Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:54:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 37 10 3596 1579 234 Max 65 38 11 3603 1600 241 Sum 2335 1357 379 129641 57195 8559 bravais-lattice index = 14 lattice parameter (alat) = 10.2177 a.u. unit-cell volume = 1316.1330 (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)= 10.217748 celldm(2)= 1.000000 celldm(3)= 1.424635 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 1.424635 ) 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 0.701934 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Ca 10.00 40.07800 Ca( 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 0.2339781), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2339781), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2339781), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2339781), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2339781), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.2339781), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.2339781), 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: 129641 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 57195 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 426, 120) NL pseudopotentials 1.03 Mb ( 213, 317) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3603) G-vector shells 0.01 Mb ( 1754) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 426, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.16 Mb ( 317, 2, 120) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.97595, renormalised to 100.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 67.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 10.0 secs total energy = -638.57670443 Ry Harris-Foulkes estimate = -643.07623519 Ry estimated scf accuracy < 5.65606070 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-03, avg # of iterations = 4.0 total cpu time spent up to now is 18.2 secs total energy = -633.64572211 Ry Harris-Foulkes estimate = -653.67522291 Ry estimated scf accuracy < 82.66658885 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-03, avg # of iterations = 4.0 total cpu time spent up to now is 25.5 secs total energy = -641.94014002 Ry Harris-Foulkes estimate = -643.16075951 Ry estimated scf accuracy < 4.14735183 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -642.24319058 Ry Harris-Foulkes estimate = -642.40297163 Ry estimated scf accuracy < 0.74259917 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 4.0 total cpu time spent up to now is 36.1 secs total energy = -642.45569144 Ry Harris-Foulkes estimate = -642.48308825 Ry estimated scf accuracy < 0.15733571 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.8 total cpu time spent up to now is 40.2 secs total energy = -642.45468443 Ry Harris-Foulkes estimate = -642.46588884 Ry estimated scf accuracy < 0.04008816 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-05, avg # of iterations = 3.3 total cpu time spent up to now is 45.8 secs total energy = -642.46507638 Ry Harris-Foulkes estimate = -642.46827414 Ry estimated scf accuracy < 0.01762475 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 1.2 total cpu time spent up to now is 49.7 secs total energy = -642.46515154 Ry Harris-Foulkes estimate = -642.46617626 Ry estimated scf accuracy < 0.00361498 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 3.5 total cpu time spent up to now is 55.4 secs total energy = -642.46610031 Ry Harris-Foulkes estimate = -642.46631256 Ry estimated scf accuracy < 0.00076620 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-07, avg # of iterations = 2.9 total cpu time spent up to now is 59.9 secs total energy = -642.46614049 Ry Harris-Foulkes estimate = -642.46617766 Ry estimated scf accuracy < 0.00014266 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 3.9 total cpu time spent up to now is 66.5 secs total energy = -642.46620243 Ry Harris-Foulkes estimate = -642.46620709 Ry estimated scf accuracy < 0.00001363 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 2.3 total cpu time spent up to now is 71.0 secs total energy = -642.46620153 Ry Harris-Foulkes estimate = -642.46620358 Ry estimated scf accuracy < 0.00000393 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 78.1 secs total energy = -642.46620337 Ry Harris-Foulkes estimate = -642.46620412 Ry estimated scf accuracy < 0.00000166 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 4.0 total cpu time spent up to now is 83.7 secs total energy = -642.46620372 Ry Harris-Foulkes estimate = -642.46620374 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 4.0 total cpu time spent up to now is 90.1 secs total energy = -642.46620374 Ry Harris-Foulkes estimate = -642.46620374 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-11, avg # of iterations = 1.8 total cpu time spent up to now is 94.2 secs total energy = -642.46620373 Ry Harris-Foulkes estimate = -642.46620374 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 3.0 total cpu time spent up to now is 99.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7135 PWs) bands (ev): -31.5307 -31.5307 -19.6776 -19.6776 -13.1395 -13.1395 -12.8413 -12.8413 -12.7438 -12.7438 -11.4231 -11.4231 -10.9330 -10.9330 -10.9240 -10.9240 -10.6434 -10.6434 -10.6362 -10.6362 -10.6340 -10.6340 -10.3452 -10.3452 -10.3070 -10.3070 -6.2798 -6.2798 -4.3222 -4.3222 -4.2564 -4.2564 1.3713 1.3713 1.5919 1.5919 2.1664 2.1664 2.1763 2.1763 2.4455 2.4455 2.4612 2.4612 2.5096 2.5096 2.5137 2.5137 2.5172 2.5172 2.6077 2.6077 2.8360 2.8360 2.9689 2.9689 2.9777 2.9777 3.1898 3.1898 3.1940 3.1940 3.2618 3.2618 3.3096 3.3096 3.5911 3.5911 3.6770 3.6770 4.0441 4.0441 4.0483 4.0483 4.3456 4.3456 4.4489 4.4489 4.4625 4.4625 6.6162 6.6162 6.6339 6.6339 6.6408 6.6408 6.6477 6.6477 6.9760 6.9760 7.1629 7.1629 7.2313 7.2313 7.3372 7.3372 7.3396 7.3396 7.6471 7.6471 7.6589 7.6589 7.8435 7.8435 7.9635 7.9635 8.0257 8.0257 8.6685 8.6685 8.8403 8.8403 8.9048 8.9048 9.1695 9.1695 9.1746 9.1746 9.2211 9.2211 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 0.9999 0.9999 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 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 0.2340 ( 7172 PWs) bands (ev): -31.5307 -31.5307 -19.6779 -19.6779 -13.1356 -13.1356 -12.8376 -12.8376 -12.7435 -12.7435 -11.3512 -11.3512 -11.1065 -11.1065 -10.9328 -10.9328 -10.6515 -10.6515 -10.6420 -10.6420 -10.5300 -10.5300 -10.3355 -10.3355 -10.3012 -10.3012 -6.2828 -6.2828 -4.3239 -4.3239 -4.2639 -4.2639 1.3580 1.3580 1.5604 1.5604 2.2439 2.2439 2.2564 2.2564 2.4052 2.4052 2.4171 2.4171 2.5237 2.5237 2.5358 2.5358 2.5819 2.5819 2.6508 2.6508 2.8170 2.8170 2.9246 2.9246 2.9328 2.9328 3.1965 3.1965 3.2018 3.2018 3.2585 3.2585 3.4664 3.4664 3.5227 3.5227 3.5771 3.5771 4.0664 4.0664 4.1839 4.1839 4.1853 4.1853 4.3838 4.3838 4.3983 4.3983 6.5973 6.5973 6.6179 6.6179 6.6652 6.6652 6.6686 6.6686 7.1551 7.1551 7.1771 7.1771 7.2134 7.2134 7.3392 7.3392 7.3541 7.3541 7.6158 7.6158 7.6189 7.6189 7.9366 7.9366 7.9765 7.9765 8.0405 8.0405 8.4131 8.4131 8.9207 8.9207 8.9802 8.9802 9.0178 9.0178 9.0966 9.0966 9.1449 9.1449 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 0.2309-0.0000 ( 7155 PWs) bands (ev): -31.5307 -31.5307 -19.6752 -19.6752 -13.1363 -13.1363 -12.8408 -12.8408 -12.7552 -12.7552 -11.3761 -11.3761 -10.9789 -10.9789 -10.8877 -10.8877 -10.7657 -10.7657 -10.6456 -10.6456 -10.4927 -10.4927 -10.3738 -10.3738 -10.3383 -10.3383 -6.2716 -6.2716 -4.3156 -4.3156 -4.2522 -4.2522 1.3597 1.3597 1.5498 1.5498 2.1183 2.1183 2.1994 2.1994 2.2766 2.2766 2.3782 2.3782 2.4009 2.4009 2.4967 2.4967 2.5861 2.5861 2.7174 2.7174 2.7794 2.7794 2.8748 2.8748 2.9345 2.9345 3.1023 3.1023 3.2559 3.2559 3.4149 3.4149 3.4565 3.4565 3.6542 3.6542 3.7885 3.7885 4.0792 4.0792 4.1172 4.1172 4.3497 4.3497 4.3691 4.3691 4.4802 4.4802 6.5486 6.5486 6.6122 6.6122 6.7523 6.7523 6.9308 6.9308 6.9867 6.9867 7.0390 7.0390 7.0929 7.0929 7.4372 7.4372 7.4766 7.4766 7.6478 7.6478 7.6844 7.6844 7.8929 7.8929 8.0296 8.0296 8.1267 8.1267 8.6935 8.6935 8.7401 8.7401 8.7914 8.7914 8.9324 8.9324 9.0751 9.0751 9.1432 9.1432 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 0.9999 0.9999 0.9992 0.9992 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.2340 ( 7140 PWs) bands (ev): -31.5307 -31.5307 -19.6754 -19.6754 -13.1325 -13.1325 -12.8364 -12.8364 -12.7544 -12.7544 -11.3321 -11.3321 -11.0489 -11.0489 -10.9721 -10.9721 -10.7019 -10.7019 -10.6641 -10.6641 -10.4480 -10.4480 -10.3684 -10.3684 -10.3297 -10.3297 -6.2740 -6.2740 -4.3172 -4.3172 -4.2576 -4.2576 1.3500 1.3500 1.5097 1.5097 2.1880 2.1880 2.2343 2.2343 2.3353 2.3353 2.3673 2.3673 2.4111 2.4111 2.4534 2.4534 2.6261 2.6261 2.6523 2.6523 2.8195 2.8195 2.8769 2.8769 3.0644 3.0644 3.1291 3.1291 3.2266 3.2266 3.3080 3.3080 3.4400 3.4400 3.5407 3.5407 3.7516 3.7516 4.1077 4.1077 4.1608 4.1608 4.2737 4.2737 4.3893 4.3893 4.4965 4.4965 6.5569 6.5569 6.6123 6.6123 6.7813 6.7813 6.9449 6.9449 7.0163 7.0163 7.0570 7.0570 7.2058 7.2058 7.3938 7.3938 7.4895 7.4895 7.6105 7.6105 7.6456 7.6456 7.9431 7.9431 8.0316 8.0316 8.1402 8.1402 8.5143 8.5143 8.7455 8.7455 8.8357 8.8357 8.9300 8.9300 9.0184 9.0184 9.0835 9.0835 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 ( 7176 PWs) bands (ev): -31.5306 -31.5306 -19.6712 -19.6712 -13.1327 -13.1327 -12.8388 -12.8388 -12.7708 -12.7708 -11.2806 -11.2806 -11.0814 -11.0814 -10.8311 -10.8311 -10.7958 -10.7958 -10.6511 -10.6511 -10.4661 -10.4661 -10.4198 -10.4198 -10.3567 -10.3567 -6.2577 -6.2577 -4.3177 -4.3177 -4.2256 -4.2256 1.3562 1.3562 1.4585 1.4585 1.8598 1.8598 2.1541 2.1541 2.2515 2.2515 2.2958 2.2958 2.3832 2.3832 2.4565 2.4565 2.6066 2.6066 2.6410 2.6410 2.6922 2.6922 2.8417 2.8417 3.0979 3.0979 3.1775 3.1775 3.1966 3.1966 3.5838 3.5838 3.6696 3.6696 3.7514 3.7514 3.9119 3.9119 4.0995 4.0995 4.1181 4.1181 4.2523 4.2523 4.2804 4.2804 4.6407 4.6407 6.5775 6.5775 6.7179 6.7179 6.7454 6.7454 6.9011 6.9011 6.9652 6.9652 7.1465 7.1465 7.3274 7.3274 7.4481 7.4481 7.5857 7.5857 7.7972 7.7972 7.8360 7.8360 8.0022 8.0022 8.0924 8.0924 8.3000 8.3000 8.4038 8.4038 8.5272 8.5272 8.7055 8.7055 8.8001 8.8001 8.8766 8.8766 9.0185 9.0185 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 0.2485 0.2485 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2340 ( 7174 PWs) bands (ev): -31.5306 -31.5306 -19.6715 -19.6715 -13.1291 -13.1291 -12.8334 -12.8334 -12.7697 -12.7697 -11.3011 -11.3011 -11.0635 -11.0635 -10.8910 -10.8910 -10.7459 -10.7459 -10.6792 -10.6792 -10.4942 -10.4942 -10.3871 -10.3871 -10.3298 -10.3298 -6.2590 -6.2590 -4.3194 -4.3194 -4.2274 -4.2274 1.3508 1.3508 1.4093 1.4093 1.9608 1.9608 2.1029 2.1029 2.2573 2.2573 2.3208 2.3208 2.4230 2.4230 2.5099 2.5099 2.5937 2.5937 2.6620 2.6620 2.6702 2.6702 2.7910 2.7910 3.1125 3.1125 3.2178 3.2178 3.2406 3.2406 3.4879 3.4879 3.5827 3.5827 3.6515 3.6515 3.8587 3.8587 3.9765 3.9765 4.0378 4.0378 4.3923 4.3923 4.5444 4.5444 4.6633 4.6633 6.5895 6.5895 6.7022 6.7022 6.7549 6.7549 6.8723 6.8723 7.0725 7.0725 7.2095 7.2095 7.3386 7.3386 7.4717 7.4717 7.5880 7.5880 7.7215 7.7215 7.7950 7.7950 8.0238 8.0238 8.0663 8.0663 8.2697 8.2697 8.3642 8.3642 8.5124 8.5124 8.7246 8.7246 8.7866 8.7866 8.8498 8.8498 9.0386 9.0386 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 0.9886 0.9886 0.2803 0.2803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7169 PWs) bands (ev): -31.5306 -31.5306 -19.6720 -19.6720 -13.1332 -13.1332 -12.8385 -12.8385 -12.7690 -12.7690 -11.3039 -11.3039 -11.0525 -11.0525 -10.8311 -10.8311 -10.7969 -10.7969 -10.6783 -10.6783 -10.4412 -10.4412 -10.3947 -10.3947 -10.3796 -10.3796 -6.2595 -6.2595 -4.3059 -4.3059 -4.2425 -4.2425 1.3541 1.3541 1.4803 1.4803 1.9616 1.9616 2.1561 2.1561 2.1867 2.1867 2.2478 2.2478 2.4075 2.4075 2.4591 2.4591 2.5539 2.5539 2.7363 2.7363 2.7579 2.7579 2.9186 2.9186 2.9518 2.9518 3.1768 3.1768 3.1914 3.1914 3.5717 3.5717 3.5787 3.5787 3.7518 3.7518 3.9664 3.9664 4.0933 4.0933 4.1047 4.1047 4.2234 4.2234 4.4219 4.4219 4.5170 4.5170 6.5608 6.5608 6.6199 6.6199 6.8457 6.8457 6.9607 6.9607 7.0013 7.0013 7.0605 7.0605 7.3171 7.3171 7.4119 7.4119 7.4941 7.4941 7.7321 7.7321 7.8587 7.8587 7.9362 7.9362 8.0702 8.0702 8.2871 8.2871 8.4713 8.4713 8.6195 8.6195 8.6789 8.6789 8.8148 8.8148 8.9734 8.9734 9.0545 9.0545 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 0.9753 0.9753 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2340 ( 7166 PWs) bands (ev): -31.5306 -31.5306 -19.6722 -19.6722 -13.1296 -13.1296 -12.8335 -12.8335 -12.7682 -12.7682 -11.2953 -11.2953 -11.0391 -11.0391 -10.9447 -10.9447 -10.7270 -10.7270 -10.7126 -10.7126 -10.4408 -10.4408 -10.3773 -10.3773 -10.3497 -10.3497 -6.2606 -6.2606 -4.3066 -4.3066 -4.2449 -4.2449 1.3481 1.3481 1.4356 1.4356 2.0734 2.0734 2.1585 2.1585 2.1770 2.1770 2.2579 2.2579 2.3785 2.3785 2.4586 2.4586 2.6442 2.6442 2.6719 2.6719 2.7051 2.7051 2.9854 2.9854 3.0986 3.0986 3.1831 3.1831 3.2101 3.2101 3.3667 3.3667 3.4358 3.4358 3.6840 3.6840 3.8608 3.8608 4.0259 4.0259 4.0411 4.0411 4.3786 4.3786 4.6162 4.6162 4.6233 4.6233 6.5753 6.5753 6.6364 6.6364 6.8567 6.8567 6.9711 6.9711 7.0180 7.0180 7.0954 7.0954 7.3055 7.3055 7.4160 7.4160 7.5770 7.5770 7.6809 7.6809 7.8091 7.8091 7.9506 7.9506 8.0818 8.0818 8.2356 8.2356 8.4088 8.4088 8.6372 8.6372 8.7020 8.7020 8.7626 8.7626 8.9794 8.9794 9.0430 9.0430 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 0.9994 0.9994 0.1211 0.1211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7143 PWs) bands (ev): -31.5306 -31.5306 -19.6700 -19.6700 -13.1317 -13.1317 -12.8359 -12.8359 -12.7775 -12.7775 -11.2267 -11.2267 -11.1342 -11.1342 -10.8106 -10.8106 -10.7632 -10.7632 -10.7055 -10.7055 -10.4776 -10.4776 -10.4244 -10.4244 -10.3494 -10.3494 -6.2509 -6.2509 -4.2966 -4.2966 -4.2367 -4.2367 1.3696 1.3696 1.4161 1.4161 1.8999 1.8999 2.1346 2.1346 2.1364 2.1364 2.2072 2.2072 2.2537 2.2537 2.2946 2.2946 2.7050 2.7050 2.7405 2.7405 2.8005 2.8005 2.8840 2.8840 3.0712 3.0712 3.1735 3.1735 3.1804 3.1804 3.6352 3.6352 3.6832 3.6832 3.9241 3.9241 3.9815 3.9815 4.0413 4.0413 4.1433 4.1433 4.2409 4.2409 4.3164 4.3164 4.5450 4.5450 6.5844 6.5844 6.6599 6.6599 6.8619 6.8619 6.9318 6.9318 7.0495 7.0495 7.1957 7.1957 7.2794 7.2794 7.3643 7.3643 7.7834 7.7834 7.8519 7.8519 7.8928 7.8928 7.9974 7.9974 8.0251 8.0251 8.3057 8.3057 8.3540 8.3540 8.4336 8.4336 8.6202 8.6202 8.8972 8.8972 8.9240 8.9240 8.9676 8.9676 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 0.4765 0.4765 0.0059 0.0059 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2340 ( 7193 PWs) bands (ev): -31.5306 -31.5306 -19.6703 -19.6703 -13.1284 -13.1284 -12.8306 -12.8306 -12.7766 -12.7766 -11.2463 -11.2463 -11.1170 -11.1170 -10.8290 -10.8290 -10.7758 -10.7758 -10.7205 -10.7205 -10.4908 -10.4908 -10.4047 -10.4047 -10.3170 -10.3170 -6.2512 -6.2512 -4.2966 -4.2966 -4.2371 -4.2371 1.3617 1.3617 1.3780 1.3780 1.9921 1.9921 2.1063 2.1063 2.1375 2.1375 2.2393 2.2393 2.2581 2.2581 2.3538 2.3538 2.5844 2.5844 2.7389 2.7389 2.7756 2.7756 2.9783 2.9783 3.1061 3.1061 3.2078 3.2078 3.2623 3.2623 3.4220 3.4220 3.5030 3.5030 3.7961 3.7961 3.9002 3.9002 3.9264 3.9264 4.0125 4.0125 4.5142 4.5142 4.6228 4.6228 4.7063 4.7063 6.5920 6.5920 6.6874 6.6874 6.8058 6.8058 6.8944 6.8944 7.0933 7.0933 7.2392 7.2392 7.3544 7.3544 7.4034 7.4034 7.7587 7.7587 7.8097 7.8097 7.8548 7.8548 7.9715 7.9715 8.0226 8.0226 8.2384 8.2384 8.3784 8.3784 8.4264 8.4264 8.6054 8.6054 8.8730 8.8730 8.9526 8.9526 9.0047 9.0047 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 0.8487 0.8487 0.1170 0.1170 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2340 ( 7166 PWs) bands (ev): -31.5306 -31.5306 -19.6722 -19.6722 -13.1295 -13.1295 -12.8333 -12.8333 -12.7676 -12.7676 -11.3095 -11.3095 -11.0584 -11.0584 -10.9241 -10.9241 -10.7234 -10.7234 -10.6746 -10.6746 -10.4547 -10.4547 -10.3918 -10.3918 -10.3505 -10.3505 -6.2613 -6.2613 -4.3079 -4.3079 -4.2458 -4.2458 1.3457 1.3457 1.4354 1.4354 2.0344 2.0344 2.1546 2.1546 2.2236 2.2236 2.2515 2.2515 2.3655 2.3655 2.4980 2.4980 2.5865 2.5865 2.7228 2.7228 2.7725 2.7725 2.9085 2.9085 2.9649 2.9649 3.1978 3.1978 3.2572 3.2572 3.4929 3.4929 3.5216 3.5216 3.6761 3.6761 3.8243 3.8243 4.1071 4.1071 4.1142 4.1142 4.3196 4.3196 4.4501 4.4501 4.5535 4.5535 6.5673 6.5673 6.6335 6.6335 6.8636 6.8636 6.9635 6.9635 7.0209 7.0209 7.1945 7.1945 7.3095 7.3095 7.4106 7.4106 7.4579 7.4579 7.6683 7.6683 7.8352 7.8352 7.9251 7.9251 8.0927 8.0927 8.2631 8.2631 8.4438 8.4438 8.6088 8.6088 8.6676 8.6676 8.7832 8.7832 8.9686 8.9686 9.0509 9.0509 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 0.9998 0.9998 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2340 ( 7193 PWs) bands (ev): -31.5306 -31.5306 -19.6703 -19.6703 -13.1282 -13.1282 -12.8302 -12.8302 -12.7757 -12.7757 -11.2663 -11.2663 -11.1443 -11.1443 -10.8136 -10.8136 -10.7187 -10.7187 -10.6805 -10.6805 -10.5286 -10.5286 -10.4352 -10.4352 -10.3146 -10.3146 -6.2524 -6.2524 -4.2984 -4.2984 -4.2392 -4.2392 1.3592 1.3592 1.3765 1.3765 1.9703 1.9703 2.1168 2.1168 2.1685 2.1685 2.2278 2.2278 2.2367 2.2367 2.3315 2.3315 2.7042 2.7042 2.7207 2.7207 2.7897 2.7897 2.8759 2.8759 3.0365 3.0365 3.2248 3.2248 3.2531 3.2531 3.6343 3.6343 3.6641 3.6641 3.7805 3.7805 3.8936 3.8936 3.9664 3.9664 4.0142 4.0142 4.4007 4.4007 4.4969 4.4969 4.5703 4.5703 6.5862 6.5862 6.6838 6.6838 6.8500 6.8500 6.9269 6.9269 7.1203 7.1203 7.2346 7.2346 7.3226 7.3226 7.4243 7.4243 7.6698 7.6698 7.8097 7.8097 7.8550 7.8550 7.9324 7.9324 7.9999 7.9999 8.2609 8.2609 8.3890 8.3890 8.4731 8.4731 8.5989 8.5989 8.8691 8.8691 8.9464 8.9464 8.9967 8.9967 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 0.9997 0.9997 0.1171 0.1171 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7822 ev ! total energy = -642.46620374 Ry Harris-Foulkes estimate = -642.46620374 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -155.94845807 Ry hartree contribution = 153.00910313 Ry xc contribution = -214.33355377 Ry ewald contribution = -425.19256852 Ry smearing contrib. (-TS) = -0.00072651 Ry convergence has been achieved in 17 iterations Writing output data file BaCaxFeO2x4.save init_run : 2.43s CPU 2.62s WALL ( 1 calls) electrons : 89.58s CPU 93.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 1.74s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 74.60s CPU 75.40s WALL ( 17 calls) sum_band : 11.80s CPU 13.32s WALL ( 17 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.13s CPU 0.12s WALL ( 18 calls) newd : 2.99s CPU 4.65s WALL ( 18 calls) mix_rho : 0.10s CPU 0.10s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.26s WALL ( 420 calls) cegterg : 71.29s CPU 71.98s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.73s WALL ( 204 calls) addusdens : 1.86s CPU 3.26s WALL ( 17 calls) Called by *egterg: h_psi : 39.78s CPU 40.24s WALL ( 827 calls) s_psi : 5.07s CPU 5.10s WALL ( 827 calls) g_psi : 0.12s CPU 0.10s WALL ( 611 calls) cdiaghg : 18.30s CPU 18.49s WALL ( 815 calls) cegterg:over : 3.25s CPU 3.28s WALL ( 611 calls) cegterg:upda : 2.78s CPU 2.75s WALL ( 611 calls) cegterg:last : 1.06s CPU 1.05s WALL ( 204 calls) cdiaghg:chol : 1.15s CPU 1.15s WALL ( 815 calls) cdiaghg:inve : 0.80s CPU 0.85s WALL ( 815 calls) cdiaghg:para : 1.56s CPU 1.54s WALL ( 1630 calls) Called by h_psi: h_psi:vloc : 29.54s CPU 29.92s WALL ( 827 calls) h_psi:vnl : 10.12s CPU 10.17s WALL ( 827 calls) add_vuspsi : 5.39s CPU 5.36s WALL ( 827 calls) General routines calbec : 6.50s CPU 6.59s WALL ( 1031 calls) fft : 0.38s CPU 0.38s WALL ( 542 calls) ffts : 0.04s CPU 0.03s WALL ( 140 calls) fftw : 32.70s CPU 32.85s WALL ( 309364 calls) interpolate : 0.10s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 11.28s CPU 11.38s WALL ( 310046 calls) PWSCF : 1m36.68s CPU 1m42.17s WALL This run was terminated on: 13:56:40 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=