Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 8 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 66 66 19 2947 2947 465 Max 67 67 20 2950 2950 471 Sum 2389 2389 695 106151 106151 16801 bravais-lattice index = 14 lattice parameter (alat) = 15.6196 a.u. unit-cell volume = 2222.7182 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 15.619635 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.106547 celldm(5)= -0.106547 celldm(6)= -0.786907 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.786907 0.617072 0.000000 ) a(3) = ( -0.106547 -0.308536 0.945227 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.275227 0.528974 ) b(2) = ( 0.000000 1.620556 0.528974 ) b(3) = ( 0.000000 0.000000 1.057947 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.1065467 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3085360 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.1065467 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3085360 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3526491), wk = 0.0266667 k( 3) = ( 0.0000000 0.3241113 0.1057947), wk = 0.0266667 k( 4) = ( 0.0000000 0.3241113 0.4584439), wk = 0.0266667 k( 5) = ( 0.0000000 0.3241113 -0.2468544), wk = 0.0266667 k( 6) = ( 0.0000000 0.6482226 0.2115895), wk = 0.0266667 k( 7) = ( 0.0000000 0.6482226 0.5642386), wk = 0.0266667 k( 8) = ( 0.0000000 0.6482226 -0.1410596), wk = 0.0266667 k( 9) = ( 0.2000000 0.2550453 0.1057947), wk = 0.0266667 k( 10) = ( 0.2000000 0.2550453 0.4584439), wk = 0.0266667 k( 11) = ( 0.2000000 0.2550453 -0.2468544), wk = 0.0266667 k( 12) = ( 0.2000000 0.5791566 0.2115895), wk = 0.0266667 k( 13) = ( 0.2000000 0.5791566 0.5642386), wk = 0.0266667 k( 14) = ( 0.2000000 0.5791566 -0.1410596), wk = 0.0266667 k( 15) = ( 0.2000000 0.9032679 0.3173842), wk = 0.0266667 k( 16) = ( 0.2000000 0.9032679 0.6700333), wk = 0.0266667 k( 17) = ( 0.2000000 0.9032679 -0.0352649), wk = 0.0266667 k( 18) = ( 0.2000000 -0.3931772 -0.1057947), wk = 0.0266667 k( 19) = ( 0.2000000 -0.3931772 0.2468544), wk = 0.0266667 k( 20) = ( 0.2000000 -0.3931772 -0.4584439), wk = 0.0266667 k( 21) = ( 0.2000000 -0.0690659 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.0690659 0.3526491), wk = 0.0533333 k( 23) = ( 0.4000000 0.5100907 0.2115895), wk = 0.0266667 k( 24) = ( 0.4000000 0.5100907 0.5642386), wk = 0.0266667 k( 25) = ( 0.4000000 0.5100907 -0.1410596), wk = 0.0266667 k( 26) = ( 0.4000000 0.8342020 0.3173842), wk = 0.0266667 k( 27) = ( 0.4000000 0.8342020 0.6700333), wk = 0.0266667 k( 28) = ( 0.4000000 0.8342020 -0.0352649), wk = 0.0266667 k( 29) = ( 0.4000000 1.1583132 0.4231789), wk = 0.0266667 k( 30) = ( 0.4000000 1.1583132 0.7758281), wk = 0.0266667 k( 31) = ( 0.4000000 1.1583132 0.0705298), wk = 0.0266667 k( 32) = ( 0.4000000 -0.1381319 0.0000000), wk = 0.0266667 k( 33) = ( 0.4000000 -0.1381319 0.3526491), wk = 0.0533333 k( 34) = ( 0.4000000 0.1859794 0.1057947), wk = 0.0266667 k( 35) = ( 0.4000000 0.1859794 0.4584439), wk = 0.0266667 k( 36) = ( 0.4000000 0.1859794 -0.2468544), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 34) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 35) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 106151 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 760, 70) NL pseudopotentials 2.11 Mb ( 380, 364) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2947) G-vector shells 0.01 Mb ( 1336) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 760, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.78 Mb ( 364, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 57.96478, renormalised to 58.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 71.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 30.2 secs total energy = -128.23833294 Ry Harris-Foulkes estimate = -128.83008827 Ry estimated scf accuracy < 0.77322388 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 9.8 total cpu time spent up to now is 54.9 secs total energy = -127.63712052 Ry Harris-Foulkes estimate = -130.32258100 Ry estimated scf accuracy < 11.66398900 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 7.1 total cpu time spent up to now is 78.8 secs total energy = -128.53346368 Ry Harris-Foulkes estimate = -128.79038237 Ry estimated scf accuracy < 0.81598502 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.6 total cpu time spent up to now is 91.5 secs total energy = -128.66064677 Ry Harris-Foulkes estimate = -128.68680678 Ry estimated scf accuracy < 0.08242228 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 7.5 total cpu time spent up to now is 116.0 secs total energy = -128.73311607 Ry Harris-Foulkes estimate = -128.77269763 Ry estimated scf accuracy < 0.31533307 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.5 total cpu time spent up to now is 127.3 secs total energy = -128.73406987 Ry Harris-Foulkes estimate = -128.74153581 Ry estimated scf accuracy < 0.13351220 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 138.4 secs total energy = -128.72011099 Ry Harris-Foulkes estimate = -128.73705094 Ry estimated scf accuracy < 0.09916387 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.4 total cpu time spent up to now is 150.3 secs total energy = -128.72598027 Ry Harris-Foulkes estimate = -128.72700093 Ry estimated scf accuracy < 0.01222129 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 5.6 total cpu time spent up to now is 170.7 secs total energy = -128.73291218 Ry Harris-Foulkes estimate = -128.73288992 Ry estimated scf accuracy < 0.00408301 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 2.1 total cpu time spent up to now is 182.4 secs total energy = -128.73427873 Ry Harris-Foulkes estimate = -128.73305782 Ry estimated scf accuracy < 0.00438222 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 4.3 total cpu time spent up to now is 196.7 secs total energy = -128.73592806 Ry Harris-Foulkes estimate = -128.73538422 Ry estimated scf accuracy < 0.02737146 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 207.7 secs total energy = -128.74156257 Ry Harris-Foulkes estimate = -128.73607505 Ry estimated scf accuracy < 0.02793116 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 7.1 total cpu time spent up to now is 229.8 secs total energy = -128.74565843 Ry Harris-Foulkes estimate = -128.74360278 Ry estimated scf accuracy < 0.09424591 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 240.9 secs total energy = -128.72978605 Ry Harris-Foulkes estimate = -128.74578416 Ry estimated scf accuracy < 0.09737531 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 5.2 total cpu time spent up to now is 261.1 secs total energy = -128.73046876 Ry Harris-Foulkes estimate = -128.73362268 Ry estimated scf accuracy < 0.01375735 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 5.1 total cpu time spent up to now is 282.5 secs total energy = -128.73279993 Ry Harris-Foulkes estimate = -128.73345171 Ry estimated scf accuracy < 0.00395926 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-06, avg # of iterations = 1.1 total cpu time spent up to now is 293.6 secs total energy = -128.73218144 Ry Harris-Foulkes estimate = -128.73289982 Ry estimated scf accuracy < 0.00228076 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 3.0 total cpu time spent up to now is 306.4 secs total energy = -128.73227163 Ry Harris-Foulkes estimate = -128.73246088 Ry estimated scf accuracy < 0.00037864 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 4.8 total cpu time spent up to now is 328.8 secs total energy = -128.73244724 Ry Harris-Foulkes estimate = -128.73280512 Ry estimated scf accuracy < 0.00157961 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 2.6 total cpu time spent up to now is 342.6 secs total energy = -128.73247599 Ry Harris-Foulkes estimate = -128.73253922 Ry estimated scf accuracy < 0.00030218 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-07, avg # of iterations = 1.4 total cpu time spent up to now is 353.8 secs total energy = -128.73245067 Ry Harris-Foulkes estimate = -128.73249372 Ry estimated scf accuracy < 0.00011233 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 5.2 total cpu time spent up to now is 375.9 secs total energy = -128.73248356 Ry Harris-Foulkes estimate = -128.73253777 Ry estimated scf accuracy < 0.00039522 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.6 total cpu time spent up to now is 387.4 secs total energy = -128.73247439 Ry Harris-Foulkes estimate = -128.73249604 Ry estimated scf accuracy < 0.00012066 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.7 total cpu time spent up to now is 398.8 secs total energy = -128.73248229 Ry Harris-Foulkes estimate = -128.73248471 Ry estimated scf accuracy < 0.00000900 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 6.2 total cpu time spent up to now is 421.8 secs total energy = -128.73249409 Ry Harris-Foulkes estimate = -128.73249669 Ry estimated scf accuracy < 0.00003377 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 432.8 secs total energy = -128.73249303 Ry Harris-Foulkes estimate = -128.73249449 Ry estimated scf accuracy < 0.00001938 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 443.9 secs total energy = -128.73249239 Ry Harris-Foulkes estimate = -128.73249331 Ry estimated scf accuracy < 0.00001036 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 454.9 secs total energy = -128.73249148 Ry Harris-Foulkes estimate = -128.73249263 Ry estimated scf accuracy < 0.00000461 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-09, avg # of iterations = 4.5 total cpu time spent up to now is 472.6 secs total energy = -128.73249307 Ry Harris-Foulkes estimate = -128.73249341 Ry estimated scf accuracy < 0.00000435 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-09, avg # of iterations = 1.0 total cpu time spent up to now is 483.6 secs total energy = -128.73249308 Ry Harris-Foulkes estimate = -128.73249317 Ry estimated scf accuracy < 0.00000247 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 494.6 secs total energy = -128.73249263 Ry Harris-Foulkes estimate = -128.73249312 Ry estimated scf accuracy < 0.00000191 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 3.6 total cpu time spent up to now is 508.7 secs total energy = -128.73249300 Ry Harris-Foulkes estimate = -128.73249306 Ry estimated scf accuracy < 0.00000047 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 2.1 total cpu time spent up to now is 520.5 secs total energy = -128.73249298 Ry Harris-Foulkes estimate = -128.73249304 Ry estimated scf accuracy < 0.00000019 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 4.4 total cpu time spent up to now is 536.0 secs total energy = -128.73249303 Ry Harris-Foulkes estimate = -128.73249304 Ry estimated scf accuracy < 0.00000004 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-11, avg # of iterations = 5.0 total cpu time spent up to now is 551.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13295 PWs) bands (ev): 0.1939 0.1939 1.8761 1.8761 2.4891 2.4891 2.8151 2.8151 2.8255 2.8255 4.4571 4.4571 4.4807 4.4807 4.5286 4.5286 4.7352 4.7352 4.9958 4.9958 5.5519 5.5519 5.7488 5.7488 5.9575 5.9575 5.9657 5.9657 6.0273 6.0273 6.0367 6.0367 6.2671 6.2671 6.3330 6.3330 6.5464 6.5464 6.5583 6.5583 6.8660 6.8660 6.8791 6.8791 6.9179 6.9179 6.9304 6.9304 7.0783 7.0783 7.2106 7.2106 7.2347 7.2347 7.2435 7.2435 7.6292 7.6292 7.6659 7.6659 7.7219 7.7219 7.8225 7.8225 7.8418 7.8418 8.2686 8.2686 8.3564 8.3564 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 0.9901 0.9901 0.8715 0.8715 0.0995 0.0995 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3526 ( 13287 PWs) bands (ev): 0.4644 0.4644 1.4291 1.4291 2.2534 2.2534 2.9100 2.9100 2.9376 2.9376 4.1655 4.1655 4.6132 4.6132 4.6562 4.6562 4.8054 4.8054 5.0975 5.0975 5.5082 5.5082 5.6558 5.6558 5.8457 5.8457 6.0876 6.0876 6.1660 6.1660 6.2282 6.2282 6.2313 6.2313 6.2809 6.2809 6.4360 6.4360 6.5444 6.5444 6.7221 6.7221 6.8385 6.8385 6.9144 6.9144 6.9651 6.9651 7.0738 7.0738 7.2789 7.2789 7.3256 7.3256 7.6690 7.6690 7.7744 7.7744 7.7892 7.7892 7.8530 7.8530 7.9508 7.9508 8.0773 8.0773 8.3363 8.3363 8.5198 8.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8435 0.8435 0.0023 0.0023 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3241 0.1058 ( 13301 PWs) bands (ev): 0.4788 0.4788 1.9366 1.9366 2.4558 2.4558 2.8804 2.8804 2.9227 2.9227 3.6246 3.6246 4.4061 4.4061 4.4676 4.4676 4.7765 4.7765 5.1002 5.1002 5.5414 5.5414 5.7714 5.7714 5.9803 5.9803 6.0537 6.0537 6.2027 6.2027 6.2345 6.2345 6.2691 6.2691 6.4523 6.4523 6.5998 6.5998 6.6805 6.6805 6.7426 6.7426 6.8860 6.8860 7.0165 7.0165 7.0390 7.0390 7.1371 7.1371 7.2707 7.2707 7.4442 7.4442 7.4850 7.4850 7.6456 7.6456 7.6974 7.6974 7.8429 7.8429 7.9404 7.9404 8.0125 8.0125 8.1713 8.1713 8.3760 8.3760 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 0.9678 0.9678 0.4010 0.4010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3241 0.4584 ( 13277 PWs) bands (ev): 0.8321 0.8321 1.4602 1.4602 2.3152 2.3152 2.8446 2.8446 2.9089 2.9089 3.5425 3.5425 4.3487 4.3487 4.6149 4.6149 5.0811 5.0811 5.1606 5.1606 5.4010 5.4010 5.6345 5.6345 5.8782 5.8782 6.1664 6.1664 6.3078 6.3078 6.3529 6.3529 6.4572 6.4572 6.5225 6.5225 6.5746 6.5746 6.6182 6.6182 6.6383 6.6383 6.8892 6.8892 6.9879 6.9879 7.1113 7.1113 7.1891 7.1891 7.3625 7.3625 7.4049 7.4049 7.5089 7.5089 7.6899 7.6899 7.8442 7.8442 7.9584 7.9584 8.1512 8.1512 8.2799 8.2799 8.3641 8.3641 8.5687 8.5688 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 0.5379 0.5379 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 0.3241-0.2469 ( 13284 PWs) bands (ev): 0.5863 0.5863 1.8119 1.8119 2.3322 2.3322 2.8768 2.8768 2.9265 2.9265 3.5863 3.5863 4.3972 4.3972 4.6664 4.6664 4.7329 4.7329 5.1446 5.1446 5.4083 5.4083 5.8338 5.8338 5.9875 5.9875 6.0538 6.0538 6.1912 6.1912 6.2618 6.2618 6.3395 6.3395 6.4914 6.4914 6.6050 6.6050 6.6379 6.6379 6.6972 6.6972 6.9022 6.9022 7.0109 7.0109 7.0842 7.0842 7.1823 7.1823 7.2868 7.2868 7.4597 7.4597 7.5156 7.5156 7.6563 7.6563 7.7259 7.7259 7.8407 7.8407 8.0588 8.0588 8.1254 8.1254 8.2560 8.2560 8.4093 8.4093 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 0.9319 0.9319 0.0759 0.0759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6482 0.2116 ( 13256 PWs) bands (ev): 1.2669 1.2669 2.2117 2.2117 2.3558 2.3558 2.6066 2.6066 2.7232 2.7232 2.8481 2.8481 4.3372 4.3372 4.3975 4.3975 4.7868 4.7868 4.9684 4.9684 5.6788 5.6788 5.7378 5.7378 5.9510 5.9510 6.1140 6.1140 6.3537 6.3537 6.3814 6.3814 6.6620 6.6620 6.6894 6.6894 6.7615 6.7615 6.8851 6.8851 6.9113 6.9113 6.9375 6.9375 7.1593 7.1593 7.2607 7.2607 7.3233 7.3233 7.4781 7.4781 7.4902 7.4902 7.5907 7.5907 7.6354 7.6354 7.7021 7.7021 7.8097 7.8097 7.8859 7.8859 8.3279 8.3279 8.3962 8.3962 8.6637 8.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9845 0.9845 0.3211 0.3211 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6482 0.5642 ( 13245 PWs) bands (ev): 1.5071 1.5071 2.0434 2.0434 2.2222 2.2222 2.5367 2.5367 2.6490 2.6490 2.8562 2.8562 4.3042 4.3042 4.5883 4.5883 4.7664 4.7664 5.2092 5.2092 5.2933 5.2933 5.9211 5.9211 5.9666 5.9666 6.0874 6.0874 6.3746 6.3746 6.5940 6.5940 6.6139 6.6139 6.6666 6.6666 6.7917 6.7917 6.8807 6.8807 6.9029 6.9029 7.0849 7.0849 7.1748 7.1748 7.2256 7.2256 7.2736 7.2736 7.3789 7.3789 7.4547 7.4547 7.5350 7.5350 7.6142 7.6142 7.7105 7.7105 7.8827 7.8827 7.9979 7.9979 8.4533 8.4534 8.5253 8.5254 8.6292 8.6293 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 0.9967 0.9967 0.2030 0.2030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6482-0.1411 ( 13263 PWs) bands (ev): 1.2211 1.2211 2.2155 2.2155 2.4067 2.4067 2.6482 2.6482 2.7340 2.7340 2.8433 2.8433 4.3483 4.3483 4.3754 4.3754 4.6761 4.6761 5.0740 5.0740 5.6434 5.6434 5.7762 5.7762 5.8775 5.8775 6.1014 6.1014 6.3405 6.3405 6.4103 6.4103 6.6282 6.6282 6.7150 6.7150 6.7711 6.7711 6.8625 6.8625 6.8895 6.8895 6.9539 6.9539 7.1377 7.1377 7.2884 7.2884 7.3326 7.3326 7.4937 7.4937 7.5367 7.5367 7.5698 7.5698 7.6155 7.6155 7.7001 7.7001 7.7990 7.7990 7.8726 7.8726 8.2513 8.2513 8.3873 8.3873 8.6856 8.6857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9964 0.9964 0.3545 0.3545 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2550 0.1058 ( 13301 PWs) bands (ev): 0.4788 0.4788 1.9366 1.9366 2.4558 2.4558 2.8804 2.8804 2.9227 2.9227 3.6246 3.6246 4.4061 4.4061 4.4676 4.4676 4.7765 4.7765 5.1002 5.1002 5.5414 5.5414 5.7714 5.7714 5.9803 5.9803 6.0537 6.0537 6.2027 6.2027 6.2345 6.2345 6.2691 6.2691 6.4523 6.4523 6.5998 6.5998 6.6805 6.6805 6.7426 6.7426 6.8860 6.8860 7.0165 7.0165 7.0390 7.0390 7.1371 7.1371 7.2707 7.2707 7.4442 7.4442 7.4850 7.4850 7.6456 7.6456 7.6974 7.6974 7.8429 7.8429 7.9404 7.9404 8.0125 8.0125 8.1713 8.1713 8.3760 8.3760 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 0.9678 0.9678 0.4010 0.4010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2550 0.4584 ( 13277 PWs) bands (ev): 0.8321 0.8321 1.4602 1.4602 2.3152 2.3152 2.8446 2.8446 2.9089 2.9089 3.5425 3.5425 4.3487 4.3487 4.6149 4.6149 5.0811 5.0811 5.1606 5.1606 5.4010 5.4010 5.6345 5.6345 5.8782 5.8782 6.1664 6.1664 6.3078 6.3078 6.3529 6.3529 6.4572 6.4572 6.5225 6.5225 6.5746 6.5746 6.6182 6.6182 6.6383 6.6383 6.8892 6.8892 6.9879 6.9879 7.1113 7.1113 7.1891 7.1891 7.3625 7.3625 7.4049 7.4049 7.5089 7.5089 7.6899 7.6899 7.8442 7.8442 7.9584 7.9584 8.1512 8.1512 8.2799 8.2799 8.3641 8.3641 8.5687 8.5688 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 0.5379 0.5379 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 0.2550-0.2469 ( 13284 PWs) bands (ev): 0.5863 0.5863 1.8119 1.8119 2.3322 2.3322 2.8768 2.8768 2.9265 2.9265 3.5863 3.5863 4.3972 4.3972 4.6664 4.6664 4.7329 4.7329 5.1446 5.1446 5.4083 5.4083 5.8338 5.8338 5.9875 5.9875 6.0538 6.0538 6.1912 6.1912 6.2618 6.2618 6.3395 6.3395 6.4914 6.4914 6.6050 6.6050 6.6379 6.6379 6.6972 6.6972 6.9022 6.9022 7.0109 7.0109 7.0842 7.0842 7.1823 7.1823 7.2868 7.2868 7.4597 7.4597 7.5156 7.5156 7.6563 7.6563 7.7259 7.7259 7.8407 7.8407 8.0588 8.0588 8.1254 8.1254 8.2560 8.2560 8.4093 8.4093 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 0.9319 0.9319 0.0759 0.0759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5792 0.2116 ( 13275 PWs) bands (ev): 1.1828 1.1828 2.2131 2.2131 2.4665 2.4665 2.6792 2.6792 2.7315 2.7315 2.8467 2.8467 4.3491 4.3491 4.4444 4.4444 4.4951 4.4951 5.2707 5.2707 5.4621 5.4621 5.8164 5.8164 5.8577 5.8577 6.1131 6.1131 6.2825 6.2825 6.4605 6.4605 6.5657 6.5657 6.7755 6.7755 6.8071 6.8071 6.8381 6.8381 6.8555 6.8555 6.9649 6.9649 7.1108 7.1108 7.3045 7.3045 7.3506 7.3506 7.5144 7.5144 7.5434 7.5434 7.5622 7.5622 7.6266 7.6266 7.6837 7.6837 7.8020 7.8020 7.8445 7.8445 8.1882 8.1882 8.3812 8.3812 8.6878 8.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9918 0.9918 0.6471 0.6471 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5792 0.5642 ( 13243 PWs) bands (ev): 1.4426 1.4426 1.9576 1.9576 2.3625 2.3625 2.5895 2.5895 2.6176 2.6176 2.8908 2.8908 4.3816 4.3816 4.5730 4.5730 4.9028 4.9028 5.0895 5.0895 5.2429 5.2429 5.7471 5.7471 6.0230 6.0230 6.3003 6.3003 6.3259 6.3259 6.4244 6.4244 6.6287 6.6287 6.7196 6.7196 6.7617 6.7617 6.8157 6.8157 6.8355 6.8355 7.1155 7.1155 7.1676 7.1676 7.2755 7.2755 7.2870 7.2870 7.3310 7.3310 7.4429 7.4429 7.4680 7.4680 7.6181 7.6181 7.6747 7.6747 7.8863 7.8863 7.9545 7.9545 8.4220 8.4220 8.4735 8.4735 8.7963 8.7963 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 0.9956 0.9956 0.7805 0.7805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5792-0.1411 ( 13275 PWs) bands (ev): 1.1348 1.1348 2.2409 2.2409 2.5031 2.5031 2.7241 2.7241 2.7704 2.7704 2.8281 2.8281 4.3148 4.3148 4.4171 4.4171 4.4325 4.4325 5.3017 5.3017 5.5338 5.5338 5.7303 5.7303 5.8951 5.8951 6.0263 6.0263 6.2912 6.2912 6.5135 6.5135 6.5694 6.5694 6.7287 6.7287 6.7650 6.7650 6.8631 6.8631 6.8776 6.8776 6.9648 6.9648 7.0670 7.0670 7.3462 7.3462 7.3746 7.3746 7.5351 7.5351 7.5764 7.5764 7.5891 7.5891 7.6632 7.6632 7.6879 7.6879 7.7850 7.7850 7.8030 7.8030 8.0790 8.0790 8.3543 8.3543 8.6561 8.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.8923 0.8923 0.5739 0.5739 0.0011 0.0011 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.9033 0.3174 ( 13260 PWs) bands (ev): 1.4628 1.4628 2.0859 2.0859 2.2370 2.2370 2.5368 2.5368 2.6617 2.6617 2.8559 2.8559 4.3150 4.3150 4.5459 4.5459 4.7829 4.7829 5.1241 5.1241 5.3784 5.3784 5.8893 5.8893 6.0069 6.0069 6.1019 6.1019 6.3407 6.3407 6.5531 6.5531 6.5990 6.5990 6.6819 6.6819 6.8197 6.8197 6.8762 6.8762 6.9048 6.9048 7.0637 7.0637 7.1538 7.1538 7.2157 7.2157 7.2918 7.2918 7.4128 7.4128 7.4571 7.4571 7.5411 7.5411 7.6290 7.6290 7.7014 7.7014 7.8828 7.8828 7.9680 7.9680 8.4580 8.4580 8.4866 8.4866 8.6414 8.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.3332 0.3332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.9033 0.6700 ( 13248 PWs) bands (ev): 1.4249 1.4249 2.0452 2.0452 2.2976 2.2976 2.5808 2.5808 2.6473 2.6473 2.8742 2.8742 4.3427 4.3427 4.5421 4.5421 4.8265 4.8265 5.0761 5.0761 5.3624 5.3624 5.8265 5.8265 6.0223 6.0223 6.1785 6.1785 6.3047 6.3047 6.4991 6.4991 6.6066 6.6066 6.6918 6.6918 6.8063 6.8063 6.8487 6.8487 6.8928 6.8928 7.0478 7.0478 7.1641 7.1641 7.2440 7.2440 7.3022 7.3022 7.4253 7.4253 7.4500 7.4500 7.4938 7.4938 7.5962 7.5962 7.6913 7.6913 7.8812 7.8812 7.9538 7.9538 8.4379 8.4379 8.4753 8.4753 8.7294 8.7297 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 0.9991 0.9991 0.5119 0.5119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.9033-0.0353 ( 13248 PWs) bands (ev): 1.6420 1.6420 2.0860 2.0860 2.2639 2.2639 2.3748 2.3748 2.6491 2.6491 2.6721 2.6721 4.3465 4.3465 4.5748 4.5748 4.6185 4.6185 5.3256 5.3256 5.5309 5.5309 5.7287 5.7287 5.7663 5.7663 6.2769 6.2769 6.3268 6.3268 6.6458 6.6458 6.7141 6.7141 6.7212 6.7212 6.7940 6.7940 6.8534 6.8534 7.0851 7.0851 7.1137 7.1137 7.1416 7.1416 7.1511 7.1511 7.3032 7.3032 7.3800 7.3800 7.4319 7.4319 7.6624 7.6624 7.7415 7.7415 7.7926 7.7926 7.9421 7.9421 7.9972 7.9972 8.3425 8.3425 8.3755 8.3755 8.4556 8.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8979 0.8979 0.0256 0.0256 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3932-0.1058 ( 13273 PWs) bands (ev): 0.6660 0.6660 1.6941 1.6941 2.3127 2.3127 2.8693 2.8693 2.9182 2.9182 3.5665 3.5665 4.3792 4.3792 4.6724 4.6724 4.8282 4.8282 5.1771 5.1771 5.3615 5.3615 5.8052 5.8052 5.9390 5.9390 6.0995 6.0995 6.2175 6.2175 6.2855 6.2855 6.3858 6.3858 6.5102 6.5102 6.6120 6.6120 6.6285 6.6285 6.6716 6.6716 6.8944 6.8944 7.0043 7.0043 7.0735 7.0735 7.2170 7.2170 7.3107 7.3107 7.4536 7.4536 7.5112 7.5112 7.6533 7.6533 7.8047 7.8047 7.8491 7.8491 8.1090 8.1090 8.2038 8.2038 8.3123 8.3124 8.4241 8.4242 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 0.9449 0.9449 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3932 0.2469 ( 13282 PWs) bands (ev): 0.7641 0.7641 1.7472 1.7472 2.1268 2.1268 2.7504 2.7504 2.8773 2.8773 3.5378 3.5378 4.4735 4.4735 4.7137 4.7137 4.8234 4.8234 5.1549 5.1549 5.4338 5.4338 5.7440 5.7440 5.8604 5.8604 6.1511 6.1511 6.2822 6.2822 6.3550 6.3550 6.4636 6.4636 6.5430 6.5430 6.6042 6.6042 6.6336 6.6336 6.6731 6.6731 6.9574 6.9574 7.0124 7.0124 7.1531 7.1531 7.2162 7.2162 7.3348 7.3348 7.4850 7.4850 7.5562 7.5562 7.6593 7.6593 7.6876 7.6876 7.8175 7.8175 8.1847 8.1847 8.3110 8.3110 8.3861 8.3862 8.4834 8.4835 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 0.9165 0.9165 0.5788 0.5788 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3932-0.4584 ( 13264 PWs) bands (ev): 0.9756 0.9756 1.6444 1.6444 2.0477 2.0477 2.5285 2.5285 2.8170 2.8170 3.4987 3.4987 4.5159 4.5159 4.7255 4.7255 5.0154 5.0154 5.2215 5.2215 5.2497 5.2497 5.7271 5.7271 5.8812 5.8812 6.1814 6.1814 6.3018 6.3018 6.3897 6.3897 6.5744 6.5744 6.6083 6.6083 6.6779 6.6779 6.7080 6.7080 6.7289 6.7289 6.9140 6.9140 7.0511 7.0511 7.1765 7.1765 7.2962 7.2962 7.3579 7.3579 7.3888 7.3888 7.5794 7.5794 7.6507 7.6507 7.7517 7.7517 7.9087 7.9087 8.1058 8.1058 8.2644 8.2644 8.4467 8.4467 8.6174 8.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9540 0.9540 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0691 0.0000 ( 13293 PWs) bands (ev): 0.2975 0.2975 1.7150 1.7150 2.2957 2.2957 2.8588 2.8588 2.9327 2.9327 4.2975 4.2975 4.5636 4.5636 4.6964 4.6964 4.7259 4.7259 4.9573 4.9573 5.6042 5.6042 5.6375 5.6375 5.8437 5.8437 6.0189 6.0189 6.1049 6.1049 6.1451 6.1451 6.2894 6.2894 6.3119 6.3119 6.5087 6.5087 6.5697 6.5697 6.8093 6.8093 6.8572 6.8572 6.8614 6.8614 6.9383 6.9383 7.0576 7.0576 7.2167 7.2167 7.3451 7.3451 7.5165 7.5165 7.6673 7.6673 7.7569 7.7569 7.8100 7.8100 7.8383 7.8383 7.8433 7.8433 8.3063 8.3063 8.4271 8.4271 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 0.8593 0.8593 0.0084 0.0084 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0691 0.3526 ( 13282 PWs) bands (ev): 0.5568 0.5568 1.5039 1.5039 2.0310 2.0310 2.6837 2.6837 2.9936 2.9936 4.2765 4.2765 4.5852 4.5852 4.6031 4.6031 4.8119 4.8119 5.2042 5.2042 5.6033 5.6033 5.6392 5.6392 5.7748 5.7748 5.8821 5.8821 6.0820 6.0820 6.2957 6.2957 6.3990 6.3990 6.4281 6.4281 6.5160 6.5160 6.6800 6.6800 6.7257 6.7257 6.8250 6.8250 6.8809 6.8809 7.0679 7.0679 7.1064 7.1064 7.2990 7.2990 7.4039 7.4039 7.6222 7.6222 7.6563 7.6563 7.7658 7.7658 7.8684 7.8684 8.0713 8.0713 8.2125 8.2125 8.3548 8.3548 8.4249 8.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.9319 0.9319 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5101 0.2116 ( 13256 PWs) bands (ev): 1.2669 1.2669 2.2117 2.2117 2.3558 2.3558 2.6066 2.6066 2.7232 2.7232 2.8481 2.8481 4.3372 4.3372 4.3975 4.3975 4.7868 4.7868 4.9684 4.9684 5.6788 5.6788 5.7378 5.7378 5.9510 5.9510 6.1140 6.1140 6.3537 6.3537 6.3814 6.3814 6.6620 6.6620 6.6894 6.6894 6.7615 6.7615 6.8851 6.8851 6.9113 6.9113 6.9375 6.9375 7.1593 7.1593 7.2607 7.2607 7.3233 7.3233 7.4781 7.4781 7.4902 7.4902 7.5907 7.5907 7.6354 7.6354 7.7021 7.7021 7.8097 7.8097 7.8859 7.8859 8.3279 8.3279 8.3961 8.3961 8.6630 8.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9845 0.9845 0.3211 0.3211 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5101 0.5642 ( 13245 PWs) bands (ev): 1.5071 1.5071 2.0434 2.0434 2.2222 2.2222 2.5367 2.5367 2.6490 2.6490 2.8562 2.8562 4.3042 4.3042 4.5883 4.5883 4.7664 4.7664 5.2092 5.2092 5.2933 5.2933 5.9211 5.9211 5.9666 5.9666 6.0874 6.0874 6.3746 6.3746 6.5940 6.5940 6.6139 6.6139 6.6666 6.6666 6.7917 6.7917 6.8807 6.8807 6.9029 6.9029 7.0849 7.0849 7.1748 7.1748 7.2256 7.2256 7.2736 7.2736 7.3789 7.3789 7.4547 7.4547 7.5350 7.5350 7.6142 7.6142 7.7105 7.7105 7.8827 7.8827 7.9979 7.9979 8.4533 8.4534 8.5253 8.5254 8.6292 8.6293 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 0.9967 0.9967 0.2030 0.2030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5101-0.1411 ( 13263 PWs) bands (ev): 1.2211 1.2211 2.2155 2.2155 2.4067 2.4067 2.6482 2.6482 2.7340 2.7340 2.8433 2.8433 4.3483 4.3483 4.3754 4.3754 4.6761 4.6761 5.0740 5.0740 5.6434 5.6434 5.7762 5.7762 5.8775 5.8775 6.1014 6.1014 6.3405 6.3405 6.4103 6.4103 6.6282 6.6282 6.7150 6.7150 6.7711 6.7711 6.8625 6.8625 6.8895 6.8895 6.9539 6.9539 7.1377 7.1377 7.2884 7.2884 7.3326 7.3326 7.4937 7.4937 7.5367 7.5367 7.5698 7.5698 7.6155 7.6155 7.7001 7.7001 7.7990 7.7990 7.8726 7.8726 8.2513 8.2513 8.3873 8.3873 8.6857 8.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9964 0.9964 0.3545 0.3545 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8342 0.3174 ( 13260 PWs) bands (ev): 1.4628 1.4628 2.0859 2.0859 2.2370 2.2370 2.5368 2.5368 2.6617 2.6617 2.8559 2.8559 4.3150 4.3150 4.5459 4.5459 4.7829 4.7829 5.1241 5.1241 5.3784 5.3784 5.8893 5.8893 6.0069 6.0069 6.1019 6.1019 6.3407 6.3407 6.5531 6.5531 6.5990 6.5990 6.6819 6.6819 6.8197 6.8197 6.8762 6.8762 6.9048 6.9048 7.0637 7.0637 7.1538 7.1538 7.2157 7.2157 7.2918 7.2918 7.4128 7.4128 7.4571 7.4571 7.5411 7.5411 7.6290 7.6290 7.7014 7.7014 7.8828 7.8828 7.9680 7.9680 8.4580 8.4580 8.4866 8.4866 8.6413 8.6414 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 0.9903 0.9903 0.3332 0.3332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8342 0.6700 ( 13248 PWs) bands (ev): 1.4249 1.4249 2.0452 2.0452 2.2976 2.2976 2.5808 2.5808 2.6473 2.6473 2.8742 2.8742 4.3427 4.3427 4.5421 4.5421 4.8265 4.8265 5.0761 5.0761 5.3624 5.3624 5.8265 5.8265 6.0223 6.0223 6.1785 6.1785 6.3047 6.3047 6.4991 6.4991 6.6066 6.6066 6.6918 6.6918 6.8063 6.8063 6.8487 6.8487 6.8928 6.8928 7.0478 7.0478 7.1641 7.1641 7.2440 7.2440 7.3022 7.3022 7.4253 7.4253 7.4500 7.4500 7.4938 7.4938 7.5962 7.5962 7.6913 7.6913 7.8812 7.8812 7.9538 7.9538 8.4379 8.4380 8.4753 8.4753 8.7303 8.7307 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 0.9991 0.9991 0.5119 0.5119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8342-0.0353 ( 13248 PWs) bands (ev): 1.6420 1.6420 2.0860 2.0860 2.2639 2.2639 2.3748 2.3748 2.6491 2.6491 2.6721 2.6721 4.3465 4.3465 4.5748 4.5748 4.6185 4.6185 5.3256 5.3256 5.5309 5.5309 5.7287 5.7287 5.7663 5.7663 6.2769 6.2769 6.3268 6.3268 6.6458 6.6458 6.7141 6.7141 6.7212 6.7212 6.7940 6.7940 6.8534 6.8534 7.0851 7.0851 7.1137 7.1137 7.1416 7.1416 7.1511 7.1511 7.3032 7.3032 7.3800 7.3800 7.4319 7.4319 7.6624 7.6624 7.7415 7.7415 7.7926 7.7926 7.9421 7.9421 7.9972 7.9972 8.3425 8.3425 8.3755 8.3755 8.4555 8.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8979 0.8979 0.0256 0.0256 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.1583 0.4232 ( 13288 PWs) bands (ev): 0.8678 0.8678 1.4127 1.4127 2.3207 2.3207 2.8398 2.8398 2.9071 2.9071 3.5389 3.5389 4.3447 4.3447 4.6061 4.6061 5.1279 5.1279 5.1566 5.1566 5.4116 5.4116 5.5996 5.5996 5.8661 5.8661 6.1673 6.1673 6.3298 6.3298 6.3655 6.3655 6.4754 6.4754 6.5177 6.5177 6.5591 6.5591 6.6117 6.6117 6.6385 6.6385 6.8934 6.8934 6.9845 6.9845 7.1481 7.1481 7.1544 7.1544 7.3588 7.3588 7.4094 7.4094 7.5101 7.5101 7.7001 7.7001 7.8432 7.8433 7.9764 7.9764 8.1530 8.1530 8.2806 8.2806 8.3661 8.3661 8.6380 8.6383 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 0.3550 0.3550 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 1.1583 0.7758 ( 13280 PWs) bands (ev): 0.9476 0.9476 1.5250 1.5250 2.1631 2.1631 2.6403 2.6403 2.8431 2.8431 3.5105 3.5105 4.4490 4.4490 4.6650 4.6650 5.1497 5.1497 5.2170 5.2170 5.2284 5.2284 5.6604 5.6604 5.8933 5.8933 6.1657 6.1657 6.3498 6.3498 6.3612 6.3612 6.5545 6.5545 6.5814 6.5814 6.6363 6.6363 6.6708 6.6708 6.6954 6.6954 6.9039 6.9039 6.9837 6.9837 7.1876 7.1876 7.2833 7.2833 7.3626 7.3626 7.3907 7.3907 7.5410 7.5410 7.6827 7.6827 7.7455 7.7455 7.9426 7.9426 8.1755 8.1755 8.2423 8.2423 8.4021 8.4021 8.6415 8.6417 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 0.6632 0.6632 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.1583 0.0705 ( 13242 PWs) bands (ev): 1.1046 1.1046 1.8173 1.8173 1.9055 1.9055 2.2205 2.2205 2.7712 2.7712 3.4745 3.4745 4.6952 4.6952 4.7836 4.7836 4.8962 4.8962 5.1476 5.1476 5.2410 5.2410 5.8603 5.8603 5.9198 5.9198 6.0433 6.0433 6.3462 6.3462 6.4303 6.4303 6.6418 6.6418 6.6680 6.6680 6.7298 6.7298 6.7804 6.7804 6.8191 6.8191 6.9400 6.9400 6.9777 6.9777 7.2853 7.2853 7.3304 7.3304 7.3461 7.3461 7.3536 7.3536 7.6740 7.6740 7.6908 7.6908 7.7602 7.7602 7.8338 7.8338 8.0028 8.0028 8.1141 8.1141 8.5321 8.5321 8.6860 8.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7892 0.7892 0.5204 0.5204 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1381 0.0000 ( 13290 PWs) bands (ev): 0.5586 0.5586 1.2857 1.2857 2.2580 2.2580 2.9267 2.9267 2.9304 2.9304 4.1250 4.1250 4.6312 4.6312 4.6412 4.6412 4.7415 4.7415 5.3045 5.3045 5.4820 5.4820 5.6020 5.6020 5.9331 5.9331 6.0330 6.0330 6.1045 6.1045 6.1796 6.1796 6.2301 6.2301 6.3121 6.3121 6.4971 6.4971 6.5202 6.5202 6.6868 6.6868 6.8286 6.8286 6.9729 6.9729 6.9838 6.9838 7.0826 7.0826 7.2655 7.2655 7.3193 7.3193 7.6712 7.6712 7.7682 7.7682 7.7850 7.7850 8.0115 8.0115 8.0237 8.0237 8.1698 8.1698 8.3395 8.3396 8.4089 8.4089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8216 0.8216 0.0037 0.0037 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1381 0.3526 ( 13285 PWs) bands (ev): 0.7752 0.7752 1.5250 1.5250 1.8189 1.8189 2.3578 2.3578 2.9660 2.9660 4.3974 4.3974 4.4953 4.4953 4.6443 4.6443 4.9141 4.9141 5.0744 5.0744 5.6350 5.6350 5.7451 5.7451 5.7997 5.7997 5.8412 5.8412 6.0801 6.0801 6.3522 6.3522 6.5114 6.5114 6.5428 6.5428 6.5601 6.5601 6.6445 6.6445 6.8349 6.8349 6.8774 6.8774 7.0676 7.0676 7.1110 7.1110 7.1408 7.1408 7.3991 7.3991 7.4450 7.4450 7.5170 7.5170 7.6273 7.6273 7.7500 7.7500 7.8074 7.8074 8.0806 8.0806 8.2221 8.2221 8.4840 8.4841 8.6009 8.6011 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 0.9914 0.9914 0.0138 0.0138 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1860 0.1058 ( 13273 PWs) bands (ev): 0.6660 0.6660 1.6941 1.6941 2.3127 2.3127 2.8693 2.8693 2.9182 2.9182 3.5665 3.5665 4.3792 4.3792 4.6724 4.6724 4.8282 4.8282 5.1771 5.1771 5.3615 5.3615 5.8052 5.8052 5.9390 5.9390 6.0995 6.0995 6.2175 6.2175 6.2855 6.2855 6.3858 6.3858 6.5102 6.5102 6.6120 6.6120 6.6285 6.6285 6.6716 6.6716 6.8944 6.8944 7.0043 7.0043 7.0735 7.0735 7.2170 7.2170 7.3107 7.3107 7.4536 7.4536 7.5112 7.5112 7.6533 7.6533 7.8047 7.8047 7.8491 7.8491 8.1090 8.1090 8.2038 8.2038 8.3123 8.3124 8.4241 8.4242 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 0.9449 0.9449 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1860 0.4584 ( 13264 PWs) bands (ev): 0.9756 0.9756 1.6444 1.6444 2.0477 2.0477 2.5285 2.5285 2.8170 2.8170 3.4987 3.4987 4.5159 4.5159 4.7255 4.7255 5.0154 5.0154 5.2215 5.2215 5.2497 5.2497 5.7271 5.7271 5.8812 5.8812 6.1814 6.1814 6.3018 6.3018 6.3897 6.3897 6.5744 6.5744 6.6083 6.6083 6.6779 6.6779 6.7080 6.7080 6.7289 6.7289 6.9140 6.9140 7.0511 7.0511 7.1765 7.1765 7.2962 7.2962 7.3579 7.3579 7.3888 7.3888 7.5794 7.5794 7.6507 7.6507 7.7517 7.7517 7.9087 7.9087 8.1058 8.1058 8.2644 8.2644 8.4468 8.4468 8.6183 8.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9540 0.9540 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1860-0.2469 ( 13282 PWs) bands (ev): 0.7641 0.7641 1.7472 1.7472 2.1268 2.1268 2.7504 2.7504 2.8773 2.8773 3.5378 3.5378 4.4735 4.4735 4.7137 4.7137 4.8234 4.8234 5.1549 5.1549 5.4338 5.4338 5.7440 5.7440 5.8604 5.8604 6.1511 6.1511 6.2822 6.2822 6.3550 6.3550 6.4636 6.4636 6.5430 6.5430 6.6042 6.6042 6.6336 6.6336 6.6731 6.6731 6.9574 6.9574 7.0124 7.0124 7.1531 7.1531 7.2162 7.2162 7.3348 7.3348 7.4850 7.4850 7.5562 7.5562 7.6593 7.6593 7.6876 7.6876 7.8175 7.8175 8.1847 8.1847 8.3110 8.3111 8.3861 8.3862 8.4835 8.4837 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 0.9165 0.9165 0.5788 0.5788 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6919 ev ! total energy = -128.73249303 Ry Harris-Foulkes estimate = -128.73249304 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 68.71998509 Ry hartree contribution = 0.67014757 Ry xc contribution = -80.28095010 Ry ewald contribution = -117.84049915 Ry smearing contrib. (-TS) = -0.00117644 Ry convergence has been achieved in 35 iterations Writing output data file Zr5Al3.save init_run : 13.40s CPU 13.60s WALL ( 1 calls) electrons : 532.06s CPU 535.83s WALL ( 1 calls) Called by init_run: wfcinit : 13.13s CPU 13.27s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 459.75s CPU 463.16s WALL ( 35 calls) sum_band : 68.55s CPU 68.83s WALL ( 35 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 36 calls) v_h : 0.01s CPU 0.02s WALL ( 36 calls) v_xc : 0.21s CPU 0.21s WALL ( 36 calls) newd : 3.30s CPU 3.33s WALL ( 36 calls) mix_rho : 0.26s CPU 0.27s WALL ( 35 calls) Called by c_bands: init_us_2 : 3.15s CPU 3.36s WALL ( 2556 calls) cegterg : 420.72s CPU 423.55s WALL ( 1260 calls) Called by sum_band: sum_band:bec : 8.44s CPU 8.48s WALL ( 1260 calls) addusdens : 1.48s CPU 1.50s WALL ( 35 calls) Called by *egterg: h_psi : 303.54s CPU 305.43s WALL ( 5530 calls) s_psi : 25.51s CPU 25.59s WALL ( 5530 calls) g_psi : 0.66s CPU 0.75s WALL ( 4234 calls) cdiaghg : 48.38s CPU 48.90s WALL ( 5494 calls) cegterg:over : 16.67s CPU 16.75s WALL ( 4234 calls) cegterg:upda : 15.64s CPU 15.61s WALL ( 4234 calls) cegterg:last : 7.86s CPU 7.89s WALL ( 1472 calls) cdiaghg:chol : 2.90s CPU 2.89s WALL ( 5494 calls) cdiaghg:inve : 1.96s CPU 1.86s WALL ( 5494 calls) cdiaghg:para : 3.26s CPU 3.33s WALL ( 10988 calls) Called by h_psi: h_psi:vloc : 242.57s CPU 244.36s WALL ( 5530 calls) h_psi:vnl : 59.91s CPU 59.94s WALL ( 5530 calls) add_vuspsi : 30.76s CPU 30.75s WALL ( 5530 calls) General routines calbec : 39.13s CPU 39.17s WALL ( 6790 calls) fft : 0.26s CPU 0.26s WALL ( 680 calls) fftw : 269.84s CPU 271.70s WALL ( 1176148 calls) Parallel routines fft_scatter : 76.33s CPU 76.53s WALL ( 1176828 calls) PWSCF : 9m11.23s CPU 9m17.85s WALL This run was terminated on: 19:24:26 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=