Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:30:38 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 45 45 12 2757 2757 401 Max 46 46 14 2772 2772 411 Sum 1651 1651 463 99565 99565 14573 bravais-lattice index = 14 lattice parameter (alat) = 7.6288 a.u. unit-cell volume = 703.8645 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.628824 celldm(2)= 1.000000 celldm(3)= 1.830567 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.830567 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.546279 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1820929), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1820929), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1820929), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1820929), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1820929), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1820929), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1820929), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1820929), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1820929), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1820929), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 99565 G-vectors FFT dimensions: ( 50, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 720, 72) NL pseudopotentials 1.27 Mb ( 360, 232) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2772) G-vector shells 0.01 Mb ( 1279) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.16 Mb ( 720, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.51 Mb ( 232, 2, 72) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 59.98954, renormalised to 60.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 1.7 total cpu time spent up to now is 16.0 secs total energy = -548.55497112 Ry Harris-Foulkes estimate = -548.94808610 Ry estimated scf accuracy < 0.48863309 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 3.9 total cpu time spent up to now is 23.4 secs total energy = -548.46763143 Ry Harris-Foulkes estimate = -549.42929351 Ry estimated scf accuracy < 2.79773383 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 3.2 total cpu time spent up to now is 30.7 secs total energy = -548.84524018 Ry Harris-Foulkes estimate = -548.86769631 Ry estimated scf accuracy < 0.04270520 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 2.9 total cpu time spent up to now is 37.1 secs total energy = -548.85298894 Ry Harris-Foulkes estimate = -548.86919925 Ry estimated scf accuracy < 0.05422334 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 2.1 total cpu time spent up to now is 42.5 secs total energy = -548.86043459 Ry Harris-Foulkes estimate = -548.86199231 Ry estimated scf accuracy < 0.00377869 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 2.8 total cpu time spent up to now is 48.6 secs total energy = -548.86128594 Ry Harris-Foulkes estimate = -548.86143182 Ry estimated scf accuracy < 0.00036686 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 2.2 total cpu time spent up to now is 54.4 secs total energy = -548.86135614 Ry Harris-Foulkes estimate = -548.86136296 Ry estimated scf accuracy < 0.00002231 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 2.1 total cpu time spent up to now is 60.0 secs total energy = -548.86136027 Ry Harris-Foulkes estimate = -548.86136023 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 3.4 total cpu time spent up to now is 66.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12477 PWs) bands (ev): -36.7443 -36.7443 -36.7292 -36.7292 -3.1342 -3.1342 -2.3179 -2.3179 3.4593 3.4593 4.1128 4.1128 4.1719 4.1719 4.2668 4.2668 4.3510 4.3510 5.0433 5.0433 5.5233 5.5233 5.5731 5.5731 5.5790 5.5790 5.6032 5.6032 5.7929 5.7929 6.3277 6.3277 6.4089 6.4089 6.5351 6.5351 6.5704 6.5704 6.6441 6.6441 6.7226 6.7226 6.9459 6.9459 7.0217 7.0217 7.0302 7.0302 7.0541 7.0541 8.9916 8.9916 9.9441 9.9441 10.0357 10.0357 10.1692 10.1692 10.2280 10.2280 10.2312 10.2312 10.6656 10.6656 11.3493 11.3493 12.4548 12.4548 12.5496 12.5497 12.5551 12.5551 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 0.8690 0.8690 0.0814 0.0814 0.0653 0.0653 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 0.1821 ( 12453 PWs) bands (ev): -36.7443 -36.7443 -36.7292 -36.7292 -3.0819 -3.0819 -2.4039 -2.4039 3.8592 3.8592 4.0883 4.0883 4.1465 4.1465 4.2937 4.2937 4.3798 4.3798 4.7364 4.7364 5.5230 5.5230 5.5746 5.5746 5.5795 5.5795 5.6047 5.6047 5.9776 5.9776 6.2680 6.2680 6.3837 6.3837 6.4510 6.4510 6.5864 6.5864 6.6753 6.6753 6.6991 6.6991 6.9414 6.9414 7.0159 7.0159 7.0267 7.0267 7.0541 7.0541 8.1110 8.1110 10.0103 10.0103 10.0944 10.0944 10.1278 10.1278 10.1955 10.1955 10.4131 10.4131 10.6150 10.6150 12.2969 12.2969 12.3846 12.3846 12.4439 12.4439 12.4972 12.4972 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 0.9994 0.9994 0.9929 0.9929 0.4903 0.4903 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 0.1925-0.0000 ( 12435 PWs) bands (ev): -36.7433 -36.7433 -36.7299 -36.7299 -2.8934 -2.8934 -2.1347 -2.1347 3.3798 3.3798 3.8964 3.8964 4.0775 4.0775 4.2749 4.2749 4.4347 4.4347 5.0243 5.0243 5.5658 5.5658 5.6067 5.6067 5.6126 5.6126 5.6515 5.6515 5.8331 5.8331 6.1973 6.1973 6.2722 6.2722 6.3842 6.3842 6.5435 6.5435 6.6060 6.6060 6.7458 6.7458 6.9146 6.9146 6.9740 6.9740 7.0125 7.0125 7.0787 7.0787 8.3600 8.3600 8.7074 8.7074 8.9585 8.9585 9.1040 9.1040 9.6417 9.6417 10.9099 10.9099 11.3765 11.3765 11.6608 11.6608 12.7854 12.7854 13.2746 13.2746 13.6694 13.6694 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 = 0.0000 0.1925 0.1821 ( 12444 PWs) bands (ev): -36.7433 -36.7433 -36.7299 -36.7299 -2.8423 -2.8423 -2.2160 -2.2160 3.5100 3.5100 3.9129 3.9129 4.2347 4.2347 4.2826 4.2826 4.4653 4.4653 4.8080 4.8080 5.5600 5.5600 5.5864 5.5864 5.6105 5.6105 5.6486 5.6486 6.0416 6.0416 6.1851 6.1851 6.2862 6.2862 6.3697 6.3697 6.5058 6.5058 6.5612 6.5612 6.7204 6.7204 6.9144 6.9144 6.9756 6.9756 7.0123 7.0123 7.0808 7.0808 8.0582 8.0582 8.5002 8.5002 8.7712 8.7712 9.0930 9.0930 9.4493 9.4493 11.1460 11.1460 11.3281 11.3281 11.9223 11.9223 13.3537 13.3537 13.5811 13.5811 13.7101 13.7101 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 = 0.0000 0.3849-0.0000 ( 12434 PWs) bands (ev): -36.7407 -36.7407 -36.7320 -36.7320 -2.2786 -2.2786 -1.7310 -1.7310 2.8888 2.8888 3.0038 3.0038 4.2155 4.2155 4.6064 4.6064 4.7537 4.7537 4.9625 4.9625 5.4982 5.4982 5.5217 5.5217 5.6122 5.6122 5.7338 5.7338 5.7963 5.7963 5.9906 5.9906 6.1256 6.1256 6.3315 6.3315 6.4607 6.4607 6.6567 6.6567 6.7872 6.7872 6.8552 6.8552 6.9061 6.9061 6.9830 6.9830 7.0422 7.0422 7.1939 7.1939 7.6906 7.6906 7.7641 7.7641 8.5186 8.5186 8.9411 8.9411 10.7636 10.7636 11.4167 11.4167 11.8102 11.8102 12.3800 12.3800 13.8212 13.8212 14.2640 14.2640 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 = 0.0000 0.3849 0.1821 ( 12398 PWs) bands (ev): -36.7407 -36.7407 -36.7319 -36.7319 -2.2356 -2.2356 -1.7910 -1.7910 2.8352 2.8352 3.0311 3.0311 4.4129 4.4129 4.5577 4.5577 4.8028 4.8028 4.9198 4.9198 5.4925 5.4925 5.5271 5.5271 5.6219 5.6219 5.7511 5.7511 5.8041 5.8041 6.0238 6.0238 6.2453 6.2453 6.3192 6.3192 6.4142 6.4142 6.6412 6.6412 6.7242 6.7242 6.8122 6.8122 6.9224 6.9224 6.9801 6.9801 7.0750 7.0750 7.1518 7.1518 7.6954 7.6954 7.8299 7.8299 8.2403 8.2403 8.7705 8.7705 10.9482 10.9482 11.1269 11.1269 11.3028 11.3028 13.2882 13.2882 14.1434 14.1434 14.5671 14.5671 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 = 0.0000-0.5774 0.0000 ( 12430 PWs) bands (ev): -36.7387 -36.7387 -36.7337 -36.7337 -1.7964 -1.7964 -1.5686 -1.5686 2.4368 2.4368 2.5431 2.5431 4.5585 4.5585 4.6926 4.6926 4.8793 4.8793 4.9987 4.9987 5.4021 5.4021 5.4861 5.4861 5.5097 5.5097 5.5706 5.5706 5.7309 5.7309 5.9416 5.9416 6.1234 6.1234 6.3333 6.3333 6.5101 6.5101 6.6830 6.6830 6.8330 6.8330 6.8563 6.8563 6.8802 6.8802 6.9152 6.9152 7.0040 7.0040 7.0215 7.0215 7.2759 7.2759 7.3931 7.3931 7.9450 7.9450 8.7237 8.7237 10.6259 10.6259 11.3834 11.3834 11.5525 11.5525 13.0640 13.0640 13.6015 13.6015 14.2619 14.2619 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 = 0.0000-0.5774 0.1821 ( 12390 PWs) bands (ev): -36.7387 -36.7387 -36.7337 -36.7337 -1.7798 -1.7798 -1.5861 -1.5861 2.4103 2.4103 2.4981 2.4981 4.6257 4.6257 4.7922 4.7922 4.8296 4.8296 5.0711 5.0711 5.3820 5.3820 5.4934 5.4934 5.5149 5.5149 5.5982 5.5982 5.7259 5.7259 5.9420 5.9420 6.1004 6.1004 6.3233 6.3233 6.5548 6.5548 6.6784 6.6784 6.7136 6.7136 6.8214 6.8214 6.9164 6.9164 6.9290 6.9290 6.9925 6.9925 7.0720 7.0720 7.1931 7.1931 7.6146 7.6146 8.0468 8.0468 8.5889 8.5889 10.2733 10.2733 11.1097 11.1097 11.2770 11.2770 12.8966 12.8966 14.0689 14.0689 14.3024 14.3024 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 0.0031 0.0031 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 ( 12440 PWs) bands (ev): -36.7414 -36.7414 -36.7314 -36.7314 -2.4616 -2.4616 -1.8352 -1.8352 3.1158 3.1158 3.3722 3.3722 4.0582 4.0582 4.4209 4.4209 4.5974 4.5974 5.0430 5.0430 5.5241 5.5241 5.5700 5.5700 5.6505 5.6505 5.6875 5.6875 5.7682 5.7682 6.0424 6.0424 6.1501 6.1501 6.2861 6.2861 6.5429 6.5429 6.6030 6.6030 6.7676 6.7676 6.8376 6.8376 6.8837 6.8837 7.0410 7.0410 7.0670 7.0670 7.5188 7.5188 7.6900 7.6900 8.2825 8.2825 8.3526 8.3526 8.8146 8.8146 11.6390 11.6390 11.8272 11.8272 12.2805 12.2805 12.8079 12.8079 13.1079 13.1079 13.2000 13.2000 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 = 0.1667 0.2887 0.1821 ( 12424 PWs) bands (ev): -36.7414 -36.7414 -36.7313 -36.7313 -2.4157 -2.4157 -1.9028 -1.9028 3.1201 3.1201 3.3450 3.3450 4.3046 4.3046 4.3678 4.3678 4.6668 4.6668 4.9144 4.9144 5.5340 5.5340 5.5682 5.5682 5.6453 5.6453 5.6866 5.6866 5.8239 5.8239 6.0914 6.0914 6.1684 6.1684 6.3509 6.3509 6.5243 6.5243 6.5883 6.5883 6.6936 6.6936 6.8213 6.8213 6.8940 6.8940 7.0492 7.0492 7.1184 7.1184 7.5590 7.5590 7.7230 7.7230 8.1487 8.1487 8.2322 8.2322 8.2822 8.2822 11.6583 11.6583 12.0925 12.0925 12.4250 12.4250 12.7531 12.7531 13.2763 13.2763 13.8006 13.8006 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 = 0.1667 0.4811-0.0000 ( 12417 PWs) bands (ev): -36.7387 -36.7387 -36.7337 -36.7337 -1.8540 -1.8540 -1.5411 -1.5411 2.6910 2.6910 2.8582 2.8582 4.0705 4.0705 4.3490 4.3490 4.7952 4.7952 5.0768 5.0768 5.4600 5.4600 5.5082 5.5082 5.5592 5.5592 5.6825 5.6825 5.7728 5.7728 5.8496 5.8496 5.9328 5.9328 6.3817 6.3817 6.5203 6.5203 6.6019 6.6019 6.6776 6.6776 6.7802 6.7802 6.8493 6.8493 6.8958 6.8958 6.9405 6.9405 7.0970 7.0970 7.3854 7.3854 7.5640 7.5640 8.0865 8.0865 8.3746 8.3746 10.4769 10.4769 12.1888 12.1888 12.6608 12.6608 13.1203 13.1203 13.9713 13.9713 14.6372 14.6372 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 = 0.1667 0.4811 0.1821 ( 12423 PWs) bands (ev): -36.7387 -36.7387 -36.7337 -36.7337 -1.8270 -1.8270 -1.5735 -1.5735 2.6740 2.6740 2.8266 2.8266 4.0894 4.0894 4.3117 4.3117 4.9570 4.9570 5.1047 5.1047 5.4605 5.4605 5.5033 5.5033 5.5659 5.5659 5.7115 5.7115 5.7867 5.7867 5.8534 5.8534 5.9191 5.9191 6.4390 6.4390 6.4861 6.4861 6.5924 6.5924 6.6787 6.6787 6.7333 6.7333 6.8006 6.8006 6.8961 6.8961 6.9393 6.9393 7.0583 7.0583 7.3269 7.3269 7.7281 7.7281 7.9966 7.9966 8.3161 8.3161 10.8571 10.8571 11.7762 11.7762 12.3452 12.3452 12.7137 12.7137 13.8038 13.8038 14.2590 14.2590 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 = 0.3333 0.5774-0.0000 ( 12384 PWs) bands (ev): -36.7361 -36.7361 -36.7361 -36.7361 -1.5344 -1.5344 -1.5317 -1.5317 2.8649 2.8649 3.3570 3.3570 3.4906 3.4906 3.4934 3.4934 4.9984 4.9984 5.0270 5.0270 5.4060 5.4060 5.5951 5.5951 5.6140 5.6140 5.6975 5.6975 5.7756 5.7756 5.7790 5.7790 5.8981 5.8981 6.0580 6.0580 6.5227 6.5227 6.5372 6.5372 6.6906 6.6906 6.7030 6.7030 6.7870 6.7870 6.8002 6.8002 6.9361 6.9361 7.1725 7.1725 7.2126 7.2126 7.7163 7.7163 8.2564 8.2564 8.3288 8.3288 9.3123 9.3123 13.7966 13.7966 13.8153 13.8153 14.3721 14.3721 14.3778 14.3778 14.3965 14.3965 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 = 0.3333 0.5774 0.1821 ( 12393 PWs) bands (ev): -36.7361 -36.7361 -36.7361 -36.7361 -1.5347 -1.5347 -1.5320 -1.5320 2.9743 2.9743 3.2378 3.2378 3.4264 3.4264 3.4299 3.4299 5.1561 5.1561 5.1848 5.1848 5.4111 5.4111 5.5696 5.5696 5.5925 5.5925 5.6962 5.6962 5.7752 5.7752 5.7831 5.7831 5.9002 5.9002 6.0731 6.0731 6.5105 6.5105 6.5771 6.5771 6.6678 6.6678 6.6953 6.6953 6.7451 6.7451 6.8021 6.8021 6.8103 6.8103 7.1744 7.1744 7.2124 7.2124 7.5359 7.5359 8.2815 8.2815 8.3562 8.3562 10.3289 10.3289 12.4598 12.4598 12.4676 12.4676 12.6937 12.6937 14.9845 14.9845 15.3689 15.3689 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1821 ( 12444 PWs) bands (ev): -36.7433 -36.7433 -36.7299 -36.7299 -2.8427 -2.8427 -2.2156 -2.2156 3.5180 3.5180 3.8964 3.8964 4.2316 4.2316 4.2791 4.2791 4.4729 4.4729 4.8218 4.8218 5.5586 5.5586 5.5888 5.5888 5.6085 5.6085 5.6462 5.6462 5.9828 5.9828 6.2043 6.2043 6.2863 6.2863 6.3663 6.3663 6.5680 6.5680 6.5991 6.5991 6.6681 6.6681 6.9100 6.9100 6.9845 6.9845 7.0106 7.0106 7.0807 7.0807 8.0956 8.0956 8.5057 8.5057 8.7263 8.7263 9.0122 9.0122 9.5423 9.5423 10.9912 10.9912 11.2916 11.2916 12.4725 12.4725 12.9361 12.9361 13.3365 13.3365 13.4085 13.4085 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 = 0.0000 0.3849-0.1821 ( 12398 PWs) bands (ev): -36.7407 -36.7407 -36.7320 -36.7320 -2.2382 -2.2382 -1.7874 -1.7874 2.8658 2.8658 2.9830 2.9830 4.4953 4.4953 4.5517 4.5517 4.8039 4.8039 4.8270 4.8270 5.5157 5.5157 5.5362 5.5362 5.6115 5.6115 5.7379 5.7379 5.7963 5.7963 6.0135 6.0135 6.1338 6.1338 6.3333 6.3333 6.5400 6.5400 6.6473 6.6473 6.7120 6.7120 6.8250 6.8250 6.9231 6.9231 6.9854 6.9854 7.1462 7.1462 7.3399 7.3399 7.6131 7.6131 7.7655 7.7655 8.0888 8.0888 8.8225 8.8225 10.3726 10.3726 11.2436 11.2436 12.1651 12.1651 12.7988 12.7988 14.3125 14.3125 14.4104 14.4104 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 =-0.1667 0.4811-0.1821 ( 12423 PWs) bands (ev): -36.7387 -36.7387 -36.7337 -36.7337 -1.8294 -1.8294 -1.5704 -1.5704 2.7345 2.7345 2.7505 2.7505 4.1827 4.1827 4.2481 4.2481 4.9227 4.9227 5.1004 5.1004 5.4748 5.4748 5.5089 5.5089 5.5815 5.5815 5.6871 5.6871 5.7788 5.7788 5.8649 5.8649 5.9126 5.9126 6.4059 6.4059 6.5431 6.5431 6.6099 6.6099 6.6515 6.6515 6.7160 6.7160 6.8074 6.8074 6.9103 6.9103 6.9454 6.9454 7.0535 7.0535 7.3699 7.3699 7.7979 7.7979 7.9784 7.9784 8.1984 8.1984 10.8318 10.8318 11.6210 11.6210 12.5228 12.5228 13.1442 13.1442 13.5162 13.5162 14.0824 14.0824 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 10.1950 ev ! total energy = -548.86136037 Ry Harris-Foulkes estimate = -548.86136037 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -288.59365716 Ry hartree contribution = 211.57214525 Ry xc contribution = -194.93162292 Ry ewald contribution = -276.90817883 Ry smearing contrib. (-TS) = -0.00004672 Ry convergence has been achieved in 9 iterations Writing output data file LiCu2P.save init_run : 2.72s CPU 3.05s WALL ( 1 calls) electrons : 60.38s CPU 61.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 50.91s CPU 51.64s WALL ( 10 calls) sum_band : 8.31s CPU 8.37s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 1.15s CPU 1.20s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.29s WALL ( 357 calls) cegterg : 47.09s CPU 47.51s WALL ( 170 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.18s WALL ( 170 calls) addusdens : 0.82s CPU 0.83s WALL ( 10 calls) Called by *egterg: h_psi : 34.06s CPU 34.39s WALL ( 660 calls) s_psi : 2.74s CPU 2.71s WALL ( 660 calls) g_psi : 0.08s CPU 0.10s WALL ( 473 calls) cdiaghg : 5.75s CPU 5.80s WALL ( 626 calls) cegterg:over : 2.10s CPU 2.14s WALL ( 473 calls) cegterg:upda : 1.82s CPU 1.80s WALL ( 473 calls) cegterg:last : 0.64s CPU 0.66s WALL ( 170 calls) cdiaghg:chol : 0.36s CPU 0.34s WALL ( 626 calls) cdiaghg:inve : 0.28s CPU 0.23s WALL ( 626 calls) cdiaghg:para : 0.34s CPU 0.40s WALL ( 1252 calls) Called by h_psi: h_psi:vloc : 28.71s CPU 29.03s WALL ( 660 calls) h_psi:vnl : 5.20s CPU 5.23s WALL ( 660 calls) add_vuspsi : 2.79s CPU 2.75s WALL ( 660 calls) General routines calbec : 3.24s CPU 3.29s WALL ( 830 calls) fft : 0.08s CPU 0.07s WALL ( 192 calls) fftw : 32.16s CPU 32.42s WALL ( 165200 calls) Parallel routines fft_scatter : 10.26s CPU 10.36s WALL ( 165392 calls) PWSCF : 1m 7.23s CPU 1m10.32s WALL This run was terminated on: 17:31:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=