Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:24:25 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 188 118 32 8374 4190 598 Max 190 119 33 8376 4204 601 Sum 6777 4257 1177 301491 151125 21579 bravais-lattice index = 14 lattice parameter (alat) = 16.3773 a.u. unit-cell volume = 3161.6620 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 16.377310 celldm(2)= 1.000000 celldm(3)= 0.719760 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.719760 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.389352 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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 PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Cl 7.00 35.45300 Cl( 1.00) F 7.00 18.99840 F( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3473380), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6946760), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3473380), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6946760), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3473380), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6946760), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 301491 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 151125 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.09 Mb ( 1056, 192) NL pseudopotentials 4.00 Mb ( 528, 496) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8375) G-vector shells 0.03 Mb ( 3665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.38 Mb ( 1056, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.91 Mb ( 496, 2, 192) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.99904, renormalised to 160.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 27.4 secs total energy = -942.44124717 Ry Harris-Foulkes estimate = -944.51721507 Ry estimated scf accuracy < 2.72674213 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 4.8 total cpu time spent up to now is 48.0 secs total energy = -943.04285111 Ry Harris-Foulkes estimate = -944.32225627 Ry estimated scf accuracy < 2.54844011 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 63.2 secs total energy = -943.58979508 Ry Harris-Foulkes estimate = -943.62384585 Ry estimated scf accuracy < 0.06042169 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 10.3 total cpu time spent up to now is 91.8 secs total energy = -943.60678601 Ry Harris-Foulkes estimate = -943.61893837 Ry estimated scf accuracy < 0.02684882 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 106.0 secs total energy = -943.61199009 Ry Harris-Foulkes estimate = -943.61225833 Ry estimated scf accuracy < 0.00052970 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 7.6 total cpu time spent up to now is 129.5 secs total energy = -943.61216938 Ry Harris-Foulkes estimate = -943.61225382 Ry estimated scf accuracy < 0.00018538 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 143.9 secs total energy = -943.61221219 Ry Harris-Foulkes estimate = -943.61221634 Ry estimated scf accuracy < 0.00001153 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 158.4 secs total energy = -943.61221498 Ry Harris-Foulkes estimate = -943.61221498 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 174.8 secs total energy = -943.61221507 Ry Harris-Foulkes estimate = -943.61221514 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 190.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18903 PWs) bands (ev): -23.0819 -23.0819 -23.0793 -23.0793 -21.3928 -21.3928 -21.3927 -21.3927 -21.2581 -21.2581 -21.2554 -21.2554 -21.2443 -21.2443 -21.2416 -21.2416 -20.5830 -20.5830 -20.5828 -20.5828 -20.4801 -20.4801 -20.4796 -20.4796 -16.4713 -16.4713 -16.4420 -16.4420 -14.2839 -14.2839 -14.2455 -14.2455 -14.2247 -14.2247 -14.2242 -14.2242 -14.2226 -14.2226 -14.2122 -14.2122 -9.0209 -9.0209 -8.7612 -8.7612 -8.7171 -8.7171 -8.5716 -8.5716 -5.0718 -5.0718 -5.0120 -5.0120 -5.0074 -5.0074 -4.9555 -4.9555 -4.8015 -4.8015 -4.7825 -4.7825 -4.7277 -4.7277 -4.6374 -4.6374 -4.6220 -4.6220 -4.5769 -4.5769 -4.5738 -4.5738 -4.5506 -4.5506 -2.9039 -2.9039 -2.8118 -2.8118 -2.7995 -2.7995 -2.7930 -2.7930 -2.7845 -2.7845 -2.7492 -2.7492 -2.6907 -2.6907 -2.5098 -2.5098 -2.3278 -2.3278 -2.3129 -2.3129 -2.1979 -2.1979 -2.1718 -2.1718 -1.9709 -1.9709 -1.9131 -1.9131 -1.8363 -1.8363 -1.8351 -1.8351 -1.7833 -1.7833 -1.7517 -1.7517 -1.6444 -1.6444 -1.5181 -1.5181 -1.4271 -1.4271 -1.4066 -1.4066 -1.3822 -1.3822 -1.3686 -1.3686 -1.1693 -1.1693 -1.1585 -1.1585 -1.0226 -1.0226 -0.9846 -0.9846 -0.9708 -0.9708 -0.9626 -0.9626 -0.9127 -0.9127 -0.9083 -0.9083 -0.8983 -0.8983 -0.6809 -0.6809 -0.6789 -0.6789 -0.6740 -0.6740 -0.5989 -0.5989 -0.5701 -0.5701 -0.5283 -0.5283 -0.5185 -0.5185 -0.5007 -0.5007 -0.4955 -0.4955 -0.4745 -0.4745 -0.4549 -0.4549 2.9440 2.9440 3.2208 3.2208 5.5829 5.5829 5.7384 5.7384 5.7582 5.7582 5.7660 5.7660 5.8712 5.8712 6.1286 6.1286 6.1882 6.1882 6.5361 6.5361 8.5595 8.5595 9.5020 9.5020 9.5913 9.5913 10.0655 10.0655 10.0723 10.0723 10.2481 10.2482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3473 ( 18855 PWs) bands (ev): -23.0746 -23.0746 -23.0724 -23.0724 -21.4229 -21.4229 -21.4226 -21.4226 -21.2581 -21.2581 -21.2556 -21.2556 -21.2441 -21.2441 -21.2415 -21.2415 -20.5596 -20.5596 -20.5590 -20.5590 -20.4803 -20.4803 -20.4792 -20.4792 -16.4676 -16.4676 -16.4397 -16.4397 -14.2919 -14.2919 -14.2493 -14.2493 -14.2283 -14.2283 -14.2254 -14.2254 -14.2232 -14.2232 -14.2127 -14.2127 -8.9617 -8.9617 -8.7526 -8.7526 -8.6566 -8.6566 -8.5829 -8.5829 -5.1002 -5.1002 -5.0600 -5.0600 -4.9990 -4.9990 -4.9942 -4.9942 -4.9677 -4.9677 -4.9427 -4.9427 -4.7028 -4.7028 -4.6471 -4.6471 -4.6353 -4.6353 -4.5948 -4.5948 -4.5650 -4.5650 -4.5485 -4.5485 -2.9176 -2.9176 -2.9075 -2.9075 -2.8777 -2.8777 -2.8662 -2.8662 -2.8448 -2.8448 -2.7731 -2.7731 -2.4611 -2.4611 -2.3941 -2.3941 -2.2952 -2.2952 -2.2747 -2.2747 -1.9721 -1.9721 -1.9522 -1.9522 -1.8990 -1.8990 -1.7981 -1.7981 -1.7484 -1.7484 -1.7345 -1.7345 -1.7310 -1.7310 -1.6941 -1.6941 -1.5689 -1.5689 -1.5112 -1.5112 -1.4050 -1.4050 -1.3841 -1.3841 -1.3507 -1.3507 -1.3331 -1.3331 -1.2435 -1.2435 -1.1794 -1.1794 -1.1509 -1.1509 -1.0862 -1.0862 -1.0664 -1.0664 -1.0410 -1.0410 -1.0112 -1.0112 -0.9727 -0.9727 -0.9207 -0.9207 -0.8068 -0.8068 -0.8041 -0.8041 -0.7286 -0.7286 -0.6831 -0.6831 -0.6813 -0.6813 -0.4808 -0.4808 -0.4672 -0.4672 -0.4542 -0.4542 -0.4484 -0.4484 -0.4115 -0.4115 -0.3940 -0.3940 2.9604 2.9604 3.2134 3.2134 5.5404 5.5404 5.7093 5.7093 5.7137 5.7137 5.7553 5.7553 5.8814 5.8814 6.0865 6.0865 6.4004 6.4004 6.6476 6.6476 8.7914 8.7914 9.7586 9.7586 9.7999 9.7999 10.0367 10.0367 10.0469 10.0469 10.1287 10.1288 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6947 ( 18874 PWs) bands (ev): -23.0672 -23.0672 -23.0654 -23.0654 -21.4517 -21.4517 -21.4513 -21.4513 -21.2580 -21.2580 -21.2557 -21.2557 -21.2439 -21.2439 -21.2416 -21.2416 -20.5377 -20.5377 -20.5368 -20.5368 -20.4803 -20.4803 -20.4789 -20.4789 -16.4638 -16.4638 -16.4374 -16.4374 -14.2999 -14.2999 -14.2542 -14.2542 -14.2314 -14.2314 -14.2261 -14.2261 -14.2238 -14.2238 -14.2132 -14.2132 -8.8914 -8.8914 -8.7440 -8.7440 -8.6091 -8.6091 -8.5866 -8.5866 -5.2969 -5.2969 -5.1906 -5.1906 -5.0185 -5.0185 -4.9865 -4.9865 -4.9669 -4.9669 -4.9485 -4.9485 -4.7200 -4.7200 -4.6451 -4.6451 -4.6348 -4.6348 -4.6319 -4.6319 -4.5671 -4.5671 -4.5513 -4.5513 -2.9983 -2.9983 -2.9908 -2.9908 -2.9195 -2.9195 -2.8989 -2.8989 -2.8394 -2.8394 -2.7968 -2.7968 -2.4271 -2.4271 -2.2687 -2.2687 -2.1105 -2.1105 -2.0904 -2.0904 -1.8617 -1.8617 -1.7607 -1.7607 -1.7026 -1.7026 -1.7023 -1.7023 -1.6632 -1.6632 -1.6346 -1.6346 -1.6041 -1.6041 -1.5806 -1.5806 -1.5786 -1.5786 -1.4095 -1.4095 -1.4065 -1.4065 -1.3970 -1.3970 -1.3880 -1.3880 -1.3795 -1.3795 -1.3489 -1.3489 -1.3394 -1.3394 -1.2739 -1.2739 -1.2295 -1.2295 -1.1612 -1.1612 -1.1540 -1.1540 -1.0350 -1.0350 -1.0039 -1.0039 -0.9339 -0.9339 -0.9044 -0.9044 -0.8838 -0.8838 -0.8033 -0.8033 -0.7668 -0.7668 -0.7139 -0.7139 -0.4725 -0.4725 -0.4627 -0.4627 -0.4031 -0.4031 -0.3840 -0.3840 -0.3820 -0.3820 -0.3719 -0.3719 2.9700 2.9700 3.2060 3.2060 5.4976 5.4976 5.6616 5.6616 5.6973 5.6973 5.7430 5.7430 5.8878 5.8878 6.0450 6.0450 6.6775 6.6775 6.7296 6.7296 9.1882 9.1882 9.7503 9.7503 9.9967 9.9968 10.1153 10.1153 10.1202 10.1202 10.2169 10.2169 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 18903 PWs) bands (ev): -23.0812 -23.0812 -23.0799 -23.0799 -21.3928 -21.3928 -21.3927 -21.3927 -21.2576 -21.2576 -21.2562 -21.2562 -21.2437 -21.2437 -21.2424 -21.2424 -20.5829 -20.5829 -20.5828 -20.5828 -20.4798 -20.4798 -20.4796 -20.4796 -16.4639 -16.4639 -16.4493 -16.4493 -14.2774 -14.2774 -14.2580 -14.2580 -14.2288 -14.2288 -14.2235 -14.2235 -14.2165 -14.2165 -14.2090 -14.2090 -8.9573 -8.9573 -8.8233 -8.8233 -8.6886 -8.6886 -8.6115 -8.6115 -5.0453 -5.0453 -5.0149 -5.0149 -4.9677 -4.9677 -4.9405 -4.9405 -4.7976 -4.7976 -4.7832 -4.7832 -4.7394 -4.7394 -4.7136 -4.7136 -4.6125 -4.6125 -4.6019 -4.6019 -4.5685 -4.5685 -4.5259 -4.5259 -2.9330 -2.9330 -2.9297 -2.9297 -2.8363 -2.8363 -2.8003 -2.8003 -2.7960 -2.7960 -2.7740 -2.7740 -2.6253 -2.6253 -2.5256 -2.5256 -2.3390 -2.3390 -2.3350 -2.3350 -2.1537 -2.1537 -2.0023 -2.0023 -1.9588 -1.9588 -1.9220 -1.9220 -1.8600 -1.8600 -1.7202 -1.7202 -1.6580 -1.6580 -1.6129 -1.6129 -1.5731 -1.5731 -1.5385 -1.5385 -1.4087 -1.4087 -1.3863 -1.3863 -1.3634 -1.3634 -1.3358 -1.3358 -1.2306 -1.2306 -1.2116 -1.2116 -1.1692 -1.1692 -1.1130 -1.1130 -1.0179 -1.0179 -0.9908 -0.9908 -0.9575 -0.9575 -0.9377 -0.9377 -0.8118 -0.8118 -0.7537 -0.7537 -0.6757 -0.6757 -0.6459 -0.6459 -0.6103 -0.6103 -0.6019 -0.6019 -0.5340 -0.5340 -0.5279 -0.5279 -0.5099 -0.5099 -0.5043 -0.5043 -0.4627 -0.4627 -0.4523 -0.4523 3.0481 3.0481 3.1836 3.1836 5.5671 5.5671 5.6183 5.6183 5.7512 5.7512 5.7865 5.7865 5.9538 5.9538 6.0713 6.0713 6.3728 6.3728 6.5482 6.5482 8.5849 8.5849 8.9787 8.9787 9.6727 9.6727 10.0964 10.0964 10.2363 10.2363 10.2841 10.2841 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3473 ( 18883 PWs) bands (ev): -23.0740 -23.0740 -23.0729 -23.0729 -21.4228 -21.4228 -21.4227 -21.4227 -21.2576 -21.2576 -21.2563 -21.2563 -21.2436 -21.2436 -21.2423 -21.2423 -20.5594 -20.5594 -20.5591 -20.5591 -20.4799 -20.4799 -20.4794 -20.4794 -16.4608 -16.4608 -16.4469 -16.4469 -14.2843 -14.2843 -14.2636 -14.2636 -14.2298 -14.2298 -14.2246 -14.2246 -14.2172 -14.2172 -14.2100 -14.2100 -8.9094 -8.9094 -8.8010 -8.8010 -8.6483 -8.6483 -8.6073 -8.6073 -5.0997 -5.0997 -5.0629 -5.0629 -5.0013 -5.0013 -4.9819 -4.9819 -4.9482 -4.9482 -4.9285 -4.9285 -4.7287 -4.7287 -4.6785 -4.6785 -4.6283 -4.6283 -4.6060 -4.6060 -4.5636 -4.5636 -4.5185 -4.5185 -2.9320 -2.9320 -2.9059 -2.9059 -2.8913 -2.8913 -2.8755 -2.8755 -2.8153 -2.8153 -2.7549 -2.7549 -2.4194 -2.4194 -2.3499 -2.3499 -2.3261 -2.3261 -2.2785 -2.2785 -1.9930 -1.9930 -1.9498 -1.9498 -1.9124 -1.9124 -1.8635 -1.8635 -1.7984 -1.7984 -1.7686 -1.7686 -1.6193 -1.6193 -1.5836 -1.5836 -1.5405 -1.5405 -1.4935 -1.4935 -1.3789 -1.3789 -1.3704 -1.3704 -1.3567 -1.3567 -1.3199 -1.3199 -1.2896 -1.2896 -1.2525 -1.2525 -1.1721 -1.1721 -1.1363 -1.1363 -1.0772 -1.0772 -1.0429 -1.0429 -1.0130 -1.0130 -0.9851 -0.9851 -0.8624 -0.8624 -0.8368 -0.8368 -0.7586 -0.7586 -0.7097 -0.7097 -0.6798 -0.6798 -0.6614 -0.6614 -0.5231 -0.5231 -0.5031 -0.5031 -0.4796 -0.4796 -0.4682 -0.4682 -0.4194 -0.4194 -0.4068 -0.4068 3.0518 3.0518 3.1779 3.1779 5.5511 5.5511 5.6128 5.6128 5.7364 5.7364 5.7815 5.7815 5.9286 5.9286 6.0395 6.0395 6.5271 6.5271 6.6519 6.6519 8.8213 8.8213 9.2193 9.2193 9.8848 9.8848 10.0728 10.0728 10.1299 10.1299 10.3023 10.3024 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6947 ( 18916 PWs) bands (ev): -23.0668 -23.0668 -23.0659 -23.0659 -21.4516 -21.4516 -21.4514 -21.4514 -21.2575 -21.2575 -21.2564 -21.2564 -21.2434 -21.2434 -21.2423 -21.2423 -20.5374 -20.5374 -20.5369 -20.5369 -20.4799 -20.4799 -20.4792 -20.4792 -16.4577 -16.4577 -16.4445 -16.4445 -14.2914 -14.2914 -14.2695 -14.2695 -14.2307 -14.2307 -14.2255 -14.2255 -14.2177 -14.2177 -14.2108 -14.2108 -8.8573 -8.8573 -8.7834 -8.7834 -8.6083 -8.6083 -8.5968 -8.5968 -5.2878 -5.2878 -5.2327 -5.2327 -5.0006 -5.0006 -4.9849 -4.9849 -4.9431 -4.9431 -4.9389 -4.9389 -4.7360 -4.7360 -4.6842 -4.6842 -4.6405 -4.6405 -4.6181 -4.6181 -4.5602 -4.5602 -4.5157 -4.5157 -2.9800 -2.9800 -2.9397 -2.9397 -2.9105 -2.9105 -2.8461 -2.8461 -2.8007 -2.8007 -2.7626 -2.7626 -2.3680 -2.3680 -2.2915 -2.2915 -2.1283 -2.1283 -2.1159 -2.1159 -1.9277 -1.9277 -1.8652 -1.8652 -1.8469 -1.8469 -1.8240 -1.8240 -1.7763 -1.7763 -1.7283 -1.7283 -1.6026 -1.6026 -1.5472 -1.5472 -1.5099 -1.5099 -1.4655 -1.4655 -1.4048 -1.4048 -1.3955 -1.3955 -1.3292 -1.3292 -1.3115 -1.3115 -1.2713 -1.2713 -1.2525 -1.2525 -1.2084 -1.2084 -1.1764 -1.1764 -1.1416 -1.1416 -1.1190 -1.1190 -1.0875 -1.0875 -1.0195 -1.0195 -0.9222 -0.9222 -0.9009 -0.9009 -0.8487 -0.8487 -0.7611 -0.7611 -0.7269 -0.7269 -0.6896 -0.6896 -0.5138 -0.5138 -0.4986 -0.4986 -0.4712 -0.4712 -0.4321 -0.4321 -0.3833 -0.3833 -0.3821 -0.3821 3.0532 3.0532 3.1723 3.1723 5.5314 5.5314 5.6027 5.6027 5.7193 5.7193 5.7720 5.7720 5.9093 5.9093 6.0086 6.0086 6.7321 6.7321 6.7455 6.7455 9.2202 9.2202 9.5927 9.5927 9.8742 9.8742 9.8902 9.8902 10.1590 10.1591 10.1825 10.1826 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 18868 PWs) bands (ev): -23.0808 -23.0808 -23.0802 -23.0802 -21.3928 -21.3928 -21.3927 -21.3927 -21.2575 -21.2575 -21.2568 -21.2568 -21.2434 -21.2434 -21.2427 -21.2427 -20.5828 -20.5828 -20.5828 -20.5828 -20.4796 -20.4796 -20.4795 -20.4795 -16.4601 -16.4601 -16.4527 -16.4527 -14.2733 -14.2733 -14.2611 -14.2611 -14.2453 -14.2453 -14.2400 -14.2400 -14.1996 -14.1996 -14.1940 -14.1940 -8.9054 -8.9054 -8.8197 -8.8197 -8.7113 -8.7113 -8.6540 -8.6540 -5.0133 -5.0133 -4.9960 -4.9960 -4.9475 -4.9475 -4.9370 -4.9370 -4.8097 -4.8097 -4.7915 -4.7915 -4.7293 -4.7293 -4.7125 -4.7125 -4.6592 -4.6592 -4.6415 -4.6415 -4.5511 -4.5511 -4.5143 -4.5143 -2.9407 -2.9407 -2.9356 -2.9356 -2.9122 -2.9122 -2.9054 -2.9054 -2.8072 -2.8072 -2.7893 -2.7893 -2.5705 -2.5705 -2.5180 -2.5180 -2.3350 -2.3350 -2.3195 -2.3195 -2.0010 -2.0010 -1.9882 -1.9882 -1.9260 -1.9260 -1.8850 -1.8850 -1.7724 -1.7724 -1.7040 -1.7040 -1.6481 -1.6481 -1.5347 -1.5347 -1.5203 -1.5203 -1.5023 -1.5023 -1.4180 -1.4180 -1.3739 -1.3739 -1.3269 -1.3269 -1.3135 -1.3135 -1.2859 -1.2859 -1.2293 -1.2293 -1.1906 -1.1906 -1.1600 -1.1600 -1.0970 -1.0970 -1.0709 -1.0709 -1.0386 -1.0386 -1.0067 -1.0067 -0.7750 -0.7750 -0.7460 -0.7460 -0.6983 -0.6983 -0.6688 -0.6688 -0.6315 -0.6315 -0.6125 -0.6125 -0.5362 -0.5362 -0.5323 -0.5323 -0.5120 -0.5120 -0.5073 -0.5073 -0.4556 -0.4556 -0.4491 -0.4491 3.1133 3.1133 3.1799 3.1799 5.5021 5.5021 5.5393 5.5393 5.7874 5.7874 5.8607 5.8607 5.9477 5.9477 6.0261 6.0261 6.5053 6.5053 6.5943 6.5943 8.5939 8.5939 8.8069 8.8069 9.8338 9.8338 10.0209 10.0210 10.1145 10.1146 10.2914 10.2914 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3473 ( 18883 PWs) bands (ev): -23.0737 -23.0737 -23.0732 -23.0732 -21.4228 -21.4228 -21.4227 -21.4227 -21.2575 -21.2575 -21.2568 -21.2568 -21.2433 -21.2433 -21.2426 -21.2426 -20.5593 -20.5593 -20.5591 -20.5591 -20.4796 -20.4796 -20.4794 -20.4794 -16.4574 -16.4574 -16.4505 -16.4505 -14.2791 -14.2791 -14.2669 -14.2669 -14.2457 -14.2457 -14.2416 -14.2416 -14.2000 -14.2000 -14.1947 -14.1947 -8.8723 -8.8723 -8.8115 -8.8115 -8.6607 -8.6607 -8.6335 -8.6335 -5.1044 -5.1044 -5.0706 -5.0706 -4.9909 -4.9909 -4.9626 -4.9626 -4.9308 -4.9308 -4.9215 -4.9215 -4.7462 -4.7462 -4.6966 -4.6966 -4.6348 -4.6348 -4.6103 -4.6103 -4.5529 -4.5529 -4.5140 -4.5140 -2.9662 -2.9662 -2.9375 -2.9375 -2.8586 -2.8586 -2.8503 -2.8503 -2.7849 -2.7849 -2.7523 -2.7523 -2.3760 -2.3760 -2.3456 -2.3456 -2.3001 -2.3001 -2.2837 -2.2837 -2.0271 -2.0271 -1.9867 -1.9867 -1.9565 -1.9565 -1.8528 -1.8528 -1.7944 -1.7944 -1.7126 -1.7126 -1.6616 -1.6616 -1.5833 -1.5833 -1.4852 -1.4852 -1.4051 -1.4051 -1.3868 -1.3868 -1.3675 -1.3675 -1.3525 -1.3525 -1.3287 -1.3287 -1.2926 -1.2926 -1.2781 -1.2781 -1.2134 -1.2134 -1.1735 -1.1735 -1.1139 -1.1139 -1.0543 -1.0543 -1.0118 -1.0118 -0.9742 -0.9742 -0.8216 -0.8216 -0.7990 -0.7990 -0.7742 -0.7742 -0.7154 -0.7154 -0.6741 -0.6741 -0.6524 -0.6524 -0.5379 -0.5379 -0.5098 -0.5098 -0.4982 -0.4982 -0.4862 -0.4862 -0.4511 -0.4511 -0.4292 -0.4292 3.1119 3.1119 3.1753 3.1753 5.5077 5.5077 5.5482 5.5482 5.7745 5.7745 5.8611 5.8611 5.9214 5.9214 6.0060 6.0060 6.6112 6.6112 6.6739 6.6739 8.8435 8.8435 9.1130 9.1130 9.8740 9.8740 10.0310 10.0310 10.0643 10.0643 10.2398 10.2398 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6947 ( 18868 PWs) bands (ev): -23.0665 -23.0665 -23.0661 -23.0661 -21.4515 -21.4515 -21.4514 -21.4514 -21.2574 -21.2574 -21.2568 -21.2568 -21.2432 -21.2432 -21.2426 -21.2426 -20.5372 -20.5372 -20.5370 -20.5370 -20.4796 -20.4796 -20.4792 -20.4792 -16.4548 -16.4548 -16.4482 -16.4482 -14.2855 -14.2855 -14.2732 -14.2732 -14.2457 -14.2457 -14.2425 -14.2425 -14.2004 -14.2004 -14.1954 -14.1954 -8.8405 -8.8405 -8.8033 -8.8033 -8.6111 -8.6111 -8.6050 -8.6050 -5.2869 -5.2869 -5.2559 -5.2559 -4.9977 -4.9977 -4.9824 -4.9824 -4.9272 -4.9272 -4.9261 -4.9261 -4.7556 -4.7556 -4.6987 -4.6987 -4.6287 -4.6287 -4.6027 -4.6027 -4.5513 -4.5513 -4.5138 -4.5138 -2.9614 -2.9614 -2.9289 -2.9289 -2.8261 -2.8261 -2.8098 -2.8098 -2.7576 -2.7576 -2.7413 -2.7413 -2.3108 -2.3108 -2.2638 -2.2638 -2.1809 -2.1809 -2.1610 -2.1610 -2.0143 -2.0143 -1.9609 -1.9609 -1.9148 -1.9148 -1.8563 -1.8563 -1.8431 -1.8431 -1.7971 -1.7971 -1.6512 -1.6512 -1.6224 -1.6224 -1.4827 -1.4827 -1.4366 -1.4366 -1.3768 -1.3768 -1.3588 -1.3588 -1.3177 -1.3177 -1.2981 -1.2981 -1.2386 -1.2386 -1.2220 -1.2220 -1.1930 -1.1930 -1.1625 -1.1625 -1.1127 -1.1127 -1.0955 -1.0955 -1.0449 -1.0449 -0.9799 -0.9799 -0.9044 -0.9044 -0.8755 -0.8755 -0.8302 -0.8302 -0.7611 -0.7611 -0.7051 -0.7051 -0.6796 -0.6796 -0.5253 -0.5253 -0.5034 -0.5034 -0.4874 -0.4874 -0.4701 -0.4701 -0.4423 -0.4423 -0.4232 -0.4232 3.1102 3.1102 3.1704 3.1704 5.5083 5.5083 5.5523 5.5523 5.7592 5.7592 5.8539 5.8539 5.9017 5.9017 5.9884 5.9884 6.7545 6.7545 6.7554 6.7554 9.3388 9.3388 9.6402 9.6402 9.7493 9.7493 9.8223 9.8223 9.9354 9.9354 10.2261 10.2262 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9699 ev ! total energy = -943.61221510 Ry Harris-Foulkes estimate = -943.61221511 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -555.12990369 Ry hartree contribution = 353.02714788 Ry xc contribution = -248.10014964 Ry ewald contribution = -493.40930965 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AsCl2F3.save init_run : 9.48s CPU 5.92s WALL ( 1 calls) electrons : 249.04s CPU 182.48s WALL ( 1 calls) Called by init_run: wfcinit : 7.09s CPU 4.40s WALL ( 1 calls) potinit : 0.30s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 196.82s CPU 154.19s WALL ( 10 calls) sum_band : 43.86s CPU 23.35s WALL ( 10 calls) v_of_rho : 0.41s CPU 0.21s WALL ( 11 calls) v_h : 0.08s CPU 0.03s WALL ( 11 calls) v_xc : 0.33s CPU 0.17s WALL ( 11 calls) newd : 7.67s CPU 4.61s WALL ( 11 calls) mix_rho : 0.36s CPU 0.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.02s CPU 0.53s WALL ( 189 calls) cegterg : 186.12s CPU 148.58s WALL ( 90 calls) Called by sum_band: sum_band:bec : 3.75s CPU 1.92s WALL ( 90 calls) addusdens : 4.10s CPU 2.76s WALL ( 10 calls) Called by *egterg: h_psi : 115.41s CPU 76.64s WALL ( 479 calls) s_psi : 11.01s CPU 10.97s WALL ( 479 calls) g_psi : 0.23s CPU 0.25s WALL ( 380 calls) cdiaghg : 38.23s CPU 38.76s WALL ( 470 calls) cegterg:over : 9.15s CPU 9.15s WALL ( 380 calls) cegterg:upda : 7.88s CPU 7.92s WALL ( 380 calls) cegterg:last : 2.74s CPU 2.76s WALL ( 90 calls) cdiaghg:chol : 2.60s CPU 2.61s WALL ( 470 calls) cdiaghg:inve : 1.90s CPU 1.91s WALL ( 470 calls) cdiaghg:para : 3.70s CPU 3.75s WALL ( 940 calls) Called by h_psi: h_psi:vloc : 92.79s CPU 55.51s WALL ( 479 calls) h_psi:vnl : 21.66s CPU 20.38s WALL ( 479 calls) add_vuspsi : 9.86s CPU 9.69s WALL ( 479 calls) General routines calbec : 21.90s CPU 15.86s WALL ( 569 calls) fft : 1.09s CPU 0.56s WALL ( 325 calls) ffts : 0.17s CPU 0.09s WALL ( 84 calls) fftw : 108.90s CPU 62.68s WALL ( 228696 calls) interpolate : 0.35s CPU 0.18s WALL ( 84 calls) Parallel routines fft_scatter : 37.52s CPU 25.06s WALL ( 229105 calls) PWSCF : 4m24.90s CPU 3m21.50s WALL This run was terminated on: 20:27:47 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=