Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 6:57 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 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 47 47 13 2975 2975 424 Max 48 48 14 2982 2982 430 Sum 3441 3441 949 214505 214505 30681 bravais-lattice index = 14 lattice parameter (alat) = 10.2468 a.u. unit-cell volume = 1519.6194 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 10.246831 celldm(2)= 1.000000 celldm(3)= 1.412514 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.011058 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.011058 0.999939 0.000000 ) a(3) = ( 0.000000 0.000000 1.412514 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.011059 -0.000000 ) b(2) = ( 0.000000 1.000061 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707958 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Cl 7.00 35.45300 Cl( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7062569 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7062569 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2359859), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500153 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500153 0.2359859), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000306 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000306 0.2359859), wk = 0.0416667 k( 7) = ( 0.2500000 0.0027647 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0027647 0.2359859), wk = 0.0833333 k( 9) = ( 0.2500000 0.2527800 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2527800 0.2359859), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4972659 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4972659 0.2359859), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2472506 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2472506 0.2359859), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0055294 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0055294 0.2359859), wk = 0.0416667 k( 17) = ( -0.5000000 0.2444859 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2444859 0.2359859), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5055600 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5055600 0.2359859), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 214505 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 766, 86) NL pseudopotentials 1.54 Mb ( 383, 264) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2977) G-vector shells 0.01 Mb ( 1450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.02 Mb ( 766, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.69 Mb ( 264, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.98146, renormalised to 72.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 20.8 secs total energy = -336.88296290 Ry Harris-Foulkes estimate = -338.48086911 Ry estimated scf accuracy < 2.31372359 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 3.0 total cpu time spent up to now is 34.4 secs total energy = -337.46662377 Ry Harris-Foulkes estimate = -338.19151502 Ry estimated scf accuracy < 1.37036526 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 3.2 total cpu time spent up to now is 45.6 secs total energy = -337.71607280 Ry Harris-Foulkes estimate = -337.72453761 Ry estimated scf accuracy < 0.02430472 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 7.9 total cpu time spent up to now is 62.9 secs total energy = -337.77726263 Ry Harris-Foulkes estimate = -337.78692101 Ry estimated scf accuracy < 0.02663731 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 1.1 total cpu time spent up to now is 72.1 secs total energy = -337.77479791 Ry Harris-Foulkes estimate = -337.77834911 Ry estimated scf accuracy < 0.00773717 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.0 total cpu time spent up to now is 84.2 secs total energy = -337.77836319 Ry Harris-Foulkes estimate = -337.77870813 Ry estimated scf accuracy < 0.00080999 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 4.3 total cpu time spent up to now is 95.5 secs total energy = -337.77837519 Ry Harris-Foulkes estimate = -337.77843897 Ry estimated scf accuracy < 0.00011608 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 4.0 total cpu time spent up to now is 109.1 secs total energy = -337.77846359 Ry Harris-Foulkes estimate = -337.77849876 Ry estimated scf accuracy < 0.00007193 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-08, avg # of iterations = 3.4 total cpu time spent up to now is 119.8 secs total energy = -337.77847024 Ry Harris-Foulkes estimate = -337.77847175 Ry estimated scf accuracy < 0.00000408 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 4.0 total cpu time spent up to now is 133.4 secs total energy = -337.77847677 Ry Harris-Foulkes estimate = -337.77847730 Ry estimated scf accuracy < 0.00000176 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 1.0 total cpu time spent up to now is 142.2 secs total energy = -337.77847650 Ry Harris-Foulkes estimate = -337.77847682 Ry estimated scf accuracy < 0.00000076 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 154.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26863 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0532 -21.0532 -21.0290 -21.0290 -21.0028 -21.0028 -20.9846 -20.9846 -11.8873 -11.8873 -11.8205 -11.8205 -11.6563 -11.6563 -11.5277 -11.5277 -8.6010 -8.6010 -8.5434 -8.5434 -8.3846 -8.3846 -8.3494 -8.3494 -4.3372 -4.3372 -4.2700 -4.2700 -4.2415 -4.2415 -4.1037 -4.1037 -2.3709 -2.3709 -2.0960 -2.0960 -2.0886 -2.0886 -2.0064 -2.0064 -0.9183 -0.9183 -0.9164 -0.9164 -0.6159 -0.6159 -0.5543 -0.5543 -0.5053 -0.5053 -0.2885 -0.2885 0.3440 0.3440 0.3880 0.3880 0.4870 0.4870 0.5140 0.5140 0.6261 0.6261 0.6665 0.6665 6.2455 6.2455 8.1477 8.1477 8.9081 8.9081 9.0073 9.0073 9.1748 9.1748 9.5001 9.5001 9.6210 9.7094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2360 ( 26857 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0512 -21.0512 -21.0410 -21.0410 -20.9922 -20.9922 -20.9850 -20.9850 -11.8708 -11.8708 -11.8375 -11.8375 -11.6248 -11.6248 -11.5605 -11.5605 -8.5878 -8.5878 -8.5591 -8.5591 -8.3749 -8.3749 -8.3574 -8.3574 -4.3414 -4.3414 -4.2928 -4.2928 -4.2094 -4.2094 -4.1273 -4.1273 -2.3367 -2.3367 -2.2252 -2.2252 -2.0320 -2.0320 -2.0099 -2.0099 -0.7547 -0.7547 -0.5888 -0.5888 -0.5531 -0.5531 -0.5310 -0.5310 -0.4232 -0.4232 -0.3170 -0.3170 0.0973 0.0973 0.2769 0.2769 0.3869 0.3869 0.4006 0.4006 0.5191 0.5191 0.5860 0.5860 6.7475 6.7475 7.7250 7.7250 8.9412 8.9412 9.1836 9.1836 9.5521 9.5521 9.6272 9.6272 9.6677 9.6677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 26842 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0485 -21.0485 -21.0257 -21.0257 -21.0064 -21.0064 -20.9875 -20.9875 -11.8797 -11.8797 -11.7810 -11.7810 -11.7042 -11.7042 -11.5633 -11.5633 -8.5441 -8.5441 -8.5226 -8.5226 -8.3934 -8.3934 -8.3837 -8.3837 -4.3411 -4.3411 -4.2590 -4.2590 -4.2494 -4.2494 -4.1315 -4.1315 -2.3760 -2.3760 -2.2091 -2.2091 -2.0968 -2.0968 -1.9882 -1.9882 -0.7513 -0.7513 -0.7252 -0.7252 -0.5003 -0.5003 -0.4433 -0.4433 -0.3754 -0.3754 -0.2576 -0.2576 0.1049 0.1049 0.2532 0.2532 0.3785 0.3785 0.4421 0.4421 0.5008 0.5008 0.6217 0.6217 6.8091 6.8091 8.4630 8.4630 9.0221 9.0221 9.1161 9.1161 9.3348 9.3348 9.4003 9.4003 9.4862 9.4862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2360 ( 26834 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0473 -21.0473 -21.0383 -21.0383 -20.9947 -20.9947 -20.9876 -20.9876 -11.8554 -11.8554 -11.8060 -11.8060 -11.6701 -11.6701 -11.5997 -11.5997 -8.5385 -8.5385 -8.5275 -8.5275 -8.3908 -8.3908 -8.3860 -8.3860 -4.3336 -4.3336 -4.2951 -4.2951 -4.2139 -4.2139 -4.1555 -4.1555 -2.3459 -2.3459 -2.2704 -2.2704 -2.0366 -2.0366 -1.9926 -1.9926 -0.6534 -0.6534 -0.5013 -0.5013 -0.4589 -0.4589 -0.4036 -0.4036 -0.3223 -0.3223 -0.2340 -0.2340 0.0338 0.0338 0.2071 0.2071 0.2487 0.2487 0.3158 0.3158 0.4054 0.4054 0.4458 0.4458 7.2462 7.2462 8.0635 8.0635 9.0224 9.0224 9.2953 9.2953 9.5630 9.5630 9.7502 9.7502 9.9229 9.9229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 26822 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0427 -21.0427 -21.0217 -21.0217 -21.0110 -21.0110 -20.9911 -20.9911 -11.8607 -11.8607 -11.7621 -11.7621 -11.7152 -11.7152 -11.6258 -11.6258 -8.4769 -8.4769 -8.4517 -8.4517 -8.4429 -8.4429 -8.4386 -8.4386 -4.3449 -4.3449 -4.2791 -4.2791 -4.2031 -4.2031 -4.1854 -4.1854 -2.3611 -2.3611 -2.2837 -2.2837 -2.0799 -2.0799 -1.9968 -1.9968 -0.5796 -0.5796 -0.4744 -0.4744 -0.4175 -0.4175 -0.3905 -0.3905 -0.3082 -0.3082 -0.1975 -0.1975 0.0548 0.0548 0.1069 0.1069 0.2038 0.2038 0.2073 0.2073 0.4631 0.4631 0.5781 0.5781 7.6641 7.6641 8.2505 8.2505 8.7634 8.7634 9.1533 9.1533 9.6569 9.6569 9.8070 9.8070 9.9172 9.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2360 ( 26814 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0428 -21.0428 -21.0354 -21.0354 -20.9975 -20.9975 -20.9907 -20.9907 -11.8258 -11.8258 -11.7549 -11.7549 -11.7269 -11.7269 -11.6605 -11.6605 -8.4669 -8.4669 -8.4495 -8.4495 -8.4483 -8.4483 -8.4421 -8.4421 -4.3292 -4.3292 -4.2939 -4.2939 -4.2063 -4.2063 -4.1948 -4.1948 -2.3495 -2.3495 -2.3155 -2.3155 -2.0308 -2.0308 -1.9962 -1.9962 -0.4690 -0.4690 -0.4211 -0.4211 -0.3209 -0.3209 -0.2384 -0.2384 -0.1817 -0.1817 -0.1283 -0.1283 0.0375 0.0375 0.0472 0.0472 0.0958 0.0958 0.1170 0.1170 0.2476 0.2476 0.2922 0.2922 8.1048 8.1048 8.4692 8.4692 8.8150 8.8150 9.0822 9.0822 9.9238 9.9238 9.9992 9.9992 10.0600 10.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0028-0.0000 ( 26842 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0485 -21.0485 -21.0257 -21.0257 -21.0064 -21.0064 -20.9875 -20.9875 -11.8797 -11.8797 -11.7810 -11.7810 -11.7042 -11.7042 -11.5633 -11.5633 -8.5441 -8.5441 -8.5226 -8.5226 -8.3934 -8.3934 -8.3837 -8.3837 -4.3411 -4.3411 -4.2590 -4.2590 -4.2494 -4.2494 -4.1315 -4.1315 -2.3760 -2.3760 -2.2091 -2.2091 -2.0968 -2.0968 -1.9882 -1.9882 -0.7513 -0.7513 -0.7251 -0.7251 -0.5003 -0.5003 -0.4433 -0.4433 -0.3754 -0.3754 -0.2576 -0.2576 0.1049 0.1049 0.2532 0.2532 0.3785 0.3785 0.4421 0.4421 0.5008 0.5008 0.6217 0.6217 6.8091 6.8091 8.4630 8.4630 9.0221 9.0221 9.1161 9.1161 9.3348 9.3348 9.4003 9.4003 9.4862 9.4862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0028 0.2360 ( 26834 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0473 -21.0473 -21.0383 -21.0383 -20.9947 -20.9947 -20.9876 -20.9876 -11.8554 -11.8554 -11.8060 -11.8060 -11.6701 -11.6701 -11.5997 -11.5997 -8.5385 -8.5385 -8.5275 -8.5275 -8.3908 -8.3908 -8.3860 -8.3860 -4.3336 -4.3336 -4.2951 -4.2951 -4.2139 -4.2139 -4.1555 -4.1555 -2.3459 -2.3459 -2.2704 -2.2704 -2.0366 -2.0366 -1.9926 -1.9926 -0.6534 -0.6534 -0.5013 -0.5013 -0.4589 -0.4589 -0.4036 -0.4036 -0.3223 -0.3223 -0.2340 -0.2340 0.0338 0.0338 0.2071 0.2071 0.2487 0.2487 0.3158 0.3158 0.4054 0.4054 0.4458 0.4458 7.2462 7.2462 8.0635 8.0635 9.0224 9.0224 9.2953 9.2953 9.5630 9.5630 9.7502 9.7502 9.9229 9.9229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2528-0.0000 ( 26811 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0358 -21.0358 -21.0179 -21.0179 -21.0142 -21.0142 -20.9987 -20.9987 -11.8956 -11.8956 -11.7516 -11.7516 -11.7230 -11.7230 -11.5881 -11.5881 -8.4883 -8.4883 -8.4737 -8.4737 -8.4312 -8.4312 -8.4204 -8.4204 -4.3236 -4.3236 -4.3032 -4.3032 -4.2153 -4.2153 -4.1726 -4.1726 -2.3499 -2.3499 -2.2785 -2.2785 -2.1056 -2.1056 -1.9690 -1.9690 -0.7359 -0.7359 -0.7058 -0.7058 -0.5001 -0.5001 -0.3922 -0.3922 -0.2945 -0.2945 -0.2505 -0.2505 0.0087 0.0087 0.0839 0.0839 0.4523 0.4523 0.5579 0.5579 0.5823 0.5823 0.6103 0.6103 7.0802 7.0802 8.4470 8.4470 8.9146 8.9146 9.1379 9.1379 9.1810 9.1810 9.1897 9.1897 9.8325 9.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2528 0.2360 ( 26840 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0377 -21.0377 -21.0325 -21.0325 -21.0001 -21.0001 -20.9961 -20.9961 -11.8608 -11.8608 -11.7888 -11.7888 -11.6901 -11.6901 -11.6227 -11.6227 -8.4718 -8.4718 -8.4614 -8.4614 -8.4438 -8.4438 -8.4343 -8.4343 -4.3179 -4.3179 -4.3053 -4.3053 -4.2115 -4.2115 -4.1873 -4.1873 -2.3412 -2.3412 -2.3139 -2.3139 -2.0392 -2.0392 -1.9818 -1.9818 -0.6264 -0.6264 -0.5152 -0.5152 -0.4946 -0.4946 -0.3742 -0.3742 -0.3244 -0.3244 -0.1355 -0.1355 -0.0904 -0.0904 0.1143 0.1143 0.1771 0.1771 0.3499 0.3499 0.5851 0.5851 0.5918 0.5918 7.5275 7.5275 8.3181 8.3181 8.6601 8.6601 9.0698 9.0698 9.5883 9.5883 9.6690 9.6690 9.9490 9.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4973 0.0000 ( 26815 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0386 -21.0386 -21.0180 -21.0180 -21.0139 -21.0139 -20.9944 -20.9944 -11.8704 -11.8704 -11.7893 -11.7893 -11.6999 -11.6999 -11.6341 -11.6341 -8.5733 -8.5733 -8.4538 -8.4538 -8.3799 -8.3799 -8.3553 -8.3553 -4.3919 -4.3919 -4.2886 -4.2886 -4.2279 -4.2279 -4.1686 -4.1686 -2.3640 -2.3640 -2.3534 -2.3534 -2.1043 -2.1043 -1.9494 -1.9494 -0.8153 -0.8153 -0.6345 -0.6345 -0.5826 -0.5826 -0.4115 -0.4115 -0.2001 -0.2001 -0.0857 -0.0857 0.2131 0.2131 0.2864 0.2864 0.4176 0.4176 0.4465 0.4465 0.4857 0.4857 0.5443 0.5443 7.8744 7.8744 8.0596 8.0596 8.4514 8.4514 8.8814 8.8814 8.9226 8.9226 9.3799 9.3799 9.6753 9.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4973 0.2360 ( 26808 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0395 -21.0395 -21.0333 -21.0333 -20.9988 -20.9988 -20.9931 -20.9931 -11.8278 -11.8278 -11.7542 -11.7542 -11.7416 -11.7416 -11.6766 -11.6766 -8.5408 -8.5408 -8.4812 -8.4812 -8.3736 -8.3736 -8.3611 -8.3611 -4.3532 -4.3532 -4.2929 -4.2929 -4.2314 -4.2314 -4.2058 -4.2058 -2.3835 -2.3835 -2.3465 -2.3465 -2.0550 -2.0550 -1.9758 -1.9758 -0.7046 -0.7046 -0.5501 -0.5501 -0.4818 -0.4818 -0.3270 -0.3270 -0.2793 -0.2793 -0.0166 -0.0166 0.1521 0.1521 0.1831 0.1831 0.2791 0.2791 0.3348 0.3348 0.4486 0.4486 0.4907 0.4907 8.1470 8.1470 8.3301 8.3301 8.5052 8.5052 8.9125 8.9125 8.9907 8.9907 9.4373 9.4373 9.6559 9.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2473-0.0000 ( 26844 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0495 -21.0495 -21.0274 -21.0274 -21.0041 -21.0041 -20.9853 -20.9853 -11.8547 -11.8547 -11.7722 -11.7722 -11.7480 -11.7480 -11.5893 -11.5893 -8.5839 -8.5839 -8.5166 -8.5166 -8.3601 -8.3601 -8.3314 -8.3314 -4.3911 -4.3911 -4.2604 -4.2604 -4.2566 -4.2566 -4.1326 -4.1326 -2.4031 -2.4031 -2.3225 -2.3225 -2.1144 -2.1144 -1.9434 -1.9434 -0.6778 -0.6778 -0.6339 -0.6339 -0.5529 -0.5529 -0.4385 -0.4385 -0.1891 -0.1891 -0.0504 -0.0504 -0.0173 -0.0173 0.1539 0.1539 0.3703 0.3703 0.4721 0.4721 0.5069 0.5069 0.5824 0.5824 7.3539 7.3539 8.4337 8.4337 8.5913 8.5913 8.6515 8.6515 9.1246 9.1246 9.4049 9.4049 9.4907 9.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2473 0.2360 ( 26826 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0482 -21.0482 -21.0392 -21.0392 -20.9931 -20.9931 -20.9857 -20.9857 -11.8286 -11.8286 -11.7752 -11.7752 -11.7284 -11.7284 -11.6371 -11.6371 -8.5645 -8.5645 -8.5309 -8.5309 -8.3534 -8.3534 -8.3391 -8.3391 -4.3571 -4.3571 -4.2919 -4.2919 -4.2373 -4.2373 -4.1745 -4.1745 -2.3751 -2.3751 -2.3186 -2.3186 -2.0632 -2.0632 -1.9697 -1.9697 -0.6600 -0.6600 -0.6411 -0.6411 -0.3489 -0.3489 -0.3270 -0.3270 -0.2071 -0.2071 -0.0478 -0.0478 -0.0194 -0.0194 0.1563 0.1563 0.2391 0.2391 0.2891 0.2891 0.4454 0.4454 0.4824 0.4824 7.5641 7.5641 7.9565 7.9565 9.0959 9.0959 9.1943 9.1943 9.2627 9.2627 9.4078 9.4078 9.5842 9.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0055 0.0000 ( 26822 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0427 -21.0427 -21.0217 -21.0217 -21.0110 -21.0110 -20.9911 -20.9911 -11.8607 -11.8607 -11.7621 -11.7621 -11.7152 -11.7152 -11.6258 -11.6258 -8.4769 -8.4769 -8.4517 -8.4517 -8.4429 -8.4429 -8.4386 -8.4386 -4.3449 -4.3449 -4.2791 -4.2791 -4.2031 -4.2031 -4.1854 -4.1854 -2.3611 -2.3611 -2.2837 -2.2837 -2.0799 -2.0799 -1.9968 -1.9968 -0.5796 -0.5796 -0.4744 -0.4744 -0.4175 -0.4175 -0.3905 -0.3905 -0.3082 -0.3082 -0.1975 -0.1975 0.0548 0.0548 0.1069 0.1069 0.2038 0.2038 0.2073 0.2073 0.4631 0.4631 0.5781 0.5781 7.6641 7.6641 8.2505 8.2505 8.7634 8.7634 9.1533 9.1533 9.6569 9.6569 9.8070 9.8070 9.9172 9.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0055 0.2360 ( 26814 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0428 -21.0428 -21.0354 -21.0354 -20.9975 -20.9975 -20.9907 -20.9907 -11.8258 -11.8258 -11.7549 -11.7549 -11.7269 -11.7269 -11.6605 -11.6605 -8.4669 -8.4669 -8.4495 -8.4495 -8.4483 -8.4483 -8.4421 -8.4421 -4.3292 -4.3292 -4.2939 -4.2939 -4.2063 -4.2063 -4.1948 -4.1948 -2.3495 -2.3495 -2.3155 -2.3155 -2.0308 -2.0308 -1.9962 -1.9962 -0.4690 -0.4690 -0.4210 -0.4210 -0.3209 -0.3209 -0.2384 -0.2384 -0.1817 -0.1817 -0.1283 -0.1283 0.0375 0.0375 0.0472 0.0472 0.0958 0.0958 0.1170 0.1170 0.2476 0.2476 0.2922 0.2922 8.1048 8.1048 8.4692 8.4692 8.8150 8.8150 9.0822 9.0822 9.9238 9.9238 9.9992 9.9993 10.0600 10.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2445 0.0000 ( 26815 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0386 -21.0386 -21.0180 -21.0180 -21.0139 -21.0139 -20.9944 -20.9944 -11.8704 -11.8704 -11.7893 -11.7893 -11.6999 -11.6999 -11.6341 -11.6341 -8.5733 -8.5733 -8.4538 -8.4538 -8.3799 -8.3799 -8.3553 -8.3553 -4.3919 -4.3919 -4.2886 -4.2886 -4.2279 -4.2279 -4.1686 -4.1686 -2.3640 -2.3640 -2.3534 -2.3534 -2.1043 -2.1043 -1.9494 -1.9494 -0.8153 -0.8153 -0.6345 -0.6345 -0.5826 -0.5826 -0.4115 -0.4115 -0.2001 -0.2001 -0.0857 -0.0857 0.2131 0.2131 0.2864 0.2864 0.4176 0.4176 0.4465 0.4465 0.4857 0.4857 0.5443 0.5443 7.8744 7.8744 8.0596 8.0596 8.4514 8.4514 8.8814 8.8814 8.9226 8.9226 9.3799 9.3799 9.6753 9.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2445 0.2360 ( 26808 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0395 -21.0395 -21.0333 -21.0333 -20.9988 -20.9988 -20.9931 -20.9931 -11.8278 -11.8278 -11.7542 -11.7542 -11.7416 -11.7416 -11.6766 -11.6766 -8.5408 -8.5408 -8.4812 -8.4812 -8.3736 -8.3736 -8.3611 -8.3611 -4.3532 -4.3532 -4.2929 -4.2929 -4.2314 -4.2314 -4.2058 -4.2058 -2.3835 -2.3835 -2.3465 -2.3465 -2.0550 -2.0550 -1.9758 -1.9758 -0.7046 -0.7046 -0.5501 -0.5501 -0.4818 -0.4818 -0.3270 -0.3270 -0.2793 -0.2793 -0.0166 -0.0166 0.1521 0.1521 0.1831 0.1831 0.2791 0.2791 0.3348 0.3348 0.4486 0.4486 0.4907 0.4907 8.1470 8.1470 8.3301 8.3301 8.5052 8.5052 8.9125 8.9125 8.9907 8.9907 9.4373 9.4373 9.6559 9.6560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5056 0.0000 ( 26808 PWs) bands (ev): -42.5492 -42.5492 -42.5490 -42.5490 -42.4856 -42.4856 -42.4854 -42.4854 -21.0328 -21.0328 -21.0184 -21.0184 -21.0127 -21.0127 -20.9992 -20.9992 -11.8768 -11.8768 -11.8190 -11.8190 -11.6751 -11.6751 -11.6521 -11.6521 -8.6216 -8.6216 -8.4411 -8.4411 -8.3363 -8.3363 -8.3158 -8.3158 -4.4355 -4.4355 -4.3037 -4.3037 -4.2438 -4.2438 -4.1607 -4.1607 -2.4149 -2.4149 -2.3067 -2.3067 -2.1290 -2.1290 -1.9303 -1.9303 -1.0721 -1.0721 -0.8639 -0.8639 -0.5356 -0.5356 -0.3995 -0.3995 -0.0968 -0.0968 -0.0107 -0.0107 0.3379 0.3379 0.4180 0.4180 0.4603 0.4603 0.5244 0.5244 0.6171 0.6171 0.6909 0.6909 7.6545 7.6545 8.0512 8.0512 8.3309 8.3309 8.5713 8.5713 8.6466 8.6466 8.7533 8.7534 9.7786 9.7786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5056 0.2360 ( 26816 PWs) bands (ev): -42.5491 -42.5491 -42.5490 -42.5490 -42.4856 -42.4856 -42.4855 -42.4855 -21.0355 -21.0355 -21.0314 -21.0314 -20.9999 -20.9999 -20.9962 -20.9962 -11.8239 -11.8239 -11.7840 -11.7840 -11.7121 -11.7121 -11.7118 -11.7118 -8.5731 -8.5731 -8.4835 -8.4835 -8.3302 -8.3302 -8.3196 -8.3196 -4.3788 -4.3788 -4.2952 -4.2952 -4.2444 -4.2444 -4.2229 -4.2229 -2.4307 -2.4307 -2.3651 -2.3651 -2.0624 -2.0624 -1.9748 -1.9748 -0.8866 -0.8866 -0.6630 -0.6630 -0.5619 -0.5619 -0.3118 -0.3118 -0.2786 -0.2786 0.0575 0.0575 0.1724 0.1724 0.2547 0.2547 0.4253 0.4253 0.4881 0.4881 0.6183 0.6183 0.6757 0.6757 8.0291 8.0291 8.2793 8.2793 8.3670 8.3670 8.5401 8.5401 8.6858 8.6858 8.9928 8.9928 9.2468 9.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5042 ev ! total energy = -337.77847675 Ry Harris-Foulkes estimate = -337.77847675 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.47096421 Ry hartree contribution = 93.17164318 Ry xc contribution = -95.10836744 Ry ewald contribution = -193.37078827 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file LiH2ClO.save init_run : 4.90s CPU 5.10s WALL ( 1 calls) electrons : 145.84s CPU 147.27s WALL ( 1 calls) Called by init_run: wfcinit : 4.43s CPU 4.53s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 126.62s CPU 127.80s WALL ( 12 calls) sum_band : 17.98s CPU 18.19s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.11s WALL ( 13 calls) newd : 1.07s CPU 1.11s WALL ( 13 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.51s WALL ( 500 calls) cegterg : 121.48s CPU 122.54s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.36s WALL ( 240 calls) addusdens : 0.67s CPU 0.68s WALL ( 12 calls) Called by *egterg: h_psi : 86.13s CPU 87.07s WALL ( 1127 calls) s_psi : 5.04s CPU 5.03s WALL ( 1127 calls) g_psi : 0.15s CPU 0.17s WALL ( 867 calls) cdiaghg : 18.21s CPU 18.08s WALL ( 1107 calls) cegterg:over : 5.27s CPU 5.34s WALL ( 867 calls) cegterg:upda : 4.87s CPU 4.90s WALL ( 867 calls) cegterg:last : 1.52s CPU 1.56s WALL ( 240 calls) cdiaghg:chol : 0.92s CPU 0.83s WALL ( 1107 calls) cdiaghg:inve : 0.57s CPU 0.54s WALL ( 1107 calls) cdiaghg:para : 1.03s CPU 1.10s WALL ( 2214 calls) Called by h_psi: h_psi:vloc : 75.52s CPU 76.54s WALL ( 1127 calls) h_psi:vnl : 10.30s CPU 10.24s WALL ( 1127 calls) add_vuspsi : 5.17s CPU 5.13s WALL ( 1127 calls) General routines calbec : 6.90s CPU 6.84s WALL ( 1367 calls) fft : 0.17s CPU 0.19s WALL ( 243 calls) fftw : 85.29s CPU 86.07s WALL ( 268488 calls) Parallel routines fft_scatter : 41.71s CPU 42.66s WALL ( 268731 calls) PWSCF : 2m39.53s CPU 2m43.34s WALL This run was terminated on: 10: 9:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=