Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:21: 2 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 72 processors 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 k-point group (pool) 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 1919 839 123 Max 34 20 6 1927 860 134 Sum 2383 1369 379 138525 61363 9077 bravais-lattice index = 14 lattice parameter (alat) = 10.2990 a.u. unit-cell volume = 1406.2378 (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)= 10.299007 celldm(2)= 1.000000 celldm(3)= 1.486422 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 1.486422 ) 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 0.672756 ) 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., with 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 inversion 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 [0,1,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2242521), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2242521), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2242521), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2242521), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2242521), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.2242521), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.2242521), wk = 0.0800000 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 = 0.0800000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 138525 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 61363 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 232, 120) NL pseudopotentials 0.56 Mb ( 116, 317) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1927) G-vector shells 0.01 Mb ( 938) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 232, 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= -0.000002 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 7.1 secs per-process dynamical memory: 72.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 10.8 secs total energy = -634.21186144 Ry Harris-Foulkes estimate = -638.24609673 Ry estimated scf accuracy < 5.12083824 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 3.9 total cpu time spent up to now is 17.9 secs total energy = -629.56407933 Ry Harris-Foulkes estimate = -646.43347360 Ry estimated scf accuracy < 67.51779675 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 4.1 total cpu time spent up to now is 24.7 secs total energy = -637.29830918 Ry Harris-Foulkes estimate = -638.16222994 Ry estimated scf accuracy < 3.02187408 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 2.2 total cpu time spent up to now is 28.8 secs total energy = -637.49125168 Ry Harris-Foulkes estimate = -637.56304332 Ry estimated scf accuracy < 0.29019135 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 4.4 total cpu time spent up to now is 36.0 secs total energy = -637.61981770 Ry Harris-Foulkes estimate = -637.63932073 Ry estimated scf accuracy < 0.08084449 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-05, avg # of iterations = 1.2 total cpu time spent up to now is 39.7 secs total energy = -637.60669041 Ry Harris-Foulkes estimate = -637.62994880 Ry estimated scf accuracy < 0.04399010 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 3.0 total cpu time spent up to now is 45.3 secs total energy = -637.62127128 Ry Harris-Foulkes estimate = -637.62702831 Ry estimated scf accuracy < 0.02941166 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 48.9 secs total energy = -637.62023280 Ry Harris-Foulkes estimate = -637.62260453 Ry estimated scf accuracy < 0.00678465 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-06, avg # of iterations = 3.0 total cpu time spent up to now is 54.6 secs total energy = -637.62229772 Ry Harris-Foulkes estimate = -637.62258486 Ry estimated scf accuracy < 0.00127681 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 58.2 secs total energy = -637.62223614 Ry Harris-Foulkes estimate = -637.62236477 Ry estimated scf accuracy < 0.00030932 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 63.9 secs total energy = -637.62233900 Ry Harris-Foulkes estimate = -637.62242555 Ry estimated scf accuracy < 0.00022999 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 3.1 total cpu time spent up to now is 68.2 secs total energy = -637.62234581 Ry Harris-Foulkes estimate = -637.62235611 Ry estimated scf accuracy < 0.00003392 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 4.1 total cpu time spent up to now is 74.8 secs total energy = -637.62236861 Ry Harris-Foulkes estimate = -637.62237015 Ry estimated scf accuracy < 0.00000480 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 1.7 total cpu time spent up to now is 78.6 secs total energy = -637.62236810 Ry Harris-Foulkes estimate = -637.62236886 Ry estimated scf accuracy < 0.00000189 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 3.6 total cpu time spent up to now is 84.4 secs total energy = -637.62236877 Ry Harris-Foulkes estimate = -637.62236884 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 3.2 total cpu time spent up to now is 89.9 secs total energy = -637.62236880 Ry Harris-Foulkes estimate = -637.62236881 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 1.3 total cpu time spent up to now is 93.6 secs total energy = -637.62236880 Ry Harris-Foulkes estimate = -637.62236880 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 3.2 total cpu time spent up to now is 98.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7677 PWs) bands (ev): -27.1522 -27.1522 -19.8055 -19.8055 -11.7604 -11.7604 -11.6472 -11.6472 -11.2145 -11.2145 -11.1483 -11.1483 -11.0508 -11.0508 -11.0410 -11.0410 -10.8817 -10.8817 -10.7430 -10.7430 -9.7248 -9.7248 -8.7097 -8.7097 -8.6186 -8.6186 -6.4015 -6.4015 -4.4190 -4.4190 -4.4003 -4.4003 1.5294 1.5294 1.6583 1.6583 1.9176 1.9176 1.9199 1.9199 1.9453 1.9453 2.0133 2.0133 2.0160 2.0160 2.1156 2.1156 2.1686 2.1686 2.1858 2.1858 2.4009 2.4009 2.5223 2.5223 2.5272 2.5272 2.7715 2.7715 2.7917 2.7917 3.0686 3.0686 3.1650 3.1650 3.2679 3.2679 3.3316 3.3316 3.9538 3.9538 3.9838 3.9838 3.9843 3.9843 4.3392 4.3392 4.3766 4.3766 6.5880 6.5880 6.6287 6.6287 6.6336 6.6336 6.6469 6.6469 7.0838 7.0838 7.0917 7.0917 7.1455 7.1455 7.3673 7.3673 7.3819 7.3819 7.7135 7.7135 7.7374 7.7374 7.9548 7.9548 7.9779 7.9779 8.0395 8.0395 8.7699 8.7699 9.1484 9.1484 9.2147 9.2147 9.3972 9.3972 9.4041 9.4041 9.4582 9.4583 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 0.9998 0.9998 0.0006 0.0006 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 k = 0.0000 0.0000 0.2243 ( 7654 PWs) bands (ev): -27.1522 -27.1522 -19.8056 -19.8056 -11.7887 -11.7887 -11.5919 -11.5919 -11.2093 -11.2093 -11.1429 -11.1429 -11.0588 -11.0588 -11.0468 -11.0468 -10.9153 -10.9153 -10.7428 -10.7428 -9.7193 -9.7193 -8.7090 -8.7090 -8.6138 -8.6138 -6.4029 -6.4029 -4.4199 -4.4199 -4.4040 -4.4040 1.5201 1.5201 1.6223 1.6223 1.9495 1.9495 1.9526 1.9526 1.9945 1.9945 1.9981 1.9981 2.0003 2.0003 2.0970 2.0970 2.2235 2.2235 2.2450 2.2450 2.4588 2.4588 2.5432 2.5432 2.5447 2.5447 2.7093 2.7093 2.7199 2.7199 3.0039 3.0039 3.1527 3.1527 3.2097 3.2097 3.3579 3.3579 3.7465 3.7465 4.1067 4.1067 4.1140 4.1140 4.3018 4.3018 4.3398 4.3398 6.5766 6.5766 6.6277 6.6277 6.6404 6.6404 6.6569 6.6569 7.1215 7.1215 7.1633 7.1633 7.2394 7.2394 7.3812 7.3812 7.3814 7.3814 7.6711 7.6711 7.6897 7.6897 7.9814 7.9814 8.0105 8.0105 8.0454 8.0454 8.5470 8.5470 9.1940 9.1940 9.2590 9.2590 9.2832 9.2832 9.3612 9.3612 9.4140 9.4140 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 0.0001 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 k = 0.0000 0.2309-0.0000 ( 7647 PWs) bands (ev): -27.1521 -27.1521 -19.8034 -19.8034 -11.6921 -11.6921 -11.6320 -11.6320 -11.2258 -11.2258 -11.1636 -11.1636 -11.0962 -11.0962 -11.0847 -11.0847 -10.8791 -10.8791 -10.7476 -10.7476 -9.7196 -9.7196 -8.7090 -8.7090 -8.6128 -8.6128 -6.3938 -6.3938 -4.4192 -4.4192 -4.3892 -4.3892 1.4899 1.4899 1.5641 1.5641 1.6445 1.6445 1.8933 1.8933 1.9248 1.9248 1.9661 1.9661 1.9803 1.9803 2.0749 2.0749 2.2450 2.2450 2.2669 2.2669 2.4193 2.4193 2.5139 2.5139 2.5846 2.5846 2.7405 2.7405 2.9594 2.9594 3.0471 3.0471 3.2113 3.2113 3.3282 3.3282 3.5023 3.5023 3.7932 3.7932 4.0376 4.0376 4.1539 4.1539 4.2837 4.2837 4.3782 4.3782 6.5295 6.5295 6.6060 6.6060 6.7974 6.7974 6.9531 6.9531 6.9820 6.9820 7.0275 7.0275 7.1426 7.1426 7.4701 7.4701 7.5226 7.5226 7.6727 7.6727 7.7129 7.7129 7.9828 7.9828 8.0467 8.0467 8.1412 8.1412 8.8617 8.8617 8.9874 8.9874 9.0376 9.0376 9.1234 9.1234 9.2849 9.2849 9.3744 9.3744 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 0.0001 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 k = 0.0000 0.2309 0.2243 ( 7649 PWs) bands (ev): -27.1521 -27.1521 -19.8035 -19.8035 -11.7268 -11.7268 -11.5640 -11.5640 -11.2312 -11.2312 -11.1649 -11.1649 -11.1225 -11.1225 -11.0818 -11.0818 -10.8853 -10.8853 -10.7524 -10.7524 -9.7155 -9.7155 -8.7084 -8.7084 -8.6091 -8.6091 -6.3949 -6.3949 -4.4211 -4.4211 -4.3914 -4.3914 1.4781 1.4781 1.5065 1.5065 1.7278 1.7278 1.8886 1.8886 1.9146 1.9146 1.9651 1.9651 2.0059 2.0059 2.0628 2.0628 2.2420 2.2420 2.3243 2.3243 2.4145 2.4145 2.5168 2.5168 2.7162 2.7162 2.8223 2.8223 2.9056 2.9056 2.9875 2.9875 3.0831 3.0831 3.1888 3.1888 3.5273 3.5273 3.7395 3.7395 4.1210 4.1210 4.1719 4.1719 4.2971 4.2971 4.3840 4.3840 6.5437 6.5437 6.6038 6.6038 6.8200 6.8200 6.9689 6.9689 6.9739 6.9739 7.0329 7.0329 7.2494 7.2494 7.4532 7.4532 7.5559 7.5559 7.6509 7.6509 7.6859 7.6859 8.0197 8.0197 8.0376 8.0376 8.1422 8.1422 8.6599 8.6599 8.9482 8.9482 9.0746 9.0746 9.1640 9.1640 9.2667 9.2667 9.3490 9.3490 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 0.4619-0.0000 ( 7656 PWs) bands (ev): -27.1519 -27.1519 -19.8000 -19.8000 -11.5989 -11.5989 -11.5123 -11.5123 -11.2709 -11.2709 -11.2506 -11.2506 -11.2311 -11.2311 -11.0775 -11.0775 -10.8687 -10.8687 -10.7679 -10.7679 -9.7114 -9.7114 -8.7081 -8.7081 -8.6028 -8.6028 -6.3807 -6.3807 -4.4338 -4.4338 -4.3512 -4.3512 1.3902 1.3902 1.4052 1.4052 1.4418 1.4418 1.8158 1.8158 1.8606 1.8606 1.9126 1.9126 1.9734 1.9734 2.1053 2.1053 2.1071 2.1071 2.2822 2.2822 2.4349 2.4349 2.4762 2.4762 2.7954 2.7954 2.9142 2.9142 2.9232 2.9232 3.1618 3.1618 3.3498 3.3498 3.5012 3.5012 3.5910 3.5910 3.6423 3.6423 4.0923 4.0923 4.1206 4.1206 4.2366 4.2366 4.5595 4.5595 6.5258 6.5258 6.7185 6.7185 6.8533 6.8533 6.9169 6.9169 6.9971 6.9971 7.1698 7.1698 7.3316 7.3316 7.5935 7.5935 7.6482 7.6482 7.8465 7.8465 7.9013 7.9013 8.0739 8.0739 8.0887 8.0887 8.3560 8.3560 8.5841 8.5841 8.6505 8.6505 8.8458 8.8458 8.9560 8.9560 9.0664 9.0664 9.2648 9.2648 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 0.6270 0.6270 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2243 ( 7654 PWs) bands (ev): -27.1519 -27.1519 -19.8001 -19.8001 -11.5766 -11.5766 -11.4887 -11.4887 -11.3249 -11.3249 -11.2526 -11.2526 -11.2215 -11.2215 -11.0930 -11.0930 -10.8437 -10.8437 -10.7807 -10.7807 -9.7098 -9.7098 -8.7078 -8.7078 -8.6008 -8.6008 -6.3815 -6.3815 -4.4358 -4.4358 -4.3524 -4.3524 1.3061 1.3061 1.4397 1.4397 1.5043 1.5043 1.8000 1.8000 1.8415 1.8415 1.9284 1.9284 2.0447 2.0447 2.0920 2.0920 2.1206 2.1206 2.2980 2.2980 2.3896 2.3896 2.4584 2.4584 2.8554 2.8554 2.8974 2.8974 3.0027 3.0027 3.1160 3.1160 3.2982 3.2982 3.3413 3.3413 3.5708 3.5708 3.6219 3.6219 4.0479 4.0479 4.2380 4.2380 4.3774 4.3774 4.5350 4.5350 6.5371 6.5371 6.6917 6.6917 6.8403 6.8403 6.9132 6.9132 7.0774 7.0774 7.2144 7.2144 7.3414 7.3414 7.5875 7.5875 7.7175 7.7175 7.8198 7.8198 7.8635 7.8635 8.0604 8.0604 8.0994 8.0994 8.3800 8.3800 8.4673 8.4673 8.6664 8.6664 8.8432 8.8432 8.9450 8.9450 9.0077 9.0077 9.2608 9.2608 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 0.9226 0.9226 0.3251 0.3251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7649 PWs) bands (ev): -27.1520 -27.1520 -19.8007 -19.8007 -11.6061 -11.6061 -11.5587 -11.5587 -11.3034 -11.3034 -11.1864 -11.1864 -11.1602 -11.1602 -11.1174 -11.1174 -10.8681 -10.8681 -10.7675 -10.7675 -9.7127 -9.7127 -8.7081 -8.7081 -8.6048 -8.6048 -6.3824 -6.3824 -4.4192 -4.4192 -4.3706 -4.3706 1.4338 1.4338 1.4402 1.4402 1.4906 1.4906 1.7404 1.7404 1.8656 1.8656 1.8969 1.8969 2.0362 2.0362 2.1029 2.1029 2.1451 2.1451 2.2358 2.2358 2.4180 2.4180 2.5732 2.5732 2.6795 2.6795 2.8722 2.8722 2.9591 2.9591 3.1681 3.1681 3.3652 3.3652 3.3904 3.3904 3.5995 3.5995 3.6824 3.6824 4.0748 4.0748 4.1174 4.1174 4.3430 4.3430 4.4446 4.4446 6.5270 6.5270 6.6438 6.6438 6.8964 6.8964 6.9793 6.9793 7.0346 7.0346 7.0928 7.0928 7.3148 7.3148 7.5031 7.5031 7.5735 7.5735 7.7733 7.7733 7.8840 7.8840 8.0247 8.0247 8.1099 8.1099 8.2898 8.2898 8.6787 8.6787 8.7644 8.7644 8.8613 8.8613 9.0109 9.0109 9.1378 9.1378 9.2953 9.2953 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 0.9973 0.9973 0.0961 0.0961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2243 ( 7639 PWs) bands (ev): -27.1519 -27.1519 -19.8008 -19.8008 -11.6234 -11.6234 -11.5026 -11.5026 -11.3130 -11.3130 -11.2067 -11.2067 -11.1486 -11.1486 -11.1432 -11.1432 -10.8577 -10.8577 -10.7782 -10.7782 -9.7097 -9.7097 -8.7072 -8.7072 -8.6025 -8.6025 -6.3832 -6.3832 -4.4209 -4.4209 -4.3718 -4.3718 1.3707 1.3707 1.4288 1.4288 1.5735 1.5735 1.7419 1.7419 1.8751 1.8751 1.8792 1.8792 2.1197 2.1197 2.1264 2.1264 2.1352 2.1352 2.2504 2.2504 2.2822 2.2822 2.6218 2.6218 2.8008 2.8008 2.9307 2.9307 2.9590 2.9590 3.0971 3.0971 3.2274 3.2274 3.2354 3.2354 3.5674 3.5674 3.6598 3.6598 4.0843 4.0843 4.2367 4.2367 4.4513 4.4513 4.4644 4.4644 6.5461 6.5461 6.6356 6.6356 6.8973 6.8973 6.9602 6.9602 7.0498 7.0498 7.1336 7.1336 7.3048 7.3048 7.5344 7.5344 7.6633 7.6633 7.7446 7.7446 7.8648 7.8648 8.0305 8.0305 8.1152 8.1152 8.2560 8.2560 8.5979 8.5979 8.7785 8.7785 8.8622 8.8622 8.9433 8.9433 9.1416 9.1416 9.2787 9.2787 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 0.9997 0.9997 0.3041 0.3041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7680 PWs) bands (ev): -27.1519 -27.1519 -19.7990 -19.7990 -11.5491 -11.5491 -11.4325 -11.4325 -11.3752 -11.3752 -11.2878 -11.2878 -11.2114 -11.2114 -11.0968 -11.0968 -10.8499 -10.8499 -10.7948 -10.7948 -9.7083 -9.7083 -8.7075 -8.7075 -8.5996 -8.5996 -6.3745 -6.3745 -4.4154 -4.4154 -4.3601 -4.3601 1.3680 1.3680 1.4029 1.4029 1.4376 1.4376 1.6482 1.6482 1.8561 1.8561 1.8783 1.8783 1.9046 1.9046 2.0971 2.0971 2.1696 2.1696 2.1914 2.1914 2.3958 2.3958 2.6519 2.6519 2.8237 2.8237 2.8960 2.8960 2.9045 2.9045 3.2796 3.2796 3.4594 3.4594 3.4895 3.4895 3.5876 3.5876 3.6165 3.6165 4.0824 4.0824 4.2048 4.2048 4.2653 4.2653 4.5054 4.5054 6.5124 6.5124 6.7930 6.7930 6.8267 6.8267 6.9286 6.9286 7.1251 7.1251 7.1889 7.1889 7.3043 7.3043 7.5136 7.5136 7.8866 7.8866 7.9095 7.9095 7.9771 7.9771 8.0839 8.0839 8.1216 8.1216 8.4176 8.4176 8.4508 8.4508 8.5002 8.5002 8.7029 8.7029 9.0312 9.0312 9.1267 9.1267 9.1997 9.1997 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 0.0812 0.0812 0.0161 0.0161 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 k = 0.2000 0.5774 0.2243 ( 7652 PWs) bands (ev): -27.1519 -27.1519 -19.7991 -19.7991 -11.5176 -11.5176 -11.4290 -11.4290 -11.3504 -11.3504 -11.3319 -11.3319 -11.2069 -11.2069 -11.1316 -11.1316 -10.8303 -10.8303 -10.8042 -10.8042 -9.7064 -9.7064 -8.7066 -8.7066 -8.5982 -8.5982 -6.3750 -6.3750 -4.4170 -4.4170 -4.3607 -4.3607 1.3075 1.3075 1.3899 1.3899 1.5100 1.5100 1.6665 1.6665 1.8404 1.8404 1.8719 1.8719 2.0471 2.0471 2.1034 2.1034 2.1737 2.1737 2.1868 2.1868 2.2357 2.2357 2.6714 2.6714 2.8042 2.8042 2.9278 2.9278 2.9838 2.9838 3.2145 3.2145 3.3769 3.3769 3.4297 3.4297 3.5246 3.5246 3.5437 3.5437 4.0702 4.0702 4.3447 4.3447 4.4272 4.4272 4.5443 4.5443 6.5137 6.5137 6.7524 6.7524 6.8015 6.8015 6.9362 6.9362 7.1630 7.1630 7.2169 7.2169 7.3757 7.3757 7.5343 7.5343 7.8638 7.8638 7.9032 7.9032 7.9888 7.9888 8.0625 8.0625 8.1240 8.1240 8.3576 8.3576 8.4767 8.4767 8.5028 8.5028 8.7052 8.7052 9.0211 9.0211 9.0530 9.0530 9.1795 9.1795 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 0.3204 0.3204 0.0253 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2243 ( 7639 PWs) bands (ev): -27.1519 -27.1519 -19.8008 -19.8008 -11.6126 -11.6126 -11.5116 -11.5116 -11.2820 -11.2820 -11.2172 -11.2172 -11.1969 -11.1969 -11.1424 -11.1424 -10.8474 -10.8474 -10.7602 -10.7602 -9.7119 -9.7119 -8.7083 -8.7083 -8.6025 -8.6025 -6.3835 -6.3835 -4.4217 -4.4217 -4.3720 -4.3720 1.3626 1.3626 1.4269 1.4269 1.5833 1.5833 1.7573 1.7573 1.8570 1.8570 1.8756 1.8756 2.0540 2.0540 2.1088 2.1088 2.1399 2.1399 2.2897 2.2897 2.3917 2.3917 2.5727 2.5727 2.7095 2.7095 2.9258 2.9258 2.9616 2.9616 3.1628 3.1628 3.2635 3.2635 3.3176 3.3176 3.5425 3.5425 3.7171 3.7171 4.1171 4.1171 4.1747 4.1747 4.3110 4.3110 4.4587 4.4587 6.5410 6.5410 6.6463 6.6463 6.9157 6.9157 6.9705 6.9705 7.0405 7.0405 7.1890 7.1890 7.3075 7.3075 7.5165 7.5165 7.5764 7.5764 7.7514 7.7514 7.8587 7.8587 8.0250 8.0250 8.1121 8.1121 8.2901 8.2901 8.6240 8.6240 8.7522 8.7522 8.8279 8.8279 8.9624 8.9624 9.1453 9.1453 9.2890 9.2890 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 0.9995 0.9995 0.4059 0.4059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2243 ( 7652 PWs) bands (ev): -27.1519 -27.1519 -19.7991 -19.7991 -11.4817 -11.4817 -11.4209 -11.4209 -11.3793 -11.3793 -11.3217 -11.3217 -11.2653 -11.2653 -11.1327 -11.1327 -10.8132 -10.8132 -10.7818 -10.7818 -9.7098 -9.7098 -8.7082 -8.7082 -8.5983 -8.5983 -6.3755 -6.3755 -4.4179 -4.4179 -4.3613 -4.3613 1.2994 1.2994 1.3866 1.3866 1.5217 1.5217 1.6807 1.6807 1.8338 1.8338 1.8616 1.8616 1.9371 1.9371 2.1465 2.1465 2.1723 2.1723 2.1887 2.1887 2.3383 2.3383 2.6249 2.6249 2.7887 2.7887 2.9273 2.9273 2.9694 2.9694 3.3090 3.3090 3.4362 3.4362 3.5008 3.5008 3.5189 3.5189 3.5716 3.5716 4.0679 4.0679 4.2453 4.2453 4.3176 4.3176 4.4901 4.4901 6.5088 6.5088 6.7940 6.7940 6.8418 6.8418 6.9563 6.9563 7.1578 7.1578 7.2151 7.2151 7.3461 7.3461 7.5418 7.5418 7.8286 7.8286 7.8692 7.8692 7.9707 7.9707 8.0219 8.0219 8.1231 8.1231 8.3769 8.3769 8.4871 8.4871 8.5479 8.5479 8.6761 8.6761 9.0325 9.0325 9.0617 9.0617 9.1897 9.1897 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 0.8620 0.8620 0.2404 0.2404 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8535 ev ! total energy = -637.62236880 Ry Harris-Foulkes estimate = -637.62236880 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.03912901 Ry hartree contribution = 168.36692513 Ry xc contribution = -220.78507967 Ry ewald contribution = -398.16407705 Ry smearing contrib. (-TS) = -0.00100820 Ry convergence has been achieved in 18 iterations Writing output data file BaSrxFeO2x4.save init_run : 2.24s CPU 2.41s WALL ( 1 calls) electrons : 90.76s CPU 91.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.81s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 75.98s CPU 76.88s WALL ( 18 calls) sum_band : 12.15s CPU 12.32s WALL ( 18 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.10s CPU 0.11s WALL ( 19 calls) newd : 2.46s CPU 2.48s WALL ( 19 calls) mix_rho : 0.09s CPU 0.09s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 444 calls) cegterg : 73.96s CPU 74.75s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.84s WALL ( 216 calls) addusdens : 1.56s CPU 1.55s WALL ( 18 calls) Called by *egterg: h_psi : 43.66s CPU 44.30s WALL ( 810 calls) s_psi : 4.79s CPU 4.73s WALL ( 810 calls) g_psi : 0.06s CPU 0.06s WALL ( 582 calls) cdiaghg : 19.76s CPU 19.78s WALL ( 798 calls) cegterg:over : 3.11s CPU 3.15s WALL ( 582 calls) cegterg:upda : 1.74s CPU 1.82s WALL ( 582 calls) cegterg:last : 0.80s CPU 0.77s WALL ( 216 calls) cdiaghg:chol : 0.91s CPU 0.94s WALL ( 798 calls) cdiaghg:inve : 0.58s CPU 0.66s WALL ( 798 calls) cdiaghg:para : 1.28s CPU 1.38s WALL ( 1596 calls) Called by h_psi: h_psi:vloc : 34.44s CPU 35.14s WALL ( 810 calls) h_psi:vnl : 9.15s CPU 9.07s WALL ( 810 calls) add_vuspsi : 4.70s CPU 4.74s WALL ( 810 calls) General routines calbec : 6.09s CPU 5.96s WALL ( 1026 calls) fft : 0.27s CPU 0.30s WALL ( 573 calls) ffts : 0.02s CPU 0.04s WALL ( 148 calls) fftw : 38.51s CPU 39.61s WALL ( 329544 calls) interpolate : 0.10s CPU 0.11s WALL ( 148 calls) Parallel routines fft_scatter : 26.62s CPU 27.50s WALL ( 330265 calls) PWSCF : 1m38.75s CPU 1m42.71s WALL This run was terminated on: 23:22:44 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=