Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 113 94 25 7010 5264 733 Max 114 95 26 7014 5289 737 Sum 4085 3393 905 252435 189899 26467 bravais-lattice index = 14 lattice parameter (alat) = 10.4313 a.u. unit-cell volume = 2563.4893 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 67.0000 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)= 10.431287 celldm(2)= 1.460145 celldm(3)= 1.550725 celldm(4)= 0.071497 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 1.460145 0.000000 ) a(3) = ( 0.000000 0.110873 1.546756 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.684864 -0.049092 ) b(3) = ( 0.000000 0.000000 0.646514 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] 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 ) ( 0.0554364 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7733780 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0554364 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7733780 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2155048), wk = 0.0444444 k( 3) = ( 0.0000000 0.2282878 -0.0163639), wk = 0.0444444 k( 4) = ( 0.0000000 0.2282878 0.1991409), wk = 0.0444444 k( 5) = ( 0.0000000 0.2282878 -0.2318687), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.2155048), wk = 0.0888889 k( 8) = ( 0.2000000 0.2282878 -0.0163639), wk = 0.0888889 k( 9) = ( 0.2000000 0.2282878 0.1991409), wk = 0.0888889 k( 10) = ( 0.2000000 0.2282878 -0.2318687), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.2155048), wk = 0.0888889 k( 13) = ( 0.4000000 0.2282878 -0.0163639), wk = 0.0888889 k( 14) = ( 0.4000000 0.2282878 0.1991409), wk = 0.0888889 k( 15) = ( 0.4000000 0.2282878 -0.2318687), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 252435 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 189899 G-vectors FFT dimensions: ( 60, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.14 Mb ( 1342, 202) NL pseudopotentials 4.26 Mb ( 671, 416) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 7012) G-vector shells 0.05 Mb ( 6725) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.55 Mb ( 1342, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 2.56 Mb ( 416, 2, 202) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 167.97250, renormalised to 168.00000 Starting wfc are 200 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 12.4 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 44.2 secs total energy = -1248.41168966 Ry Harris-Foulkes estimate = -1251.25076525 Ry estimated scf accuracy < 3.71756847 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.7 total cpu time spent up to now is 80.7 secs total energy = -1248.95209346 Ry Harris-Foulkes estimate = -1251.43042991 Ry estimated scf accuracy < 5.35020762 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 2.3 total cpu time spent up to now is 109.9 secs total energy = -1250.10271401 Ry Harris-Foulkes estimate = -1250.13804334 Ry estimated scf accuracy < 0.07792878 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 5.3 negative rho (up, down): 2.970E-06 0.000E+00 total cpu time spent up to now is 149.7 secs total energy = -1250.11834811 Ry Harris-Foulkes estimate = -1250.13229715 Ry estimated scf accuracy < 0.03237966 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 2.7 negative rho (up, down): 4.602E-04 0.000E+00 total cpu time spent up to now is 178.8 secs total energy = -1250.12566082 Ry Harris-Foulkes estimate = -1250.12611920 Ry estimated scf accuracy < 0.00190423 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 6.3 negative rho (up, down): 1.614E-03 0.000E+00 total cpu time spent up to now is 219.2 secs total energy = -1250.12651763 Ry Harris-Foulkes estimate = -1250.12620801 Ry estimated scf accuracy < 0.00031600 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.0 negative rho (up, down): 4.345E-03 0.000E+00 total cpu time spent up to now is 249.9 secs total energy = -1250.12718282 Ry Harris-Foulkes estimate = -1250.12670938 Ry estimated scf accuracy < 0.00018966 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.0 negative rho (up, down): 1.037E-03 0.000E+00 total cpu time spent up to now is 280.4 secs total energy = -1250.12609516 Ry Harris-Foulkes estimate = -1250.12739208 Ry estimated scf accuracy < 0.00017197 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.7 total cpu time spent up to now is 313.7 secs total energy = -1250.11545469 Ry Harris-Foulkes estimate = -1250.12646993 Ry estimated scf accuracy < 0.00013326 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-08, avg # of iterations = 3.0 negative rho (up, down): 3.088E-04 0.000E+00 total cpu time spent up to now is 356.1 secs total energy = -1250.12148099 Ry Harris-Foulkes estimate = -1250.12308628 Ry estimated scf accuracy < 0.00009509 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-08, avg # of iterations = 3.0 total cpu time spent up to now is 394.7 secs total energy = -1250.12239512 Ry Harris-Foulkes estimate = -1250.12224500 Ry estimated scf accuracy < 0.00009175 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 429.3 secs total energy = -1250.12220369 Ry Harris-Foulkes estimate = -1250.12273631 Ry estimated scf accuracy < 0.00010151 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 2.4 total cpu time spent up to now is 461.4 secs total energy = -1250.12270536 Ry Harris-Foulkes estimate = -1250.12235255 Ry estimated scf accuracy < 0.00011005 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 2.9 total cpu time spent up to now is 495.7 secs total energy = -1250.12327153 Ry Harris-Foulkes estimate = -1250.12299759 Ry estimated scf accuracy < 0.00013007 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 526.2 secs total energy = -1250.12193132 Ry Harris-Foulkes estimate = -1250.12335880 Ry estimated scf accuracy < 0.00013216 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 3.0 negative rho (up, down): 7.186E-03 0.000E+00 total cpu time spent up to now is 564.6 secs total energy = -1250.11905380 Ry Harris-Foulkes estimate = -1250.12248705 Ry estimated scf accuracy < 0.00012833 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 3.0 negative rho (up, down): 3.128E-02 0.000E+00 total cpu time spent up to now is 605.5 secs total energy = -1250.11759180 Ry Harris-Foulkes estimate = -1250.12105171 Ry estimated scf accuracy < 0.00011572 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 647.6 secs total energy = -1250.10493420 Ry Harris-Foulkes estimate = -1250.12028800 Ry estimated scf accuracy < 0.00004276 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 4.0 negative rho (up, down): 2.312E-05 0.000E+00 total cpu time spent up to now is 699.6 secs total energy = -1250.12422688 Ry Harris-Foulkes estimate = -1250.12388474 Ry estimated scf accuracy < 0.00008679 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 negative rho (up, down): 3.248E-04 0.000E+00 total cpu time spent up to now is 738.1 secs total energy = -1250.12414564 Ry Harris-Foulkes estimate = -1250.12469655 Ry estimated scf accuracy < 0.00009091 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 negative rho (up, down): 7.211E-04 0.000E+00 total cpu time spent up to now is 775.8 secs total energy = -1250.12316556 Ry Harris-Foulkes estimate = -1250.12440866 Ry estimated scf accuracy < 0.00008870 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 816.1 secs total energy = -1250.12312027 Ry Harris-Foulkes estimate = -1250.12369172 Ry estimated scf accuracy < 0.00008854 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 negative rho (up, down): 1.021E-02 0.000E+00 total cpu time spent up to now is 857.0 secs total energy = -1250.11673661 Ry Harris-Foulkes estimate = -1250.12380923 Ry estimated scf accuracy < 0.00009391 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 negative rho (up, down): 1.969E-02 0.000E+00 total cpu time spent up to now is 901.0 secs total energy = -1250.12139083 Ry Harris-Foulkes estimate = -1250.12184214 Ry estimated scf accuracy < 0.00006416 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 negative rho (up, down): 5.371E-02 0.000E+00 total cpu time spent up to now is 938.7 secs total energy = -1250.11906869 Ry Harris-Foulkes estimate = -1250.12167865 Ry estimated scf accuracy < 0.00004506 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.1 negative rho (up, down): 4.231E-02 0.000E+00 total cpu time spent up to now is 982.6 secs total energy = -1250.12091363 Ry Harris-Foulkes estimate = -1250.12176953 Ry estimated scf accuracy < 0.00006642 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 negative rho (up, down): 1.881E-02 0.000E+00 total cpu time spent up to now is 1025.4 secs total energy = -1250.11609044 Ry Harris-Foulkes estimate = -1250.12183128 Ry estimated scf accuracy < 0.00003694 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 4.0 negative rho (up, down): 7.657E-02 0.000E+00 total cpu time spent up to now is 1076.2 secs total energy = -1250.11911481 Ry Harris-Foulkes estimate = -1250.12354325 Ry estimated scf accuracy < 0.00006951 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.7 negative rho (up, down): 1.211E-02 0.000E+00 total cpu time spent up to now is 1123.8 secs total energy = -1250.11137372 Ry Harris-Foulkes estimate = -1250.12362818 Ry estimated scf accuracy < 0.00010072 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 4.0 negative rho (up, down): 5.711E-02 0.000E+00 total cpu time spent up to now is 1176.5 secs total energy = -1250.11173044 Ry Harris-Foulkes estimate = -1250.12168419 Ry estimated scf accuracy < 0.00004182 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 4.0 negative rho (up, down): 4.506E-02 0.000E+00 total cpu time spent up to now is 1228.4 secs total energy = -1250.12034697 Ry Harris-Foulkes estimate = -1250.12099236 Ry estimated scf accuracy < 0.00013223 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.0 negative rho (up, down): 4.418E-02 0.000E+00 total cpu time spent up to now is 1267.5 secs total energy = -1250.12042371 Ry Harris-Foulkes estimate = -1250.12067939 Ry estimated scf accuracy < 0.00005568 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.0 negative rho (up, down): 3.216E-02 0.000E+00 total cpu time spent up to now is 1304.9 secs total energy = -1250.11980784 Ry Harris-Foulkes estimate = -1250.12050697 Ry estimated scf accuracy < 0.00005232 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.0 negative rho (up, down): 2.341E-02 0.000E+00 total cpu time spent up to now is 1345.1 secs total energy = -1250.12009355 Ry Harris-Foulkes estimate = -1250.12022717 Ry estimated scf accuracy < 0.00002468 Ry iteration # 35 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 3.179E-02 0.000E+00 total cpu time spent up to now is 1383.3 secs total energy = -1250.11998644 Ry Harris-Foulkes estimate = -1250.12032070 Ry estimated scf accuracy < 0.00002624 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 1.800E-02 0.000E+00 total cpu time spent up to now is 1421.4 secs total energy = -1250.11978910 Ry Harris-Foulkes estimate = -1250.12019191 Ry estimated scf accuracy < 0.00003345 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 2.115E-02 0.000E+00 total cpu time spent up to now is 1465.1 secs total energy = -1250.12014844 Ry Harris-Foulkes estimate = -1250.12061309 Ry estimated scf accuracy < 0.00002863 Ry iteration # 38 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 5.122E-02 0.000E+00 total cpu time spent up to now is 1505.1 secs total energy = -1250.11771751 Ry Harris-Foulkes estimate = -1250.12034219 Ry estimated scf accuracy < 0.00003032 Ry iteration # 39 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.0 negative rho (up, down): 1.855E-01 0.000E+00 total cpu time spent up to now is 1555.4 secs total energy = -1250.10357684 Ry Harris-Foulkes estimate = -1250.12138759 Ry estimated scf accuracy < 0.00009169 Ry iteration # 40 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 5.6 negative rho (up, down): 1.721E-03 0.000E+00 total cpu time spent up to now is 1613.6 secs total energy = -1250.00283039 Ry Harris-Foulkes estimate = -1250.13884978 Ry estimated scf accuracy < 0.01037974 Ry iteration # 41 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 5.1 negative rho (up, down): 8.162E-04 0.000E+00 total cpu time spent up to now is 1671.1 secs total energy = -1250.12064487 Ry Harris-Foulkes estimate = -1250.12156317 Ry estimated scf accuracy < 0.00008434 Ry iteration # 42 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.7 negative rho (up, down): 1.633E-03 0.000E+00 total cpu time spent up to now is 1718.4 secs total energy = -1250.12342736 Ry Harris-Foulkes estimate = -1250.12329245 Ry estimated scf accuracy < 0.00010905 Ry iteration # 43 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 2.484E-03 0.000E+00 total cpu time spent up to now is 1753.6 secs total energy = -1250.12138411 Ry Harris-Foulkes estimate = -1250.12350097 Ry estimated scf accuracy < 0.00011493 Ry iteration # 44 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 6.959E-03 0.000E+00 total cpu time spent up to now is 1796.5 secs total energy = -1250.12171225 Ry Harris-Foulkes estimate = -1250.12239453 Ry estimated scf accuracy < 0.00010444 Ry iteration # 45 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 7.202E-03 0.000E+00 total cpu time spent up to now is 1833.8 secs total energy = -1250.11914830 Ry Harris-Foulkes estimate = -1250.12189619 Ry estimated scf accuracy < 0.00010872 Ry iteration # 46 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.0 negative rho (up, down): 1.556E-02 0.000E+00 total cpu time spent up to now is 1882.6 secs total energy = -1250.11981921 Ry Harris-Foulkes estimate = -1250.12101078 Ry estimated scf accuracy < 0.00007811 Ry iteration # 47 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 2.922E-02 0.000E+00 total cpu time spent up to now is 1924.1 secs total energy = -1250.11866803 Ry Harris-Foulkes estimate = -1250.12040695 Ry estimated scf accuracy < 0.00005931 Ry iteration # 48 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.9 negative rho (up, down): 6.013E-01 0.000E+00 total cpu time spent up to now is 1972.0 secs total energy = -1249.96746647 Ry Harris-Foulkes estimate = -1250.12009506 Ry estimated scf accuracy < 0.00003619 Ry iteration # 49 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 8.0 negative rho (up, down): 3.604E-01 0.000E+00 total cpu time spent up to now is 2058.1 secs total energy = -1240.23949299 Ry Harris-Foulkes estimate = -1255.44540904 Ry estimated scf accuracy < 619.12932137 Ry iteration # 50 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 12.1 negative rho (up, down): 9.885E-02 0.000E+00 total cpu time spent up to now is 2144.0 secs total energy = -1249.68220235 Ry Harris-Foulkes estimate = -1249.94114620 Ry estimated scf accuracy < 0.45413381 Ry iteration # 51 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 13.4 negative rho (up, down): 1.292E-01 0.000E+00 total cpu time spent up to now is 2241.9 secs total energy = -1250.11029133 Ry Harris-Foulkes estimate = -1250.02569805 Ry estimated scf accuracy < 0.00170881 Ry iteration # 52 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 5.5 negative rho (up, down): 1.017E-01 0.000E+00 total cpu time spent up to now is 2298.1 secs total energy = -1250.12112715 Ry Harris-Foulkes estimate = -1250.11267118 Ry estimated scf accuracy < 0.00285928 Ry iteration # 53 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 5.0 negative rho (up, down): 1.700E-01 0.000E+00 total cpu time spent up to now is 2354.4 secs total energy = -1250.12867024 Ry Harris-Foulkes estimate = -1250.12275525 Ry estimated scf accuracy < 0.00108930 Ry iteration # 54 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.3 negative rho (up, down): 8.638E-02 0.000E+00 total cpu time spent up to now is 2407.6 secs total energy = -1250.11025440 Ry Harris-Foulkes estimate = -1250.13574243 Ry estimated scf accuracy < 0.00703505 Ry iteration # 55 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.3 negative rho (up, down): 1.465E-01 0.000E+00 total cpu time spent up to now is 2461.9 secs total energy = -1250.12586557 Ry Harris-Foulkes estimate = -1250.12325193 Ry estimated scf accuracy < 0.00059210 Ry iteration # 56 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.0 negative rho (up, down): 4.315E-02 0.000E+00 total cpu time spent up to now is 2514.5 secs total energy = -1250.09763998 Ry Harris-Foulkes estimate = -1250.13128094 Ry estimated scf accuracy < 0.00389633 Ry iteration # 57 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.5 negative rho (up, down): 2.905E-02 0.000E+00 total cpu time spent up to now is 2569.7 secs total energy = -1250.11972324 Ry Harris-Foulkes estimate = -1250.12063435 Ry estimated scf accuracy < 0.00006372 Ry iteration # 58 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.5 negative rho (up, down): 5.486E-02 0.000E+00 total cpu time spent up to now is 2613.8 secs total energy = -1250.11923558 Ry Harris-Foulkes estimate = -1250.12040643 Ry estimated scf accuracy < 0.00005704 Ry iteration # 59 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.0 negative rho (up, down): 6.801E-02 0.000E+00 total cpu time spent up to now is 2663.7 secs total energy = -1250.12158061 Ry Harris-Foulkes estimate = -1250.12120526 Ry estimated scf accuracy < 0.00010569 Ry iteration # 60 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 8.068E-02 0.000E+00 total cpu time spent up to now is 2704.6 secs total energy = -1250.12258798 Ry Harris-Foulkes estimate = -1250.12195196 Ry estimated scf accuracy < 0.00023337 Ry iteration # 61 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 7.923E-02 0.000E+00 total cpu time spent up to now is 2745.7 secs total energy = -1250.12281096 Ry Harris-Foulkes estimate = -1250.12291211 Ry estimated scf accuracy < 0.00043206 Ry iteration # 62 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 6.679E-02 0.000E+00 total cpu time spent up to now is 2780.2 secs total energy = -1250.12171952 Ry Harris-Foulkes estimate = -1250.12283683 Ry estimated scf accuracy < 0.00041823 Ry iteration # 63 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 6.511E-02 0.000E+00 total cpu time spent up to now is 2820.2 secs total energy = -1250.12188962 Ry Harris-Foulkes estimate = -1250.12199786 Ry estimated scf accuracy < 0.00022387 Ry iteration # 64 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.0 negative rho (up, down): 5.834E-02 0.000E+00 total cpu time spent up to now is 2849.3 secs total energy = -1250.12132256 Ry Harris-Foulkes estimate = -1250.12189612 Ry estimated scf accuracy < 0.00020395 Ry iteration # 65 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 4.920E-02 0.000E+00 total cpu time spent up to now is 2890.4 secs total energy = -1250.12084030 Ry Harris-Foulkes estimate = -1250.12150932 Ry estimated scf accuracy < 0.00013417 Ry iteration # 66 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.7 negative rho (up, down): 5.483E-02 0.000E+00 total cpu time spent up to now is 2936.2 secs total energy = -1250.12117938 Ry Harris-Foulkes estimate = -1250.12117983 Ry estimated scf accuracy < 0.00008080 Ry iteration # 67 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 4.106E-02 0.000E+00 total cpu time spent up to now is 2976.6 secs total energy = -1250.12035434 Ry Harris-Foulkes estimate = -1250.12134035 Ry estimated scf accuracy < 0.00010682 Ry iteration # 68 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 3.901E-02 0.000E+00 total cpu time spent up to now is 3017.9 secs total energy = -1250.12078000 Ry Harris-Foulkes estimate = -1250.12083408 Ry estimated scf accuracy < 0.00003850 Ry iteration # 69 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.0 negative rho (up, down): 4.073E-02 0.000E+00 total cpu time spent up to now is 3047.6 secs total energy = -1250.12082587 Ry Harris-Foulkes estimate = -1250.12079201 Ry estimated scf accuracy < 0.00003304 Ry iteration # 70 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.0 negative rho (up, down): 5.335E-02 0.000E+00 total cpu time spent up to now is 3076.8 secs total energy = -1250.12090693 Ry Harris-Foulkes estimate = -1250.12083384 Ry estimated scf accuracy < 0.00003743 Ry iteration # 71 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 negative rho (up, down): 3.255E-02 0.000E+00 total cpu time spent up to now is 3117.8 secs total energy = -1250.11949548 Ry Harris-Foulkes estimate = -1250.12128105 Ry estimated scf accuracy < 0.00009035 Ry iteration # 72 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.7 negative rho (up, down): 3.103E-02 0.000E+00 total cpu time spent up to now is 3164.4 secs total energy = -1250.12070519 Ry Harris-Foulkes estimate = -1250.12068710 Ry estimated scf accuracy < 0.00002452 Ry iteration # 73 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.0 negative rho (up, down): 3.008E-02 0.000E+00 total cpu time spent up to now is 3197.2 secs total energy = -1250.12072391 Ry Harris-Foulkes estimate = -1250.12072237 Ry estimated scf accuracy < 0.00002352 Ry iteration # 74 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.0 negative rho (up, down): 3.290E-02 0.000E+00 total cpu time spent up to now is 3226.6 secs total energy = -1250.12011385 Ry Harris-Foulkes estimate = -1250.12073040 Ry estimated scf accuracy < 0.00002335 Ry iteration # 75 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.0 negative rho (up, down): 3.765E-02 0.000E+00 total cpu time spent up to now is 3269.0 secs total energy = -1250.11965409 Ry Harris-Foulkes estimate = -1250.12050229 Ry estimated scf accuracy < 0.00002242 Ry iteration # 76 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.0 negative rho (up, down): 3.668E-02 0.000E+00 total cpu time spent up to now is 3316.9 secs total energy = -1250.12027243 Ry Harris-Foulkes estimate = -1250.12029828 Ry estimated scf accuracy < 0.00002276 Ry iteration # 77 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 negative rho (up, down): 3.341E-02 0.000E+00 total cpu time spent up to now is 3349.5 secs total energy = -1250.11971272 Ry Harris-Foulkes estimate = -1250.12028905 Ry estimated scf accuracy < 0.00002153 Ry iteration # 78 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.0 negative rho (up, down): 3.437E-02 0.000E+00 total cpu time spent up to now is 3397.4 secs total energy = -1250.12023309 Ry Harris-Foulkes estimate = -1250.12036901 Ry estimated scf accuracy < 0.00002335 Ry iteration # 79 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.0 negative rho (up, down): 4.473E-02 0.000E+00 total cpu time spent up to now is 3438.6 secs total energy = -1250.11998733 Ry Harris-Foulkes estimate = -1250.12050739 Ry estimated scf accuracy < 0.00002165 Ry iteration # 80 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.0 negative rho (up, down): 3.824E-02 0.000E+00 total cpu time spent up to now is 3488.8 secs total energy = -1250.12072090 Ry Harris-Foulkes estimate = -1250.12087454 Ry estimated scf accuracy < 0.00002822 Ry iteration # 81 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.0 negative rho (up, down): 4.607E-02 0.000E+00 total cpu time spent up to now is 3525.7 secs total energy = -1250.12070301 Ry Harris-Foulkes estimate = -1250.12080521 Ry estimated scf accuracy < 0.00002529 Ry iteration # 82 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.0 negative rho (up, down): 4.888E-02 0.000E+00 total cpu time spent up to now is 3571.7 secs total energy = -1250.12015987 Ry Harris-Foulkes estimate = -1250.12108258 Ry estimated scf accuracy < 0.00003972 Ry iteration # 83 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.0 negative rho (up, down): 5.967E-02 0.000E+00 total cpu time spent up to now is 3621.1 secs total energy = -1250.12010600 Ry Harris-Foulkes estimate = -1250.12092833 Ry estimated scf accuracy < 0.00003384 Ry iteration # 84 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.0 negative rho (up, down): 6.377E-02 0.000E+00 total cpu time spent up to now is 3670.4 secs total energy = -1250.11434491 Ry Harris-Foulkes estimate = -1250.12084900 Ry estimated scf accuracy < 0.00005547 Ry iteration # 85 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.0 negative rho (up, down): 4.955E-02 0.000E+00 total cpu time spent up to now is 3724.2 secs total energy = -1250.11824353 Ry Harris-Foulkes estimate = -1250.11976604 Ry estimated scf accuracy < 0.00004711 Ry iteration # 86 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.0 negative rho (up, down): 6.833E-02 0.000E+00 total cpu time spent up to now is 3774.6 secs total energy = -1250.11819256 Ry Harris-Foulkes estimate = -1250.11933811 Ry estimated scf accuracy < 0.00001515 Ry iteration # 87 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 4.0 negative rho (up, down): 4.471E-02 0.000E+00 total cpu time spent up to now is 3825.5 secs total energy = -1250.11830342 Ry Harris-Foulkes estimate = -1250.11908577 Ry estimated scf accuracy < 0.00001422 Ry iteration # 88 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-09, avg # of iterations = 3.0 negative rho (up, down): 6.811E-02 0.000E+00 total cpu time spent up to now is 3869.4 secs total energy = -1250.11783590 Ry Harris-Foulkes estimate = -1250.11921844 Ry estimated scf accuracy < 0.00002730 Ry iteration # 89 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-09, avg # of iterations = 4.0 negative rho (up, down): 7.507E-02 0.000E+00 total cpu time spent up to now is 3920.4 secs total energy = -1250.11804544 Ry Harris-Foulkes estimate = -1250.11884815 Ry estimated scf accuracy < 0.00000491 Ry iteration # 90 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 4.0 negative rho (up, down): 6.932E-02 0.000E+00 total cpu time spent up to now is 3972.0 secs total energy = -1250.11880694 Ry Harris-Foulkes estimate = -1250.11880918 Ry estimated scf accuracy < 0.00000660 Ry iteration # 91 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.0 negative rho (up, down): 8.747E-02 0.000E+00 total cpu time spent up to now is 4012.2 secs total energy = -1250.11840419 Ry Harris-Foulkes estimate = -1250.11885152 Ry estimated scf accuracy < 0.00001238 Ry iteration # 92 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 4.0 negative rho (up, down): 8.209E-02 0.000E+00 total cpu time spent up to now is 4061.1 secs total energy = -1250.11866161 Ry Harris-Foulkes estimate = -1250.11880932 Ry estimated scf accuracy < 0.00000157 Ry iteration # 93 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-10, avg # of iterations = 4.0 negative rho (up, down): 8.136E-02 0.000E+00 total cpu time spent up to now is 4111.0 secs total energy = -1250.11874385 Ry Harris-Foulkes estimate = -1250.11877796 Ry estimated scf accuracy < 0.00000048 Ry iteration # 94 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 4.0 negative rho (up, down): 8.191E-02 0.000E+00 total cpu time spent up to now is 4161.5 secs total energy = -1250.11876753 Ry Harris-Foulkes estimate = -1250.11877156 Ry estimated scf accuracy < 0.00000009 Ry iteration # 95 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 4.0 negative rho (up, down): 8.111E-02 0.000E+00 total cpu time spent up to now is 4209.3 secs total energy = -1250.11877023 Ry Harris-Foulkes estimate = -1250.11877107 Ry estimated scf accuracy < 0.00000002 Ry iteration # 96 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 4.0 negative rho (up, down): 7.774E-02 0.000E+00 total cpu time spent up to now is 4257.0 secs total energy = -1250.11874647 Ry Harris-Foulkes estimate = -1250.11877131 Ry estimated scf accuracy < 0.00000004 Ry iteration # 97 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 4.4 negative rho (up, down): 8.202E-02 0.000E+00 total cpu time spent up to now is 4308.8 secs total energy = -1250.11873175 Ry Harris-Foulkes estimate = -1250.11877733 Ry estimated scf accuracy < 0.00000048 Ry iteration # 98 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 5.0 negative rho (up, down): 8.202E-02 0.000E+00 total cpu time spent up to now is 4361.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23703 PWs) bands (ev): -46.7947 -46.7947 -46.7945 -46.7945 -46.7941 -46.7941 -46.7940 -46.7940 -20.8749 -20.8749 -20.8464 -20.8464 -20.8424 -20.8424 -20.8248 -20.8248 -20.1651 -20.1651 -20.1593 -20.1593 -20.1424 -20.1424 -20.1188 -20.1188 -19.6990 -19.6990 -19.6758 -19.6758 -19.6260 -19.6260 -19.5531 -19.5531 -19.4668 -19.4668 -19.4491 -19.4491 -19.3917 -19.3917 -19.3883 -19.3883 -18.7826 -18.7826 -18.7728 -18.7728 -18.7478 -18.7478 -18.7413 -18.7413 -18.6285 -18.6285 -18.6282 -18.6282 -18.5995 -18.5995 -18.5939 -18.5939 -18.5868 -18.5868 -18.5769 -18.5769 -18.5069 -18.5069 -18.4929 -18.4929 -6.7047 -6.7047 -6.4255 -6.4255 -6.2914 -6.2914 -6.0557 -6.0557 -3.3617 -3.3617 -3.2288 -3.2288 -3.1345 -3.1345 -3.1052 -3.1052 -2.9788 -2.9788 -2.7293 -2.7293 -2.6515 -2.6515 -2.6080 -2.6080 -2.4363 -2.4363 -2.3440 -2.3440 -2.3170 -2.3170 -2.1141 -2.1141 -2.0481 -2.0481 -2.0115 -2.0115 -1.8488 -1.8488 -1.8302 -1.8302 -1.7780 -1.7780 -1.6500 -1.6500 -1.5372 -1.5372 -1.4545 -1.4545 -1.4221 -1.4221 -1.2896 -1.2896 -1.1665 -1.1665 -1.1206 -1.1206 -1.0917 -1.0917 -1.0394 -1.0394 -0.9246 -0.9246 -0.8596 -0.8596 -0.8531 -0.8531 -0.7055 -0.7055 -0.5828 -0.5828 -0.5417 -0.5417 -0.5078 -0.5078 -0.4866 -0.4866 -0.4221 -0.4221 -0.4154 -0.4154 -0.3965 -0.3965 -0.3800 -0.3800 -0.3214 -0.3214 -0.2820 -0.2820 -0.2798 -0.2798 -0.2427 -0.2427 -0.1986 -0.1986 -0.1249 -0.1249 0.4415 0.4415 1.0896 1.0896 1.4765 1.4765 1.7782 1.7782 6.0454 6.0454 6.3233 6.3233 6.9216 6.9216 7.0544 7.0544 7.2989 7.2989 7.6751 7.6751 7.8468 7.8468 7.8867 7.8867 8.1098 8.1098 8.1811 8.1811 8.5910 8.5910 8.9016 8.9016 9.4080 9.4080 10.8572 10.8572 11.1790 11.1790 11.3755 11.3755 11.6707 11.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2155 ( 23732 PWs) bands (ev): -46.7947 -46.7947 -46.7946 -46.7946 -46.7941 -46.7941 -46.7940 -46.7940 -20.8671 -20.8671 -20.8510 -20.8510 -20.8409 -20.8409 -20.8301 -20.8301 -20.1574 -20.1574 -20.1508 -20.1508 -20.1468 -20.1468 -20.1293 -20.1293 -19.6820 -19.6820 -19.6510 -19.6510 -19.6458 -19.6458 -19.5916 -19.5916 -19.4572 -19.4572 -19.4503 -19.4503 -19.3908 -19.3908 -19.3891 -19.3891 -18.7764 -18.7764 -18.7713 -18.7713 -18.7465 -18.7465 -18.7429 -18.7429 -18.6281 -18.6281 -18.6273 -18.6273 -18.5929 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7.5452 7.6885 7.6885 7.8936 7.8936 8.0236 8.0236 8.1454 8.1454 8.4764 8.4764 8.7562 8.7562 9.9009 9.9009 10.4524 10.4524 11.3545 11.3545 11.5714 11.5714 11.7901 11.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2283-0.0164 ( 23738 PWs) bands (ev): -46.7947 -46.7947 -46.7945 -46.7945 -46.7941 -46.7941 -46.7940 -46.7940 -20.8806 -20.8806 -20.8518 -20.8518 -20.8426 -20.8426 -20.8173 -20.8173 -20.1694 -20.1694 -20.1472 -20.1472 -20.1378 -20.1378 -20.1154 -20.1154 -19.7203 -19.7203 -19.6527 -19.6527 -19.6129 -19.6129 -19.5689 -19.5689 -19.4518 -19.4518 -19.4404 -19.4404 -19.4136 -19.4136 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-0.1395 0.6704 0.6704 1.1526 1.1526 1.3810 1.3810 1.7427 1.7427 6.0430 6.0430 6.3624 6.3624 6.8280 6.8280 6.9261 6.9261 7.2861 7.2861 7.6127 7.6127 7.7539 7.7539 8.0201 8.0201 8.1089 8.1089 8.2992 8.2992 8.5490 8.5490 8.8668 8.8668 9.9743 9.9743 10.7557 10.7557 11.0090 11.0090 11.2373 11.2373 11.7076 11.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2283 0.1991 ( 23756 PWs) bands (ev): -46.7947 -46.7947 -46.7946 -46.7946 -46.7941 -46.7941 -46.7940 -46.7940 -20.8745 -20.8745 -20.8582 -20.8582 -20.8356 -20.8356 -20.8248 -20.8248 -20.1598 -20.1598 -20.1477 -20.1477 -20.1402 -20.1402 -20.1204 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-0.4769 -0.3859 -0.3859 -0.3811 -0.3811 -0.3043 -0.3043 -0.2962 -0.2962 -0.2435 -0.2435 -0.2275 -0.2275 -0.2111 -0.2111 -0.1779 -0.1779 0.7562 0.7562 1.0265 1.0265 1.4920 1.4920 1.6683 1.6683 6.2127 6.2127 6.4983 6.4983 6.7914 6.7914 7.0778 7.0778 7.2155 7.2155 7.4961 7.4961 7.7510 7.7510 7.8529 7.8529 7.9276 7.9276 8.0631 8.0631 8.4355 8.4355 8.9817 8.9817 10.4026 10.4026 10.4531 10.4531 11.4503 11.4503 11.5095 11.5095 11.6324 11.6324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2283-0.2319 ( 23791 PWs) bands (ev): -46.7947 -46.7947 -46.7946 -46.7946 -46.7941 -46.7941 -46.7940 -46.7940 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-0.9269 -0.9269 -0.7589 -0.7589 -0.7318 -0.7318 -0.6533 -0.6533 -0.5686 -0.5686 -0.5473 -0.5473 -0.5342 -0.5342 -0.4838 -0.4838 -0.4672 -0.4672 -0.3971 -0.3971 -0.3930 -0.3930 -0.3369 -0.3369 -0.2979 -0.2979 -0.2614 -0.2614 -0.2328 -0.2328 -0.1802 -0.1802 -0.1570 -0.1570 0.8159 0.8159 1.0212 1.0212 1.4751 1.4751 1.6595 1.6595 6.2329 6.2329 6.5159 6.5159 6.7414 6.7414 7.0391 7.0391 7.1918 7.1918 7.5338 7.5338 7.6650 7.6650 7.8879 7.8879 7.9349 7.9349 8.1989 8.1989 8.5510 8.5510 8.8258 8.8258 10.1443 10.1443 10.7763 10.7763 11.4327 11.4327 11.4955 11.4955 11.5294 11.5294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 23725 PWs) bands (ev): -46.7947 -46.7947 -46.7945 -46.7945 -46.7942 -46.7942 -46.7940 -46.7940 -20.8715 -20.8715 -20.8485 -20.8485 -20.8363 -20.8363 -20.8220 -20.8220 -20.1572 -20.1572 -20.1514 -20.1514 -20.1378 -20.1378 -20.1192 -20.1192 -19.6938 -19.6938 -19.6808 -19.6808 -19.6275 -19.6275 -19.5675 -19.5675 -19.4669 -19.4669 -19.4407 -19.4407 -19.4059 -19.4059 -19.3990 -19.3990 -18.7865 -18.7865 -18.7713 -18.7713 -18.7585 -18.7585 -18.7390 -18.7390 -18.6331 -18.6331 -18.6229 -18.6229 -18.6013 -18.6013 -18.5981 -18.5981 -18.5853 -18.5853 -18.5774 -18.5774 -18.5026 -18.5026 -18.4902 -18.4902 -6.6607 -6.6607 -6.3738 -6.3738 -6.3267 -6.3267 -6.0726 -6.0726 -3.3334 -3.3334 -3.1997 -3.1997 -3.1276 -3.1276 -3.0436 -3.0436 -2.9662 -2.9662 -2.7759 -2.7759 -2.7196 -2.7196 -2.5707 -2.5707 -2.4090 -2.4090 -2.3723 -2.3723 -2.2330 -2.2330 -2.1844 -2.1844 -2.0440 -2.0440 -1.9100 -1.9100 -1.8895 -1.8895 -1.7780 -1.7780 -1.7617 -1.7617 -1.6077 -1.6077 -1.5308 -1.5308 -1.4705 -1.4705 -1.3649 -1.3649 -1.3527 -1.3527 -1.3195 -1.3195 -1.2246 -1.2246 -1.0756 -1.0756 -1.0032 -1.0032 -0.9211 -0.9211 -0.8575 -0.8575 -0.8345 -0.8345 -0.7020 -0.7020 -0.6579 -0.6579 -0.6031 -0.6031 -0.5666 -0.5666 -0.5479 -0.5479 -0.5032 -0.5032 -0.4547 -0.4547 -0.3789 -0.3789 -0.3605 -0.3605 -0.3451 -0.3451 -0.2781 -0.2781 -0.2582 -0.2582 -0.2182 -0.2182 -0.1952 -0.1952 -0.1392 -0.1392 0.6445 0.6445 1.1648 1.1648 1.4237 1.4237 1.7182 1.7182 6.1353 6.1353 6.2678 6.2678 6.8058 6.8058 7.0428 7.0428 7.2762 7.2762 7.6379 7.6379 7.7327 7.7327 7.8986 7.8986 8.0383 8.0383 8.1854 8.1854 8.7466 8.7466 8.9269 8.9269 9.8793 9.8793 10.8576 10.8576 11.1930 11.1930 11.5456 11.5456 11.7160 11.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2155 ( 23756 PWs) bands (ev): -46.7946 -46.7946 -46.7945 -46.7945 -46.7941 -46.7941 -46.7941 -46.7941 -20.8632 -20.8632 -20.8464 -20.8464 -20.8410 -20.8410 -20.8285 -20.8285 -20.1510 -20.1510 -20.1439 -20.1439 -20.1415 -20.1415 -20.1271 -20.1271 -19.6810 -19.6810 -19.6599 -19.6599 -19.6420 -19.6420 -19.5996 -19.5996 -19.4576 -19.4576 -19.4456 -19.4456 -19.4046 -19.4046 -19.4013 -19.4013 -18.7787 -18.7787 -18.7703 -18.7703 -18.7576 -18.7576 -18.7405 -18.7405 -18.6311 -18.6311 -18.6204 -18.6204 -18.5986 -18.5986 -18.5949 -18.5949 -18.5700 -18.5700 -18.5587 -18.5587 -18.5248 -18.5248 -18.5128 -18.5128 -6.5932 -6.5932 -6.4500 -6.4500 -6.2684 -6.2684 -6.1419 -6.1419 -3.2746 -3.2746 -3.2069 -3.2069 -3.0824 -3.0824 -3.0450 -3.0450 -2.9271 -2.9271 -2.7998 -2.7998 -2.7333 -2.7333 -2.6302 -2.6302 -2.4354 -2.4354 -2.3736 -2.3736 -2.3009 -2.3009 -2.2443 -2.2443 -2.0055 -2.0055 -1.9513 -1.9513 -1.8366 -1.8366 -1.7686 -1.7686 -1.7062 -1.7062 -1.5887 -1.5887 -1.5238 -1.5238 -1.4650 -1.4650 -1.3791 -1.3791 -1.3155 -1.3155 -1.2799 -1.2799 -1.2469 -1.2469 -1.0210 -1.0210 -0.9903 -0.9903 -0.8958 -0.8958 -0.8598 -0.8598 -0.8088 -0.8088 -0.7160 -0.7160 -0.6590 -0.6590 -0.6288 -0.6288 -0.6075 -0.6075 -0.5859 -0.5859 -0.5205 -0.5205 -0.4773 -0.4773 -0.4076 -0.4076 -0.3895 -0.3895 -0.3422 -0.3422 -0.3254 -0.3254 -0.2290 -0.2290 -0.1996 -0.1996 -0.1820 -0.1820 -0.1640 -0.1640 0.8062 0.8062 1.0531 1.0531 1.4899 1.4899 1.6385 1.6385 6.3272 6.3272 6.5081 6.5081 6.8251 6.8251 6.9610 6.9610 7.1963 7.1963 7.3346 7.3346 7.7044 7.7044 7.8892 7.8892 8.0030 8.0030 8.1190 8.1190 8.6733 8.6733 8.8538 8.8538 10.1461 10.1461 10.5105 10.5105 11.4949 11.4949 11.6810 11.6810 11.7754 11.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2283-0.0164 ( 23749 PWs) bands (ev): -46.7947 -46.7947 -46.7945 -46.7945 -46.7942 -46.7942 -46.7941 -46.7941 -20.8761 -20.8761 -20.8464 -20.8464 -20.8434 -20.8434 -20.8160 -20.8160 -20.1602 -20.1602 -20.1407 -20.1407 -20.1332 -20.1332 -20.1163 -20.1163 -19.7149 -19.7149 -19.6572 -19.6572 -19.6181 -19.6181 -19.5792 -19.5792 -19.4552 -19.4552 -19.4374 -19.4374 -19.4245 -19.4245 -19.4152 -19.4152 -18.7904 -18.7904 -18.7732 -18.7732 -18.7541 -18.7541 -18.7344 -18.7344 -18.6343 -18.6343 -18.6267 -18.6267 -18.5990 -18.5990 -18.5954 -18.5954 -18.5845 -18.5845 -18.5735 -18.5735 -18.5018 -18.5018 -18.4907 -18.4907 -6.6774 -6.6774 -6.4017 -6.4017 -6.3024 -6.3024 -6.0373 -6.0373 -3.3558 -3.3558 -3.2356 -3.2356 -3.1408 -3.1408 -3.0539 -3.0539 -2.9682 -2.9682 -2.7525 -2.7525 -2.6854 -2.6854 -2.5697 -2.5697 -2.4294 -2.4294 -2.3599 -2.3599 -2.2564 -2.2564 -2.1230 -2.1230 -2.0223 -2.0223 -1.9240 -1.9240 -1.8228 -1.8228 -1.8060 -1.8060 -1.7272 -1.7272 -1.6614 -1.6614 -1.5602 -1.5602 -1.4848 -1.4848 -1.4421 -1.4421 -1.3560 -1.3560 -1.3398 -1.3398 -1.1507 -1.1507 -1.0308 -1.0308 -0.9674 -0.9674 -0.9404 -0.9404 -0.8857 -0.8857 -0.8259 -0.8259 -0.7228 -0.7228 -0.6576 -0.6576 -0.6138 -0.6138 -0.5845 -0.5845 -0.5310 -0.5310 -0.4864 -0.4864 -0.4579 -0.4579 -0.3960 -0.3960 -0.3822 -0.3822 -0.3546 -0.3546 -0.3224 -0.3224 -0.2696 -0.2696 -0.2196 -0.2196 -0.1691 -0.1691 -0.1494 -0.1494 0.8015 0.8015 1.2170 1.2170 1.3538 1.3538 1.6920 1.6920 6.1385 6.1385 6.2243 6.2243 6.6807 6.6807 7.0112 7.0112 7.3673 7.3673 7.5468 7.5468 7.7077 7.7077 7.9565 7.9565 8.0228 8.0228 8.3674 8.3674 8.7011 8.7011 8.9309 8.9309 10.1633 10.1633 10.9190 10.9190 11.0670 11.0670 11.4231 11.4231 11.6206 11.6206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2283 0.1991 ( 23763 PWs) bands (ev): -46.7946 -46.7946 -46.7945 -46.7945 -46.7941 -46.7941 -46.7941 -46.7941 -20.8691 -20.8691 -20.8516 -20.8516 -20.8376 -20.8376 -20.8245 -20.8245 -20.1516 -20.1516 -20.1422 -20.1422 -20.1349 -20.1349 -20.1191 -20.1191 -19.6898 -19.6898 -19.6605 -19.6605 -19.6366 -19.6366 -19.5918 -19.5918 -19.4552 -19.4552 -19.4370 -19.4370 -19.4227 -19.4227 -19.4180 -19.4180 -18.7833 -18.7833 -18.7737 -18.7737 -18.7511 -18.7511 -18.7358 -18.7358 -18.6325 -18.6325 -18.6244 -18.6244 -18.5941 -18.5941 -18.5908 -18.5908 -18.5708 -18.5708 -18.5566 -18.5566 -18.5237 -18.5237 -18.5133 -18.5133 -6.6160 -6.6160 -6.4718 -6.4718 -6.2379 -6.2379 -6.1125 -6.1125 -3.3024 -3.3024 -3.2486 -3.2486 -3.0907 -3.0907 -3.0468 -3.0468 -2.9327 -2.9327 -2.7784 -2.7784 -2.7137 -2.7137 -2.6187 -2.6187 -2.4328 -2.4328 -2.3742 -2.3742 -2.2945 -2.2945 -2.2217 -2.2217 -1.9941 -1.9941 -1.8859 -1.8859 -1.8553 -1.8553 -1.8026 -1.8026 -1.6886 -1.6886 -1.6049 -1.6049 -1.5210 -1.5210 -1.4981 -1.4981 -1.4066 -1.4066 -1.3693 -1.3693 -1.2707 -1.2707 -1.2116 -1.2116 -1.0031 -1.0031 -0.9790 -0.9790 -0.9276 -0.9276 -0.9029 -0.9029 -0.7798 -0.7798 -0.7155 -0.7155 -0.6752 -0.6752 -0.6376 -0.6376 -0.5946 -0.5946 -0.5503 -0.5503 -0.5126 -0.5126 -0.4779 -0.4779 -0.4163 -0.4163 -0.3957 -0.3957 -0.3434 -0.3434 -0.3110 -0.3110 -0.2376 -0.2376 -0.2082 -0.2082 -0.1856 -0.1856 -0.1751 -0.1751 0.8805 0.8805 1.1061 1.1061 1.4546 1.4546 1.6168 1.6168 6.2943 6.2943 6.4698 6.4698 6.7564 6.7564 6.9768 6.9768 7.1502 7.1502 7.3353 7.3353 7.6654 7.6654 7.8074 7.8074 8.1021 8.1021 8.3469 8.3469 8.5101 8.5101 8.9770 8.9770 10.4344 10.4344 10.5133 10.5133 11.5187 11.5187 11.6589 11.6589 11.7587 11.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2283-0.2319 ( 23758 PWs) bands (ev): -46.7946 -46.7946 -46.7945 -46.7945 -46.7941 -46.7941 -46.7941 -46.7941 -20.8676 -20.8676 -20.8531 -20.8531 -20.8394 -20.8394 -20.8227 -20.8227 -20.1544 -20.1544 -20.1375 -20.1375 -20.1316 -20.1316 -20.1246 -20.1246 -19.6988 -19.6988 -19.6449 -19.6449 -19.6266 -19.6266 -19.6103 -19.6103 -19.4464 -19.4464 -19.4429 -19.4429 -19.4259 -19.4259 -19.4156 -19.4156 -18.7830 -18.7830 -18.7741 -18.7741 -18.7509 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6.3113 6.3113 6.4560 6.4560 6.7251 6.7251 6.9553 6.9553 7.1809 7.1809 7.3733 7.3733 7.6412 7.6412 7.8292 7.8292 8.0646 8.0646 8.2988 8.2988 8.6732 8.6732 8.9024 8.9024 10.2387 10.2387 10.7139 10.7139 11.5381 11.5381 11.6972 11.6972 11.7342 11.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 23745 PWs) bands (ev): -46.7945 -46.7945 -46.7943 -46.7943 -46.7943 -46.7943 -46.7942 -46.7942 -20.8632 -20.8632 -20.8545 -20.8545 -20.8246 -20.8246 -20.8192 -20.8192 -20.1423 -20.1423 -20.1377 -20.1377 -20.1312 -20.1312 -20.1226 -20.1226 -19.6839 -19.6839 -19.6818 -19.6818 -19.6240 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-0.3393 -0.2930 -0.2930 -0.2518 -0.2518 -0.1983 -0.1983 -0.1813 -0.1813 -0.1725 -0.1725 0.9818 0.9818 1.2582 1.2582 1.3416 1.3416 1.5507 1.5507 6.2342 6.2342 6.2871 6.2871 6.6563 6.6563 6.7480 6.7480 7.3695 7.3695 7.5890 7.5890 7.7131 7.7131 7.8560 7.8560 8.2614 8.2614 8.4288 8.4288 8.6962 8.6962 8.7844 8.7844 10.4550 10.4550 10.7065 10.7065 11.3188 11.3188 11.3615 11.3615 11.7401 11.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2155 ( 23729 PWs) bands (ev): -46.7945 -46.7945 -46.7944 -46.7944 -46.7943 -46.7943 -46.7942 -46.7942 -20.8542 -20.8542 -20.8466 -20.8466 -20.8338 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2283-0.0164 ( 23718 PWs) bands (ev): -46.7945 -46.7945 -46.7943 -46.7943 -46.7943 -46.7943 -46.7942 -46.7942 -20.8653 -20.8653 -20.8539 -20.8539 -20.8283 -20.8283 -20.8175 -20.8175 -20.1408 -20.1408 -20.1309 -20.1309 -20.1264 -20.1264 -20.1217 -20.1217 -19.6962 -19.6962 -19.6713 -19.6713 -19.6188 -19.6188 -19.6015 -19.6015 -19.4590 -19.4590 -19.4483 -19.4483 -19.4311 -19.4311 -19.4255 -19.4255 -18.7880 -18.7880 -18.7772 -18.7772 -18.7577 -18.7577 -18.7450 -18.7450 -18.6296 -18.6296 -18.6216 -18.6216 -18.6085 -18.6085 -18.6018 -18.6018 -18.5829 -18.5829 -18.5770 -18.5770 -18.4935 -18.4935 -18.4888 -18.4888 -6.5564 -6.5564 -6.4130 -6.4130 -6.2634 -6.2634 -6.1222 -6.1222 -3.2777 -3.2777 -3.2063 -3.2063 -3.1492 -3.1492 -3.0538 -3.0538 -2.8435 -2.8435 -2.7724 -2.7724 -2.6541 -2.6541 -2.5892 -2.5892 -2.4619 -2.4619 -2.4446 -2.4446 -2.2272 -2.2272 -2.1831 -2.1831 -1.9005 -1.9005 -1.8432 -1.8432 -1.8105 -1.8105 -1.7421 -1.7421 -1.6792 -1.6792 -1.6398 -1.6398 -1.5651 -1.5651 -1.5318 -1.5318 -1.4387 -1.4387 -1.4271 -1.4271 -1.3223 -1.3223 -1.2404 -1.2404 -1.0381 -1.0381 -1.0135 -1.0135 -0.9905 -0.9905 -0.9765 -0.9765 -0.8256 -0.8256 -0.8144 -0.8144 -0.7164 -0.7164 -0.6820 -0.6820 -0.6231 -0.6231 -0.6046 -0.6046 -0.4618 -0.4618 -0.4529 -0.4529 -0.4101 -0.4101 -0.3592 -0.3592 -0.3533 -0.3533 -0.3203 -0.3203 -0.2746 -0.2746 -0.2152 -0.2152 -0.1919 -0.1919 -0.1742 -0.1742 1.0452 1.0452 1.2454 1.2454 1.3685 1.3685 1.5478 1.5478 6.1675 6.1675 6.2922 6.2922 6.5745 6.5745 6.6613 6.6613 7.4829 7.4829 7.6165 7.6165 7.7105 7.7105 7.8457 7.8457 8.2436 8.2436 8.6027 8.6027 8.7074 8.7074 8.8844 8.8844 10.2704 10.2704 10.5605 10.5605 11.3900 11.3900 11.4548 11.4548 11.9430 11.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2283 0.1991 ( 23710 PWs) bands (ev): -46.7945 -46.7945 -46.7944 -46.7944 -46.7943 -46.7943 -46.7942 -46.7942 -20.8568 -20.8568 -20.8452 -20.8452 -20.8370 -20.8370 -20.8270 -20.8270 -20.1359 -20.1359 -20.1330 -20.1330 -20.1266 -20.1266 -20.1203 -20.1203 -19.6818 -19.6818 -19.6716 -19.6716 -19.6290 -19.6290 -19.6115 -19.6115 -19.4563 -19.4563 -19.4432 -19.4432 -19.4388 -19.4388 -19.4319 -19.4319 -18.7797 -18.7797 -18.7696 -18.7696 -18.7615 -18.7615 -18.7480 -18.7480 -18.6231 -18.6231 -18.6164 -18.6164 -18.6056 -18.6056 -18.6022 -18.6022 -18.5671 -18.5671 -18.5591 -18.5591 -18.5170 -18.5170 -18.5128 -18.5128 -6.4895 -6.4895 -6.3450 -6.3450 -6.3403 -6.3403 -6.2022 -6.2022 -3.2326 -3.2326 -3.1818 -3.1818 -3.1078 -3.1078 -3.0379 -3.0379 -2.8238 -2.8238 -2.7809 -2.7809 -2.7056 -2.7056 -2.6499 -2.6499 -2.4677 -2.4677 -2.4368 -2.4368 -2.3007 -2.3007 -2.2629 -2.2629 -1.8747 -1.8747 -1.8124 -1.8124 -1.7631 -1.7631 -1.6922 -1.6922 -1.6478 -1.6478 -1.6333 -1.6333 -1.5727 -1.5727 -1.5083 -1.5083 -1.4562 -1.4562 -1.3841 -1.3841 -1.3314 -1.3314 -1.3021 -1.3021 -1.0145 -1.0145 -1.0052 -1.0052 -0.9807 -0.9807 -0.9658 -0.9658 -0.7996 -0.7996 -0.7730 -0.7730 -0.7247 -0.7247 -0.7025 -0.7025 -0.6201 -0.6201 -0.6057 -0.6057 -0.5303 -0.5303 -0.5133 -0.5133 -0.3956 -0.3956 -0.3709 -0.3709 -0.3466 -0.3466 -0.3135 -0.3135 -0.2820 -0.2820 -0.2419 -0.2419 -0.1760 -0.1760 -0.1713 -0.1713 1.1181 1.1181 1.2800 1.2800 1.3281 1.3281 1.4717 1.4717 6.3986 6.3986 6.4892 6.4892 6.6597 6.6597 6.7339 6.7339 7.2457 7.2457 7.3468 7.3468 7.4972 7.4972 7.6232 7.6232 8.4051 8.4051 8.6614 8.6614 8.7433 8.7433 8.8432 8.8432 10.3992 10.3992 10.5599 10.5599 11.0897 11.0897 11.3027 11.3027 12.1738 12.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2283-0.2319 ( 23733 PWs) bands (ev): -46.7945 -46.7945 -46.7944 -46.7944 -46.7943 -46.7943 -46.7942 -46.7942 -20.8562 -20.8562 -20.8456 -20.8456 -20.8379 -20.8379 -20.8263 -20.8263 -20.1380 -20.1380 -20.1279 -20.1279 -20.1261 -20.1261 -20.1239 -20.1239 -19.6862 -19.6862 -19.6651 -19.6651 -19.6243 -19.6243 -19.6182 -19.6182 -19.4548 -19.4548 -19.4492 -19.4492 -19.4373 -19.4373 -19.4289 -19.4289 -18.7796 -18.7796 -18.7697 -18.7697 -18.7615 -18.7615 -18.7481 -18.7481 -18.6232 -18.6232 -18.6161 -18.6161 -18.6065 -18.6065 -18.6016 -18.6016 -18.5671 -18.5671 -18.5592 -18.5592 -18.5172 -18.5172 -18.5126 -18.5126 -6.4869 -6.4869 -6.3477 -6.3477 -6.3429 -6.3429 -6.1996 -6.1996 -3.2221 -3.2221 -3.1864 -3.1864 -3.1076 -3.1076 -3.0589 -3.0589 -2.8281 -2.8281 -2.7606 -2.7606 -2.6996 -2.6996 -2.6457 -2.6457 -2.4849 -2.4849 -2.4097 -2.4097 -2.3313 -2.3313 -2.2551 -2.2551 -1.8505 -1.8505 -1.8099 -1.8099 -1.7479 -1.7479 -1.7149 -1.7149 -1.6478 -1.6478 -1.6105 -1.6105 -1.5776 -1.5776 -1.5189 -1.5189 -1.4901 -1.4901 -1.4435 -1.4435 -1.3356 -1.3356 -1.2425 -1.2425 -1.0240 -1.0240 -1.0103 -1.0103 -0.9754 -0.9754 -0.9584 -0.9584 -0.7982 -0.7982 -0.7838 -0.7838 -0.7057 -0.7057 -0.6914 -0.6914 -0.6250 -0.6250 -0.5894 -0.5894 -0.5348 -0.5348 -0.5123 -0.5123 -0.3983 -0.3983 -0.3567 -0.3567 -0.3298 -0.3298 -0.3202 -0.3202 -0.2980 -0.2980 -0.2347 -0.2347 -0.1986 -0.1986 -0.1759 -0.1759 1.1244 1.1244 1.2820 1.2820 1.3187 1.3187 1.4730 1.4730 6.3807 6.3807 6.5219 6.5219 6.6289 6.6289 6.7308 6.7308 7.2367 7.2367 7.3898 7.3898 7.5171 7.5171 7.6235 7.6235 8.4202 8.4202 8.5591 8.5591 8.7491 8.7491 8.8850 8.8850 10.3478 10.3478 10.5581 10.5581 11.1158 11.1158 11.3688 11.3688 12.1477 12.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8231 ev ! total energy = -1250.11877096 Ry Harris-Foulkes estimate = -1250.11877089 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -834.14780890 Ry hartree contribution = 502.31687225 Ry xc contribution = -262.38784598 Ry ewald contribution = -655.89998833 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 98 iterations Writing output data file NaSbF4.save init_run : 15.02s CPU 10.24s WALL ( 1 calls) electrons : 5547.68s CPU 4349.39s WALL ( 1 calls) Called by init_run: wfcinit : 12.80s CPU 8.61s WALL ( 1 calls) potinit : 0.38s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 4596.72s CPU 3846.54s WALL ( 98 calls) sum_band : 894.99s CPU 468.59s WALL ( 98 calls) v_of_rho : 2.74s CPU 1.45s WALL ( 99 calls) v_h : 0.22s CPU 0.10s WALL ( 99 calls) v_xc : 2.52s CPU 1.35s WALL ( 99 calls) newd : 47.22s CPU 29.60s WALL ( 99 calls) mix_rho : 4.26s CPU 2.22s WALL ( 98 calls) Called by c_bands: init_us_2 : 17.41s CPU 9.04s WALL ( 2955 calls) cegterg : 4432.22s CPU 3759.82s WALL ( 1470 calls) Called by sum_band: sum_band:bec : 40.74s CPU 20.68s WALL ( 1470 calls) addusdens : 32.38s CPU 22.84s WALL ( 98 calls) Called by *egterg: h_psi : 2545.62s CPU 1907.23s WALL ( 6940 calls) s_psi : 236.80s CPU 236.09s WALL ( 6940 calls) g_psi : 9.08s CPU 9.44s WALL ( 5455 calls) cdiaghg : 751.37s CPU 761.01s WALL ( 6925 calls) cegterg:over : 327.56s CPU 326.86s WALL ( 5455 calls) cegterg:upda : 259.25s CPU 260.19s WALL ( 5455 calls) cegterg:last : 130.93s CPU 130.90s WALL ( 1744 calls) cdiaghg:chol : 50.24s CPU 51.71s WALL ( 6925 calls) cdiaghg:inve : 38.70s CPU 39.40s WALL ( 6925 calls) cdiaghg:para : 75.44s CPU 75.71s WALL ( 13850 calls) Called by h_psi: h_psi:vloc : 2084.90s CPU 1449.27s WALL ( 6940 calls) h_psi:vnl : 437.78s CPU 438.31s WALL ( 6940 calls) add_vuspsi : 216.56s CPU 217.11s WALL ( 6940 calls) General routines calbec : 395.35s CPU 309.91s WALL ( 8410 calls) fft : 8.23s CPU 4.24s WALL ( 3053 calls) ffts : 2.30s CPU 1.18s WALL ( 788 calls) fftw : 2545.25s CPU 1648.88s WALL ( 4807996 calls) interpolate : 3.84s CPU 1.98s WALL ( 788 calls) Parallel routines fft_scatter : 720.35s CPU 562.61s WALL ( 4811837 calls) PWSCF : 1h32m CPU 1h13m WALL This run was terminated on: 1:46:36 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=