Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:15 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 64 20 5 5580 940 145 Max 65 21 6 5593 977 158 Sum 2339 729 211 201199 34611 5525 bravais-lattice index = 14 lattice parameter (alat) = 6.3873 a.u. unit-cell volume = 725.4376 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 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)= 6.387274 celldm(2)= 1.116864 celldm(3)= 2.492604 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 1.116864 0.000000 ) a(3) = ( 0.000000 0.000000 2.492604 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.895364 -0.000000 ) b(3) = ( 0.000000 0.000000 0.401187 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) Br 7.00 79.90400 Br( 1.00) V 13.00 50.94150 V( 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 ) ( -0.5584320 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5584320 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5584320 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5584320 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1337290), wk = 0.0136054 k( 3) = ( 0.0000000 0.1279092 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1279092 0.1337290), wk = 0.0272109 k( 5) = ( 0.0000000 0.2558184 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2558184 0.1337290), wk = 0.0272109 k( 7) = ( 0.0000000 0.3837275 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.3837275 0.1337290), wk = 0.0272109 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.1337290), wk = 0.0272109 k( 11) = ( 0.1428571 0.1279092 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1279092 0.1337290), wk = 0.0544218 k( 13) = ( 0.1428571 0.2558184 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2558184 0.1337290), wk = 0.0544218 k( 15) = ( 0.1428571 0.3837275 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.3837275 0.1337290), wk = 0.0544218 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.1337290), wk = 0.0272109 k( 19) = ( 0.2857143 0.1279092 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1279092 0.1337290), wk = 0.0544218 k( 21) = ( 0.2857143 0.2558184 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2558184 0.1337290), wk = 0.0544218 k( 23) = ( 0.2857143 0.3837275 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.3837275 0.1337290), wk = 0.0544218 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.1337290), wk = 0.0272109 k( 27) = ( 0.4285714 0.1279092 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1279092 0.1337290), wk = 0.0544218 k( 29) = ( 0.4285714 0.2558184 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2558184 0.1337290), wk = 0.0544218 k( 31) = ( 0.4285714 0.3837275 -0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.3837275 0.1337290), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 13) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0544218 k( 15) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0272109 k( 19) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0544218 k( 21) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 23) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0544218 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0272109 k( 27) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0544218 k( 29) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0544218 k( 31) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 201199 G-vectors FFT dimensions: ( 54, 60, 135) Smooth grid: 34611 G-vectors FFT dimensions: ( 30, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 234, 62) NL pseudopotentials 0.22 Mb ( 117, 124) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5589) G-vector shells 0.02 Mb ( 2827) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 234, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 51.99813, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 41.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.1 secs total energy = -415.04975557 Ry Harris-Foulkes estimate = -416.09503000 Ry estimated scf accuracy < 1.30689187 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 5.1 total cpu time spent up to now is 13.4 secs total energy = -413.24478528 Ry Harris-Foulkes estimate = -417.61378950 Ry estimated scf accuracy < 17.26680780 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 4.9 total cpu time spent up to now is 19.3 secs total energy = -415.84229712 Ry Harris-Foulkes estimate = -415.97959355 Ry estimated scf accuracy < 0.56640714 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.6 total cpu time spent up to now is 22.8 secs total energy = -415.86759849 Ry Harris-Foulkes estimate = -415.89902111 Ry estimated scf accuracy < 0.17707195 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 2.5 total cpu time spent up to now is 26.3 secs total energy = -415.85943934 Ry Harris-Foulkes estimate = -415.88051741 Ry estimated scf accuracy < 0.08187143 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 4.0 total cpu time spent up to now is 30.3 secs total energy = -415.86944026 Ry Harris-Foulkes estimate = -415.87060741 Ry estimated scf accuracy < 0.00345230 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-06, avg # of iterations = 4.8 total cpu time spent up to now is 36.0 secs total energy = -415.87122631 Ry Harris-Foulkes estimate = -415.87132145 Ry estimated scf accuracy < 0.00038273 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-07, avg # of iterations = 2.1 total cpu time spent up to now is 39.3 secs total energy = -415.87124067 Ry Harris-Foulkes estimate = -415.87125702 Ry estimated scf accuracy < 0.00006551 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 4.5 total cpu time spent up to now is 44.1 secs total energy = -415.87126872 Ry Harris-Foulkes estimate = -415.87127265 Ry estimated scf accuracy < 0.00001299 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.2 total cpu time spent up to now is 47.4 secs total energy = -415.87126919 Ry Harris-Foulkes estimate = -415.87126968 Ry estimated scf accuracy < 0.00000263 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-09, avg # of iterations = 4.3 total cpu time spent up to now is 52.2 secs total energy = -415.87127048 Ry Harris-Foulkes estimate = -415.87127059 Ry estimated scf accuracy < 0.00000045 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-10, avg # of iterations = 3.1 total cpu time spent up to now is 55.7 secs total energy = -415.87127045 Ry Harris-Foulkes estimate = -415.87127052 Ry estimated scf accuracy < 0.00000024 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 59.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4309 PWs) bands (ev): -57.3092 -57.3092 -57.2832 -57.2832 -31.7420 -31.7420 -31.6621 -31.6621 -30.9639 -30.9639 -30.8814 -30.8814 -30.8542 -30.8542 -30.7589 -30.7589 -12.6757 -12.6757 -11.5312 -11.5312 -8.1016 -8.1016 -7.9034 -7.9034 0.7052 0.7052 1.0211 1.0211 1.2719 1.2719 1.7528 1.7528 3.2130 3.2130 3.3026 3.3026 3.9024 3.9024 4.7245 4.7245 4.8689 4.8689 5.2252 5.2252 5.2635 5.2635 5.6742 5.6742 7.2009 7.2009 7.8809 7.8809 7.9690 7.9690 8.2482 8.2482 9.0027 9.0027 9.3205 9.3205 9.7149 9.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1337 ( 4316 PWs) bands (ev): -57.3092 -57.3092 -57.2832 -57.2832 -31.7420 -31.7420 -31.6621 -31.6621 -30.9639 -30.9639 -30.8814 -30.8814 -30.8542 -30.8542 -30.7589 -30.7589 -12.6755 -12.6755 -11.5312 -11.5312 -8.1379 -8.1379 -7.8645 -7.8645 0.7052 0.7052 0.8901 0.8901 1.2723 1.2723 1.8585 1.8585 3.2920 3.2920 3.5204 3.5204 3.9006 3.9006 4.3857 4.3857 4.8984 4.8984 5.1851 5.1851 5.3630 5.3630 5.5655 5.5655 7.2010 7.2010 7.8743 7.8743 7.9861 7.9861 8.2481 8.2481 8.9347 8.9347 9.3858 9.3858 9.6505 9.6505 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1279-0.0000 ( 4310 PWs) bands (ev): -57.3077 -57.3077 -57.2843 -57.2843 -31.7411 -31.7411 -31.6691 -31.6691 -30.9650 -30.9650 -30.8979 -30.8979 -30.8404 -30.8404 -30.7621 -30.7621 -12.5718 -12.5718 -11.5252 -11.5252 -8.0587 -8.0587 -7.8786 -7.8786 0.4880 0.4880 1.2958 1.2958 1.3105 1.3105 1.7337 1.7337 3.0823 3.0823 3.1565 3.1565 3.7518 3.7518 4.5492 4.5492 4.6489 4.6489 4.9585 4.9585 5.2154 5.2154 5.5980 5.5980 7.4859 7.4859 7.8521 7.8521 8.0434 8.0434 8.2840 8.2840 8.6349 8.6349 8.8801 8.8801 9.9531 9.9531 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 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1279 0.1337 ( 4330 PWs) bands (ev): -57.3077 -57.3077 -57.2843 -57.2843 -31.7411 -31.7411 -31.6692 -31.6692 -30.9650 -30.9650 -30.8979 -30.8979 -30.8404 -30.8404 -30.7621 -30.7621 -12.5715 -12.5715 -11.5252 -11.5252 -8.0925 -8.0925 -7.8428 -7.8428 0.4649 0.4649 1.2083 1.2083 1.3100 1.3100 1.8329 1.8329 3.0768 3.0768 3.3697 3.3697 3.7185 3.7185 4.2191 4.2191 4.7318 4.7318 5.0048 5.0048 5.3157 5.3157 5.5093 5.5093 7.4808 7.4808 7.8475 7.8475 8.0564 8.0564 8.2866 8.2866 8.5553 8.5553 8.9450 8.9450 9.8606 9.8606 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 0.9733 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2558-0.0000 ( 4322 PWs) bands (ev): -57.3037 -57.3037 -57.2874 -57.2874 -31.7369 -31.7369 -31.6872 -31.6872 -30.9657 -30.9657 -30.9235 -30.9235 -30.8207 -30.8207 -30.7712 -30.7712 -12.2990 -12.2990 -11.5499 -11.5499 -7.9540 -7.9540 -7.8267 -7.8267 0.4296 0.4296 1.4370 1.4370 1.5466 1.5466 1.6747 1.6747 2.5818 2.5818 2.6040 2.6040 3.6564 3.6564 4.0275 4.0275 4.1376 4.1376 4.6705 4.6705 5.2816 5.2816 5.5198 5.5198 7.7913 7.7913 7.9540 7.9540 7.9904 7.9904 8.3429 8.3429 8.3785 8.3785 8.6522 8.6522 10.0251 10.0251 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2558 0.1337 ( 4332 PWs) bands (ev): -57.3037 -57.3037 -57.2874 -57.2874 -31.7369 -31.7369 -31.6873 -31.6873 -30.9657 -30.9657 -30.9236 -30.9236 -30.8207 -30.8207 -30.7712 -30.7712 -12.2988 -12.2988 -11.5500 -11.5500 -7.9791 -7.9791 -7.8009 -7.8009 0.4206 0.4206 1.4373 1.4373 1.5195 1.5195 1.7681 1.7681 2.5871 2.5871 2.6574 2.6574 3.3850 3.3850 3.6581 3.6581 4.5434 4.5434 4.8603 4.8603 5.3477 5.3477 5.4719 5.4719 7.7876 7.7876 7.9689 7.9689 7.9812 7.9812 8.2603 8.2603 8.3718 8.3718 8.6860 8.6860 9.8809 9.8809 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3837-0.0000 ( 4326 PWs) bands (ev): -57.2981 -57.2981 -57.2923 -57.2923 -31.7266 -31.7266 -31.7089 -31.7089 -30.9606 -30.9606 -30.9461 -30.9461 -30.8018 -30.8018 -30.7849 -30.7849 -11.9621 -11.9621 -11.6873 -11.6873 -7.8481 -7.8481 -7.8019 -7.8019 0.7939 0.7939 1.5900 1.5900 1.6009 1.6009 1.6181 1.6181 1.6896 1.6896 2.0822 2.0822 3.6408 3.6408 3.7363 3.7363 4.0190 4.0190 4.3666 4.3666 5.3786 5.3786 5.4595 5.4595 7.7214 7.7214 7.7374 7.7374 8.3203 8.3203 8.4063 8.4063 8.4825 8.4825 8.6787 8.6787 10.1179 10.1179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3837 0.1337 ( 4348 PWs) bands (ev): -57.2981 -57.2981 -57.2923 -57.2923 -31.7266 -31.7266 -31.7089 -31.7089 -30.9606 -30.9606 -30.9461 -30.9461 -30.8018 -30.8018 -30.7849 -30.7849 -11.9620 -11.9620 -11.6873 -11.6873 -7.8579 -7.8579 -7.7926 -7.7926 0.8010 0.8010 1.6061 1.6061 1.6604 1.6604 1.6863 1.6863 1.7256 1.7256 2.0818 2.0818 3.1322 3.1322 3.2357 3.2357 4.6092 4.6092 4.7562 4.7562 5.4089 5.4089 5.4527 5.4527 7.7126 7.7126 7.7371 7.7371 8.3117 8.3117 8.3767 8.3767 8.4223 8.4223 8.6419 8.6419 9.9912 9.9912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 4305 PWs) bands (ev): -57.3072 -57.3072 -57.2838 -57.2838 -31.7420 -31.7420 -31.6703 -31.6703 -30.9667 -30.9667 -30.8979 -30.8979 -30.8429 -30.8429 -30.7621 -30.7621 -12.5981 -12.5981 -11.5674 -11.5674 -8.0176 -8.0176 -7.8274 -7.8274 0.8026 0.8026 0.9606 0.9606 1.5623 1.5623 1.7151 1.7151 2.9898 2.9898 3.6102 3.6102 3.6905 3.6905 4.3455 4.3455 4.5540 4.5540 4.8729 4.8729 5.0640 5.0640 5.3699 5.3699 7.3694 7.3694 8.1125 8.1125 8.1926 8.1926 8.2439 8.2439 8.9569 8.9569 9.2621 9.2621 9.4966 9.4966 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 0.3705 0.3705 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1337 ( 4315 PWs) bands (ev): -57.3072 -57.3072 -57.2838 -57.2838 -31.7420 -31.7420 -31.6703 -31.6703 -30.9667 -30.9667 -30.8979 -30.8979 -30.8429 -30.8429 -30.7621 -30.7621 -12.5979 -12.5979 -11.5674 -11.5674 -8.0457 -8.0457 -7.7975 -7.7975 0.8026 0.8026 0.9164 0.9164 1.4625 1.4625 1.8303 1.8303 3.1501 3.1501 3.6050 3.6050 3.6957 3.6957 4.2374 4.2374 4.5354 4.5354 4.8244 4.8244 5.0757 5.0757 5.3736 5.3736 7.3590 7.3590 8.1280 8.1280 8.1915 8.1915 8.2519 8.2519 8.9074 8.9074 9.3082 9.3082 9.5442 9.5442 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 0.1587 0.1587 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1279-0.0000 ( 4332 PWs) bands (ev): -57.3059 -57.3059 -57.2847 -57.2847 -31.7415 -31.7415 -31.6768 -31.6768 -30.9682 -30.9682 -30.9083 -30.9083 -30.8351 -30.8351 -30.7652 -30.7652 -12.4976 -12.4976 -11.5548 -11.5548 -7.9757 -7.9757 -7.8029 -7.8029 0.5880 0.5880 1.0548 1.0548 1.7268 1.7268 1.7561 1.7561 2.6255 2.6255 3.5566 3.5566 3.6790 3.6790 4.3622 4.3622 4.5000 4.5000 4.7380 4.7380 4.8638 4.8638 5.1122 5.1122 7.5632 7.5632 8.0940 8.0940 8.2247 8.2247 8.3007 8.3007 8.5753 8.5753 8.8411 8.8411 9.5989 9.5989 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 0.6973 0.6973 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1279 0.1337 ( 4322 PWs) bands (ev): -57.3059 -57.3059 -57.2847 -57.2847 -31.7415 -31.7415 -31.6768 -31.6768 -30.9682 -30.9682 -30.9083 -30.9083 -30.8351 -30.8351 -30.7652 -30.7652 -12.4974 -12.4974 -11.5548 -11.5548 -8.0019 -8.0019 -7.7754 -7.7754 0.5737 0.5737 1.0404 1.0404 1.6446 1.6446 1.8473 1.8473 2.6722 2.6722 3.6283 3.6283 3.6890 3.6890 4.1992 4.1992 4.5202 4.5202 4.7345 4.7345 4.8838 4.8838 5.1096 5.1096 7.5745 7.5745 8.1049 8.1049 8.2319 8.2319 8.3008 8.3008 8.5248 8.5248 8.8884 8.8884 9.6488 9.6488 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 0.5078 0.5078 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2558-0.0000 ( 4330 PWs) bands (ev): -57.3022 -57.3022 -57.2875 -57.2875 -31.7384 -31.7384 -31.6935 -31.6935 -30.9704 -30.9704 -30.9287 -30.9287 -30.8199 -30.8199 -30.7737 -30.7737 -12.2359 -12.2359 -11.5602 -11.5602 -7.8737 -7.8737 -7.7514 -7.7514 0.4464 0.4464 1.2225 1.2225 1.7579 1.7579 1.9083 1.9083 1.9719 1.9719 3.1051 3.1051 3.6697 3.6697 4.0878 4.0878 4.2347 4.2347 4.5604 4.5604 4.6666 4.6666 4.9038 4.9038 7.9369 7.9369 8.0529 8.0529 8.1134 8.1134 8.3132 8.3132 8.3436 8.3436 8.6276 8.6276 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 0.9792 0.9792 0.3550 0.3550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2558 0.1337 ( 4328 PWs) bands (ev): -57.3022 -57.3022 -57.2875 -57.2875 -31.7384 -31.7384 -31.6934 -31.6934 -30.9704 -30.9704 -30.9287 -30.9287 -30.8199 -30.8199 -30.7737 -30.7737 -12.2357 -12.2357 -11.5602 -11.5602 -7.8931 -7.8931 -7.7315 -7.7315 0.4391 0.4391 1.2285 1.2285 1.8114 1.8114 1.9057 1.9057 1.9733 1.9733 3.0985 3.0985 3.5347 3.5347 3.8403 3.8403 4.4514 4.4514 4.6336 4.6336 4.7364 4.7364 4.9065 4.9065 7.9784 7.9784 8.0260 8.0260 8.0945 8.0945 8.2791 8.2791 8.3848 8.3848 8.6658 8.6658 9.7247 9.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9971 0.9971 0.6891 0.6891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3837-0.0000 ( 4343 PWs) bands (ev): -57.2971 -57.2971 -57.2919 -57.2919 -31.7301 -31.7301 -31.7129 -31.7129 -30.9690 -30.9690 -30.9460 -30.9460 -30.8047 -30.8047 -30.7853 -30.7853 -11.9185 -11.9185 -11.6703 -11.6703 -7.7709 -7.7709 -7.7264 -7.7264 0.6498 0.6498 1.1889 1.1889 1.5113 1.5113 1.7586 1.7586 2.0391 2.0391 2.3328 2.3328 3.7174 3.7174 3.8026 3.8026 4.1282 4.1282 4.4045 4.4045 4.6840 4.6840 4.8013 4.8013 7.9131 7.9131 7.9325 7.9325 8.2068 8.2068 8.3188 8.3188 8.5021 8.5021 8.6786 8.6786 9.7885 9.7885 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3837 0.1337 ( 4337 PWs) bands (ev): -57.2971 -57.2971 -57.2919 -57.2919 -31.7301 -31.7301 -31.7129 -31.7129 -30.9690 -30.9690 -30.9460 -30.9460 -30.8047 -30.8047 -30.7853 -30.7853 -11.9185 -11.9185 -11.6703 -11.6703 -7.7784 -7.7784 -7.7192 -7.7192 0.6470 0.6470 1.1840 1.1840 1.5528 1.5528 1.8597 1.8597 2.0541 2.0541 2.3167 2.3167 3.3405 3.3405 3.4561 3.4561 4.4837 4.4837 4.5806 4.5806 4.7603 4.7603 4.8573 4.8573 7.8682 7.8682 7.8910 7.8910 8.2657 8.2657 8.3835 8.3835 8.4888 8.4888 8.6862 8.6862 9.8189 9.8189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 4304 PWs) bands (ev): -57.3020 -57.3020 -57.2858 -57.2858 -31.7404 -31.7404 -31.6911 -31.6911 -30.9712 -30.9712 -30.9268 -30.9268 -30.8246 -30.8246 -30.7713 -30.7713 -12.3935 -12.3935 -11.6817 -11.6817 -7.8053 -7.8053 -7.6524 -7.6524 0.9859 0.9859 1.0940 1.0940 1.6041 1.6041 2.1130 2.1130 2.9449 2.9449 2.9776 2.9776 3.2305 3.2305 3.2580 3.2580 4.0604 4.0604 4.4308 4.4308 5.2860 5.2860 5.5141 5.5141 7.7045 7.7045 8.1986 8.1986 8.2676 8.2676 8.3099 8.3099 8.8411 8.8411 9.0836 9.0836 9.3207 9.3207 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1337 ( 4311 PWs) bands (ev): -57.3020 -57.3020 -57.2858 -57.2858 -31.7404 -31.7404 -31.6911 -31.6911 -30.9712 -30.9712 -30.9268 -30.9268 -30.8246 -30.8246 -30.7713 -30.7713 -12.3934 -12.3934 -11.6817 -11.6817 -7.8164 -7.8164 -7.6411 -7.6411 0.9775 0.9775 1.0941 1.0941 1.6740 1.6740 2.0706 2.0706 2.9329 2.9329 2.9500 2.9500 3.1051 3.1051 3.3052 3.3052 4.1556 4.1556 4.4641 4.4641 5.2944 5.2944 5.5127 5.5127 7.6789 7.6789 8.1853 8.1853 8.2457 8.2457 8.3107 8.3107 8.8294 8.8294 9.0915 9.0915 9.2324 9.2324 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1279-0.0000 ( 4321 PWs) bands (ev): -57.3010 -57.3010 -57.2864 -57.2864 -31.7409 -31.7409 -31.6962 -31.6962 -30.9739 -30.9739 -30.9316 -30.9316 -30.8220 -30.8220 -30.7738 -30.7738 -12.3034 -12.3034 -11.6516 -11.6516 -7.7665 -7.7665 -7.6273 -7.6273 0.7739 0.7739 1.0854 1.0854 1.6392 1.6392 2.2008 2.2008 2.3475 2.3475 3.1038 3.1038 3.2815 3.2815 3.5859 3.5859 4.0418 4.0418 4.4509 4.4509 5.0012 5.0012 5.2364 5.2364 7.7942 7.7942 8.1675 8.1675 8.2559 8.2559 8.3887 8.3887 8.4420 8.4420 8.7090 8.7090 9.3596 9.3596 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 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1279 0.1337 ( 4322 PWs) bands (ev): -57.3010 -57.3010 -57.2864 -57.2864 -31.7409 -31.7409 -31.6962 -31.6962 -30.9739 -30.9739 -30.9316 -30.9316 -30.8220 -30.8220 -30.7738 -30.7738 -12.3033 -12.3033 -11.6516 -11.6516 -7.7767 -7.7767 -7.6169 -7.6169 0.7743 0.7743 1.0798 1.0798 1.7039 1.7039 2.1942 2.1942 2.2917 2.2917 3.0495 3.0495 3.2327 3.2327 3.6165 3.6165 4.1585 4.1585 4.4314 4.4314 5.0009 5.0009 5.2207 5.2207 7.7979 7.7979 8.1809 8.1809 8.2578 8.2578 8.3340 8.3340 8.4629 8.4629 8.7118 8.7118 9.3276 9.3276 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 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2558-0.0000 ( 4344 PWs) bands (ev): -57.2984 -57.2984 -57.2882 -57.2882 -31.7408 -31.7408 -31.7092 -31.7092 -30.9784 -30.9784 -30.9434 -30.9434 -30.8151 -30.8151 -30.7805 -30.7805 -12.0744 -12.0744 -11.6061 -11.6061 -7.6726 -7.6726 -7.5738 -7.5738 0.3944 0.3944 1.2422 1.2422 1.3389 1.3389 1.9172 1.9172 2.5564 2.5564 3.2042 3.2042 3.3459 3.3459 3.3942 3.3942 3.9506 3.9506 4.3471 4.3471 4.5646 4.5646 4.7745 4.7745 7.9566 7.9566 8.0258 8.0258 8.0620 8.0620 8.3583 8.3583 8.4110 8.4110 8.5797 8.5797 9.4610 9.4611 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 0.9971 0.9971 0.9601 0.9601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2558 0.1337 ( 4344 PWs) bands (ev): -57.2983 -57.2983 -57.2882 -57.2882 -31.7408 -31.7408 -31.7092 -31.7092 -30.9784 -30.9784 -30.9434 -30.9434 -30.8152 -30.8152 -30.7805 -30.7805 -12.0744 -12.0744 -11.6061 -11.6061 -7.6800 -7.6800 -7.5665 -7.5665 0.3937 0.3937 1.2412 1.2412 1.3451 1.3451 1.9717 1.9717 2.5068 2.5068 3.1776 3.1776 3.3146 3.3146 3.3862 3.3862 4.0387 4.0387 4.2955 4.2955 4.5784 4.5784 4.7436 4.7436 7.9727 7.9727 8.0453 8.0453 8.0921 8.0921 8.3919 8.3919 8.4334 8.4334 8.5547 8.5547 9.4333 9.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9880 0.9880 0.7254 0.7254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3837-0.0000 ( 4337 PWs) bands (ev): -57.2947 -57.2947 -57.2911 -57.2911 -31.7372 -31.7372 -31.7235 -31.7235 -30.9798 -30.9798 -30.9547 -30.9547 -30.8067 -30.8067 -30.7887 -30.7887 -11.8143 -11.8143 -11.6418 -11.6418 -7.5801 -7.5801 -7.5441 -7.5441 0.3098 0.3098 0.6138 0.6138 1.8001 1.8001 2.1326 2.1326 2.4811 2.4811 2.6007 2.6007 3.3052 3.3052 3.4137 3.4137 3.9815 3.9815 4.1336 4.1336 4.3836 4.3836 4.4668 4.4668 7.9056 7.9056 7.9510 7.9510 8.1049 8.1049 8.2491 8.2491 8.6219 8.6219 8.7026 8.7026 9.5856 9.5856 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 0.5079 0.5079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3837 0.1337 ( 4341 PWs) bands (ev): -57.2947 -57.2947 -57.2911 -57.2911 -31.7372 -31.7372 -31.7235 -31.7235 -30.9798 -30.9798 -30.9547 -30.9547 -30.8067 -30.8067 -30.7887 -30.7887 -11.8143 -11.8143 -11.6418 -11.6418 -7.5830 -7.5830 -7.5415 -7.5415 0.3077 0.3077 0.6098 0.6098 1.8229 1.8229 2.1981 2.1981 2.4773 2.4773 2.5896 2.5896 3.2678 3.2678 3.4182 3.4182 3.8655 3.8655 4.0369 4.0369 4.4527 4.4527 4.5181 4.5181 7.8817 7.8817 7.9430 7.9430 8.2316 8.2316 8.3559 8.3559 8.6183 8.6183 8.6971 8.6971 9.5540 9.5540 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 4320 PWs) bands (ev): -57.2955 -57.2955 -57.2897 -57.2897 -31.7325 -31.7325 -31.7151 -31.7151 -30.9689 -30.9689 -30.9534 -30.9534 -30.8044 -30.8044 -30.7857 -30.7857 -12.1295 -12.1295 -11.8759 -11.8759 -7.5886 -7.5886 -7.5264 -7.5264 1.1479 1.1479 1.4062 1.4062 1.5713 1.5713 2.0840 2.0840 2.2074 2.2074 2.2586 2.2586 3.2571 3.2571 3.3405 3.3405 3.8800 3.8800 4.0033 4.0033 5.5341 5.5341 5.6235 5.6235 8.0036 8.0036 8.1555 8.1555 8.2557 8.2557 8.2583 8.2583 8.7519 8.7519 8.8481 8.8481 9.4690 9.4690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0244 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1337 ( 4327 PWs) bands (ev): -57.2955 -57.2955 -57.2897 -57.2897 -31.7326 -31.7326 -31.7151 -31.7151 -30.9689 -30.9689 -30.9534 -30.9534 -30.8044 -30.8044 -30.7857 -30.7857 -12.1294 -12.1294 -11.8760 -11.8760 -7.5895 -7.5895 -7.5255 -7.5255 1.1350 1.1350 1.4032 1.4032 1.5713 1.5713 2.1713 2.1713 2.2079 2.2079 2.2535 2.2535 3.0353 3.0353 3.4587 3.4587 3.9167 3.9167 4.0085 4.0085 5.5403 5.5403 5.6193 5.6193 7.9835 7.9835 8.1511 8.1511 8.2043 8.2043 8.2455 8.2455 8.7599 8.7599 8.8421 8.8421 9.3800 9.3800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0335 0.0335 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1279-0.0000 ( 4332 PWs) bands (ev): -57.2951 -57.2951 -57.2898 -57.2898 -31.7348 -31.7348 -31.7183 -31.7183 -30.9739 -30.9739 -30.9538 -30.9538 -30.8056 -30.8056 -30.7865 -30.7865 -12.0560 -12.0560 -11.8237 -11.8237 -7.5546 -7.5546 -7.4979 -7.4979 0.9482 0.9482 1.3057 1.3057 1.4223 1.4223 1.7894 1.7894 2.2849 2.2849 2.4214 2.4214 3.4126 3.4126 3.5507 3.5507 3.9300 3.9300 4.0200 4.0200 5.2529 5.2529 5.3458 5.3458 8.0336 8.0336 8.1310 8.1310 8.2151 8.2151 8.2894 8.2894 8.4226 8.4226 8.5248 8.5248 9.4976 9.4976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.1311 0.1311 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1279 0.1337 ( 4341 PWs) bands (ev): -57.2951 -57.2951 -57.2898 -57.2898 -31.7348 -31.7348 -31.7183 -31.7183 -30.9739 -30.9739 -30.9538 -30.9538 -30.8056 -30.8056 -30.7865 -30.7865 -12.0560 -12.0560 -11.8237 -11.8237 -7.5554 -7.5554 -7.4972 -7.4972 0.9435 0.9435 1.2890 1.2890 1.4301 1.4301 1.8173 1.8173 2.3426 2.3426 2.4141 2.4141 3.1828 3.1828 3.6768 3.6768 3.9438 3.9438 4.0422 4.0422 5.2657 5.2657 5.3417 5.3417 8.0233 8.0233 8.1518 8.1518 8.2045 8.2045 8.2446 8.2446 8.4262 8.4262 8.5008 8.5008 9.4488 9.4488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0318 0.0318 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2558-0.0000 ( 4348 PWs) bands (ev): -57.2938 -57.2938 -57.2902 -57.2902 -31.7391 -31.7391 -31.7265 -31.7265 -30.9807 -30.9807 -30.9597 -30.9597 -30.8060 -30.8060 -30.7897 -30.7897 -11.8791 -11.8791 -11.7119 -11.7119 -7.4746 -7.4746 -7.4342 -7.4342 0.4010 0.4010 0.6869 0.6869 1.6713 1.6713 1.9255 1.9255 2.4899 2.4899 2.5450 2.5450 3.3837 3.3837 3.5853 3.5853 3.8650 3.8650 4.0398 4.0398 4.7101 4.7101 4.8205 4.8205 7.9393 7.9393 7.9748 7.9748 8.0792 8.0792 8.2002 8.2002 8.5079 8.5079 8.5650 8.5650 9.5591 9.5591 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 0.9999 0.9999 0.8722 0.8722 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2558 0.1337 ( 4342 PWs) bands (ev): -57.2938 -57.2938 -57.2902 -57.2902 -31.7391 -31.7391 -31.7265 -31.7265 -30.9807 -30.9807 -30.9597 -30.9597 -30.8060 -30.8060 -30.7897 -30.7897 -11.8791 -11.8791 -11.7119 -11.7119 -7.4751 -7.4751 -7.4339 -7.4339 0.4040 0.4040 0.6832 0.6832 1.6753 1.6753 1.9394 1.9394 2.5202 2.5202 2.5567 2.5567 3.2397 3.2397 3.5664 3.5664 3.9240 3.9240 4.0524 4.0524 4.7564 4.7564 4.8081 4.8081 7.9515 7.9515 7.9867 7.9867 8.1057 8.1057 8.2027 8.2027 8.4688 8.4688 8.5191 8.5191 9.5213 9.5213 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 0.9998 0.9998 0.4927 0.4927 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3837-0.0000 ( 4326 PWs) bands (ev): -57.2923 -57.2923 -57.2910 -57.2910 -31.7409 -31.7409 -31.7350 -31.7350 -30.9817 -30.9817 -30.9690 -30.9690 -30.8033 -30.8033 -30.7948 -30.7948 -11.7074 -11.7074 -11.6457 -11.6457 -7.4023 -7.4023 -7.3875 -7.3875 0.0924 0.0924 0.1945 0.1945 2.1630 2.1630 2.3430 2.3430 2.5977 2.5977 2.6136 2.6136 2.9874 2.9874 3.0419 3.0419 3.8922 3.8922 3.9845 3.9845 4.3854 4.3854 4.4410 4.4410 7.8943 7.8943 7.9337 7.9337 8.0858 8.0858 8.1585 8.1585 8.7231 8.7231 8.7430 8.7430 9.6415 9.6415 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 0.8076 0.8076 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3837 0.1337 ( 4348 PWs) bands (ev): -57.2923 -57.2923 -57.2910 -57.2910 -31.7409 -31.7409 -31.7350 -31.7350 -30.9817 -30.9817 -30.9690 -30.9690 -30.8033 -30.8033 -30.7948 -30.7948 -11.7074 -11.7074 -11.6457 -11.6457 -7.4025 -7.4025 -7.3875 -7.3875 0.0957 0.0957 0.1960 0.1960 2.1753 2.1753 2.3434 2.3434 2.6140 2.6140 2.6590 2.6590 2.9195 2.9195 2.9814 2.9814 3.9009 3.9009 3.9795 3.9795 4.4197 4.4197 4.4481 4.4481 7.9026 7.9026 7.9313 7.9313 8.1370 8.1370 8.1861 8.1861 8.6759 8.6759 8.6990 8.6990 9.6236 9.6236 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 0.0887 0.0887 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1053 ev ! total energy = -415.87127049 Ry Harris-Foulkes estimate = -415.87127050 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -420.13239783 Ry hartree contribution = 228.38833242 Ry xc contribution = -72.91104617 Ry ewald contribution = -151.21554477 Ry smearing contrib. (-TS) = -0.00061413 Ry convergence has been achieved in 13 iterations Writing output data file VBrO.save init_run : 1.60s CPU 1.88s WALL ( 1 calls) electrons : 51.64s CPU 56.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.15s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 42.87s CPU 45.66s WALL ( 13 calls) sum_band : 7.18s CPU 7.89s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.12s WALL ( 14 calls) newd : 1.34s CPU 2.07s WALL ( 14 calls) mix_rho : 0.06s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 864 calls) cegterg : 41.44s CPU 42.17s WALL ( 416 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.06s WALL ( 416 calls) addusdens : 1.01s CPU 1.60s WALL ( 13 calls) Called by *egterg: h_psi : 22.87s CPU 23.40s WALL ( 1888 calls) s_psi : 1.27s CPU 1.32s WALL ( 1888 calls) g_psi : 0.08s CPU 0.06s WALL ( 1440 calls) cdiaghg : 13.49s CPU 13.46s WALL ( 1856 calls) cegterg:over : 1.56s CPU 1.60s WALL ( 1440 calls) cegterg:upda : 1.31s CPU 1.41s WALL ( 1440 calls) cegterg:last : 0.35s CPU 0.45s WALL ( 416 calls) cdiaghg:chol : 0.80s CPU 0.79s WALL ( 1856 calls) cdiaghg:inve : 0.49s CPU 0.51s WALL ( 1856 calls) cdiaghg:para : 0.82s CPU 0.84s WALL ( 3712 calls) Called by h_psi: h_psi:vloc : 19.24s CPU 19.87s WALL ( 1888 calls) h_psi:vnl : 3.53s CPU 3.45s WALL ( 1888 calls) add_vuspsi : 1.52s CPU 1.60s WALL ( 1888 calls) General routines calbec : 2.58s CPU 2.43s WALL ( 2304 calls) fft : 0.28s CPU 0.29s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 20.13s CPU 20.79s WALL ( 328504 calls) interpolate : 0.08s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 8.76s CPU 9.08s WALL ( 329030 calls) PWSCF : 0m56.58s CPU 1m 5.73s WALL This run was terminated on: 16: 4:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=