Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:33:32 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 33 9 2154 1619 235 Max 41 34 10 2163 1636 240 Sum 2933 2409 673 155363 117033 17063 bravais-lattice index = 14 lattice parameter (alat) = 10.6414 a.u. unit-cell volume = 1578.6008 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 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)= 10.641425 celldm(2)= 1.000000 celldm(3)= 1.310005 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.310005 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.763356 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6550025 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3275012 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3275012 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6550025 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3275012 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3275012 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2544520), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2544520), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2544520), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2544520), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2544520), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2544520), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 155363 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 117033 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 414, 140) NL pseudopotentials 0.96 Mb ( 207, 304) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2156) G-vector shells 0.01 Mb ( 971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.54 Mb ( 414, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.30 Mb ( 304, 2, 140) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 115.97268, renormalised to 116.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 19.5 secs total energy = -890.69590925 Ry Harris-Foulkes estimate = -894.52260313 Ry estimated scf accuracy < 4.90447673 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-03, avg # of iterations = 3.1 total cpu time spent up to now is 35.1 secs total energy = -885.92398641 Ry Harris-Foulkes estimate = -901.80279645 Ry estimated scf accuracy < 63.69843370 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-03, avg # of iterations = 3.5 total cpu time spent up to now is 50.9 secs total energy = -893.40098289 Ry Harris-Foulkes estimate = -894.26614451 Ry estimated scf accuracy < 3.26015427 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 62.2 secs total energy = -893.69177107 Ry Harris-Foulkes estimate = -893.73051309 Ry estimated scf accuracy < 0.13460181 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.8 total cpu time spent up to now is 80.0 secs total energy = -893.75647141 Ry Harris-Foulkes estimate = -893.77961603 Ry estimated scf accuracy < 0.06285676 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-05, avg # of iterations = 1.0 total cpu time spent up to now is 89.8 secs total energy = -893.75122763 Ry Harris-Foulkes estimate = -893.75986538 Ry estimated scf accuracy < 0.01854255 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 3.0 total cpu time spent up to now is 104.6 secs total energy = -893.76199654 Ry Harris-Foulkes estimate = -893.76263567 Ry estimated scf accuracy < 0.00425659 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 1.4 total cpu time spent up to now is 116.1 secs total energy = -893.76125947 Ry Harris-Foulkes estimate = -893.76207248 Ry estimated scf accuracy < 0.00237238 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 3.2 total cpu time spent up to now is 130.3 secs total energy = -893.76160129 Ry Harris-Foulkes estimate = -893.76162349 Ry estimated scf accuracy < 0.00011619 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.0 total cpu time spent up to now is 144.8 secs total energy = -893.76165303 Ry Harris-Foulkes estimate = -893.76165688 Ry estimated scf accuracy < 0.00001637 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.3 total cpu time spent up to now is 157.6 secs total energy = -893.76165677 Ry Harris-Foulkes estimate = -893.76165674 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 172.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14541 PWs) bands (ev): -46.9426 -46.9426 -46.9402 -46.9402 -46.9402 -46.9402 -46.9378 -46.9378 -19.0062 -19.0062 -18.9953 -18.9953 -18.9950 -18.9950 -18.9801 -18.9801 -18.8406 -18.8406 -18.8294 -18.8294 -18.8272 -18.8272 -18.8146 -18.8146 -18.8058 -18.8058 -18.7981 -18.7981 -18.7910 -18.7910 -18.7863 -18.7863 -13.8527 -13.8527 -13.5128 -13.5128 -13.5126 -13.5126 -13.2750 -13.2750 -13.2670 -13.2670 -13.2465 -13.2465 -13.2444 -13.2444 -13.2274 -13.2274 -1.1151 -1.1151 -0.6365 -0.6365 -0.6359 -0.6359 -0.4040 -0.4040 -0.3338 -0.3338 -0.3274 -0.3274 -0.2963 -0.2963 -0.2443 -0.2443 0.1103 0.1103 0.1125 0.1125 0.1903 0.1903 0.2185 0.2185 0.4344 0.4344 0.6417 0.6417 0.6479 0.6479 0.9041 0.9041 0.9432 0.9432 0.9432 0.9432 0.9843 0.9843 1.2779 1.2779 1.4140 1.4140 1.8801 1.8801 1.8908 1.8908 2.3781 2.3781 4.0284 4.0284 4.0541 4.0541 4.3532 4.3532 4.3710 4.3710 4.6047 4.6047 4.6483 4.6483 4.6569 4.6569 4.7267 4.7267 5.1326 5.1326 5.1539 5.1539 5.3674 5.3674 5.8343 5.8343 6.0334 6.0334 6.0447 6.0447 6.0931 6.0931 6.1523 6.1523 6.1588 6.1588 6.4861 6.4861 6.8724 6.8724 6.8798 6.8798 6.9643 6.9643 9.7724 9.7724 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 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2545 ( 14600 PWs) bands (ev): -46.9423 -46.9423 -46.9414 -46.9414 -46.9390 -46.9390 -46.9381 -46.9381 -19.0049 -19.0048 -19.0010 -19.0010 -18.9888 -18.9883 -18.9828 -18.9824 -18.8400 -18.8375 -18.8358 -18.8325 -18.8227 -18.8222 -18.8186 -18.8151 -18.8076 -18.8030 -18.7998 -18.7946 -18.7937 -18.7893 -18.7887 -18.7868 -13.7959 -13.7959 -13.6605 -13.6603 -13.3810 -13.3809 -13.2851 -13.2756 -13.2752 -13.2722 -13.2620 -13.2582 -13.2505 -13.2448 -13.2423 -13.2378 -1.0212 -1.0203 -0.8096 -0.8082 -0.5173 -0.5138 -0.4197 -0.4135 -0.3590 -0.3548 -0.3389 -0.3373 -0.3042 -0.2983 -0.2652 -0.2618 0.1540 0.1543 0.1835 0.1860 0.1966 0.1972 0.2643 0.2778 0.3456 0.3594 0.5355 0.5370 0.6760 0.6801 0.7304 0.7327 0.8441 0.8469 0.8475 0.8511 1.4340 1.4447 1.4579 1.4606 1.5190 1.5198 1.7457 1.7558 1.8008 1.8140 2.0903 2.0926 4.1317 4.1434 4.2207 4.2611 4.3293 4.3412 4.3442 4.3694 4.4751 4.5030 4.6281 4.6576 4.6973 4.7385 4.7979 4.8295 4.8418 4.9094 5.0511 5.0701 5.4936 5.5178 5.7459 5.7631 5.7761 5.8143 5.8349 5.8809 6.3617 6.3929 6.3930 6.4106 6.4146 6.4389 6.5949 6.5953 6.6904 6.7193 6.8282 6.8332 7.2354 7.2405 8.2801 8.2805 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 0.0132 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 14632 PWs) bands (ev): -46.9423 -46.9423 -46.9406 -46.9406 -46.9398 -46.9398 -46.9382 -46.9382 -19.0051 -19.0049 -18.9974 -18.9972 -18.9937 -18.9933 -18.9833 -18.9829 -18.8416 -18.8381 -18.8343 -18.8333 -18.8281 -18.8226 -18.8212 -18.8146 -18.8063 -18.7990 -18.7982 -18.7973 -18.7945 -18.7885 -18.7861 -18.7851 -13.8000 -13.8000 -13.5560 -13.5556 -13.4767 -13.4766 -13.3101 -13.3091 -13.2659 -13.2648 -13.2482 -13.2469 -13.2446 -13.2439 -13.2323 -13.2306 -1.0745 -1.0731 -0.7441 -0.7417 -0.6474 -0.6467 -0.4422 -0.4417 -0.3614 -0.3604 -0.3410 -0.3400 -0.2794 -0.2764 -0.2500 -0.2481 0.0359 0.0360 0.1024 0.1047 0.2101 0.2103 0.2501 0.2540 0.4090 0.4127 0.4830 0.4925 0.5926 0.5935 0.6957 0.7033 0.8701 0.8758 1.1448 1.1464 1.2183 1.2252 1.4404 1.4405 1.4493 1.4494 1.7915 1.7929 1.8235 1.8278 2.2615 2.2643 4.0918 4.1072 4.1504 4.1629 4.4029 4.4064 4.4889 4.5122 4.5591 4.5832 4.7615 4.8045 4.8337 4.8463 4.8980 4.9382 5.0206 5.0540 5.1382 5.1521 5.5184 5.5295 5.6644 5.6864 5.8745 5.8803 5.9623 5.9682 6.0338 6.0340 6.2320 6.2787 6.3262 6.3608 6.5011 6.5159 6.7398 6.7798 6.8565 6.8968 7.1718 7.1726 9.6738 9.6740 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 0.0022 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2545 ( 14617 PWs) bands (ev): -46.9420 -46.9420 -46.9413 -46.9413 -46.9391 -46.9391 -46.9384 -46.9384 -19.0039 -19.0037 -19.0007 -19.0005 -18.9898 -18.9895 -18.9852 -18.9848 -18.8403 -18.8369 -18.8368 -18.8350 -18.8241 -18.8225 -18.8213 -18.8174 -18.8048 -18.8013 -18.7980 -18.7973 -18.7917 -18.7891 -18.7866 -18.7861 -13.7505 -13.7505 -13.6390 -13.6388 -13.4079 -13.4076 -13.3336 -13.3316 -13.2685 -13.2650 -13.2544 -13.2500 -13.2449 -13.2438 -13.2395 -13.2369 -0.9993 -0.9979 -0.8377 -0.8367 -0.5876 -0.5857 -0.4888 -0.4882 -0.3544 -0.3528 -0.3194 -0.3159 -0.3082 -0.3069 -0.2750 -0.2713 0.1031 0.1048 0.1813 0.1822 0.2109 0.2187 0.2388 0.2476 0.2653 0.2785 0.4020 0.4044 0.6907 0.6946 0.7705 0.7721 0.9274 0.9299 0.9855 0.9883 1.2637 1.2658 1.4495 1.4522 1.5915 1.5940 1.6669 1.6750 1.8531 1.8585 2.1384 2.1404 4.1701 4.2014 4.2274 4.2613 4.3076 4.3547 4.4823 4.4959 4.5184 4.5288 4.6537 4.6910 4.9066 4.9205 4.9387 4.9748 5.0205 5.0339 5.2806 5.3107 5.3908 5.4072 5.5445 5.5596 5.7938 5.8048 5.8323 5.8426 6.1361 6.1538 6.3317 6.3359 6.4541 6.4967 6.6057 6.6335 6.7311 6.7460 6.8137 6.8299 7.5196 7.5201 8.5689 8.5695 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 0.9999 0.9624 0.8843 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 14616 PWs) bands (ev): -46.9414 -46.9414 -46.9414 -46.9414 -46.9390 -46.9390 -46.9390 -46.9390 -19.0015 -19.0015 -19.0013 -19.0013 -18.9892 -18.9892 -18.9887 -18.9887 -18.8393 -18.8393 -18.8358 -18.8358 -18.8276 -18.8276 -18.8189 -18.8189 -18.8012 -18.8012 -18.7964 -18.7964 -18.7912 -18.7912 -18.7846 -18.7846 -13.6743 -13.6743 -13.6741 -13.6741 -13.3919 -13.3919 -13.3914 -13.3914 -13.2563 -13.2563 -13.2537 -13.2537 -13.2424 -13.2424 -13.2385 -13.2385 -0.9397 -0.9397 -0.9374 -0.9374 -0.5860 -0.5860 -0.5851 -0.5851 -0.3518 -0.3518 -0.3517 -0.3517 -0.2623 -0.2623 -0.2589 -0.2589 0.1055 0.1055 0.1077 0.1077 0.1371 0.1371 0.1425 0.1425 0.3533 0.3533 0.3545 0.3545 0.7317 0.7317 0.7432 0.7432 0.8852 0.8852 0.8974 0.8974 1.4748 1.4748 1.4751 1.4751 1.6850 1.6850 1.6852 1.6852 1.9354 1.9354 1.9365 1.9365 4.1824 4.1824 4.1919 4.1919 4.5334 4.5334 4.5379 4.5379 4.6701 4.6701 4.6809 4.6809 5.0723 5.0723 5.0964 5.0964 5.3547 5.3547 5.3592 5.3592 5.4506 5.4506 5.4586 5.4586 5.6769 5.6769 5.7089 5.7089 6.1603 6.1603 6.1682 6.1682 6.4714 6.4714 6.5225 6.5225 6.7089 6.7089 6.7547 6.7547 8.1973 8.1973 8.1975 8.1975 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 0.9973 0.9973 0.9962 0.9962 0.2397 0.2397 0.1493 0.1493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2545 ( 14616 PWs) bands (ev): -46.9414 -46.9414 -46.9414 -46.9414 -46.9390 -46.9390 -46.9390 -46.9390 -19.0014 -19.0014 -19.0013 -19.0013 -18.9893 -18.9893 -18.9890 -18.9890 -18.8387 -18.8387 -18.8370 -18.8370 -18.8252 -18.8252 -18.8210 -18.8210 -18.8004 -18.8004 -18.7982 -18.7982 -18.7890 -18.7890 -18.7859 -18.7859 -13.6575 -13.6575 -13.6574 -13.6574 -13.4089 -13.4089 -13.4084 -13.4084 -13.2568 -13.2568 -13.2520 -13.2520 -13.2439 -13.2439 -13.2384 -13.2384 -0.9178 -0.9178 -0.9165 -0.9165 -0.6100 -0.6100 -0.6095 -0.6095 -0.3363 -0.3363 -0.3333 -0.3333 -0.2904 -0.2904 -0.2869 -0.2869 0.0943 0.0943 0.0996 0.0996 0.2113 0.2113 0.2222 0.2222 0.2835 0.2835 0.2900 0.2900 0.8035 0.8035 0.8085 0.8085 0.9381 0.9381 0.9454 0.9454 1.3579 1.3579 1.3644 1.3644 1.5594 1.5594 1.5610 1.5610 2.0732 2.0732 2.0782 2.0782 4.1819 4.1819 4.2439 4.2439 4.3445 4.3445 4.4202 4.4202 4.7355 4.7355 4.7633 4.7633 5.1950 5.1950 5.2085 5.2085 5.3259 5.3259 5.3466 5.3466 5.4871 5.4871 5.5137 5.5137 5.5832 5.5832 5.6044 5.6044 6.0303 6.0303 6.0440 6.0440 6.5780 6.5780 6.6262 6.6262 6.7060 6.7060 6.7524 6.7524 8.5512 8.5512 8.5523 8.5523 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 0.9997 0.9997 0.9985 0.9985 0.0211 0.0211 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 14626 PWs) bands (ev): -46.9419 -46.9419 -46.9402 -46.9402 -46.9402 -46.9402 -46.9385 -46.9385 -19.0039 -19.0036 -18.9970 -18.9964 -18.9948 -18.9946 -18.9859 -18.9854 -18.8415 -18.8366 -18.8365 -18.8333 -18.8301 -18.8266 -18.8214 -18.8186 -18.8031 -18.7980 -18.7959 -18.7951 -18.7942 -18.7896 -18.7852 -18.7848 -13.7497 -13.7497 -13.5231 -13.5200 -13.5145 -13.5107 -13.3394 -13.3389 -13.2693 -13.2667 -13.2526 -13.2498 -13.2474 -13.2437 -13.2359 -13.2338 -1.0429 -1.0414 -0.7708 -0.7702 -0.7152 -0.7116 -0.5157 -0.5155 -0.3610 -0.3608 -0.3499 -0.3474 -0.2736 -0.2716 -0.2542 -0.2521 0.0041 0.0106 0.0226 0.0315 0.0750 0.0783 0.2542 0.2551 0.4628 0.4664 0.5540 0.5592 0.6678 0.6740 0.6890 0.6946 0.7271 0.7315 1.1875 1.1904 1.2210 1.2284 1.5329 1.5345 1.5577 1.5595 1.6880 1.6880 1.8190 1.8196 2.1936 2.1959 4.2110 4.2129 4.2879 4.2972 4.4589 4.4965 4.5277 4.5528 4.6211 4.6886 4.7476 4.7686 4.9587 4.9753 5.0074 5.0266 5.0897 5.1312 5.1477 5.1521 5.5482 5.5552 5.5876 5.5970 5.9229 5.9464 5.9578 5.9610 6.0125 6.0211 6.2267 6.2335 6.2407 6.2639 6.5903 6.6066 6.6164 6.6495 6.7597 6.7916 7.4894 7.4899 9.8829 9.8836 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2545 ( 14613 PWs) bands (ev): -46.9417 -46.9417 -46.9411 -46.9411 -46.9394 -46.9394 -46.9387 -46.9387 -19.0029 -19.0026 -19.0000 -18.9997 -18.9912 -18.9909 -18.9874 -18.9870 -18.8410 -18.8388 -18.8359 -18.8347 -18.8263 -18.8252 -18.8221 -18.8203 -18.8023 -18.7991 -18.7972 -18.7958 -18.7916 -18.7900 -18.7853 -18.7851 -13.7062 -13.7061 -13.6104 -13.6103 -13.4299 -13.4294 -13.3615 -13.3605 -13.2715 -13.2686 -13.2608 -13.2584 -13.2470 -13.2460 -13.2408 -13.2389 -0.9828 -0.9814 -0.8536 -0.8527 -0.6535 -0.6510 -0.5614 -0.5601 -0.3494 -0.3472 -0.3302 -0.3258 -0.3036 -0.3012 -0.2833 -0.2796 0.0446 0.0456 0.1161 0.1191 0.1403 0.1425 0.1881 0.1899 0.3503 0.3543 0.3772 0.3790 0.6944 0.6982 0.8584 0.8636 0.9122 0.9159 1.1066 1.1099 1.1820 1.1858 1.4503 1.4524 1.5095 1.5137 1.7122 1.7139 1.9046 1.9075 2.1196 2.1198 4.2813 4.2855 4.3517 4.3759 4.4310 4.4486 4.5127 4.5254 4.5528 4.5670 4.6756 4.6824 5.0158 5.0437 5.0463 5.0778 5.1350 5.1598 5.2654 5.2889 5.4396 5.4548 5.4848 5.5012 5.8142 5.8272 5.8525 5.8597 6.0487 6.0717 6.2235 6.2340 6.4478 6.4853 6.5720 6.5957 6.6675 6.6749 6.7315 6.7443 7.8454 7.8458 8.8402 8.8409 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 0.4145 0.1875 0.0249 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 14630 PWs) bands (ev): -46.9411 -46.9411 -46.9411 -46.9411 -46.9394 -46.9394 -46.9394 -46.9394 -19.0004 -19.0004 -18.9998 -18.9998 -18.9915 -18.9915 -18.9909 -18.9909 -18.8395 -18.8395 -18.8343 -18.8343 -18.8308 -18.8308 -18.8224 -18.8224 -18.7991 -18.7991 -18.7932 -18.7932 -18.7917 -18.7917 -18.7849 -18.7849 -13.6300 -13.6300 -13.6296 -13.6296 -13.4262 -13.4262 -13.4243 -13.4243 -13.2617 -13.2617 -13.2583 -13.2583 -13.2439 -13.2439 -13.2406 -13.2406 -0.9277 -0.9277 -0.9257 -0.9257 -0.6648 -0.6648 -0.6627 -0.6627 -0.3561 -0.3561 -0.3546 -0.3546 -0.2646 -0.2646 -0.2623 -0.2623 0.0028 0.0028 0.0056 0.0056 0.0475 0.0475 0.0496 0.0496 0.5556 0.5556 0.5597 0.5597 0.7236 0.7236 0.7298 0.7298 0.8771 0.8771 0.8835 0.8835 1.3729 1.3729 1.3740 1.3740 1.7453 1.7453 1.7479 1.7479 1.9533 1.9533 1.9561 1.9561 4.3418 4.3418 4.3727 4.3727 4.5203 4.5203 4.5409 4.5409 4.7571 4.7571 4.7810 4.7810 5.0197 5.0197 5.0318 5.0318 5.3998 5.3998 5.4176 5.4176 5.5006 5.5006 5.5119 5.5119 5.8207 5.8207 5.8458 5.8458 6.1151 6.1151 6.1238 6.1238 6.3443 6.3443 6.3868 6.3868 6.6212 6.6212 6.6545 6.6545 8.5049 8.5049 8.5056 8.5056 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 0.9294 0.9294 0.7812 0.7812 0.0079 0.0079 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2545 ( 14628 PWs) bands (ev): -46.9411 -46.9411 -46.9411 -46.9411 -46.9394 -46.9394 -46.9394 -46.9394 -19.0003 -19.0003 -18.9999 -18.9999 -18.9915 -18.9915 -18.9911 -18.9911 -18.8406 -18.8406 -18.8350 -18.8350 -18.8277 -18.8277 -18.8236 -18.8236 -18.7986 -18.7986 -18.7957 -18.7957 -18.7903 -18.7903 -18.7847 -18.7847 -13.6149 -13.6149 -13.6146 -13.6146 -13.4319 -13.4319 -13.4310 -13.4310 -13.2650 -13.2650 -13.2624 -13.2624 -13.2492 -13.2492 -13.2461 -13.2461 -0.9102 -0.9102 -0.9088 -0.9088 -0.6835 -0.6835 -0.6817 -0.6817 -0.3406 -0.3406 -0.3373 -0.3373 -0.2951 -0.2951 -0.2919 -0.2919 0.0222 0.0222 0.0254 0.0254 0.0994 0.0994 0.1032 0.1032 0.4137 0.4137 0.4166 0.4166 0.7983 0.7983 0.8004 0.8004 0.9904 0.9904 0.9950 0.9950 1.2787 1.2787 1.2822 1.2822 1.6607 1.6607 1.6631 1.6631 2.0316 2.0316 2.0343 2.0343 4.3515 4.3515 4.3920 4.3920 4.4940 4.4940 4.5429 4.5429 4.7314 4.7314 4.7590 4.7590 5.0417 5.0417 5.0618 5.0618 5.4107 5.4107 5.4317 5.4317 5.5588 5.5588 5.5616 5.5616 5.7483 5.7483 5.7699 5.7699 5.9881 5.9881 6.0053 6.0053 6.4570 6.4570 6.5006 6.5006 6.5907 6.5907 6.6306 6.6306 8.8350 8.8350 8.8357 8.8357 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 0.8555 0.8555 0.5589 0.5589 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 14720 PWs) bands (ev): -46.9403 -46.9403 -46.9403 -46.9403 -46.9402 -46.9402 -46.9402 -46.9402 -18.9967 -18.9967 -18.9967 -18.9967 -18.9957 -18.9957 -18.9957 -18.9957 -18.8372 -18.8372 -18.8372 -18.8372 -18.8290 -18.8290 -18.8290 -18.8290 -18.7950 -18.7950 -18.7950 -18.7950 -18.7875 -18.7875 -18.7875 -18.7875 -13.5336 -13.5336 -13.5336 -13.5336 -13.5137 -13.5137 -13.5137 -13.5137 -13.2613 -13.2613 -13.2613 -13.2613 -13.2446 -13.2446 -13.2446 -13.2446 -0.8764 -0.8764 -0.8764 -0.8764 -0.7812 -0.7812 -0.7812 -0.7812 -0.3572 -0.3572 -0.3572 -0.3572 -0.2671 -0.2671 -0.2671 -0.2671 -0.0480 -0.0480 -0.0480 -0.0480 -0.0270 -0.0270 -0.0270 -0.0270 0.6422 0.6422 0.6422 0.6422 0.7762 0.7762 0.7762 0.7762 1.0408 1.0408 1.0408 1.0408 1.0595 1.0595 1.0595 1.0595 1.8805 1.8805 1.8805 1.8805 1.9453 1.9453 1.9453 1.9453 4.4487 4.4487 4.4487 4.4487 4.6563 4.6563 4.6563 4.6563 4.7636 4.7636 4.7636 4.7636 4.9665 4.9665 4.9665 4.9665 5.5562 5.5562 5.5562 5.5562 5.6559 5.6559 5.6559 5.6559 5.9660 5.9660 5.9660 5.9660 6.0639 6.0639 6.0639 6.0639 6.1558 6.1558 6.1558 6.1558 6.4675 6.4675 6.4675 6.4675 9.3693 9.3693 9.3695 9.3696 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2545 ( 14620 PWs) bands (ev): -46.9402 -46.9402 -46.9402 -46.9402 -46.9402 -46.9402 -46.9402 -46.9402 -18.9973 -18.9973 -18.9969 -18.9969 -18.9957 -18.9957 -18.9948 -18.9948 -18.8415 -18.8415 -18.8326 -18.8326 -18.8308 -18.8308 -18.8269 -18.8269 -18.7963 -18.7963 -18.7926 -18.7926 -18.7922 -18.7922 -18.7841 -18.7841 -13.5219 -13.5219 -13.5192 -13.5192 -13.5114 -13.5114 -13.5085 -13.5085 -13.2676 -13.2676 -13.2645 -13.2645 -13.2585 -13.2585 -13.2556 -13.2556 -0.8540 -0.8540 -0.8514 -0.8514 -0.8066 -0.8066 -0.8037 -0.8037 -0.3418 -0.3418 -0.3389 -0.3389 -0.2990 -0.2990 -0.2963 -0.2963 -0.0147 -0.0147 -0.0117 -0.0117 -0.0071 -0.0071 -0.0024 -0.0024 0.6109 0.6109 0.6109 0.6109 0.6643 0.6643 0.6671 0.6671 1.1042 1.1042 1.1151 1.1151 1.1276 1.1276 1.1398 1.1398 1.8671 1.8671 1.8716 1.8716 1.9012 1.9012 1.9060 1.9060 4.5586 4.5586 4.5624 4.5624 4.6888 4.6888 4.6942 4.6942 4.7466 4.7466 4.7516 4.7516 4.8128 4.8128 4.8301 4.8301 5.6188 5.6188 5.6321 5.6321 5.6634 5.6634 5.6773 5.6773 5.8749 5.8749 5.9107 5.9107 5.9468 5.9468 5.9726 5.9726 6.2536 6.2536 6.2893 6.2893 6.3997 6.3997 6.4262 6.4262 9.6103 9.6105 9.6116 9.6118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.4349 ev ! total energy = -893.76165715 Ry Harris-Foulkes estimate = -893.76165714 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -466.80952201 Ry hartree contribution = 303.86826322 Ry xc contribution = -241.19863064 Ry ewald contribution = -489.62083590 Ry smearing contrib. (-TS) = -0.00093182 Ry convergence has been achieved in 12 iterations Writing output data file NaFeO2.save init_run : 9.94s CPU 5.77s WALL ( 1 calls) electrons : 239.00s CPU 164.35s WALL ( 1 calls) Called by init_run: wfcinit : 8.54s CPU 4.97s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 188.44s CPU 138.04s WALL ( 12 calls) sum_band : 46.50s CPU 24.08s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.20s CPU 0.11s WALL ( 13 calls) newd : 3.62s CPU 1.97s WALL ( 13 calls) mix_rho : 0.21s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.17s WALL ( 300 calls) cegterg : 184.47s CPU 135.99s WALL ( 144 calls) Called by sum_band: sum_band:bec : 3.03s CPU 1.54s WALL ( 144 calls) addusdens : 1.06s CPU 0.65s WALL ( 12 calls) Called by *egterg: h_psi : 141.02s CPU 93.84s WALL ( 568 calls) s_psi : 6.01s CPU 4.88s WALL ( 568 calls) g_psi : 0.09s CPU 0.09s WALL ( 412 calls) cdiaghg : 30.14s CPU 28.81s WALL ( 556 calls) cegterg:over : 4.82s CPU 4.84s WALL ( 412 calls) cegterg:upda : 3.93s CPU 3.37s WALL ( 412 calls) cegterg:last : 1.28s CPU 1.25s WALL ( 144 calls) cdiaghg:chol : 1.15s CPU 1.07s WALL ( 556 calls) cdiaghg:inve : 0.86s CPU 0.85s WALL ( 556 calls) cdiaghg:para : 2.13s CPU 1.99s WALL ( 1112 calls) Called by h_psi: h_psi:vloc : 128.54s CPU 84.43s WALL ( 568 calls) h_psi:vnl : 12.25s CPU 9.27s WALL ( 568 calls) add_vuspsi : 6.10s CPU 4.57s WALL ( 568 calls) General routines calbec : 10.19s CPU 6.76s WALL ( 712 calls) fft : 0.82s CPU 0.46s WALL ( 387 calls) ffts : 0.20s CPU 0.09s WALL ( 100 calls) fftw : 160.80s CPU 100.37s WALL ( 257704 calls) interpolate : 0.36s CPU 0.18s WALL ( 100 calls) Parallel routines fft_scatter : 106.81s CPU 71.34s WALL ( 258191 calls) PWSCF : 4m16.34s CPU 2m59.48s WALL This run was terminated on: 2:36:31 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=