Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 4 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 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 142 85 23 5740 2647 383 Max 143 86 24 5745 2666 386 Sum 5137 3067 847 206737 95597 13831 bravais-lattice index = 14 lattice parameter (alat) = 15.2350 a.u. unit-cell volume = 2128.3025 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 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)= 15.234971 celldm(2)= 1.000000 celldm(3)= 0.694989 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.694989 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.438872 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3474944 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3474944 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3474944 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3474944 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3474944 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3474944 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3474944 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3474944 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3474944 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3474944 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3474944 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3474944 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2877744), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5755488), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2877744), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5755488), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2877744), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5755488), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2877744), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5755488), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 206737 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 95597 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.84 Mb ( 676, 178) NL pseudopotentials 2.95 Mb ( 338, 572) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5745) G-vector shells 0.02 Mb ( 2605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.34 Mb ( 676, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 3.11 Mb ( 572, 2, 178) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 147.96828, renormalised to 148.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 90.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 26.2 secs total energy = -1322.37020167 Ry Harris-Foulkes estimate = -1323.55683333 Ry estimated scf accuracy < 1.58576877 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 5.1 total cpu time spent up to now is 48.1 secs total energy = -1321.57856316 Ry Harris-Foulkes estimate = -1325.08921346 Ry estimated scf accuracy < 12.07611270 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.1 total cpu time spent up to now is 67.2 secs total energy = -1322.89402090 Ry Harris-Foulkes estimate = -1323.54012678 Ry estimated scf accuracy < 2.55822667 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 81.8 secs total energy = -1323.19244040 Ry Harris-Foulkes estimate = -1323.27352543 Ry estimated scf accuracy < 0.30888261 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 2.9 total cpu time spent up to now is 95.9 secs total energy = -1323.23412499 Ry Harris-Foulkes estimate = -1323.23745577 Ry estimated scf accuracy < 0.00832657 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 7.9 total cpu time spent up to now is 121.7 secs total energy = -1323.23686159 Ry Harris-Foulkes estimate = -1323.23700050 Ry estimated scf accuracy < 0.00046583 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 2.6 total cpu time spent up to now is 135.9 secs total energy = -1323.23691956 Ry Harris-Foulkes estimate = -1323.23692949 Ry estimated scf accuracy < 0.00002600 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 152.6 secs total energy = -1323.23692642 Ry Harris-Foulkes estimate = -1323.23692706 Ry estimated scf accuracy < 0.00000232 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 167.6 secs total energy = -1323.23692687 Ry Harris-Foulkes estimate = -1323.23692698 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.2 total cpu time spent up to now is 183.8 secs total energy = -1323.23692693 Ry Harris-Foulkes estimate = -1323.23692694 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-12, avg # of iterations = 4.0 total cpu time spent up to now is 200.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11987 PWs) bands (ev): -48.8101 -48.8101 -48.8061 -48.8061 -48.8061 -48.8061 -48.8019 -48.8019 -48.8019 -48.8019 -48.8011 -48.8011 -48.2602 -48.2602 -48.2598 -48.2598 -48.1645 -48.1645 -48.1644 -48.1644 -23.1332 -23.1332 -23.1305 -23.1305 -23.1302 -23.1302 -23.1116 -23.1116 -23.1116 -23.1116 -23.0967 -23.0967 -22.7066 -22.7066 -22.7056 -22.7056 -22.4894 -22.4894 -22.4805 -22.4805 -15.5031 -15.5031 -15.4768 -15.4768 -15.4727 -15.4727 -15.4422 -15.4422 -15.4313 -15.4313 -15.4246 -15.4246 -15.4174 -15.4174 -15.4168 -15.4168 -15.4130 -15.4130 -15.3916 -15.3916 -15.3653 -15.3653 -15.3362 -15.3362 -15.3149 -15.3149 -15.2937 -15.2937 -14.9657 -14.9657 -14.9288 -14.9288 -14.7836 -14.7836 -14.7816 -14.7816 -14.4479 -14.4479 -14.4445 -14.4445 -0.7527 -0.7527 0.2540 0.2540 4.6603 4.6603 6.9383 6.9383 6.9906 6.9906 7.0544 7.0544 7.0839 7.0839 7.5956 7.5956 7.9393 7.9393 9.2098 9.2098 9.2196 9.2196 9.3517 9.3517 9.4087 9.4087 9.8802 9.8802 9.9043 9.9043 10.0461 10.0461 10.1471 10.1471 10.3598 10.3598 10.6456 10.6456 10.7261 10.7261 10.8721 10.8721 11.0082 11.0082 11.1183 11.1183 11.1381 11.1381 11.1408 11.1408 11.7933 11.7933 11.8231 11.8231 11.9558 11.9558 12.2449 12.2449 12.2592 12.2592 12.2920 12.2920 12.3401 12.3401 12.4762 12.4762 12.6423 12.6423 12.7473 12.7473 12.8325 12.8325 12.9162 12.9162 13.0055 13.0055 14.1706 14.1706 14.3838 14.3838 15.1029 15.1029 15.2276 15.2276 15.2471 15.2471 15.2737 15.2737 15.4634 15.4634 15.5769 15.5769 15.6374 15.6374 15.8716 15.8716 15.9379 15.9379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8203 0.8203 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2878 ( 11981 PWs) bands (ev): -48.8092 -48.8092 -48.8057 -48.8057 -48.8057 -48.8057 -48.8023 -48.8023 -48.8023 -48.8023 -48.8019 -48.8019 -48.2511 -48.2511 -48.2508 -48.2508 -48.1737 -48.1737 -48.1736 -48.1736 -23.1298 -23.1298 -23.1288 -23.1288 -23.1284 -23.1284 -23.1136 -23.1136 -23.1134 -23.1134 -23.1002 -23.1002 -22.6836 -22.6836 -22.6815 -22.6815 -22.5078 -22.5078 -22.4999 -22.4999 -15.4939 -15.4939 -15.4813 -15.4813 -15.4584 -15.4584 -15.4477 -15.4477 -15.4330 -15.4330 -15.4275 -15.4275 -15.4217 -15.4217 -15.3933 -15.3933 -15.3883 -15.3883 -15.3836 -15.3836 -15.3506 -15.3506 -15.3307 -15.3307 -15.2811 -15.2811 -15.2500 -15.2500 -14.9501 -14.9501 -14.9178 -14.9178 -14.8022 -14.8022 -14.7974 -14.7974 -14.5498 -14.5498 -14.5449 -14.5449 -0.6687 -0.6687 0.1414 0.1414 4.8800 4.8800 7.1309 7.1309 7.1817 7.1817 7.1845 7.1845 7.2234 7.2234 7.2391 7.2391 8.2369 8.2369 8.8583 8.8583 8.9207 8.9207 9.1450 9.1450 9.4348 9.4348 9.4423 9.4423 10.1986 10.1986 10.2919 10.2919 10.3414 10.3414 10.5821 10.5821 10.6842 10.6842 10.6983 10.6983 10.7883 10.7883 11.2277 11.2277 11.2736 11.2736 11.2875 11.2875 11.3142 11.3142 11.8833 11.8833 11.8909 11.8909 12.0186 12.0186 12.0803 12.0803 12.1703 12.1703 12.1909 12.1909 12.2067 12.2067 12.2305 12.2305 12.7326 12.7326 12.8278 12.8278 12.8676 12.8676 13.0815 13.0815 13.1456 13.1456 14.1658 14.1658 14.2364 14.2364 14.4071 14.4071 14.4364 14.4364 15.1222 15.1222 15.2348 15.2348 15.4955 15.4955 15.5502 15.5502 15.5677 15.5677 15.7190 15.7190 15.9522 15.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9308 0.9308 0.0121 0.0121 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5755 ( 11940 PWs) bands (ev): -48.8070 -48.8070 -48.8047 -48.8047 -48.8047 -48.8047 -48.8041 -48.8041 -48.8034 -48.8034 -48.8034 -48.8034 -48.2273 -48.2273 -48.2271 -48.2271 -48.1977 -48.1977 -48.1977 -48.1977 -23.1241 -23.1241 -23.1238 -23.1238 -23.1207 -23.1207 -23.1182 -23.1182 -23.1180 -23.1180 -23.1096 -23.1096 -22.6255 -22.6255 -22.6215 -22.6215 -22.5583 -22.5583 -22.5522 -22.5522 -15.4890 -15.4890 -15.4809 -15.4809 -15.4573 -15.4573 -15.4514 -15.4514 -15.4458 -15.4458 -15.4306 -15.4306 -15.3890 -15.3890 -15.3767 -15.3767 -15.3738 -15.3738 -15.3611 -15.3611 -15.3595 -15.3595 -15.3426 -15.3426 -15.0846 -15.0846 -15.0688 -15.0688 -14.9077 -14.9077 -14.8866 -14.8866 -14.8481 -14.8481 -14.8372 -14.8372 -14.8018 -14.8018 -14.7931 -14.7931 -0.4396 -0.4396 -0.1327 -0.1327 5.4908 5.4908 6.3615 6.3615 7.5447 7.5447 7.5708 7.5708 7.6264 7.6264 7.6730 7.6730 8.2956 8.2956 8.4084 8.4084 8.6282 8.6282 8.6900 8.6900 9.0389 9.0389 9.8058 9.8058 9.9537 9.9537 10.4460 10.4460 10.4979 10.4979 10.5299 10.5299 10.5963 10.5963 10.8528 10.8528 11.1519 11.1519 11.5188 11.5188 11.6020 11.6020 11.6691 11.6691 11.7592 11.7592 11.7661 11.7661 11.9598 11.9598 12.0078 12.0078 12.0434 12.0434 12.0530 12.0530 12.1438 12.1438 12.1772 12.1772 12.2799 12.2799 12.5481 12.5481 12.6211 12.6211 12.6611 12.6611 13.3419 13.3419 13.3743 13.3743 13.8013 13.8013 13.8745 13.8745 14.3488 14.3488 14.4846 14.4846 14.8885 14.8885 14.8901 14.8901 15.3715 15.3715 15.4599 15.4599 15.5489 15.5489 15.5766 15.5766 15.7517 15.7517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 11945 PWs) bands (ev): -48.8099 -48.8099 -48.8063 -48.8063 -48.8061 -48.8061 -48.8020 -48.8020 -48.8019 -48.8019 -48.8011 -48.8011 -48.2601 -48.2601 -48.2599 -48.2599 -48.1645 -48.1645 -48.1644 -48.1644 -23.1332 -23.1332 -23.1311 -23.1311 -23.1306 -23.1306 -23.1127 -23.1127 -23.1111 -23.1111 -23.0945 -23.0945 -22.7063 -22.7063 -22.7056 -22.7056 -22.4882 -22.4882 -22.4817 -22.4817 -15.5034 -15.5034 -15.4835 -15.4835 -15.4766 -15.4766 -15.4507 -15.4507 -15.4390 -15.4390 -15.4372 -15.4372 -15.4194 -15.4194 -15.4142 -15.4142 -15.3953 -15.3953 -15.3762 -15.3762 -15.3510 -15.3510 -15.3302 -15.3302 -15.3152 -15.3152 -15.3000 -15.3000 -14.9626 -14.9626 -14.9370 -14.9370 -14.7838 -14.7838 -14.7824 -14.7824 -14.4479 -14.4479 -14.4450 -14.4450 -0.7454 -0.7454 0.2542 0.2542 4.7887 4.7887 6.2987 6.2987 6.6259 6.6259 7.2575 7.2575 7.3806 7.3806 7.7414 7.7414 8.3443 8.3443 8.9825 8.9825 9.1774 9.1774 9.4003 9.4003 9.4509 9.4509 9.7350 9.7350 9.8847 9.8847 9.9079 9.9079 10.2739 10.2739 10.4227 10.4227 10.4989 10.4989 10.7222 10.7222 10.9245 10.9245 11.2258 11.2258 11.2505 11.2505 11.3083 11.3083 11.5032 11.5032 11.7860 11.7860 11.8655 11.8655 11.9720 11.9720 12.0085 12.0085 12.2039 12.2039 12.3677 12.3677 12.4769 12.4769 12.5583 12.5583 12.5974 12.5974 12.6875 12.6875 12.8101 12.8101 12.9343 12.9343 12.9927 12.9927 14.0473 14.0473 14.2262 14.2262 14.7428 14.7428 14.8140 14.8140 14.9235 14.9235 15.1744 15.1744 15.3111 15.3111 15.3365 15.3365 15.3911 15.3911 15.7045 15.7045 15.8157 15.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2878 ( 11953 PWs) bands (ev): -48.8090 -48.8090 -48.8059 -48.8059 -48.8057 -48.8057 -48.8024 -48.8024 -48.8023 -48.8023 -48.8019 -48.8019 -48.2511 -48.2511 -48.2509 -48.2509 -48.1737 -48.1737 -48.1736 -48.1736 -23.1297 -23.1297 -23.1293 -23.1293 -23.1288 -23.1288 -23.1145 -23.1145 -23.1131 -23.1131 -23.0983 -23.0983 -22.6833 -22.6833 -22.6818 -22.6818 -22.5068 -22.5068 -22.5008 -22.5008 -15.4938 -15.4938 -15.4837 -15.4837 -15.4654 -15.4654 -15.4445 -15.4445 -15.4365 -15.4365 -15.4284 -15.4284 -15.4113 -15.4113 -15.3998 -15.3998 -15.3958 -15.3958 -15.3689 -15.3689 -15.3523 -15.3523 -15.3300 -15.3300 -15.2740 -15.2740 -15.2522 -15.2522 -14.9469 -14.9469 -14.9238 -14.9238 -14.8026 -14.8026 -14.7976 -14.7976 -14.5494 -14.5494 -14.5456 -14.5456 -0.6629 -0.6629 0.1412 0.1412 5.0120 5.0120 6.4862 6.4862 6.7968 6.7968 7.3126 7.3126 7.4272 7.4272 7.6440 7.6440 8.4641 8.4641 8.6645 8.6645 9.0558 9.0558 9.1256 9.1256 9.5142 9.5142 9.6147 9.6147 9.8842 9.8842 9.9472 9.9472 10.3916 10.3916 10.5295 10.5295 10.6597 10.6597 10.8371 10.8371 11.0322 11.0322 11.3300 11.3300 11.3894 11.3894 11.4849 11.4849 11.5461 11.5461 11.7227 11.7227 11.9038 11.9038 11.9523 11.9523 12.0256 12.0256 12.0479 12.0479 12.1903 12.1903 12.3356 12.3356 12.4131 12.4131 12.6789 12.6789 12.8768 12.8768 12.9484 12.9484 13.0270 13.0270 13.0870 13.0870 14.0836 14.0836 14.3126 14.3126 14.5156 14.5156 14.5471 14.5471 14.6588 14.6588 14.9100 14.9100 15.1260 15.1260 15.2893 15.2893 15.3795 15.3795 15.5054 15.5054 15.7744 15.7744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5755 ( 11931 PWs) bands (ev): -48.8068 -48.8068 -48.8048 -48.8048 -48.8047 -48.8047 -48.8041 -48.8041 -48.8034 -48.8034 -48.8034 -48.8034 -48.2273 -48.2273 -48.2272 -48.2272 -48.1977 -48.1977 -48.1977 -48.1977 -23.1246 -23.1246 -23.1243 -23.1243 -23.1200 -23.1200 -23.1191 -23.1191 -23.1181 -23.1181 -23.1081 -23.1081 -22.6250 -22.6250 -22.6220 -22.6220 -22.5575 -22.5575 -22.5530 -22.5530 -15.4881 -15.4881 -15.4814 -15.4814 -15.4598 -15.4598 -15.4447 -15.4447 -15.4334 -15.4334 -15.4259 -15.4259 -15.3956 -15.3956 -15.3812 -15.3811 -15.3765 -15.3765 -15.3664 -15.3664 -15.3603 -15.3603 -15.3479 -15.3479 -15.0817 -15.0817 -15.0699 -15.0699 -14.9049 -14.9049 -14.8886 -14.8886 -14.8482 -14.8482 -14.8381 -14.8381 -14.7996 -14.7996 -14.7932 -14.7932 -0.4371 -0.4371 -0.1326 -0.1326 5.6331 5.6331 6.5122 6.5122 6.9880 6.9880 7.2649 7.2649 7.5916 7.5916 7.6752 7.6752 8.3106 8.3106 8.3744 8.3744 8.8711 8.8711 8.9291 8.9291 9.5550 9.5550 9.7644 9.7644 10.0970 10.0970 10.1662 10.1662 10.3054 10.3054 10.6634 10.6634 10.7771 10.7771 10.8103 10.8103 10.9232 10.9232 11.1629 11.1629 11.4159 11.4159 11.5520 11.5520 11.6983 11.6983 11.7383 11.7383 11.8688 11.8688 11.9965 11.9965 12.0831 12.0831 12.1571 12.1571 12.3138 12.3138 12.3680 12.3680 12.4406 12.4406 12.6808 12.6808 12.7719 12.7719 12.8583 12.8583 13.3773 13.3773 13.5713 13.5713 14.1150 14.1150 14.2100 14.2100 14.2976 14.2976 14.3977 14.3977 14.5155 14.5155 14.6773 14.6773 15.0494 15.0494 15.2189 15.2189 15.2714 15.2714 15.4262 15.4262 15.4905 15.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.4276 0.4276 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11974 PWs) bands (ev): -48.8097 -48.8097 -48.8065 -48.8065 -48.8062 -48.8062 -48.8020 -48.8020 -48.8019 -48.8019 -48.8011 -48.8011 -48.2601 -48.2601 -48.2600 -48.2600 -48.1645 -48.1645 -48.1644 -48.1644 -23.1334 -23.1334 -23.1319 -23.1319 -23.1309 -23.1309 -23.1136 -23.1136 -23.1106 -23.1106 -23.0928 -23.0928 -22.7062 -22.7062 -22.7058 -22.7058 -22.4866 -22.4866 -22.4836 -22.4836 -15.4996 -15.4996 -15.4967 -15.4967 -15.4760 -15.4760 -15.4576 -15.4576 -15.4456 -15.4456 -15.4373 -15.4373 -15.4286 -15.4286 -15.4148 -15.4148 -15.3814 -15.3814 -15.3619 -15.3619 -15.3337 -15.3337 -15.3244 -15.3244 -15.3143 -15.3143 -15.3136 -15.3136 -14.9566 -14.9566 -14.9485 -14.9485 -14.7841 -14.7841 -14.7836 -14.7836 -14.4475 -14.4475 -14.4460 -14.4460 -0.7381 -0.7381 0.2544 0.2544 5.0117 5.0117 5.7770 5.7770 6.4776 6.4776 7.3985 7.3985 7.4067 7.4067 8.2160 8.2160 8.4187 8.4187 8.6623 8.6623 8.7854 8.7854 9.5398 9.5398 9.7271 9.7271 9.8801 9.8801 9.8865 9.8865 9.9216 9.9216 10.0712 10.0712 10.3439 10.3439 10.7784 10.7784 10.8131 10.8131 10.8951 10.8951 11.0563 11.0563 11.1710 11.1710 11.5222 11.5222 11.6552 11.6552 11.8974 11.8974 11.9284 11.9284 12.1020 12.1020 12.1815 12.1815 12.2674 12.2674 12.2891 12.2891 12.3100 12.3100 12.3962 12.3962 12.4123 12.4123 12.8107 12.8107 13.0556 13.0556 13.0764 13.0764 13.1432 13.1432 13.7850 13.7850 14.0366 14.0366 14.2581 14.2581 14.4850 14.4850 14.6001 14.6001 14.9367 14.9367 15.1620 15.1620 15.2899 15.2899 15.4993 15.4993 15.7192 15.7192 16.0132 16.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0414 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2878 ( 11964 PWs) bands (ev): -48.8088 -48.8088 -48.8060 -48.8060 -48.8058 -48.8058 -48.8024 -48.8024 -48.8023 -48.8023 -48.8019 -48.8019 -48.2510 -48.2510 -48.2509 -48.2509 -48.1737 -48.1737 -48.1737 -48.1737 -23.1300 -23.1300 -23.1295 -23.1295 -23.1292 -23.1292 -23.1153 -23.1153 -23.1129 -23.1129 -23.0967 -23.0967 -22.6829 -22.6829 -22.6822 -22.6822 -22.5052 -22.5052 -22.5025 -22.5025 -15.4920 -15.4920 -15.4890 -15.4890 -15.4650 -15.4650 -15.4485 -15.4485 -15.4344 -15.4344 -15.4296 -15.4296 -15.4203 -15.4203 -15.3997 -15.3997 -15.3868 -15.3868 -15.3609 -15.3609 -15.3537 -15.3537 -15.3320 -15.3320 -15.2649 -15.2649 -15.2564 -15.2564 -14.9419 -14.9419 -14.9318 -14.9318 -14.8031 -14.8031 -14.7980 -14.7980 -14.5486 -14.5486 -14.5466 -14.5466 -0.6572 -0.6572 0.1410 0.1410 5.2426 5.2426 5.9710 5.9710 6.6497 6.6497 7.4161 7.4161 7.5228 7.5228 7.8913 7.8913 8.4075 8.4075 8.6725 8.6725 8.9480 8.9480 9.1279 9.1279 9.5531 9.5531 9.7332 9.7332 9.8408 9.8408 9.9869 9.9869 10.2742 10.2742 10.3911 10.3911 10.7848 10.7848 11.0674 11.0674 11.0929 11.0929 11.1678 11.1678 11.3200 11.3200 11.5096 11.5096 11.7024 11.7024 11.7940 11.7940 11.8617 11.8617 11.9657 11.9657 12.0366 12.0366 12.2387 12.2387 12.2851 12.2851 12.3989 12.3989 12.4371 12.4371 12.5127 12.5127 12.9369 12.9369 13.1211 13.1211 13.1892 13.1892 13.3640 13.3640 13.6275 13.6275 13.9242 13.9242 14.1085 14.1085 14.5271 14.5271 14.7430 14.7430 14.9673 14.9673 15.0826 15.0826 15.1783 15.1783 15.2552 15.2552 15.3173 15.3173 15.8360 15.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5755 ( 11940 PWs) bands (ev): -48.8067 -48.8067 -48.8049 -48.8049 -48.8047 -48.8047 -48.8040 -48.8040 -48.8034 -48.8034 -48.8034 -48.8034 -48.2272 -48.2272 -48.2272 -48.2272 -48.1977 -48.1977 -48.1977 -48.1977 -23.1251 -23.1251 -23.1246 -23.1246 -23.1198 -23.1198 -23.1195 -23.1195 -23.1180 -23.1180 -23.1069 -23.1069 -22.6242 -22.6242 -22.6229 -22.6229 -22.5563 -22.5563 -22.5543 -22.5543 -15.4875 -15.4875 -15.4824 -15.4824 -15.4576 -15.4576 -15.4339 -15.4339 -15.4304 -15.4304 -15.4144 -15.4144 -15.4048 -15.4048 -15.3871 -15.3871 -15.3772 -15.3772 -15.3723 -15.3723 -15.3637 -15.3637 -15.3537 -15.3537 -15.0780 -15.0780 -15.0717 -15.0717 -14.9021 -14.9021 -14.8905 -14.8904 -14.8485 -14.8485 -14.8388 -14.8388 -14.7971 -14.7971 -14.7940 -14.7940 -0.4346 -0.4346 -0.1325 -0.1325 5.8919 5.8919 6.4844 6.4844 6.8469 6.8469 7.0086 7.0086 7.2484 7.2484 7.5981 7.5981 8.4206 8.4206 8.4721 8.4721 9.2475 9.2475 9.4425 9.4425 9.4842 9.4842 9.7515 9.7515 9.9974 9.9974 10.0912 10.0912 10.2667 10.2667 10.3822 10.3822 10.4223 10.4223 10.7936 10.7936 11.2519 11.2519 11.2620 11.2620 11.3427 11.3427 11.4620 11.4620 11.4879 11.4879 11.5846 11.5846 11.7197 11.7197 12.1466 12.1466 12.1813 12.1813 12.3743 12.3743 12.4477 12.4477 12.5449 12.5449 12.6490 12.6490 12.7120 12.7120 13.0639 13.0639 13.2148 13.2148 13.3850 13.3850 13.4962 13.4962 13.8639 13.8639 13.9132 13.9132 14.0214 14.0214 14.3851 14.3851 14.6665 14.6665 14.8800 14.8800 14.9366 14.9366 14.9764 14.9764 15.1625 15.1625 15.2531 15.2531 15.4476 15.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 11939 PWs) bands (ev): -48.8096 -48.8096 -48.8064 -48.8064 -48.8062 -48.8062 -48.8020 -48.8020 -48.8019 -48.8019 -48.8011 -48.8011 -48.2601 -48.2601 -48.2600 -48.2600 -48.1644 -48.1644 -48.1644 -48.1644 -23.1332 -23.1332 -23.1317 -23.1317 -23.1311 -23.1311 -23.1129 -23.1129 -23.1112 -23.1112 -23.0926 -23.0926 -22.7061 -22.7061 -22.7057 -22.7057 -22.4866 -22.4866 -22.4836 -22.4836 -15.5040 -15.5040 -15.4832 -15.4832 -15.4808 -15.4808 -15.4667 -15.4667 -15.4431 -15.4431 -15.4358 -15.4358 -15.4295 -15.4295 -15.4153 -15.4153 -15.3751 -15.3751 -15.3602 -15.3602 -15.3392 -15.3392 -15.3285 -15.3285 -15.3133 -15.3133 -15.3099 -15.3099 -14.9578 -14.9578 -14.9473 -14.9473 -14.7840 -14.7840 -14.7834 -14.7834 -14.4474 -14.4474 -14.4460 -14.4460 -0.7381 -0.7381 0.2544 0.2544 5.0424 5.0424 5.6804 5.6804 6.5611 6.5611 7.3056 7.3056 7.6441 7.6441 7.9859 7.9859 8.4492 8.4492 8.5438 8.5438 8.9123 8.9123 9.5576 9.5576 9.8195 9.8195 9.8528 9.8528 9.8920 9.8920 9.9162 9.9162 9.9797 9.9797 10.6497 10.6497 10.7356 10.7356 10.7718 10.7718 10.8682 10.8682 10.9382 10.9382 11.0357 11.0357 11.4151 11.4151 11.7708 11.7708 11.9340 11.9340 11.9844 11.9844 12.0439 12.0439 12.0925 12.0925 12.1691 12.1691 12.1972 12.1972 12.4507 12.4507 12.4693 12.4693 12.5145 12.5145 12.9145 12.9145 12.9940 12.9940 13.0049 13.0049 13.3174 13.3174 13.8033 13.8033 13.9747 13.9747 14.1499 14.1499 14.3299 14.3299 14.6769 14.6769 15.2741 15.2741 15.3827 15.3827 15.4430 15.4430 15.5680 15.5680 15.5937 15.5937 15.6744 15.6744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2878 ( 11939 PWs) bands (ev): -48.8088 -48.8088 -48.8060 -48.8060 -48.8058 -48.8058 -48.8024 -48.8024 -48.8023 -48.8023 -48.8019 -48.8019 -48.2510 -48.2510 -48.2509 -48.2509 -48.1737 -48.1737 -48.1736 -48.1736 -23.1298 -23.1298 -23.1296 -23.1296 -23.1293 -23.1293 -23.1147 -23.1147 -23.1132 -23.1132 -23.0966 -23.0966 -22.6828 -22.6828 -22.6822 -22.6822 -22.5052 -22.5052 -22.5025 -22.5025 -15.4948 -15.4948 -15.4841 -15.4841 -15.4666 -15.4666 -15.4489 -15.4489 -15.4373 -15.4373 -15.4280 -15.4280 -15.4202 -15.4202 -15.3998 -15.3998 -15.3856 -15.3856 -15.3600 -15.3600 -15.3527 -15.3527 -15.3334 -15.3334 -15.2655 -15.2655 -15.2558 -15.2558 -14.9426 -14.9426 -14.9311 -14.9311 -14.8030 -14.8030 -14.7979 -14.7979 -14.5484 -14.5484 -14.5467 -14.5467 -0.6572 -0.6572 0.1410 0.1410 5.2682 5.2682 5.8915 5.8915 6.7143 6.7143 7.3407 7.3407 7.7492 7.7492 7.8124 7.8124 8.3470 8.3470 8.5776 8.5776 8.8276 8.8276 9.3950 9.3950 9.6023 9.6023 9.6794 9.6794 9.7311 9.7311 9.9238 9.9238 10.3297 10.3297 10.7187 10.7187 10.8207 10.8207 10.8919 10.8919 10.9017 10.9017 11.1417 11.1417 11.3181 11.3181 11.4396 11.4396 11.7156 11.7156 11.7426 11.7426 11.9357 11.9357 11.9553 11.9553 12.0816 12.0816 12.1922 12.1922 12.3140 12.3140 12.3565 12.3565 12.6433 12.6433 12.7916 12.7916 12.8335 12.8335 12.8684 12.8684 13.0603 13.0603 13.4135 13.4135 13.6667 13.6667 13.9212 13.9212 14.3422 14.3422 14.4772 14.4772 14.7408 14.7408 14.8253 14.8253 14.9972 14.9972 15.2186 15.2186 15.3784 15.3784 15.5301 15.5301 15.6574 15.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1493 0.1493 0.0080 0.0080 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5755 ( 11969 PWs) bands (ev): -48.8067 -48.8067 -48.8048 -48.8048 -48.8048 -48.8048 -48.8040 -48.8040 -48.8034 -48.8034 -48.8034 -48.8034 -48.2273 -48.2273 -48.2272 -48.2272 -48.1977 -48.1977 -48.1977 -48.1977 -23.1252 -23.1252 -23.1248 -23.1248 -23.1196 -23.1196 -23.1193 -23.1193 -23.1186 -23.1186 -23.1069 -23.1069 -22.6243 -22.6243 -22.6230 -22.6230 -22.5564 -22.5564 -22.5543 -22.5543 -15.4876 -15.4876 -15.4826 -15.4826 -15.4570 -15.4570 -15.4354 -15.4354 -15.4303 -15.4303 -15.4140 -15.4140 -15.4036 -15.4036 -15.3857 -15.3857 -15.3792 -15.3792 -15.3732 -15.3732 -15.3629 -15.3629 -15.3539 -15.3539 -15.0782 -15.0782 -15.0716 -15.0716 -14.9024 -14.9024 -14.8902 -14.8902 -14.8486 -14.8486 -14.8389 -14.8389 -14.7971 -14.7971 -14.7940 -14.7940 -0.4346 -0.4346 -0.1325 -0.1325 5.8989 5.8989 6.4763 6.4763 6.7923 6.7923 7.1043 7.1043 7.2959 7.2959 7.4330 7.4330 8.4300 8.4300 8.9796 8.9796 9.0012 9.0012 9.0218 9.0218 9.5766 9.5766 9.8157 9.8157 9.9258 9.9258 10.1034 10.1034 10.2911 10.2911 10.4184 10.4184 10.5519 10.5519 10.8049 10.8049 11.0428 11.0428 11.1816 11.1816 11.3680 11.3680 11.5487 11.5487 11.6039 11.6039 11.6439 11.6439 11.8620 11.8620 11.9946 11.9946 12.3159 12.3159 12.3649 12.3649 12.4724 12.4724 12.5629 12.5629 12.6746 12.6746 12.7684 12.7684 12.8325 12.8325 13.0003 13.0003 13.0779 13.0779 13.4263 13.4263 14.0876 14.0876 14.1492 14.1492 14.3172 14.3172 14.3901 14.3901 14.5510 14.5510 14.9137 14.9137 15.0190 15.0190 15.0813 15.0813 15.1647 15.1647 15.3062 15.3062 15.4262 15.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.4929 0.4929 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7680 ev ! total energy = -1323.23692694 Ry Harris-Foulkes estimate = -1323.23692694 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.36993573 Ry hartree contribution = 175.02922531 Ry xc contribution = -442.91055315 Ry ewald contribution = -819.98499559 Ry smearing contrib. (-TS) = -0.00066777 Ry convergence has been achieved in 11 iterations Writing output data file Hf5Al3N.save init_run : 6.82s CPU 7.03s WALL ( 1 calls) electrons : 182.02s CPU 188.54s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 5.95s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 158.11s CPU 162.19s WALL ( 11 calls) sum_band : 20.66s CPU 21.91s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.12s WALL ( 12 calls) newd : 3.20s CPU 4.46s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.50s WALL ( 276 calls) cegterg : 150.05s CPU 154.02s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.75s CPU 2.73s WALL ( 132 calls) addusdens : 1.51s CPU 2.64s WALL ( 11 calls) Called by *egterg: h_psi : 85.22s CPU 86.12s WALL ( 653 calls) s_psi : 14.94s CPU 14.96s WALL ( 653 calls) g_psi : 0.18s CPU 0.17s WALL ( 509 calls) cdiaghg : 36.79s CPU 37.34s WALL ( 641 calls) cegterg:over : 6.94s CPU 6.90s WALL ( 509 calls) cegterg:upda : 5.89s CPU 5.88s WALL ( 509 calls) cegterg:last : 2.15s CPU 2.15s WALL ( 132 calls) cdiaghg:chol : 2.36s CPU 2.46s WALL ( 641 calls) cdiaghg:inve : 1.93s CPU 1.93s WALL ( 641 calls) cdiaghg:para : 3.36s CPU 3.48s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 60.77s CPU 61.38s WALL ( 653 calls) h_psi:vnl : 24.06s CPU 24.31s WALL ( 653 calls) add_vuspsi : 12.95s CPU 13.16s WALL ( 653 calls) General routines calbec : 15.06s CPU 15.11s WALL ( 785 calls) fft : 0.25s CPU 0.27s WALL ( 356 calls) ffts : 0.04s CPU 0.04s WALL ( 92 calls) fftw : 66.77s CPU 67.53s WALL ( 306520 calls) interpolate : 0.11s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 19.88s CPU 20.07s WALL ( 306968 calls) PWSCF : 3m14.54s CPU 3m25.51s WALL This run was terminated on: 19:18:30 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=