7.6115 8.1845 8.1845 8.5089 8.5089 8.8114 8.8114 8.8595 8.8595 9.4678 9.4678 9.8772 9.8772 10.6748 10.6748 11.0120 11.0120 11.2571 11.2571 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 0.1518 0.1518 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2655-0.0372 ( 8651 PWs) bands (ev): -53.7493 -53.7493 -53.7490 -53.7490 -28.0872 -28.0872 -28.0845 -28.0845 -20.4167 -20.4167 -20.4122 -20.4122 -20.3663 -20.3663 -20.3535 -20.3535 -5.0091 -5.0091 -4.8284 -4.8284 -3.2953 -3.2953 -2.6644 -2.6644 -2.0239 -2.0239 -1.7937 -1.7937 3.2200 3.2200 3.8424 3.8424 4.5405 4.5405 4.7638 4.7638 5.0570 5.0570 5.4311 5.4311 5.6245 5.6245 5.7016 5.7016 5.9095 5.9095 6.3918 6.3918 6.7024 6.7024 7.1007 7.1007 7.9583 7.9583 8.1709 8.1709 8.4089 8.4089 8.7462 8.7462 8.8292 8.8292 9.0027 9.0027 9.3843 9.3843 9.6221 9.6221 10.1966 10.1966 10.8954 10.8954 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 0.9555 0.9555 0.0460 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2655 0.0934 ( 8632 PWs) bands (ev): -53.7493 -53.7493 -53.7489 -53.7489 -28.0871 -28.0871 -28.0845 -28.0845 -20.4166 -20.4166 -20.4122 -20.4122 -20.3663 -20.3663 -20.3535 -20.3535 -4.9964 -4.9964 -4.8391 -4.8391 -3.2943 -3.2943 -2.7264 -2.7264 -2.0291 -2.0291 -1.6919 -1.6919 3.0526 3.0526 3.5636 3.5636 4.5561 4.5561 4.9507 4.9507 5.2752 5.2752 5.4805 5.4805 5.6382 5.6382 5.6949 5.6949 6.1818 6.1818 6.5900 6.5900 6.8978 6.8978 7.2531 7.2531 7.4821 7.4821 7.8425 7.8425 8.3272 8.3272 8.5455 8.5455 8.6476 8.6476 8.9835 8.9835 9.2863 9.2863 9.4412 9.4412 10.4294 10.4294 11.0081 11.0081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2655-0.1678 ( 8627 PWs) bands (ev): -53.7493 -53.7493 -53.7489 -53.7489 -28.0870 -28.0870 -28.0845 -28.0845 -20.4166 -20.4166 -20.4122 -20.4122 -20.3662 -20.3662 -20.3535 -20.3535 -4.9332 -4.9332 -4.9079 -4.9079 -3.3251 -3.3251 -2.6559 -2.6559 -1.9732 -1.9732 -1.7895 -1.7895 2.9322 2.9322 3.8583 3.8583 4.4101 4.4101 4.8341 4.8341 5.4022 5.4022 5.5793 5.5793 5.6214 5.6214 5.7800 5.7800 6.1798 6.1798 6.3629 6.3629 6.8017 6.8017 7.1522 7.1522 7.4647 7.4647 8.0552 8.0552 8.3973 8.3973 8.5740 8.5740 8.6305 8.6305 8.9887 8.9887 9.1570 9.1570 9.5430 9.5430 10.4027 10.4027 11.0193 11.0193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 8645 PWs) bands (ev): -53.7491 -53.7491 -53.7488 -53.7488 -28.0886 -28.0886 -28.0853 -28.0853 -20.4240 -20.4240 -20.4151 -20.4151 -20.3680 -20.3680 -20.3535 -20.3535 -5.2670 -5.2670 -4.9097 -4.9097 -3.3275 -3.3275 -2.1423 -2.1423 -1.2947 -1.2947 -0.7956 -0.7956 2.5572 2.5572 2.6607 2.6607 3.5061 3.5061 3.7167 3.7167 4.0414 4.0414 5.0669 5.0669 5.3450 5.3450 5.3993 5.3993 5.8899 5.8899 6.7514 6.7514 7.0763 7.0763 7.4974 7.4974 7.8671 7.8671 7.9601 7.9601 8.2572 8.2572 8.6106 8.6106 9.1950 9.1950 9.5656 9.5656 10.5493 10.5493 10.6974 10.6974 11.1014 11.1014 11.1807 11.1807 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 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 = 0.1250-0.0000 0.1306 ( 8652 PWs) bands (ev): -53.7491 -53.7491 -53.7488 -53.7488 -28.0887 -28.0887 -28.0853 -28.0853 -20.4240 -20.4240 -20.4151 -20.4151 -20.3680 -20.3680 -20.3535 -20.3535 -5.1953 -5.1953 -5.0078 -5.0078 -3.2878 -3.2878 -2.1599 -2.1599 -1.1705 -1.1705 -0.9161 -0.9161 2.5570 2.5570 2.7809 2.7809 2.9604 2.9604 3.7718 3.7718 4.6594 4.6594 5.0290 5.0290 5.2736 5.2736 5.5268 5.5268 5.8923 5.8923 6.6295 6.6295 6.9972 6.9972 7.2971 7.2971 7.6093 7.6093 8.0887 8.0887 8.4446 8.4446 8.6914 8.6914 8.9518 8.9518 9.9539 9.9539 10.5005 10.5005 10.6788 10.6788 10.9291 10.9291 11.1311 11.1311 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 0.9992 0.9992 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 = 0.1250 0.1328-0.0186 ( 8647 PWs) bands (ev): -53.7491 -53.7491 -53.7488 -53.7488 -28.0886 -28.0886 -28.0853 -28.0853 -20.4238 -20.4238 -20.4155 -20.4155 -20.3679 -20.3679 -20.3539 -20.3539 -5.1618 -5.1618 -4.8486 -4.8486 -3.2541 -3.2541 -2.3608 -2.3608 -1.5741 -1.5741 -1.1989 -1.1989 2.9908 2.9908 3.2334 3.2334 3.7116 3.7116 4.0865 4.0865 4.3529 4.3529 5.0767 5.0767 5.1969 5.1969 5.4645 5.4645 5.9219 5.9219 6.4438 6.4438 6.8424 6.8424 7.3270 7.3270 7.6054 7.6054 7.9553 7.9553 8.2593 8.2593 8.5457 8.5457 9.2709 9.2709 9.5536 9.5536 9.9960 9.9960 10.7052 10.7052 11.0566 11.0566 11.2440 11.2440 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 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 = 0.1250 0.1328 0.1120 ( 8643 PWs) bands (ev): -53.7491 -53.7491 -53.7488 -53.7488 -28.0886 -28.0886 -28.0853 -28.0853 -20.4238 -20.4238 -20.4155 -20.4155 -20.3679 -20.3679 -20.3538 -20.3538 -5.1182 -5.1182 -4.9062 -4.9062 -3.2454 -3.2454 -2.3303 -2.3303 -1.6316 -1.6316 -1.1469 -1.1469 2.7919 2.7919 3.3871 3.3871 3.5041 3.5041 4.1910 4.1910 4.5283 4.5283 5.0157 5.0157 5.1982 5.1982 5.5562 5.5562 6.0010 6.0010 6.4528 6.4528 6.8926 6.8926 7.1455 7.1455 7.6926 7.6926 7.8732 7.8732 8.2236 8.2236 8.4291 8.4291 9.2105 9.2105 9.8780 9.8780 9.9942 9.9942 10.6923 10.6923 11.0140 11.0140 11.1959 11.1959 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 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 = 0.1250 0.1328-0.1492 ( 8657 PWs) bands (ev): -53.7491 -53.7491 -53.7488 -53.7488 -28.0887 -28.0887 -28.0854 -28.0854 -20.4238 -20.4238 -20.4155 -20.4155 -20.3679 -20.3679 -20.3539 -20.3539 -5.0777 -5.0777 -4.9551 -4.9551 -3.2352 -3.2352 -2.3491 -2.3491 -1.4480 -1.4480 -1.3257 -1.3257 2.8410 2.8410 3.3453 3.3453 3.4046 3.4046 4.1801 4.1801 4.7318 4.7318 5.1222 5.1222 5.1745 5.1745 5.5968 5.5968 5.9711 5.9711 6.4049 6.4049 6.7414 6.7414 7.0798 7.0798 7.4786 7.4786 7.9119 7.9119 8.2337 8.2337 8.7485 8.7485 9.1143 9.1143 9.8669 9.8669 10.0286 10.0286 10.5714 10.5714 10.9649 10.9649 11.1159 11.1159 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 0.9480 0.9480 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 = 0.1250 0.2655-0.0372 ( 8650 PWs) bands (ev): -53.7491 -53.7491 -53.7488 -53.7488 -28.0885 -28.0885 -28.0855 -28.0855 -20.4233 -20.4233 -20.4162 -20.4162 -20.3678 -20.3678 -20.3545 -20.3545 -4.9279 -4.9279 -4.7634 -4.7634 -3.2052 -3.2052 -2.6103 -2.6103 -1.9620 -1.9620 -1.7572 -1.7572 3.3014 3.3014 3.9022 3.9022 4.5419 4.5419 4.7061 4.7061 5.0045 5.0045 5.1010 5.1010 5.3210 5.3210 5.6161 5.6161 5.7593 5.7593 6.2298 6.2298 6.4858 6.4858 6.9293 6.9293 7.6313 7.6313 7.8483 7.8483 8.1864 8.1864 8.2844 8.2844 8.8641 8.8641 9.2917 9.2917 9.5448 9.5448 9.7303 9.7303 10.3279 10.3279 10.8274 10.8274 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655 0.0934 ( 8644 PWs) bands (ev): -53.7491 -53.7491 -53.7488 -53.7488 -28.0885 -28.0885 -28.0855 -28.0855 -20.4233 -20.4233 -20.4162 -20.4162 -20.3678 -20.3678 -20.3545 -20.3545 -4.9171 -4.9171 -4.7724 -4.7724 -3.2038 -3.2038 -2.6603 -2.6603 -1.9748 -1.9748 -1.6694 -1.6694 3.1731 3.1731 3.7029 3.7029 4.5191 4.5191 4.9034 4.9034 5.0760 5.0760 5.1855 5.1855 5.3869 5.3869 5.6053 5.6053 5.7114 5.7114 6.4231 6.4231 6.6376 6.6376 6.9937 6.9937 7.5087 7.5087 7.7258 7.7258 7.8690 7.8690 8.2291 8.2291 8.8056 8.8056 9.2838 9.2838 9.7058 9.7058 9.9183 9.9183 10.4144 10.4144 10.7662 10.7662 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 0.2143 0.2143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655-0.1678 ( 8643 PWs) bands (ev): -53.7491 -53.7491 -53.7488 -53.7488 -28.0885 -28.0885 -28.0855 -28.0855 -20.4233 -20.4233 -20.4162 -20.4162 -20.3678 -20.3678 -20.3545 -20.3545 -4.8657 -4.8657 -4.8283 -4.8283 -3.2315 -3.2315 -2.6001 -2.6001 -1.9230 -1.9230 -1.7549 -1.7549 3.0769 3.0769 3.9529 3.9529 4.3579 4.3579 4.8729 4.8729 5.0734 5.0734 5.2186 5.2186 5.4104 5.4104 5.6926 5.6926 5.8124 5.8124 6.2788 6.2788 6.5319 6.5319 6.9402 6.9402 7.3713 7.3713 7.7826 7.7826 8.0302 8.0302 8.3373 8.3373 8.8825 8.8825 9.0845 9.0845 9.6675 9.6675 9.9041 9.9041 10.4649 10.4649 10.7400 10.7400 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8654 PWs) bands (ev): -53.7486 -53.7486 -53.7483 -53.7483 -28.0915 -28.0915 -28.0882 -28.0882 -20.4403 -20.4403 -20.4307 -20.4307 -20.3667 -20.3667 -20.3543 -20.3543 -5.0272 -5.0272 -4.7636 -4.7636 -3.1308 -3.1308 -2.0524 -2.0524 -1.1061 -1.1061 -0.7610 -0.7610 2.7220 2.7220 2.7934 2.7934 3.4494 3.4494 3.8526 3.8526 4.0529 4.0529 4.4267 4.4267 4.9171 4.9171 5.2786 5.2786 5.4384 5.4384 5.9497 5.9497 6.4840 6.4840 6.8656 6.8656 7.2789 7.2789 7.6218 7.6218 7.8945 7.8945 8.0589 8.0589 9.6634 9.6634 9.8809 9.8809 10.5298 10.5298 10.8044 10.8044 11.1611 11.1611 11.2823 11.2823 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 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 = 0.2500-0.0000 0.1306 ( 8655 PWs) bands (ev): -53.7486 -53.7486 -53.7483 -53.7483 -28.0915 -28.0915 -28.0881 -28.0881 -20.4403 -20.4403 -20.4307 -20.4307 -20.3667 -20.3667 -20.3543 -20.3543 -4.9824 -4.9824 -4.8201 -4.8201 -3.1146 -3.1146 -2.0607 -2.0607 -1.0327 -1.0327 -0.8311 -0.8311 2.7876 2.7876 2.8287 2.8287 3.2941 3.2941 3.8673 3.8673 3.9588 3.9588 4.5124 4.5124 4.9025 4.9025 5.2404 5.2404 5.4648 5.4648 6.1412 6.1412 6.5046 6.5046 6.8490 6.8490 7.0836 7.0836 7.4866 7.4866 7.9258 7.9258 8.4481 8.4481 9.5334 9.5334 10.1073 10.1073 10.4666 10.4666 10.6767 10.6767 11.0511 11.0511 11.2634 11.2634 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 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 = 0.2500 0.1328-0.0186 ( 8645 PWs) bands (ev): -53.7486 -53.7486 -53.7483 -53.7483 -28.0914 -28.0914 -28.0882 -28.0882 -20.4402 -20.4402 -20.4309 -20.4309 -20.3667 -20.3667 -20.3547 -20.3547 -4.9308 -4.9308 -4.7003 -4.7003 -3.0530 -3.0530 -2.2092 -2.2092 -1.4163 -1.4163 -1.1571 -1.1571 3.0868 3.0868 3.4236 3.4236 3.6562 3.6562 4.1162 4.1162 4.1541 4.1541 4.6159 4.6159 4.7730 4.7730 5.2021 5.2021 5.4835 5.4835 5.8754 5.8754 6.4100 6.4100 6.6794 6.6794 7.1729 7.1729 7.5844 7.5844 7.7078 7.7078 8.0682 8.0682 9.6688 9.6688 9.9581 9.9581 10.1381 10.1381 10.7963 10.7963 11.1802 11.1802 11.2638 11.2638 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 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 = 0.2500 0.1328 0.1120 ( 8663 PWs) bands (ev): -53.7486 -53.7486 -53.7483 -53.7483 -28.0915 -28.0915 -28.0882 -28.0882 -20.4402 -20.4402 -20.4309 -20.4309 -20.3667 -20.3667 -20.3547 -20.3547 -4.9041 -4.9041 -4.7326 -4.7326 -3.0523 -3.0523 -2.1913 -2.1913 -1.4525 -1.4525 -1.1286 -1.1286 3.1286 3.1286 3.4456 3.4456 3.7088 3.7088 3.8489 3.8489 4.2019 4.2019 4.5710 4.5710 4.8423 4.8423 5.3281 5.3281 5.5032 5.5032 5.7066 5.7066 6.2980 6.2980 6.8155 6.8155 7.2757 7.2757 7.4654 7.4654 7.8355 7.8355 8.2293 8.2293 9.5878 9.5878 10.0180 10.0180 10.2744 10.2744 10.8489 10.8489 11.0688 11.0688 11.2911 11.2911 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 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 = 0.2500 0.1328-0.1492 ( 8668 PWs) bands (ev): -53.7486 -53.7486 -53.7483 -53.7483 -28.0915 -28.0915 -28.0882 -28.0882 -20.4402 -20.4402 -20.4309 -20.4309 -20.3667 -20.3667 -20.3548 -20.3548 -4.8811 -4.8811 -4.7597 -4.7597 -3.0471 -3.0471 -2.2052 -2.2052 -1.3197 -1.3197 -1.2519 -1.2519 3.1544 3.1544 3.4785 3.4785 3.5716 3.5716 3.8573 3.8573 4.3045 4.3045 4.5364 4.5364 4.7779 4.7779 5.3390 5.3390 5.5814 5.5814 5.7743 5.7743 6.4330 6.4330 6.7975 6.7975 7.0592 7.0592 7.3262 7.3262 7.8318 7.8318 8.3757 8.3757 9.6466 9.6466 9.9095 9.9095 10.3197 10.3197 10.7395 10.7395 10.9386 10.9386 11.2214 11.2214 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 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 = 0.2500 0.2655-0.0372 ( 8659 PWs) bands (ev): -53.7486 -53.7486 -53.7484 -53.7484 -28.0914 -28.0914 -28.0883 -28.0883 -20.4400 -20.4400 -20.4313 -20.4313 -20.3666 -20.3666 -20.3554 -20.3554 -4.7235 -4.7235 -4.6028 -4.6028 -2.9511 -2.9511 -2.4593 -2.4593 -1.8179 -1.8179 -1.6801 -1.6801 3.3113 3.3113 3.8447 3.8447 4.1688 4.1688 4.4225 4.4225 4.6112 4.6112 4.9183 4.9183 5.0911 5.0911 5.3723 5.3723 5.5374 5.5374 6.0257 6.0257 6.1262 6.1262 6.5248 6.5248 7.0516 7.0516 7.4309 7.4309 7.7461 7.7461 7.8767 7.8767 9.0353 9.0353 9.3796 9.3796 9.7720 9.7720 10.2296 10.2296 10.4193 10.4193 10.9847 10.9847 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 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 = 0.2500 0.2655 0.0934 ( 8680 PWs) bands (ev): -53.7486 -53.7486 -53.7484 -53.7484 -28.0915 -28.0915 -28.0884 -28.0884 -20.4400 -20.4400 -20.4313 -20.4313 -20.3667 -20.3667 -20.3555 -20.3555 -4.7177 -4.7177 -4.6076 -4.6076 -2.9495 -2.9495 -2.4806 -2.4806 -1.8440 -1.8440 -1.6273 -1.6273 3.3403 3.3403 3.9211 3.9211 4.0527 4.0527 4.3949 4.3949 4.6573 4.6573 4.8600 4.8600 5.1172 5.1172 5.2896 5.2896 5.4079 5.4079 5.8884 5.8884 6.2552 6.2552 6.7243 6.7243 7.1656 7.1656 7.5443 7.5443 7.7171 7.7171 7.8918 7.8918 8.9836 8.9836 9.4080 9.4080 9.8976 9.8976 10.1403 10.1403 10.4771 10.4771 11.0953 11.0953 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 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 = 0.2500 0.2655-0.1678 ( 8661 PWs) bands (ev): -53.7486 -53.7486 -53.7484 -53.7484 -28.0915 -28.0915 -28.0883 -28.0883 -20.4400 -20.4400 -20.4313 -20.4313 -20.3666 -20.3666 -20.3554 -20.3554 -4.6917 -4.6917 -4.6353 -4.6353 -2.9681 -2.9681 -2.4481 -2.4481 -1.8010 -1.8010 -1.6840 -1.6840 3.3471 3.3471 3.8577 3.8577 4.0487 4.0487 4.4139 4.4139 4.6735 4.6735 4.9721 4.9721 5.0843 5.0843 5.2720 5.2720 5.4125 5.4125 5.9569 5.9569 6.1834 6.1834 6.7074 6.7074 7.0805 7.0805 7.5201 7.5201 7.7561 7.7561 7.9491 7.9491 9.0228 9.0228 9.2676 9.2676 10.0495 10.0495 10.2071 10.2071 10.3260 10.3260 10.9636 10.9636 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 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 = 0.3750-0.0000-0.0000 ( 8674 PWs) bands (ev): -53.7481 -53.7481 -53.7479 -53.7479 -28.0938 -28.0938 -28.0916 -28.0916 -20.4568 -20.4568 -20.4505 -20.4505 -20.3614 -20.3614 -20.3545 -20.3545 -4.7561 -4.7561 -4.6221 -4.6221 -2.8055 -2.8055 -2.0993 -2.0993 -0.8849 -0.8849 -0.7322 -0.7322 2.8524 2.8524 2.9884 2.9884 3.0271 3.0271 3.4418 3.4418 4.1659 4.1659 4.2902 4.2902 4.7313 4.7313 5.0735 5.0735 5.4607 5.4607 5.7878 5.7878 5.8710 5.8710 6.2931 6.2931 6.5558 6.5558 6.7347 6.7347 7.9421 7.9421 8.0225 8.0225 10.1467 10.1467 10.2370 10.2370 10.4148 10.4148 10.7207 10.7207 11.0007 11.0007 11.1652 11.1652 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 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 = 0.3750-0.0000 0.1306 ( 8675 PWs) bands (ev): -53.7481 -53.7481 -53.7479 -53.7479 -28.0938 -28.0938 -28.0916 -28.0916 -20.4568 -20.4568 -20.4505 -20.4505 -20.3614 -20.3614 -20.3545 -20.3545 -4.7432 -4.7432 -4.6360 -4.6360 -2.8060 -2.8060 -2.0996 -2.0996 -0.8724 -0.8724 -0.7431 -0.7431 2.8313 2.8313 3.0194 3.0194 3.2211 3.2211 3.3233 3.3233 3.9363 3.9363 4.3800 4.3800 4.7537 4.7537 5.0429 5.0429 5.3840 5.3840 5.7449 5.7449 5.9591 5.9591 6.2542 6.2542 6.5539 6.5539 7.0398 7.0398 7.6375 7.6375 8.2168 8.2168 10.1421 10.1421 10.2261 10.2261 10.4300 10.4300 10.7351 10.7351 10.9970 10.9970 11.2276 11.2276 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 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 = 0.3750 0.1328-0.0186 ( 8659 PWs) bands (ev): -53.7481 -53.7481 -53.7479 -53.7479 -28.0937 -28.0937 -28.0916 -28.0916 -20.4567 -20.4567 -20.4505 -20.4505 -20.3614 -20.3614 -20.3548 -20.3548 -4.6725 -4.6725 -4.5553 -4.5553 -2.7315 -2.7315 -2.1421 -2.1421 -1.2579 -1.2579 -1.1196 -1.1196 2.9366 2.9366 3.3479 3.3479 3.5254 3.5254 3.8906 3.8906 4.0265 4.0265 4.1829 4.1829 4.7548 4.7548 5.0642 5.0642 5.4558 5.4558 5.7690 5.7690 5.9133 5.9133 6.2250 6.2250 6.5382 6.5382 6.9579 6.9579 7.7922 7.7922 7.9967 7.9967 9.9020 9.9020 10.1364 10.1364 10.4516 10.4516 10.8766 10.8766 10.9919 10.9919 11.1915 11.1915 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 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 = 0.3750 0.1328 0.1120 ( 8670 PWs) bands (ev): -53.7481 -53.7481 -53.7479 -53.7479 -28.0938 -28.0938 -28.0917 -28.0917 -20.4568 -20.4568 -20.4506 -20.4506 -20.3614 -20.3614 -20.3548 -20.3548 -4.6654 -4.6654 -4.5628 -4.5628 -2.7335 -2.7335 -2.1400 -2.1400 -1.2517 -1.2517 -1.1264 -1.1264 2.9645 2.9645 3.3046 3.3046 3.5900 3.5900 3.7976 3.7976 4.0919 4.0919 4.3215 4.3215 4.5580 4.5580 5.0775 5.0775 5.4126 5.4126 5.5775 5.5775 5.9139 5.9139 6.4591 6.4591 6.6865 6.6865 7.1364 7.1364 7.3983 7.3983 8.0418 8.0418 9.9718 9.9718 10.0574 10.0574 10.4718 10.4718 10.7849 10.7849 11.0703 11.0703 11.2620 11.2620 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 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 = 0.3750 0.1328-0.1492 ( 8659 PWs) bands (ev): -53.7481 -53.7481 -53.7479 -53.7479 -28.0937 -28.0937 -28.0916 -28.0916 -20.4567 -20.4567 -20.4506 -20.4506 -20.3614 -20.3614 -20.3548 -20.3548 -4.6594 -4.6594 -4.5692 -4.5692 -2.7336 -2.7336 -2.1422 -2.1422 -1.2268 -1.2268 -1.1485 -1.1485 2.9675 2.9675 3.3795 3.3795 3.5879 3.5879 3.8517 3.8517 3.9548 3.9548 4.2807 4.2807 4.5183 4.5183 5.1251 5.1251 5.3936 5.3936 5.6606 5.6606 5.8474 5.8474 6.4731 6.4731 6.6475 6.6475 7.1638 7.1638 7.4334 7.4334 8.1105 8.1105 9.9278 9.9278 10.1835 10.1835 10.5208 10.5208 10.8018 10.8018 11.0030 11.0031 11.1903 11.1903 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 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 = 0.3750 0.2655-0.0372 ( 8657 PWs) bands (ev): -53.7481 -53.7481 -53.7479 -53.7479 -28.0938 -28.0938 -28.0917 -28.0917 -20.4566 -20.4566 -20.4507 -20.4507 -20.3615 -20.3615 -20.3554 -20.3554 -4.5031 -4.5031 -4.4404 -4.4404 -2.5944 -2.5944 -2.2745 -2.2745 -1.7127 -1.7127 -1.6361 -1.6361 2.9421 2.9421 3.2634 3.2634 3.8603 3.8603 4.0706 4.0706 4.4459 4.4459 4.7027 4.7027 5.2154 5.2154 5.3065 5.3065 5.4806 5.4806 5.6837 5.6837 6.0476 6.0476 6.3698 6.3698 6.7830 6.7830 7.0624 7.0624 7.5620 7.5620 7.7930 7.7930 9.2409 9.2409 9.5389 9.5389 9.7453 9.7453 10.4430 10.4430 10.7108 10.7108 11.0213 11.0213 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 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 = 0.3750 0.2655 0.0934 ( 8672 PWs) bands (ev): -53.7481 -53.7481 -53.7480 -53.7480 -28.0938 -28.0938 -28.0917 -28.0917 -20.4567 -20.4567 -20.4507 -20.4507 -20.3615 -20.3615 -20.3554 -20.3554 -4.5020 -4.5020 -4.4413 -4.4413 -2.5937 -2.5937 -2.2745 -2.2745 -1.7289 -1.7289 -1.6212 -1.6212 2.9210 2.9210 3.1773 3.1773 3.9984 3.9984 4.2271 4.2271 4.5922 4.5922 4.7831 4.7831 4.9235 4.9235 5.0863 5.0863 5.3656 5.3656 5.5694 5.5694 6.2494 6.2494 6.4026 6.4026 6.8793 6.8793 7.2480 7.2480 7.5032 7.5032 7.6408 7.6408 9.1534 9.1534 9.6286 9.6286 9.7723 9.7723 10.4300 10.4300 10.6621 10.6621 10.8959 10.8959 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 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 = 0.3750 0.2655-0.1678 ( 8676 PWs) bands (ev): -53.7481 -53.7481 -53.7479 -53.7479 -28.0938 -28.0938 -28.0918 -28.0918 -20.4567 -20.4567 -20.4507 -20.4507 -20.3615 -20.3615 -20.3554 -20.3554 -4.4963 -4.4963 -4.4470 -4.4470 -2.5993 -2.5993 -2.2706 -2.2706 -1.6942 -1.6942 -1.6544 -1.6544 2.9271 2.9271 3.1999 3.1999 4.0639 4.0639 4.2322 4.2322 4.4124 4.4124 4.6953 4.6953 4.8932 4.8932 5.2329 5.2329 5.4092 5.4092 5.5768 5.5768 6.2271 6.2271 6.4468 6.4468 6.8858 6.8858 7.2668 7.2668 7.4241 7.4241 7.6755 7.6755 9.1860 9.1860 9.5559 9.5559 9.8567 9.8567 10.4310 10.4310 10.6639 10.6639 11.0120 11.0120 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 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 =-0.5000 0.0000 0.0000 ( 8656 PWs) bands (ev): -53.7478 -53.7478 -53.7478 -53.7478 -28.0938 -28.0938 -28.0938 -28.0938 -20.4614 -20.4614 -20.4614 -20.4614 -20.3564 -20.3564 -20.3564 -20.3564 -4.5996 -4.5996 -4.5996 -4.5996 -2.4019 -2.4019 -2.4019 -2.4019 -0.7474 -0.7474 -0.7474 -0.7474 2.9267 2.9267 2.9267 2.9267 3.0971 3.0971 3.0971 3.0971 4.0442 4.0442 4.0442 4.0442 5.2223 5.2223 5.2223 5.2223 5.4043 5.4043 5.4043 5.4043 5.9578 5.9578 5.9578 5.9578 6.3214 6.3214 6.3214 6.3214 7.9837 7.9837 7.9837 7.9837 10.2053 10.2053 10.2053 10.2053 10.7305 10.7305 10.7305 10.7305 10.9994 10.9994 10.9994 10.9994 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 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 =-0.5000 0.0000 0.1306 ( 8684 PWs) bands (ev): -53.7478 -53.7478 -53.7478 -53.7478 -28.0939 -28.0939 -28.0939 -28.0939 -20.4615 -20.4615 -20.4615 -20.4615 -20.3565 -20.3565 -20.3565 -20.3565 -4.5994 -4.5994 -4.5994 -4.5994 -2.4024 -2.4024 -2.4024 -2.4024 -0.7474 -0.7474 -0.7474 -0.7474 2.8804 2.8804 2.8895 2.8895 3.1439 3.1439 3.1586 3.1586 4.0743 4.0743 4.0746 4.0746 5.1999 5.1999 5.2179 5.2179 5.3777 5.3777 5.3991 5.3991 5.7553 5.7553 5.7611 5.7611 6.5002 6.5002 6.5905 6.5905 7.8383 7.8383 7.9064 7.9064 10.3844 10.3844 10.3937 10.3937 10.8267 10.8267 10.8574 10.8574 10.9657 10.9657 10.9928 10.9928 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 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 =-0.5000 0.1328-0.0186 ( 8664 PWs) bands (ev): -53.7478 -53.7478 -53.7478 -53.7478 -28.0939 -28.0939 -28.0939 -28.0939 -20.4615 -20.4615 -20.4614 -20.4614 -20.3567 -20.3567 -20.3566 -20.3566 -4.5276 -4.5276 -4.5259 -4.5259 -2.3627 -2.3627 -2.3548 -2.3548 -1.1465 -1.1465 -1.1372 -1.1372 2.9527 2.9527 2.9713 2.9713 3.6596 3.6596 3.6850 3.6850 3.9423 3.9423 4.0194 4.0194 4.9909 4.9909 5.0530 5.0530 5.4336 5.4336 5.4397 5.4397 6.0596 6.0596 6.1006 6.1006 6.4352 6.4352 6.5574 6.5574 7.8700 7.8700 8.0185 8.0185 9.9699 9.9699 10.0710 10.0710 10.6508 10.6508 10.6723 10.6723 10.9967 10.9967 11.0355 11.0355 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 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 =-0.5000 0.1328 0.1120 ( 8644 PWs) bands (ev): -53.7478 -53.7478 -53.7478 -53.7478 -28.0938 -28.0938 -28.0938 -28.0938 -20.4614 -20.4614 -20.4614 -20.4614 -20.3567 -20.3567 -20.3566 -20.3566 -4.5276 -4.5276 -4.5259 -4.5259 -2.3630 -2.3630 -2.3551 -2.3551 -1.1451 -1.1451 -1.1359 -1.1359 2.8780 2.8780 2.8942 2.8942 3.6900 3.6900 3.7036 3.7036 4.1411 4.1411 4.1892 4.1892 4.9342 4.9342 5.0486 5.0486 5.1891 5.1891 5.2410 5.2410 6.1465 6.1465 6.2794 6.2794 6.5763 6.5763 6.6512 6.6512 7.6101 7.6101 7.6826 7.6826 10.0801 10.0801 10.1475 10.1475 10.7594 10.7594 10.7867 10.7867 11.0281 11.0281 11.0394 11.0394 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 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 =-0.5000 0.1328-0.1492 ( 8678 PWs) bands (ev): -53.7478 -53.7478 -53.7478 -53.7478 -28.0939 -28.0939 -28.0939 -28.0939 -20.4615 -20.4615 -20.4614 -20.4614 -20.3567 -20.3567 -20.3566 -20.3566 -4.5275 -4.5275 -4.5258 -4.5258 -2.3630 -2.3630 -2.3551 -2.3551 -1.1467 -1.1467 -1.1375 -1.1375 2.9171 2.9171 2.9342 2.9342 3.6998 3.6998 3.7161 3.7161 4.0816 4.0816 4.1388 4.1388 4.8804 4.8804 5.0125 5.0125 5.1968 5.1968 5.2379 5.2379 6.1322 6.1322 6.1507 6.1507 6.6740 6.6740 6.7340 6.7340 7.6461 7.6461 7.8082 7.8082 10.1746 10.1746 10.2840 10.2840 10.7984 10.7984 10.8651 10.8651 10.9617 10.9617 11.0138 11.0138 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 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 =-0.5000 0.2655-0.0372 ( 8662 PWs) bands (ev): -53.7478 -53.7478 -53.7478 -53.7478 -28.0939 -28.0939 -28.0939 -28.0939 -20.4615 -20.4615 -20.4614 -20.4614 -20.3570 -20.3570 -20.3569 -20.3569 -4.3905 -4.3905 -4.3892 -4.3892 -2.2889 -2.2889 -2.2837 -2.2837 -1.6719 -1.6719 -1.6672 -1.6672 2.8423 2.8423 2.8562 2.8562 3.8284 3.8284 3.8285 3.8285 4.4284 4.4284 4.4615 4.4615 5.2708 5.2708 5.2997 5.2997 5.5381 5.5381 5.5775 5.5775 6.2058 6.2058 6.3626 6.3626 6.7183 6.7183 6.8777 6.8777 7.5975 7.5975 7.7345 7.7345 9.4224 9.4224 9.4814 9.4814 10.0047 10.0047 10.0533 10.0533 10.9526 10.9526 10.9642 10.9642 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 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 =-0.5000 0.2655 0.0934 ( 8676 PWs) bands (ev): -53.7478 -53.7478 -53.7478 -53.7478 -28.0940 -28.0940 -28.0940 -28.0940 -20.4615 -20.4615 -20.4615 -20.4615 -20.3570 -20.3570 -20.3570 -20.3570 -4.3905 -4.3905 -4.3892 -4.3892 -2.2898 -2.2898 -2.2846 -2.2846 -1.6689 -1.6689 -1.6642 -1.6642 2.7323 2.7323 2.7428 2.7428 4.0035 4.0035 4.0131 4.0131 4.5743 4.5743 4.5975 4.5975 5.1642 5.1642 5.1863 5.1863 5.4267 5.4267 5.5370 5.5370 6.1857 6.1857 6.2398 6.2398 6.8582 6.8582 6.8700 6.8700 7.4519 7.4519 7.5787 7.5787 9.3955 9.3955 9.4334 9.4334 10.1009 10.1009 10.1604 10.1604 10.9677 10.9677 10.9902 10.9902 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 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 =-0.5000 0.2655-0.1678 ( 8678 PWs) bands (ev): -53.7478 -53.7478 -53.7478 -53.7478 -28.0940 -28.0940 -28.0940 -28.0940 -20.4615 -20.4615 -20.4615 -20.4615 -20.3571 -20.3571 -20.3570 -20.3570 -4.3905 -4.3905 -4.3892 -4.3892 -2.2894 -2.2894 -2.2841 -2.2841 -1.6703 -1.6703 -1.6657 -1.6657 2.7490 2.7490 2.7605 2.7605 4.0662 4.0662 4.0731 4.0731 4.4730 4.4730 4.4803 4.4803 5.0620 5.0620 5.1282 5.1282 5.4694 5.4694 5.5255 5.5255 6.3281 6.3281 6.3307 6.3307 6.8806 6.8806 6.9880 6.9880 7.3730 7.3730 7.4750 7.4750 9.4046 9.4046 9.4396 9.4396 10.1922 10.1922 10.2651 10.2651 10.9670 10.9670 10.9819 10.9819 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 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 8.7880 ev ! total energy = -421.77651995 Ry Harris-Foulkes estimate = -421.77651995 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.64642057 Ry hartree contribution = 78.57250891 Ry xc contribution = -183.34306862 Ry ewald contribution = -206.35942363 Ry smearing contrib. (-TS) = -0.00011604 Ry convergence has been achieved in 12 iterations Writing output data file HfTe3.save init_run : 4.33s CPU 4.50s WALL ( 1 calls) electrons : 170.75s CPU 172.61s WALL ( 1 calls) Called by init_run: wfcinit : 4.02s CPU 4.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 147.25s CPU 148.80s WALL ( 13 calls) sum_band : 21.96s CPU 22.23s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.06s WALL ( 13 calls) newd : 1.46s CPU 1.49s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.29s WALL ( 1080 calls) cegterg : 142.28s CPU 143.61s WALL ( 520 calls) Called by sum_band: sum_band:bec : 4.56s CPU 4.64s WALL ( 520 calls) addusdens : 0.68s CPU 0.70s WALL ( 13 calls) Called by *egterg: h_psi : 90.84s CPU 92.25s WALL ( 2309 calls) s_psi : 8.02s CPU 7.97s WALL ( 2309 calls) g_psi : 0.09s CPU 0.10s WALL ( 1749 calls) cdiaghg : 36.10s CPU 36.17s WALL ( 2229 calls) cegterg:over : 4.39s CPU 4.33s WALL ( 1749 calls) cegterg:upda : 2.84s CPU 2.83s WALL ( 1749 calls) cegterg:last : 1.06s CPU 1.01s WALL ( 520 calls) cdiaghg:chol : 1.45s CPU 1.45s WALL ( 2229 calls) cdiaghg:inve : 0.96s CPU 0.97s WALL ( 2229 calls) cdiaghg:para : 2.15s CPU 2.16s WALL ( 4458 calls) Called by h_psi: h_psi:vloc : 78.35s CPU 79.63s WALL ( 2309 calls) h_psi:vnl : 12.35s CPU 12.48s WALL ( 2309 calls) add_vuspsi : 6.49s CPU 6.60s WALL ( 2309 calls) General routines calbec : 7.88s CPU 7.94s WALL ( 2829 calls) fft : 0.17s CPU 0.19s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 89.64s CPU 90.98s WALL ( 488428 calls) interpolate : 0.09s CPU 0.09s WALL ( 104 calls) Parallel routines fft_scatter : 62.23s CPU 63.15s WALL ( 488929 calls) PWSCF : 3m 4.08s CPU 3m 7.88s WALL This run was terminated on: 22:27:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=