Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42:15 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 & 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 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 30 17 5 1038 451 77 Max 31 18 6 1045 466 82 Sum 1107 633 199 37485 16527 2871 bravais-lattice index = 14 lattice parameter (alat) = 5.3508 a.u. unit-cell volume = 380.2074 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 5.350759 celldm(2)= 1.491118 celldm(3)= 1.664418 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 1.491118 0.000000 ) a(3) = ( 0.000000 0.000000 1.664418 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.670638 -0.000000 ) b(3) = ( 0.000000 0.000000 0.600811 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops. (no 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8322091 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8322091 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1201621), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2403242), wk = 0.0083333 k( 4) = ( 0.0000000 0.1117730 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1117730 0.1201621), wk = 0.0166667 k( 6) = ( 0.0000000 0.1117730 0.2403242), wk = 0.0166667 k( 7) = ( 0.0000000 0.2235459 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2235459 0.1201621), wk = 0.0166667 k( 9) = ( 0.0000000 0.2235459 0.2403242), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3353189 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3353189 0.1201621), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3353189 0.2403242), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1201621), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2403242), wk = 0.0166667 k( 16) = ( 0.1250000 0.1117730 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1117730 0.1201621), wk = 0.0333333 k( 18) = ( 0.1250000 0.1117730 0.2403242), wk = 0.0333333 k( 19) = ( 0.1250000 0.2235459 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2235459 0.1201621), wk = 0.0333333 k( 21) = ( 0.1250000 0.2235459 0.2403242), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3353189 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3353189 0.1201621), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3353189 0.2403242), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1201621), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2403242), wk = 0.0166667 k( 28) = ( 0.2500000 0.1117730 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1117730 0.1201621), wk = 0.0333333 k( 30) = ( 0.2500000 0.1117730 0.2403242), wk = 0.0333333 k( 31) = ( 0.2500000 0.2235459 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2235459 0.1201621), wk = 0.0333333 k( 33) = ( 0.2500000 0.2235459 0.2403242), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3353189 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3353189 0.1201621), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3353189 0.2403242), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1201621), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2403242), wk = 0.0166667 k( 40) = ( 0.3750000 0.1117730 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1117730 0.1201621), wk = 0.0333333 k( 42) = ( 0.3750000 0.1117730 0.2403242), wk = 0.0333333 k( 43) = ( 0.3750000 0.2235459 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2235459 0.1201621), wk = 0.0333333 k( 45) = ( 0.3750000 0.2235459 0.2403242), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3353189 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3353189 0.1201621), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3353189 0.2403242), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1201621), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2403242), wk = 0.0083333 k( 52) = ( -0.5000000 0.1117730 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1117730 0.1201621), wk = 0.0166667 k( 54) = ( -0.5000000 0.1117730 0.2403242), wk = 0.0166667 k( 55) = ( -0.5000000 0.2235459 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2235459 0.1201621), wk = 0.0166667 k( 57) = ( -0.5000000 0.2235459 0.2403242), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3353189 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3353189 0.1201621), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3353189 0.2403242), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0166667 k( 15) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0166667 k( 16) = ( 0.1250000 0.1666667 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1666667 0.2000000), wk = 0.0333333 k( 18) = ( 0.1250000 0.1666667 0.4000000), wk = 0.0333333 k( 19) = ( 0.1250000 0.3333333 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.3333333 0.2000000), wk = 0.0333333 k( 21) = ( 0.1250000 0.3333333 0.4000000), wk = 0.0333333 k( 22) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0333333 k( 30) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0333333 k( 31) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0333333 k( 33) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0333333 k( 34) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0166667 k( 40) = ( 0.3750000 0.1666667 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1666667 0.2000000), wk = 0.0333333 k( 42) = ( 0.3750000 0.1666667 0.4000000), wk = 0.0333333 k( 43) = ( 0.3750000 0.3333333 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.3333333 0.2000000), wk = 0.0333333 k( 45) = ( 0.3750000 0.3333333 0.4000000), wk = 0.0333333 k( 46) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0083333 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 37485 G-vectors FFT dimensions: ( 32, 45, 54) Smooth grid: 16527 G-vectors FFT dimensions: ( 24, 36, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 132, 40) NL pseudopotentials 0.13 Mb ( 66, 128) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 1045) G-vector shells 0.00 Mb ( 534) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 132, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.16 Mb ( 128, 2, 40) Arrays for rho mixing 0.35 Mb ( 2880, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.99545, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 9.7 secs total energy = -141.81414470 Ry Harris-Foulkes estimate = -142.96178020 Ry estimated scf accuracy < 1.64433405 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 17.0 secs total energy = -142.38384688 Ry Harris-Foulkes estimate = -142.97447548 Ry estimated scf accuracy < 1.18303951 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 1.1 total cpu time spent up to now is 21.2 secs total energy = -142.38765173 Ry Harris-Foulkes estimate = -142.48405915 Ry estimated scf accuracy < 0.14942830 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 3.2 total cpu time spent up to now is 29.0 secs total energy = -142.63269277 Ry Harris-Foulkes estimate = -142.72444244 Ry estimated scf accuracy < 0.35913011 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 33.1 secs total energy = -142.57294184 Ry Harris-Foulkes estimate = -142.63932891 Ry estimated scf accuracy < 0.17526332 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.3 secs total energy = -142.61342058 Ry Harris-Foulkes estimate = -142.61318112 Ry estimated scf accuracy < 0.00197279 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 5.2 total cpu time spent up to now is 47.8 secs total energy = -142.61379570 Ry Harris-Foulkes estimate = -142.61463195 Ry estimated scf accuracy < 0.00235383 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 52.0 secs total energy = -142.61361467 Ry Harris-Foulkes estimate = -142.61389450 Ry estimated scf accuracy < 0.00074423 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.0 total cpu time spent up to now is 58.4 secs total energy = -142.61388781 Ry Harris-Foulkes estimate = -142.61388916 Ry estimated scf accuracy < 0.00001386 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 3.5 total cpu time spent up to now is 64.5 secs total energy = -142.61389000 Ry Harris-Foulkes estimate = -142.61389221 Ry estimated scf accuracy < 0.00001218 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 1.3 total cpu time spent up to now is 68.8 secs total energy = -142.61388870 Ry Harris-Foulkes estimate = -142.61389033 Ry estimated scf accuracy < 0.00000765 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 74.2 secs total energy = -142.61388816 Ry Harris-Foulkes estimate = -142.61388999 Ry estimated scf accuracy < 0.00000604 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 78.3 secs total energy = -142.61388830 Ry Harris-Foulkes estimate = -142.61388844 Ry estimated scf accuracy < 0.00000238 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-09, avg # of iterations = 1.6 total cpu time spent up to now is 82.7 secs total energy = -142.61388747 Ry Harris-Foulkes estimate = -142.61388842 Ry estimated scf accuracy < 0.00000182 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 89.3 secs total energy = -142.61388837 Ry Harris-Foulkes estimate = -142.61388843 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.4 total cpu time spent up to now is 93.5 secs total energy = -142.61388825 Ry Harris-Foulkes estimate = -142.61388837 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-10, avg # of iterations = 3.1 total cpu time spent up to now is 99.7 secs total energy = -142.61388834 Ry Harris-Foulkes estimate = -142.61388836 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 103.7 secs total energy = -142.61388832 Ry Harris-Foulkes estimate = -142.61388834 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 4.0 total cpu time spent up to now is 110.9 secs total energy = -142.61388833 Ry Harris-Foulkes estimate = -142.61388836 Ry estimated scf accuracy < 0.00000008 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.2 total cpu time spent up to now is 117.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2069 PWs) bands (ev): -14.6852 -14.6852 -13.4790 -13.4790 -10.1376 -10.1376 -9.2923 -9.2923 -1.6660 -1.6660 -0.0295 -0.0295 0.2452 0.2452 2.4945 2.4945 3.6622 3.6622 4.1166 4.1166 4.4445 4.4445 4.8348 4.8348 5.8299 5.8299 6.2361 6.2361 6.5421 6.5421 7.2519 7.2519 12.8454 12.8454 15.9268 15.9268 16.0866 16.0866 17.5408 17.5408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1202 ( 2083 PWs) bands (ev): -14.5840 -14.5840 -13.6112 -13.6112 -10.0640 -10.0640 -9.3809 -9.3809 -1.5498 -1.5498 -0.2412 -0.2412 0.5591 0.5591 2.8178 2.8178 3.5747 3.5747 3.7591 3.7591 4.6613 4.6613 4.7036 4.7036 5.8977 5.8977 6.1678 6.1678 6.4762 6.4762 6.7376 6.7376 13.4240 13.4240 16.0846 16.0846 16.6405 16.6405 17.4431 17.4431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2403 ( 2076 PWs) bands (ev): -14.3070 -14.3070 -13.9372 -13.9372 -9.8649 -9.8649 -9.6045 -9.6045 -1.2138 -1.2138 -0.7225 -0.7225 1.4055 1.4055 2.5288 2.5288 3.6659 3.6659 4.0247 4.0247 4.3826 4.3826 4.5706 4.5706 5.9902 5.9902 5.9993 5.9993 6.0776 6.0776 6.2997 6.2997 14.6755 14.6755 15.8446 15.8446 17.6054 17.6054 17.7231 17.7231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1118-0.0000 ( 2077 PWs) bands (ev): -14.6328 -14.6328 -13.4754 -13.4753 -10.2867 -10.2867 -9.2768 -9.2768 -1.4332 -1.4329 -0.3490 -0.3416 0.2425 0.2518 2.6990 2.7036 3.7185 3.7185 4.2207 4.2224 4.7244 4.7268 4.8465 4.8465 5.7431 5.7433 5.7827 5.7832 6.5336 6.5336 7.2633 7.2644 13.2775 13.2776 16.0388 16.0398 16.0656 16.0681 16.8758 16.8788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1118 0.1202 ( 2073 PWs) bands (ev): -14.5348 -14.5348 -13.6007 -13.6007 -10.2024 -10.2024 -9.3873 -9.3872 -1.3363 -1.3361 -0.4485 -0.4447 0.5665 0.5721 2.8932 2.8985 3.7000 3.7033 3.8128 3.8129 4.7217 4.7217 4.8367 4.8378 5.7904 5.7910 5.8162 5.8165 6.4565 6.4565 6.8539 6.8548 13.7672 13.7674 16.0876 16.0882 16.5776 16.5818 17.1278 17.1306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1118 0.2403 ( 2064 PWs) bands (ev): -14.2672 -14.2672 -13.9119 -13.9119 -9.9708 -9.9708 -9.6605 -9.6605 -1.0704 -1.0702 -0.7237 -0.7225 1.4076 1.4100 2.5043 2.5044 3.7071 3.7077 4.0707 4.0708 4.4157 4.4158 4.5271 4.5277 5.8798 5.8801 6.0098 6.0098 6.2106 6.2106 6.2566 6.2567 14.8401 14.8411 15.7959 15.7975 17.5918 17.5978 17.7821 17.7828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235-0.0000 ( 2072 PWs) bands (ev): -14.5190 -14.5190 -13.4699 -13.4698 -10.5788 -10.5788 -9.2455 -9.2454 -1.1084 -1.1054 -0.7763 -0.7699 0.4157 0.4208 2.9854 2.9901 3.8466 3.8466 4.3896 4.3954 4.8692 4.8705 4.8941 4.8983 5.2584 5.2641 5.5555 5.5556 6.5166 6.5166 7.3140 7.3143 14.1743 14.1744 15.7825 15.7901 16.0451 16.0477 16.5410 16.5465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235 0.1202 ( 2062 PWs) bands (ev): -14.4286 -14.4286 -13.5810 -13.5810 -10.4745 -10.4744 -9.4009 -9.4008 -1.0078 -1.0054 -0.7076 -0.7024 0.6519 0.6563 2.9369 2.9414 3.9327 3.9330 3.9527 3.9574 4.7607 4.7608 4.9993 5.0001 5.3800 5.3822 5.6392 5.6393 6.4156 6.4156 6.9621 6.9622 14.5392 14.5395 15.9299 15.9315 16.3462 16.3475 16.8716 16.8740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235 0.2403 ( 2056 PWs) bands (ev): -14.1831 -14.1831 -13.8601 -13.8601 -10.1811 -10.1811 -9.7741 -9.7741 -0.7991 -0.7984 -0.6675 -0.6654 1.3461 1.3486 2.2992 2.2994 4.0068 4.0069 4.1730 4.1731 4.4874 4.4874 4.5853 4.5864 5.7895 5.7896 5.8657 5.8659 6.1612 6.1613 6.3064 6.3067 15.3128 15.3144 15.8601 15.8625 17.1814 17.1858 17.4265 17.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3353 0.0000 ( 2050 PWs) bands (ev): -14.4567 -14.4567 -13.4685 -13.4685 -10.7232 -10.7232 -9.2295 -9.2295 -1.0206 -1.0206 -0.9809 -0.9809 0.7262 0.7262 3.0372 3.0372 3.9216 3.9216 4.1700 4.1700 4.7979 4.7979 4.8831 4.8831 5.4398 5.4398 5.4573 5.4573 6.5079 6.5079 7.3602 7.3602 14.7302 14.7302 15.6054 15.6054 15.9099 15.9099 16.4343 16.4343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3353 0.1202 ( 2044 PWs) bands (ev): -14.3708 -14.3708 -13.5720 -13.5720 -10.6092 -10.6092 -9.4082 -9.4082 -0.8821 -0.8821 -0.8447 -0.8447 0.8601 0.8601 2.8252 2.8252 3.9959 3.9959 4.0086 4.0086 4.7810 4.7810 5.1153 5.1153 5.2657 5.2657 5.5414 5.5414 6.3944 6.3944 7.0092 7.0092 15.0638 15.0638 15.9735 15.9735 16.0448 16.0448 16.5763 16.5763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3353 0.2403 ( 2054 PWs) bands (ev): -14.1383 -14.1383 -13.8336 -13.8336 -10.2861 -10.2861 -9.8316 -9.8316 -0.6524 -0.6524 -0.6321 -0.6321 1.3258 1.3258 2.1080 2.1080 4.2108 4.2108 4.2323 4.2323 4.5264 4.5264 4.7725 4.7725 5.6416 5.6416 5.7869 5.7869 6.1115 6.1115 6.2963 6.2963 15.7696 15.7696 16.1489 16.1489 16.6592 16.6592 16.8199 16.8199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2077 PWs) bands (ev): -14.5855 -14.5854 -13.4598 -13.4595 -10.0540 -10.0540 -9.2527 -9.2517 -1.5329 -1.5320 -0.0215 -0.0202 0.3539 0.3554 2.5636 2.5676 3.3087 3.3115 3.9545 3.9664 4.2838 4.2938 4.5407 4.5469 5.3908 5.3921 5.9809 5.9827 6.2040 6.2040 7.1478 7.1482 13.5025 13.5025 16.6514 16.6528 16.6711 16.6721 18.1032 18.1047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1202 ( 2073 PWs) bands (ev): -14.4895 -14.4894 -13.5809 -13.5807 -9.9846 -9.9846 -9.3377 -9.3369 -1.4275 -1.4267 -0.2161 -0.2150 0.6545 0.6557 2.7144 2.7177 3.3986 3.4028 3.5458 3.5483 4.1988 4.2041 4.7614 4.7638 5.4867 5.4881 5.7887 5.7897 6.1474 6.1474 6.9159 6.9165 13.9640 13.9641 16.7798 16.7810 17.1023 17.1029 17.9489 17.9502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2403 ( 2068 PWs) bands (ev): -14.2282 -14.2282 -13.8824 -13.8823 -9.7968 -9.7966 -9.5506 -9.5501 -1.1179 -1.1173 -0.6616 -0.6608 1.4373 1.4377 2.4377 2.4389 3.1620 3.1634 3.7748 3.7762 4.1204 4.1227 4.6917 4.6937 5.6095 5.6097 5.6653 5.6663 6.0947 6.0954 6.4335 6.4350 15.0861 15.0865 16.3177 16.3186 18.1499 18.1527 18.1864 18.1895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1118-0.0000 ( 2065 PWs) bands (ev): -14.5360 -14.5359 -13.4560 -13.4558 -10.1927 -10.1926 -9.2389 -9.2380 -1.3209 -1.3199 -0.2876 -0.2813 0.3426 0.3508 2.7051 2.7118 3.3101 3.3141 4.0586 4.0731 4.3423 4.3586 4.7693 4.7731 5.3042 5.3043 5.7195 5.7212 6.1392 6.1409 7.1650 7.1675 13.8673 13.8677 16.6049 16.6081 16.7576 16.7593 17.4139 17.4175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1118 0.1202 ( 2071 PWs) bands (ev): -14.4432 -14.4431 -13.5711 -13.5709 -10.1129 -10.1128 -9.3432 -9.3424 -1.2367 -1.2358 -0.3934 -0.3902 0.6418 0.6466 2.7948 2.8007 3.3785 3.3824 3.6519 3.6564 4.3124 4.3164 4.8347 4.8404 5.4063 5.4096 5.6573 5.6644 6.0815 6.0881 6.9533 6.9547 14.2627 14.2631 16.7283 16.7295 17.0517 17.0545 17.6718 17.6745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1118 0.2403 ( 2060 PWs) bands (ev): -14.1910 -14.1910 -13.8590 -13.8589 -9.8939 -9.8937 -9.6011 -9.6006 -0.9967 -0.9959 -0.6703 -0.6692 1.4110 1.4124 2.3684 2.3708 3.3478 3.3554 3.8621 3.8676 4.0610 4.0642 4.5937 4.5985 5.5625 5.5712 5.6924 5.7024 6.1004 6.1011 6.4840 6.4862 15.2363 15.2374 16.2739 16.2760 18.0637 18.0701 18.3131 18.3178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2235-0.0000 ( 2075 PWs) bands (ev): -14.4292 -14.4292 -13.4503 -13.4501 -10.4650 -10.4649 -9.2111 -9.2102 -1.0173 -1.0142 -0.6763 -0.6700 0.5019 0.5071 2.9457 2.9513 3.3447 3.3493 3.9550 3.9666 4.3904 4.3995 5.1223 5.1314 5.2110 5.2150 5.3980 5.4079 6.0629 6.0654 7.2334 7.2357 14.6663 14.6670 16.3575 16.3628 16.5999 16.6022 17.1661 17.1718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2235 0.1202 ( 2065 PWs) bands (ev): -14.3438 -14.3438 -13.5526 -13.5525 -10.3654 -10.3654 -9.3551 -9.3544 -0.9380 -0.9353 -0.6351 -0.6302 0.7093 0.7134 2.8045 2.8091 3.3964 3.3999 3.8296 3.8330 4.4707 4.4765 4.8975 4.9038 5.2657 5.2681 5.5708 5.5764 5.9632 5.9677 7.0282 7.0297 14.9635 14.9640 16.5103 16.5118 16.7908 16.7926 17.4258 17.4288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2235 0.2403 ( 2064 PWs) bands (ev): -14.1128 -14.1128 -13.8111 -13.8110 -10.0870 -10.0868 -9.7036 -9.7031 -0.7641 -0.7627 -0.6336 -0.6315 1.3086 1.3101 2.1235 2.1256 3.7035 3.7126 4.0755 4.0801 4.1685 4.1762 4.5415 4.5472 5.4076 5.4142 5.6619 5.6712 6.0360 6.0401 6.5371 6.5385 15.6740 15.6756 16.3170 16.3200 17.5502 17.5547 17.8564 17.8605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3353 0.0000 ( 2068 PWs) bands (ev): -14.3711 -14.3710 -13.4487 -13.4485 -10.5997 -10.5996 -9.1970 -9.1960 -0.9305 -0.9292 -0.8635 -0.8630 0.7790 0.7798 3.0144 3.0151 3.3543 3.3596 3.7141 3.7253 4.3951 4.3968 5.0772 5.0818 5.2653 5.2713 5.4996 5.5017 6.0266 6.0318 7.2963 7.2988 15.1990 15.1997 16.1136 16.1142 16.4925 16.4943 17.0050 17.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3353 0.1202 ( 2062 PWs) bands (ev): -14.2900 -14.2900 -13.5442 -13.5441 -10.4908 -10.4907 -9.3615 -9.3608 -0.8209 -0.8198 -0.7626 -0.7620 0.8914 0.8920 2.6522 2.6536 3.4883 3.4939 3.8124 3.8210 4.4989 4.5051 5.0346 5.0355 5.2616 5.2625 5.4616 5.4664 5.9252 5.9306 7.0772 7.0788 15.4723 15.4727 16.3811 16.3820 16.5902 16.5921 17.1087 17.1109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3353 0.2403 ( 2064 PWs) bands (ev): -14.0713 -14.0713 -13.7867 -13.7866 -10.1835 -10.1834 -9.7556 -9.7551 -0.6348 -0.6339 -0.6078 -0.6071 1.2717 1.2718 1.9270 1.9280 3.8451 3.8514 4.1565 4.1622 4.3073 4.3167 4.7302 4.7310 5.2564 5.2615 5.6327 5.6382 5.9239 5.9264 6.5332 6.5335 16.0949 16.0954 16.5109 16.5125 17.0599 17.0612 17.2687 17.2705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2054 PWs) bands (ev): -14.3161 -14.3159 -13.4323 -13.4318 -9.8285 -9.8283 -9.1731 -9.1715 -1.1675 -1.1660 -0.0263 -0.0240 0.6033 0.6077 2.2694 2.2795 3.0808 3.0907 3.2162 3.2231 3.6362 3.6498 4.5148 4.5176 4.5603 4.5627 4.9695 4.9710 6.0985 6.0986 6.8211 6.8217 14.8907 14.8907 17.7605 17.7657 18.0506 18.0539 18.5560 18.5572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1202 ( 2070 PWs) bands (ev): -14.2370 -14.2369 -13.5222 -13.5218 -9.7726 -9.7724 -9.2446 -9.2433 -1.0971 -1.0958 -0.1770 -0.1751 0.8129 0.8166 2.2772 2.2844 2.5797 2.5831 3.4520 3.4569 3.8006 3.8075 4.3171 4.3176 4.7733 4.7760 5.0687 5.0687 6.0648 6.0648 6.8225 6.8226 15.1221 15.1222 17.7668 17.7705 18.0083 18.0124 18.7219 18.7222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2403 ( 2075 PWs) bands (ev): -14.0246 -14.0246 -13.7518 -13.7516 -9.6210 -9.6207 -9.4207 -9.4199 -0.8736 -0.8724 -0.5243 -0.5229 1.2968 1.2983 1.8917 1.8927 2.5781 2.5811 3.2484 3.2493 3.8784 3.8816 4.1838 4.1865 5.2284 5.2300 5.2538 5.2539 6.1281 6.1287 6.5608 6.5618 15.8740 15.8746 17.0686 17.0701 18.0379 18.0383 18.4563 18.4583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1118-0.0000 ( 2073 PWs) bands (ev): -14.2753 -14.2751 -13.4277 -13.4273 -9.9380 -9.9378 -9.1651 -9.1636 -1.0172 -1.0154 -0.1848 -0.1814 0.6229 0.6286 2.1758 2.1821 2.9893 3.0001 3.2726 3.2839 3.8069 3.8141 4.4316 4.4323 4.7830 4.7910 4.9507 4.9546 6.0063 6.0089 6.8663 6.8711 15.1284 15.1295 17.7461 17.7505 17.9874 17.9928 18.5077 18.5124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1118 0.1202 ( 2068 PWs) bands (ev): -14.1989 -14.1988 -13.5134 -13.5131 -9.8726 -9.8725 -9.2492 -9.2479 -0.9737 -0.9721 -0.2931 -0.2912 0.7898 0.7929 2.2745 2.2800 2.5676 2.5707 3.4876 3.4924 3.9213 3.9286 4.2520 4.2559 4.6861 4.6882 5.2692 5.2725 6.0079 6.0114 6.8506 6.8535 15.3026 15.3036 17.7078 17.7124 17.9368 17.9424 18.5665 18.5700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1118 0.2403 ( 2074 PWs) bands (ev): -13.9946 -13.9946 -13.7329 -13.7328 -9.6942 -9.6939 -9.4572 -9.4564 -0.8184 -0.8170 -0.5581 -0.5567 1.2364 1.2397 1.8052 1.8105 2.7954 2.8032 3.3881 3.3928 3.7851 3.7919 4.0812 4.0864 5.1396 5.1472 5.3894 5.3957 6.1690 6.1699 6.6008 6.6015 15.9199 15.9214 16.9463 16.9497 18.1172 18.1183 18.4802 18.4841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2235-0.0000 ( 2071 PWs) bands (ev): -14.1881 -14.1879 -13.4199 -13.4195 -10.1546 -10.1543 -9.1493 -9.1477 -0.7854 -0.7821 -0.4454 -0.4406 0.7565 0.7612 2.1816 2.1831 2.8727 2.8776 3.0912 3.0961 3.7477 3.7512 4.6213 4.6296 4.9832 4.9853 5.1696 5.1813 5.8135 5.8203 6.9948 6.9983 15.7071 15.7089 17.4307 17.4332 17.8549 17.8618 18.4421 18.4499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2235 0.1202 ( 2068 PWs) bands (ev): -14.1183 -14.1181 -13.4967 -13.4964 -10.0710 -10.0708 -9.2592 -9.2579 -0.7703 -0.7673 -0.4696 -0.4660 0.8059 0.8083 2.1707 2.1739 2.5601 2.5622 3.5108 3.5129 3.9082 3.9103 4.4640 4.4683 4.7016 4.7104 5.5054 5.5105 5.8130 5.8183 6.9478 6.9503 15.7883 15.7900 17.3197 17.3245 17.8375 17.8425 18.3334 18.3376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2235 0.2403 ( 2062 PWs) bands (ev): -13.9319 -13.9319 -13.6945 -13.6943 -9.8406 -9.8404 -9.5316 -9.5308 -0.6947 -0.6922 -0.5667 -0.5646 1.0564 1.0587 1.5388 1.5428 3.1658 3.1721 3.6183 3.6223 3.9491 3.9531 4.0854 4.0909 4.9731 4.9783 5.3812 5.3883 6.1752 6.1772 6.6674 6.6684 16.1597 16.1620 16.8175 16.8220 17.9948 17.9966 18.2377 18.2406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3353 0.0000 ( 2076 PWs) bands (ev): -14.1414 -14.1412 -13.4168 -13.4165 -10.2623 -10.2620 -9.1413 -9.1398 -0.7080 -0.7056 -0.5720 -0.5708 0.9439 0.9455 2.2894 2.2958 2.5985 2.6000 3.0570 3.0689 3.5787 3.5841 4.8855 4.8947 4.9477 4.9599 5.4903 5.4955 5.5501 5.5613 7.0976 7.1010 16.1681 16.1698 17.0082 17.0098 17.8936 17.8984 18.1968 18.2035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3353 0.1202 ( 2082 PWs) bands (ev): -14.0753 -14.0752 -13.4889 -13.4886 -10.1698 -10.1697 -9.2646 -9.2633 -0.6773 -0.6751 -0.5667 -0.5654 0.9083 0.9097 1.9917 1.9930 2.6185 2.6249 3.4896 3.4968 3.8194 3.8251 4.6224 4.6277 4.8824 4.8940 5.5506 5.5597 5.6411 5.6442 7.0196 7.0221 16.2113 16.2121 16.9529 16.9546 17.7659 17.7699 18.1532 18.1573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3353 0.2403 ( 2064 PWs) bands (ev): -13.8991 -13.8991 -13.6750 -13.6749 -9.9141 -9.9139 -9.5694 -9.5687 -0.6052 -0.6035 -0.5608 -0.5594 0.9720 0.9727 1.3351 1.3356 3.3058 3.3117 3.6651 3.6653 4.2100 4.2113 4.2554 4.2574 4.8395 4.8406 5.2939 5.3008 6.1184 6.1197 6.6825 6.6831 16.4394 16.4407 16.7817 16.7842 17.7630 17.7647 18.0072 18.0082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2072 PWs) bands (ev): -13.9648 -13.9645 -13.4730 -13.4725 -9.5340 -9.5333 -9.1531 -9.1514 -0.6906 -0.6896 -0.1092 -0.1066 0.7819 0.7889 1.9680 1.9729 2.0529 2.0653 2.8878 2.8978 3.4610 3.4708 4.1163 4.1205 4.1238 4.1259 4.6638 4.6685 5.9634 5.9637 6.3331 6.3336 16.2863 16.2865 17.9971 17.9994 18.2669 18.2693 19.1740 19.1757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1202 ( 2069 PWs) bands (ev): -13.9155 -13.9153 -13.5169 -13.5165 -9.5030 -9.5025 -9.1966 -9.1952 -0.6813 -0.6803 -0.2105 -0.2083 0.7504 0.7549 1.5813 1.5831 2.2940 2.3042 3.2284 3.2349 3.2590 3.2680 3.6248 3.6296 4.6585 4.6613 4.9364 4.9384 5.9858 5.9860 6.4890 6.4892 16.2577 16.2578 17.8324 17.8365 17.9213 17.9231 18.3972 18.3978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2403 ( 2086 PWs) bands (ev): -13.7884 -13.7883 -13.6357 -13.6355 -9.4177 -9.4177 -9.3019 -9.3012 -0.6138 -0.6128 -0.4341 -0.4326 0.8390 0.8406 1.1227 1.1229 2.5655 2.5696 2.9477 2.9480 3.4131 3.4164 3.5997 3.6015 5.1253 5.1268 5.1391 5.1391 6.2444 6.2449 6.5734 6.5737 16.3830 16.3832 17.0328 17.0334 17.4330 17.4343 17.8364 17.8378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118-0.0000 ( 2072 PWs) bands (ev): -13.9361 -13.9358 -13.4649 -13.4644 -9.6033 -9.6027 -9.1582 -9.1565 -0.6290 -0.6274 -0.1800 -0.1781 0.8876 0.8950 1.7260 1.7336 2.0531 2.0615 2.8108 2.8230 3.6596 3.6673 3.8284 3.8354 4.2871 4.2912 4.7985 4.8045 6.0097 6.0110 6.4452 6.4518 16.4157 16.4174 18.1130 18.1167 18.2698 18.2750 19.1638 19.1689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118 0.1202 ( 2070 PWs) bands (ev): -13.8890 -13.8887 -13.5071 -13.5067 -9.5650 -9.5645 -9.2059 -9.2045 -0.6599 -0.6582 -0.2743 -0.2720 0.7587 0.7641 1.5819 1.5860 2.1970 2.2041 3.1123 3.1201 3.3001 3.3039 3.7773 3.7811 4.5498 4.5517 5.1434 5.1468 6.0389 6.0416 6.5487 6.5532 16.2483 16.2496 17.5488 17.5515 18.0101 18.0125 18.5523 18.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118 0.2403 ( 2073 PWs) bands (ev): -13.7672 -13.7671 -13.6209 -13.6208 -9.4611 -9.4610 -9.3247 -9.3240 -0.6545 -0.6524 -0.5002 -0.4977 0.8097 0.8161 1.1072 1.1133 2.6444 2.6516 2.9482 2.9535 3.3800 3.3848 3.6658 3.6675 5.0878 5.0910 5.3016 5.3041 6.2919 6.2933 6.6004 6.6018 16.1823 16.1841 16.6774 16.6802 17.5594 17.5620 17.8042 17.8065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2235-0.0000 ( 2064 PWs) bands (ev): -13.8761 -13.8758 -13.4490 -13.4485 -9.7420 -9.7413 -9.1690 -9.1674 -0.5175 -0.5143 -0.2763 -0.2748 1.1432 1.1497 1.4315 1.4346 1.8911 1.8943 2.6400 2.6460 3.4104 3.4217 3.9102 3.9161 4.6613 4.6699 5.0174 5.0264 6.0445 6.0503 6.6619 6.6664 16.7221 16.7252 17.9145 17.9197 18.3748 18.3798 18.9622 18.9702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2235 0.1202 ( 2070 PWs) bands (ev): -13.8336 -13.8334 -13.4876 -13.4872 -9.6893 -9.6887 -9.2253 -9.2239 -0.5950 -0.5919 -0.3443 -0.3431 0.7151 0.7189 1.3456 1.3496 2.2130 2.2145 3.0151 3.0179 3.3572 3.3613 3.9697 3.9735 4.6295 4.6380 5.3186 5.3240 6.0615 6.0667 6.7022 6.7058 16.4011 16.4030 17.2945 17.2981 18.0337 18.0361 18.7304 18.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2235 0.2403 ( 2077 PWs) bands (ev): -13.7237 -13.7236 -13.5912 -13.5910 -9.5487 -9.5487 -9.3714 -9.3707 -0.6516 -0.6485 -0.5344 -0.5318 0.5811 0.5864 0.8260 0.8314 2.8823 2.8863 3.1112 3.1145 3.5135 3.5180 3.9656 3.9665 4.9560 4.9587 5.3293 5.3327 6.3409 6.3429 6.6677 6.6693 16.1364 16.1381 16.4673 16.4700 17.7169 17.7179 17.9977 17.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3353-0.0000 ( 2076 PWs) bands (ev): -13.8447 -13.8444 -13.4414 -13.4410 -9.8114 -9.8107 -9.1747 -9.1731 -0.4682 -0.4652 -0.3074 -0.3065 1.2402 1.2437 1.4754 1.4868 1.6695 1.6697 2.5786 2.5808 3.1835 3.1978 3.9589 3.9676 4.8584 4.8705 5.2854 5.2954 5.9237 5.9291 6.7830 6.7872 16.9743 16.9782 17.6342 17.6406 18.3459 18.3507 18.8523 18.8653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3353 0.1202 ( 2076 PWs) bands (ev): -13.8047 -13.8045 -13.4780 -13.4777 -9.7516 -9.7511 -9.2354 -9.2340 -0.5237 -0.5211 -0.3887 -0.3875 0.6997 0.7019 1.1362 1.1368 2.2751 2.2802 2.9669 2.9676 3.4972 3.5109 3.8429 3.8495 4.9045 4.9161 5.3442 5.3525 5.9952 5.9994 6.7847 6.7880 16.6561 16.6577 17.1202 17.1224 18.0996 18.1016 18.5253 18.5279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3353 0.2403 ( 2070 PWs) bands (ev): -13.7012 -13.7011 -13.5761 -13.5760 -9.5931 -9.5931 -9.3953 -9.3946 -0.5783 -0.5762 -0.5233 -0.5218 0.4225 0.4242 0.5795 0.5798 3.0247 3.0270 3.1360 3.1365 3.8665 3.8714 4.0867 4.0922 4.8875 4.8924 5.1953 5.2015 6.3298 6.3314 6.6885 6.6896 16.3361 16.3368 16.5153 16.5168 17.7000 17.7012 17.9095 17.9100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2068 PWs) bands (ev): -13.6523 -13.6523 -13.6519 -13.6519 -9.2772 -9.2772 -9.2760 -9.2760 -0.3139 -0.3139 -0.3126 -0.3126 1.1367 1.1367 1.1417 1.1417 2.3305 2.3305 2.3416 2.3416 3.5812 3.5812 3.5873 3.5873 4.5005 4.5005 4.5049 4.5049 5.9697 5.9697 5.9701 5.9701 17.3307 17.3307 17.3314 17.3314 18.6967 18.6967 18.6972 18.6973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1202 ( 2054 PWs) bands (ev): -13.6461 -13.6460 -13.6458 -13.6456 -9.2824 -9.2821 -9.2815 -9.2811 -0.3715 -0.3700 -0.3677 -0.3672 0.9093 0.9128 0.9173 0.9187 2.6983 2.6986 2.7078 2.7111 3.2128 3.2137 3.2191 3.2221 4.8599 4.8630 4.8698 4.8713 6.1067 6.1083 6.1137 6.1145 17.1024 17.1041 17.1080 17.1089 18.2513 18.2547 18.2550 18.2585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2403 ( 2068 PWs) bands (ev): -13.6361 -13.6360 -13.6359 -13.6357 -9.2908 -9.2904 -9.2903 -9.2899 -0.4756 -0.4750 -0.4705 -0.4705 0.7285 0.7297 0.7380 0.7381 2.6511 2.6514 2.6530 2.6540 3.3756 3.3766 3.3801 3.3812 5.0930 5.0943 5.1056 5.1057 6.4359 6.4370 6.4448 6.4454 16.6038 16.6043 16.6088 16.6090 17.4459 17.4476 17.4545 17.4552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1118 0.0000 ( 2086 PWs) bands (ev): -13.6359 -13.6359 -13.6355 -13.6355 -9.3082 -9.3082 -9.3069 -9.3069 -0.3248 -0.3248 -0.3228 -0.3228 1.1619 1.1619 1.1675 1.1675 2.2191 2.2191 2.2309 2.2309 3.5743 3.5743 3.5829 3.5829 4.5252 4.5252 4.5321 4.5321 6.1209 6.1209 6.1250 6.1250 17.4006 17.4006 17.4063 17.4063 18.6211 18.6211 18.6241 18.6241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1118 0.1202 ( 2068 PWs) bands (ev): -13.6304 -13.6304 -13.6297 -13.6296 -9.3109 -9.3108 -9.3087 -9.3085 -0.4870 -0.4857 -0.3238 -0.3213 0.7220 0.7262 1.1467 1.1502 2.5440 2.5468 2.5842 2.5845 3.0642 3.0693 3.5754 3.5762 4.7082 4.7118 5.0731 5.0770 6.1672 6.1717 6.2563 6.2587 16.6865 16.6868 17.2756 17.2767 17.8751 17.8759 18.3772 18.3780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1118 0.2403 ( 2076 PWs) bands (ev): -13.6212 -13.6212 -13.6208 -13.6207 -9.3142 -9.3140 -9.3128 -9.3126 -0.6003 -0.5978 -0.5141 -0.5108 0.6261 0.6329 0.8238 0.8301 2.6326 2.6355 2.6411 2.6446 3.3207 3.3208 3.5699 3.5700 5.1044 5.1048 5.2719 5.2730 6.4506 6.4525 6.4942 6.4949 16.1948 16.1962 16.4095 16.4114 17.2988 17.2993 17.4100 17.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2235 0.0000 ( 2080 PWs) bands (ev): -13.6023 -13.6023 -13.6019 -13.6019 -9.3710 -9.3710 -9.3697 -9.3697 -0.3163 -0.3163 -0.3140 -0.3140 1.2057 1.2057 1.2101 1.2101 1.9556 1.9556 1.9621 1.9621 3.5047 3.5047 3.5141 3.5141 4.7544 4.7544 4.7645 4.7645 6.3344 6.3344 6.3393 6.3393 17.4732 17.4732 17.4814 17.4814 18.4593 18.4593 18.4660 18.4660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2235 0.1202 ( 2074 PWs) bands (ev): -13.5980 -13.5980 -13.5973 -13.5973 -9.3678 -9.3677 -9.3656 -9.3653 -0.4961 -0.4940 -0.3354 -0.3338 0.6112 0.6138 0.9512 0.9559 2.4251 2.4253 2.5625 2.5635 3.1357 3.1397 3.8320 3.8338 4.7102 4.7162 5.1947 5.1978 6.3180 6.3216 6.4336 6.4364 16.6495 16.6504 17.0555 17.0583 17.9889 17.9911 18.4856 18.4874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2235 0.2403 ( 2078 PWs) bands (ev): -13.5908 -13.5907 -13.5903 -13.5903 -9.3614 -9.3612 -9.3600 -9.3597 -0.6331 -0.6300 -0.5439 -0.5406 0.3495 0.3551 0.5038 0.5095 2.7417 2.7442 2.8945 2.8968 3.4824 3.4837 3.9257 3.9265 5.0138 5.0159 5.3033 5.3040 6.4999 6.5014 6.5693 6.5705 16.0580 16.0589 16.2048 16.2071 17.5190 17.5203 17.6406 17.6406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3353 0.0000 ( 2044 PWs) bands (ev): -13.5850 -13.5850 -13.5846 -13.5846 -9.4028 -9.4028 -9.4015 -9.4015 -0.2930 -0.2930 -0.2914 -0.2914 1.1816 1.1816 1.1818 1.1818 1.8820 1.8820 1.8869 1.8869 3.3869 3.3869 3.3989 3.3989 4.9839 4.9839 4.9953 4.9953 6.3815 6.3815 6.3865 6.3865 17.4971 17.4971 17.5042 17.5042 18.3461 18.3461 18.3536 18.3536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3353 0.1202 ( 2084 PWs) bands (ev): -13.5814 -13.5813 -13.5811 -13.5810 -9.3962 -9.3958 -9.3952 -9.3948 -0.3835 -0.3833 -0.3832 -0.3806 0.6236 0.6237 0.6247 0.6266 2.5110 2.5136 2.5141 2.5159 3.4864 3.4874 3.4968 3.4991 5.0791 5.0843 5.0906 5.0927 6.4135 6.4180 6.4190 6.4227 16.9231 16.9233 16.9261 16.9306 18.1350 18.1373 18.1374 18.1397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3353 0.2403 ( 2088 PWs) bands (ev): -13.5752 -13.5751 -13.5750 -13.5749 -9.3852 -9.3849 -9.3846 -9.3841 -0.5163 -0.5160 -0.5144 -0.5131 0.1618 0.1623 0.1628 0.1641 2.9142 2.9142 2.9207 2.9218 3.9345 3.9389 3.9395 3.9481 5.0544 5.0619 5.0657 5.0701 6.5416 6.5434 6.5507 6.5520 16.2754 16.2760 16.2810 16.2823 17.5803 17.5804 17.5820 17.5836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7241 ev ! total energy = -142.61388834 Ry Harris-Foulkes estimate = -142.61388834 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.82029866 Ry hartree contribution = 37.27871495 Ry xc contribution = -37.67420581 Ry ewald contribution = -111.39809882 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file AlHO2.save init_run : 4.22s CPU 2.24s WALL ( 1 calls) electrons : 218.52s CPU 114.01s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 1.91s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 182.42s CPU 94.94s WALL ( 20 calls) sum_band : 33.07s CPU 17.40s WALL ( 20 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.14s CPU 0.07s WALL ( 21 calls) newd : 2.69s CPU 1.47s WALL ( 21 calls) mix_rho : 0.09s CPU 0.04s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.25s WALL ( 2460 calls) cegterg : 177.94s CPU 92.66s WALL ( 1200 calls) Called by sum_band: sum_band:bec : 9.59s CPU 4.87s WALL ( 1200 calls) addusdens : 0.75s CPU 0.47s WALL ( 20 calls) Called by *egterg: h_psi : 108.82s CPU 57.52s WALL ( 4291 calls) s_psi : 10.40s CPU 5.27s WALL ( 4291 calls) g_psi : 0.08s CPU 0.06s WALL ( 3031 calls) cdiaghg : 51.11s CPU 25.98s WALL ( 4231 calls) cegterg:over : 3.79s CPU 1.95s WALL ( 3031 calls) cegterg:upda : 2.53s CPU 1.27s WALL ( 3031 calls) cegterg:last : 1.04s CPU 0.58s WALL ( 1203 calls) cdiaghg:chol : 2.66s CPU 1.39s WALL ( 4231 calls) cdiaghg:inve : 1.18s CPU 0.59s WALL ( 4231 calls) cdiaghg:para : 2.92s CPU 1.45s WALL ( 8462 calls) Called by h_psi: h_psi:vloc : 94.32s CPU 50.05s WALL ( 4291 calls) h_psi:vnl : 14.35s CPU 7.40s WALL ( 4291 calls) add_vuspsi : 8.36s CPU 4.32s WALL ( 4291 calls) General routines calbec : 8.07s CPU 4.19s WALL ( 5491 calls) fft : 0.33s CPU 0.17s WALL ( 635 calls) ffts : 0.12s CPU 0.05s WALL ( 164 calls) fftw : 108.78s CPU 57.75s WALL ( 600980 calls) interpolate : 0.17s CPU 0.08s WALL ( 164 calls) Parallel routines fft_scatter : 46.16s CPU 24.61s WALL ( 601779 calls) PWSCF : 3m45.90s CPU 2m 0.61s WALL This run was terminated on: 5:44:16 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=