Program PWSCF v.5.4.0 starts on 20Mar2017 at 18: 6:56 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 33 19 5 1917 839 123 Max 34 20 6 1925 861 132 Sum 2383 1369 379 138309 61135 9029 bravais-lattice index = 14 lattice parameter (alat) = 10.2952 a.u. unit-cell volume = 1403.4713 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.295227 celldm(2)= 1.000000 celldm(3)= 1.485132 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.485132 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.673341 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops. (no inversion) found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 10 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 0.2244469), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2244469), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2244469), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2244469), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2244469), wk = 0.1600000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 138309 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 61135 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 222, 120) NL pseudopotentials 0.54 Mb ( 111, 317) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1919) G-vector shells 0.01 Mb ( 976) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 222, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.16 Mb ( 317, 2, 120) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.97321, renormalised to 100.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 14.1 secs total energy = -633.64105286 Ry Harris-Foulkes estimate = -637.15834873 Ry estimated scf accuracy < 4.46768277 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 5.0 total cpu time spent up to now is 24.7 secs total energy = -630.11459220 Ry Harris-Foulkes estimate = -641.74873485 Ry estimated scf accuracy < 43.11575410 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 4.7 total cpu time spent up to now is 35.1 secs total energy = -635.12881988 Ry Harris-Foulkes estimate = -637.40313139 Ry estimated scf accuracy < 10.07325425 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 4.9 total cpu time spent up to now is 43.8 secs total energy = -635.78566653 Ry Harris-Foulkes estimate = -636.87434770 Ry estimated scf accuracy < 14.99106362 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 2.1 total cpu time spent up to now is 49.6 secs total energy = -636.14065214 Ry Harris-Foulkes estimate = -636.28848431 Ry estimated scf accuracy < 0.70577913 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 4.1 total cpu time spent up to now is 56.7 secs total energy = -636.22121218 Ry Harris-Foulkes estimate = -636.24942386 Ry estimated scf accuracy < 0.36452852 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 62.1 secs total energy = -636.18316857 Ry Harris-Foulkes estimate = -636.22925306 Ry estimated scf accuracy < 0.24653748 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 2.4 total cpu time spent up to now is 67.8 secs total energy = -636.19006127 Ry Harris-Foulkes estimate = -636.19962259 Ry estimated scf accuracy < 0.08491603 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 7.2 total cpu time spent up to now is 76.7 secs total energy = -636.20171190 Ry Harris-Foulkes estimate = -636.20442808 Ry estimated scf accuracy < 0.01394400 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.39E-05, avg # of iterations = 6.8 total cpu time spent up to now is 85.3 secs total energy = -636.20322456 Ry Harris-Foulkes estimate = -636.20352827 Ry estimated scf accuracy < 0.00103587 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 6.3 total cpu time spent up to now is 95.7 secs total energy = -636.20363458 Ry Harris-Foulkes estimate = -636.20377761 Ry estimated scf accuracy < 0.00074789 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 1.7 total cpu time spent up to now is 100.9 secs total energy = -636.20369398 Ry Harris-Foulkes estimate = -636.20371900 Ry estimated scf accuracy < 0.00019469 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.4 total cpu time spent up to now is 107.3 secs total energy = -636.20372003 Ry Harris-Foulkes estimate = -636.20372133 Ry estimated scf accuracy < 0.00000517 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-09, avg # of iterations = 4.8 total cpu time spent up to now is 117.1 secs total energy = -636.20372344 Ry Harris-Foulkes estimate = -636.20372430 Ry estimated scf accuracy < 0.00000398 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 1.9 total cpu time spent up to now is 122.5 secs total energy = -636.20372329 Ry Harris-Foulkes estimate = -636.20372402 Ry estimated scf accuracy < 0.00000625 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 2.5 total cpu time spent up to now is 128.2 secs total energy = -636.20372363 Ry Harris-Foulkes estimate = -636.20372366 Ry estimated scf accuracy < 0.00000018 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 4.8 total cpu time spent up to now is 136.6 secs total energy = -636.20372370 Ry Harris-Foulkes estimate = -636.20372371 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-11, avg # of iterations = 3.2 total cpu time spent up to now is 142.7 secs total energy = -636.20372370 Ry Harris-Foulkes estimate = -636.20372371 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 3.1 total cpu time spent up to now is 149.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7653 PWs) bands (ev): -28.4271 -28.4271 -20.4305 -20.4305 -13.3163 -13.3163 -13.2783 -13.2783 -12.2904 -12.2904 -12.2727 -12.2727 -12.2512 -12.2512 -12.2335 -12.2335 -11.1613 -11.1613 -10.0641 -10.0641 -9.9175 -9.9175 -8.7177 -8.7177 -8.5174 -8.5174 -7.0244 -7.0244 -5.0664 -5.0664 -4.9010 -4.9010 -1.1083 -1.1083 -1.0915 -1.0915 -1.0727 -1.0727 -1.0656 -1.0656 -0.6757 -0.6757 -0.6706 -0.6706 0.6998 0.6998 0.7143 0.7143 1.1202 1.1202 1.1354 1.1354 1.7506 1.7506 1.9281 1.9281 1.9738 1.9738 2.0117 2.0117 2.0685 2.0685 2.2725 2.2725 3.7573 3.7573 3.8221 3.8221 3.8381 3.8381 4.4754 4.4754 5.2180 5.2180 5.2559 5.2559 6.7355 6.7355 6.7428 6.7428 6.7630 6.7630 6.8333 6.8333 6.8596 6.8596 7.0780 7.0780 7.1388 7.1388 7.1431 7.1431 7.1810 7.1810 7.9320 7.9320 7.9337 7.9337 8.0167 8.0167 8.4174 8.4174 9.3968 9.3968 9.4388 9.4388 9.4725 9.4725 9.4911 9.4911 9.5217 9.5217 10.5317 10.5317 10.8185 10.8185 11.6163 11.6165 11.6943 11.6947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2244 ( 7630 PWs) bands (ev): -28.4270 -28.4270 -20.4306 -20.4306 -13.3132 -13.3132 -13.2810 -13.2810 -12.2869 -12.2869 -12.2762 -12.2762 -12.2477 -12.2477 -12.2370 -12.2370 -11.1610 -11.1610 -10.0630 -10.0630 -9.9175 -9.9175 -8.7020 -8.7020 -8.5339 -8.5339 -7.0265 -7.0265 -5.0703 -5.0703 -4.9015 -4.9015 -1.1055 -1.1052 -1.0895 -1.0895 -1.0753 -1.0750 -1.0674 -1.0674 -0.6965 -0.6965 -0.6490 -0.6490 0.7789 0.7789 0.7936 0.7940 1.0259 1.0259 1.0406 1.0409 1.7557 1.7557 1.9375 1.9375 1.9810 1.9814 2.0012 2.0012 2.0619 2.0625 2.3146 2.3146 3.8239 3.8239 3.8257 3.8257 3.8346 3.8346 4.1568 4.1568 5.3166 5.3166 5.3557 5.3571 6.4812 6.4812 6.4948 6.5153 6.8245 6.8471 6.8471 6.8520 6.9918 6.9999 7.0578 7.0578 7.3750 7.3963 7.3963 7.3990 7.4248 7.4248 7.9098 7.9098 7.9152 7.9230 8.2666 8.2666 8.8091 8.8091 9.2072 9.2072 9.4261 9.4261 9.4762 9.4762 9.4799 9.4800 9.5259 9.5260 9.8097 9.8097 10.3721 10.3721 11.2842 11.2842 11.7037 11.7037 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 0.5468 0.5468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 7623 PWs) bands (ev): -28.4269 -28.4269 -20.4293 -20.4293 -13.2688 -13.2688 -13.2214 -13.2214 -12.3440 -12.3440 -12.3214 -12.3214 -12.2692 -12.2692 -12.2489 -12.2489 -11.1622 -11.1622 -10.0684 -10.0684 -9.9207 -9.9207 -8.7272 -8.7272 -8.5095 -8.5095 -7.0166 -7.0166 -5.0721 -5.0721 -4.8885 -4.8885 -1.1911 -1.1911 -1.1748 -1.1748 -1.0216 -1.0216 -0.9945 -0.9945 -0.4745 -0.4745 -0.4659 -0.4659 0.7180 0.7180 0.7332 0.7332 1.1069 1.1069 1.1217 1.1217 1.6794 1.6794 1.7920 1.7920 1.8646 1.8646 1.9212 1.9212 2.0005 2.0005 2.2048 2.2048 3.4608 3.4608 3.5087 3.5087 3.7803 3.7803 4.3742 4.3742 5.3229 5.3229 5.4419 5.4419 6.6941 6.6941 6.8066 6.8066 6.8784 6.8784 6.9075 6.9075 6.9928 6.9928 7.2823 7.2823 7.3960 7.3960 7.5220 7.5220 7.7574 7.7574 7.9257 7.9257 8.1580 8.1580 8.2558 8.2558 8.6502 8.6502 9.0027 9.0027 9.2605 9.2605 9.4627 9.4627 9.4876 9.4876 9.7145 9.7145 10.7493 10.7493 10.8189 10.8189 10.9960 10.9960 11.4828 11.4828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2244 ( 7635 PWs) bands (ev): -28.4269 -28.4269 -20.4294 -20.4294 -13.2639 -13.2638 -13.2263 -13.2262 -12.3390 -12.3388 -12.3266 -12.3264 -12.2653 -12.2652 -12.2529 -12.2529 -11.1618 -11.1618 -10.0672 -10.0672 -9.9206 -9.9206 -8.7173 -8.7173 -8.5197 -8.5197 -7.0192 -7.0190 -5.0768 -5.0767 -4.8888 -4.8888 -1.1938 -1.1920 -1.1727 -1.1709 -1.0199 -1.0197 -0.9959 -0.9957 -0.4859 -0.4858 -0.4546 -0.4544 0.7762 0.7765 0.7936 0.7939 1.0295 1.0299 1.0520 1.0526 1.6901 1.6954 1.7802 1.7853 1.8229 1.8231 1.9239 1.9242 1.9949 1.9951 2.3314 2.3323 3.4735 3.4737 3.4973 3.4974 3.7935 3.7944 4.0714 4.0717 5.4075 5.4077 5.5787 5.5802 6.5156 6.5160 6.5836 6.5892 6.9910 6.9972 7.0567 7.0672 7.1812 7.2010 7.3301 7.3455 7.4119 7.4207 7.7438 7.7518 7.8254 7.8271 8.0026 8.0171 8.1280 8.1322 8.3143 8.3212 8.8014 8.8029 9.1267 9.1277 9.2742 9.2752 9.4474 9.4479 9.4943 9.4949 9.6297 9.6300 10.0138 10.0153 10.4197 10.4199 11.3278 11.3280 11.5548 11.5626 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 0.6798 0.6553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 7628 PWs) bands (ev): -28.4268 -28.4268 -20.4273 -20.4273 -13.1731 -13.1731 -13.1074 -13.1074 -12.4707 -12.4707 -12.4425 -12.4425 -12.2770 -12.2770 -12.2537 -12.2537 -11.1638 -11.1638 -10.0756 -10.0756 -9.9255 -9.9255 -8.7452 -8.7452 -8.4936 -8.4936 -7.0047 -7.0047 -5.0823 -5.0823 -4.8655 -4.8655 -1.3053 -1.3053 -1.2525 -1.2525 -0.8797 -0.8797 -0.8583 -0.8583 -0.1657 -0.1657 -0.1519 -0.1519 0.7297 0.7297 0.7401 0.7401 1.0486 1.0486 1.0929 1.0929 1.3992 1.3992 1.5542 1.5542 1.7588 1.7588 1.8158 1.8158 1.8940 1.8940 2.1394 2.1394 3.0491 3.0491 3.1275 3.1275 3.8428 3.8428 4.1941 4.1941 5.4061 5.4061 5.7998 5.7998 6.6926 6.6926 6.8499 6.8499 6.9475 6.9475 6.9782 6.9782 7.2384 7.2384 7.4537 7.4537 7.6566 7.6566 8.1154 8.1154 8.1942 8.1942 8.4993 8.4993 8.5545 8.5545 8.7957 8.7957 8.9178 8.9178 8.9483 8.9483 9.1897 9.1897 9.4693 9.4693 9.4982 9.4982 9.9248 9.9248 10.4695 10.4695 10.6800 10.6800 10.9046 10.9046 11.0806 11.0806 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 0.7634 0.7634 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2244 ( 7633 PWs) bands (ev): -28.4268 -28.4268 -20.4274 -20.4274 -13.1654 -13.1651 -13.1155 -13.1152 -12.4642 -12.4631 -12.4502 -12.4489 -12.2727 -12.2727 -12.2581 -12.2580 -11.1631 -11.1631 -10.0740 -10.0740 -9.9253 -9.9253 -8.7426 -8.7425 -8.4958 -8.4958 -7.0082 -7.0079 -5.0884 -5.0882 -4.8658 -4.8658 -1.2938 -1.2891 -1.2649 -1.2603 -0.8791 -0.8789 -0.8585 -0.8583 -0.1642 -0.1636 -0.1546 -0.1539 0.7184 0.7192 0.7934 0.7934 1.0251 1.0254 1.0644 1.0645 1.4411 1.4428 1.5270 1.5291 1.6604 1.6617 1.8221 1.8224 1.8864 1.8875 2.3240 2.3263 3.0668 3.0671 3.1070 3.1073 3.7923 3.7928 3.9554 3.9559 5.4828 5.4831 5.9055 5.9079 6.5629 6.5642 6.7268 6.7285 7.1657 7.1658 7.2260 7.2331 7.2609 7.2709 7.5990 7.6090 7.6789 7.6794 7.9201 7.9334 8.2276 8.2633 8.5240 8.5593 8.6474 8.6963 8.7885 8.7967 8.9172 8.9173 9.0004 9.0109 9.4640 9.4644 9.4970 9.4997 9.5600 9.5632 9.7693 9.7693 10.1140 10.1174 10.6063 10.6140 10.9705 10.9801 11.1190 11.1194 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 0.9998 0.8455 0.7502 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 7633 PWs) bands (ev): -28.4268 -28.4268 -20.4277 -20.4277 -13.1936 -13.1930 -13.1335 -13.1316 -12.4556 -12.4379 -12.4221 -12.4035 -12.2825 -12.2647 -12.2640 -12.2474 -11.1654 -11.1616 -10.0774 -10.0709 -9.9334 -9.9159 -8.7482 -8.7346 -8.5014 -8.4926 -7.0271 -6.9865 -5.0897 -5.0676 -4.8996 -4.8437 -1.2498 -1.2451 -1.2353 -1.2249 -0.9417 -0.9352 -0.9277 -0.9100 -0.2371 -0.2322 -0.2305 -0.2250 0.6835 0.6950 0.7831 0.7896 1.0693 1.0741 1.0982 1.1028 1.4725 1.4942 1.5553 1.5749 1.7623 1.7664 1.9193 1.9350 1.9608 1.9743 2.1457 2.1588 3.0544 3.0612 3.1166 3.1207 3.8299 3.8301 4.2289 4.2300 5.3586 5.3773 5.7517 5.7656 6.7431 6.7557 6.8048 6.8177 6.8523 6.8583 7.0209 7.0221 7.2765 7.3004 7.3545 7.3560 7.5330 7.5430 8.1727 8.1872 8.2963 8.3071 8.3417 8.3567 8.4122 8.4205 8.6442 8.6503 8.7061 8.7308 8.9732 8.9909 9.0998 9.1040 9.4487 9.4496 9.4666 9.4700 9.8657 9.8681 10.5361 10.5421 10.7997 10.8017 10.9551 10.9764 11.2037 11.2041 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 0.9996 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.2244 ( 7630 PWs) bands (ev): -28.4268 -28.4268 -20.4278 -20.4278 -13.1866 -13.1858 -13.1406 -13.1388 -12.4474 -12.4309 -12.4289 -12.4118 -12.2792 -12.2679 -12.2611 -12.2506 -11.1648 -11.1609 -10.0759 -10.0693 -9.9333 -9.9157 -8.7447 -8.7307 -8.5050 -8.4959 -7.0303 -6.9896 -5.0956 -5.0732 -4.9000 -4.8437 -1.2540 -1.2440 -1.2278 -1.2188 -0.9442 -0.9322 -0.9272 -0.9156 -0.2410 -0.2340 -0.2285 -0.2219 0.7337 0.7436 0.7923 0.7992 1.0076 1.0185 1.0810 1.0901 1.5005 1.5220 1.5477 1.5670 1.6742 1.6755 1.9082 1.9252 1.9693 1.9882 2.3236 2.3271 3.0689 3.0750 3.1006 3.1053 3.7936 3.7964 3.9791 3.9809 5.4346 5.4532 5.8655 5.8830 6.5000 6.5001 6.7788 6.7911 7.0668 7.0891 7.1935 7.2138 7.2890 7.3164 7.4851 7.5129 7.6622 7.6706 8.0689 8.0938 8.2893 8.3265 8.3703 8.3937 8.4561 8.4807 8.6097 8.6380 8.7166 8.7387 9.0528 9.0556 9.4327 9.4380 9.4617 9.4704 9.4801 9.4935 9.7424 9.7487 10.1357 10.1363 10.5537 10.5597 11.1432 11.1555 11.1936 11.2158 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 0.9991 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 7674 PWs) bands (ev): -28.4267 -28.4267 -20.4267 -20.4267 -13.1341 -13.1325 -13.0659 -13.0614 -12.5367 -12.5153 -12.4966 -12.4716 -12.2843 -12.2700 -12.2626 -12.2491 -11.1674 -11.1613 -10.0828 -10.0723 -9.9411 -9.9130 -8.7621 -8.7398 -8.4960 -8.4811 -7.0332 -6.9687 -5.0996 -5.0635 -4.9064 -4.8164 -1.2618 -1.2571 -1.2494 -1.2438 -0.9239 -0.9053 -0.8625 -0.8373 -0.1053 -0.0961 -0.0926 -0.0838 0.6515 0.6638 0.8178 0.8215 1.0398 1.0475 1.0809 1.0861 1.3068 1.3348 1.5002 1.5278 1.7167 1.7215 1.9427 1.9446 1.9614 1.9696 2.1315 2.1535 2.8010 2.8130 2.8467 2.8514 3.8922 3.8927 4.1100 4.1118 5.3761 5.3895 5.9939 5.9991 6.7438 6.7548 6.8481 6.8534 6.9090 6.9179 7.0087 7.0110 7.1806 7.1985 7.5518 7.5568 7.7415 7.7452 8.1344 8.1366 8.3678 8.3947 8.6754 8.7063 8.7240 8.7280 8.8893 8.9027 9.0578 9.0982 9.2230 9.2543 9.3465 9.3702 9.4643 9.4700 9.4839 9.4842 9.9599 9.9878 10.4433 10.4673 10.6300 10.6493 10.6537 10.6764 10.8304 10.8472 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 0.9996 0.9984 0.9979 0.0033 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2244 ( 7637 PWs) bands (ev): -28.4267 -28.4267 -20.4268 -20.4268 -13.1266 -13.1247 -13.0737 -13.0694 -12.5267 -12.5069 -12.5042 -12.4826 -12.2817 -12.2726 -12.2601 -12.2515 -11.1666 -11.1604 -10.0811 -10.0705 -9.9410 -9.9127 -8.7615 -8.7391 -8.4958 -8.4811 -7.0370 -6.9723 -5.1063 -5.0697 -4.9071 -4.8164 -1.2724 -1.2616 -1.2395 -1.2265 -0.9098 -0.8896 -0.8782 -0.8544 -0.1022 -0.0958 -0.0930 -0.0868 0.6987 0.7103 0.7888 0.7947 0.9856 0.9985 1.1097 1.1180 1.3469 1.3751 1.4662 1.4939 1.6305 1.6351 1.9156 1.9380 1.9722 1.9959 2.3153 2.3202 2.8111 2.8202 2.8360 2.8436 3.8286 3.8329 3.9075 3.9106 5.4437 5.4572 6.0497 6.0603 6.5251 6.5255 6.8537 6.8634 7.0981 7.1032 7.3018 7.3167 7.3544 7.3804 7.5645 7.5817 7.7467 7.7831 8.0194 8.0424 8.1388 8.1557 8.7565 8.7607 8.8951 8.9077 9.0179 9.0555 9.1441 9.1637 9.2434 9.2767 9.4561 9.4746 9.4851 9.4944 9.6330 9.6399 9.9041 9.9149 9.9933 9.9997 10.5759 10.5796 10.7010 10.7085 10.8538 10.8884 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 0.9829 0.9769 0.0022 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.8116 ev ! total energy = -636.20372370 Ry Harris-Foulkes estimate = -636.20372371 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.70361342 Ry hartree contribution = 201.01960092 Ry xc contribution = -222.35792816 Ry ewald contribution = -361.16124659 Ry smearing contrib. (-TS) = -0.00053645 Ry convergence has been achieved in 19 iterations Writing output data file BaSrxFeO2x4.save init_run : 6.24s CPU 3.38s WALL ( 1 calls) electrons : 210.28s CPU 143.02s WALL ( 1 calls) Called by init_run: wfcinit : 4.58s CPU 2.41s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 166.93s CPU 117.67s WALL ( 19 calls) sum_band : 33.00s CPU 18.11s WALL ( 19 calls) v_of_rho : 0.56s CPU 0.29s WALL ( 20 calls) v_h : 0.10s CPU 0.05s WALL ( 20 calls) v_xc : 0.46s CPU 0.24s WALL ( 20 calls) newd : 9.19s CPU 5.14s WALL ( 20 calls) mix_rho : 0.46s CPU 0.23s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.18s WALL ( 390 calls) cegterg : 163.38s CPU 115.73s WALL ( 190 calls) Called by sum_band: sum_band:bec : 5.30s CPU 2.69s WALL ( 190 calls) addusdens : 3.23s CPU 2.11s WALL ( 19 calls) Called by *egterg: h_psi : 103.18s CPU 64.39s WALL ( 931 calls) s_psi : 7.78s CPU 4.86s WALL ( 931 calls) g_psi : 0.08s CPU 0.05s WALL ( 731 calls) cdiaghg : 43.12s CPU 38.64s WALL ( 921 calls) cegterg:over : 4.50s CPU 3.95s WALL ( 731 calls) cegterg:upda : 3.49s CPU 2.52s WALL ( 731 calls) cegterg:last : 0.80s CPU 0.80s WALL ( 190 calls) cdiaghg:chol : 1.64s CPU 1.48s WALL ( 921 calls) cdiaghg:inve : 1.17s CPU 1.08s WALL ( 921 calls) cdiaghg:para : 2.92s CPU 2.65s WALL ( 1842 calls) Called by h_psi: h_psi:vloc : 87.08s CPU 54.30s WALL ( 931 calls) h_psi:vnl : 15.98s CPU 10.01s WALL ( 931 calls) add_vuspsi : 8.87s CPU 5.49s WALL ( 931 calls) General routines calbec : 10.79s CPU 6.42s WALL ( 1121 calls) fft : 1.78s CPU 0.93s WALL ( 604 calls) ffts : 0.22s CPU 0.11s WALL ( 156 calls) fftw : 103.05s CPU 62.88s WALL ( 284020 calls) interpolate : 0.59s CPU 0.30s WALL ( 156 calls) Parallel routines fft_scatter : 77.96s CPU 48.08s WALL ( 284780 calls) PWSCF : 3m43.15s CPU 2m36.98s WALL This run was terminated on: 18: 9:33 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=