Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:54 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 52 14 4068 2832 414 Max 67 53 15 4075 2861 423 Sum 2391 1877 523 146525 102421 15061 bravais-lattice index = 14 lattice parameter (alat) = 8.0795 a.u. unit-cell volume = 3236.7530 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 8.079523 celldm(2)= 2.388142 celldm(3)= 2.569758 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.388142 0.000000 ) a(3) = ( 0.000000 0.000000 2.569758 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.418736 -0.000000 ) b(3) = ( 0.000000 0.000000 0.389142 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1940709 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2848790 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1940709 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2848790 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1940709 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2848790 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1940709 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2848790 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1297139), wk = 0.0444444 k( 3) = ( 0.0000000 0.1395785 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1395785 0.1297139), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1297139), wk = 0.0888889 k( 7) = ( 0.2000000 0.1395785 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1395785 0.1297139), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1297139), wk = 0.0888889 k( 11) = ( 0.4000000 0.1395785 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1395785 0.1297139), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 146525 G-vectors FFT dimensions: ( 36, 90, 96) Smooth grid: 102421 G-vectors FFT dimensions: ( 32, 75, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 752, 116) NL pseudopotentials 3.01 Mb ( 376, 524) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.03 Mb ( 4070) G-vector shells 0.02 Mb ( 2023) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.32 Mb ( 752, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.85 Mb ( 524, 2, 116) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 95.90812, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 61.5 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 4.2 total cpu time spent up to now is 24.5 secs total energy = -386.30494842 Ry Harris-Foulkes estimate = -386.45299962 Ry estimated scf accuracy < 0.36829051 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 4.7 total cpu time spent up to now is 34.3 secs total energy = -386.35021930 Ry Harris-Foulkes estimate = -386.41894549 Ry estimated scf accuracy < 0.11378186 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.8 total cpu time spent up to now is 43.6 secs total energy = -386.37360840 Ry Harris-Foulkes estimate = -386.39591656 Ry estimated scf accuracy < 0.04702419 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-05, avg # of iterations = 4.8 total cpu time spent up to now is 53.3 secs total energy = -386.38267736 Ry Harris-Foulkes estimate = -386.39074854 Ry estimated scf accuracy < 0.02129131 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 4.2 total cpu time spent up to now is 62.0 secs total energy = -386.38648396 Ry Harris-Foulkes estimate = -386.38744304 Ry estimated scf accuracy < 0.00230656 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 5.5 total cpu time spent up to now is 71.7 secs total energy = -386.38696213 Ry Harris-Foulkes estimate = -386.38696663 Ry estimated scf accuracy < 0.00001535 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.5 total cpu time spent up to now is 83.3 secs total energy = -386.38697579 Ry Harris-Foulkes estimate = -386.38697625 Ry estimated scf accuracy < 0.00000250 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 2.3 total cpu time spent up to now is 91.7 secs total energy = -386.38697632 Ry Harris-Foulkes estimate = -386.38697644 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-10, avg # of iterations = 2.8 total cpu time spent up to now is 100.0 secs total energy = -386.38697642 Ry Harris-Foulkes estimate = -386.38697642 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 3.2 total cpu time spent up to now is 109.0 secs total energy = -386.38697643 Ry Harris-Foulkes estimate = -386.38697643 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 116.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12751 PWs) bands (ev): -20.5060 -20.5060 -20.5044 -20.5044 -20.5040 -20.5040 -20.5028 -20.5028 -7.2328 -7.2328 -7.2235 -7.2235 -7.2147 -7.2147 -7.1754 -7.1754 -5.4440 -5.4440 -5.4428 -5.4428 -5.4112 -5.4112 -5.2708 -5.2708 -5.1258 -5.1258 -5.1067 -5.1067 -5.1037 -5.1037 -5.0754 -5.0754 -3.0490 -3.0490 -2.1479 -2.1479 -2.0454 -2.0454 -1.8601 -1.8601 -1.3371 -1.3371 -1.2650 -1.2650 -0.8936 -0.8936 -0.5023 -0.5023 1.9859 1.9859 2.5984 2.5984 2.8958 2.8958 3.1485 3.1485 3.4141 3.4141 3.4790 3.4790 3.9401 3.9401 4.1892 4.1892 4.2799 4.2799 5.2540 5.2540 5.2795 5.2795 5.4045 5.4045 5.8795 5.8795 6.0253 6.0253 6.0892 6.0892 6.2518 6.2518 6.4774 6.4774 6.5326 6.5326 6.6809 6.6809 6.8089 6.8089 7.0590 7.0590 7.1989 7.1989 7.2812 7.2812 7.8055 7.8055 7.9664 7.9664 7.9790 7.9790 8.0820 8.0820 8.0841 8.0841 8.5110 8.5110 8.5476 8.5476 8.5694 8.5694 9.0236 9.0236 9.1298 9.1299 9.3887 9.3887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1297 ( 12783 PWs) bands (ev): -20.5057 -20.5057 -20.5049 -20.5049 -20.5037 -20.5037 -20.5031 -20.5031 -7.2293 -7.2293 -7.2197 -7.2197 -7.2101 -7.2101 -7.1866 -7.1866 -5.4409 -5.4409 -5.4202 -5.4202 -5.3961 -5.3961 -5.3141 -5.3141 -5.1278 -5.1278 -5.1162 -5.1162 -5.0982 -5.0982 -5.0845 -5.0845 -2.8749 -2.8749 -2.4584 -2.4584 -2.0138 -2.0138 -1.9266 -1.9266 -1.1569 -1.1569 -1.1362 -1.1362 -0.7989 -0.7989 -0.6286 -0.6286 1.8264 1.8264 1.9493 1.9493 3.1192 3.1192 3.2987 3.2987 3.5200 3.5200 3.5360 3.5360 4.4133 4.4133 4.5315 4.5315 4.6531 4.6531 5.2619 5.2619 5.2748 5.2748 5.4379 5.4379 5.4975 5.4975 5.7371 5.7371 5.7952 5.7952 5.9577 5.9577 6.4161 6.4161 6.5388 6.5388 6.5635 6.5635 6.7837 6.7837 7.0361 7.0361 7.2283 7.2283 7.2860 7.2860 7.6363 7.6363 7.7716 7.7716 7.7815 7.7815 8.1285 8.1285 8.2515 8.2515 8.3329 8.3329 8.6446 8.6446 8.7017 8.7017 9.1336 9.1336 9.5225 9.5226 9.5419 9.5419 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 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1396-0.0000 ( 12790 PWs) bands (ev): -20.5055 -20.5055 -20.5045 -20.5045 -20.5040 -20.5040 -20.5032 -20.5032 -7.2306 -7.2306 -7.2259 -7.2259 -7.2048 -7.2048 -7.1852 -7.1852 -5.4456 -5.4456 -5.4422 -5.4422 -5.3782 -5.3782 -5.3073 -5.3073 -5.1211 -5.1211 -5.1100 -5.1100 -5.0995 -5.0995 -5.0869 -5.0869 -2.8653 -2.8653 -2.4141 -2.4141 -2.0925 -2.0925 -1.9535 -1.9535 -1.2338 -1.2338 -1.0168 -1.0168 -0.8968 -0.8968 -0.5529 -0.5529 1.9866 1.9866 2.4613 2.4613 2.7510 2.7510 2.8783 2.8783 3.1636 3.1636 3.4150 3.4150 4.3260 4.3260 4.9305 4.9305 5.1315 5.1315 5.2286 5.2286 5.2932 5.2932 5.3199 5.3199 5.4309 5.4309 5.6872 5.6872 5.8229 5.8229 6.3255 6.3255 6.6591 6.6591 6.6708 6.6708 6.8484 6.8484 6.9754 6.9754 7.0493 7.0493 7.1980 7.1980 7.2268 7.2268 7.4351 7.4351 7.5983 7.5983 7.7032 7.7032 7.8557 7.8557 8.2271 8.2271 8.3109 8.3109 8.6206 8.6206 8.6984 8.6984 8.8656 8.8656 9.0790 9.0790 9.3266 9.3267 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 0.9999 0.9999 0.0936 0.0936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1396 0.1297 ( 12759 PWs) bands (ev): -20.5052 -20.5052 -20.5044 -20.5044 -20.5042 -20.5042 -20.5035 -20.5035 -7.2245 -7.2245 -7.2150 -7.2150 -7.2113 -7.2113 -7.1948 -7.1948 -5.4301 -5.4301 -5.4080 -5.4080 -5.3939 -5.3939 -5.3409 -5.3409 -5.1212 -5.1212 -5.1112 -5.1112 -5.1054 -5.1054 -5.0954 -5.0954 -2.7140 -2.7140 -2.3603 -2.3603 -2.3093 -2.3093 -2.0969 -2.0969 -1.0365 -1.0365 -0.9038 -0.9038 -0.8525 -0.8525 -0.6391 -0.6391 1.8891 1.8891 2.0588 2.0588 2.4567 2.4567 2.5549 2.5549 4.0596 4.0596 4.3241 4.3241 4.5406 4.5406 4.7705 4.7705 5.1034 5.1034 5.2730 5.2730 5.3154 5.3154 5.3532 5.3532 5.4442 5.4442 5.5897 5.5897 5.7039 5.7039 5.9209 5.9209 6.1331 6.1331 6.3065 6.3065 6.7163 6.7163 6.9970 6.9970 7.0453 7.0453 7.0844 7.0844 7.1538 7.1538 7.4430 7.4430 7.5558 7.5558 7.9292 7.9292 7.9785 7.9785 8.1130 8.1130 8.3298 8.3298 8.7185 8.7185 8.7988 8.7988 8.8328 8.8328 9.0057 9.0057 9.4266 9.4267 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 0.9999 0.9999 0.7003 0.7003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 12790 PWs) bands (ev): -20.4968 -20.4968 -20.4955 -20.4955 -20.4949 -20.4949 -20.4939 -20.4939 -7.2555 -7.2555 -7.2325 -7.2325 -7.2290 -7.2290 -7.2035 -7.2035 -5.4205 -5.4205 -5.3822 -5.3822 -5.3621 -5.3621 -5.2608 -5.2608 -5.2302 -5.2302 -5.2209 -5.2209 -5.2131 -5.2131 -5.2094 -5.2094 -2.7010 -2.7010 -1.9536 -1.9536 -1.8975 -1.8975 -1.6333 -1.6333 -1.1538 -1.1538 -1.0803 -1.0803 -0.8658 -0.8658 -0.4875 -0.4875 1.9157 1.9157 2.6144 2.6144 2.8330 2.8330 2.8854 2.8854 2.9640 2.9640 3.2814 3.2814 3.3319 3.3319 3.8958 3.8958 4.1705 4.1705 4.5335 4.5335 4.7025 4.7025 5.1594 5.1594 5.2045 5.2045 5.4563 5.4563 5.4604 5.4604 5.5168 5.5168 5.8601 5.8601 5.8678 5.8678 6.3393 6.3393 6.4402 6.4402 6.5902 6.5902 7.1160 7.1160 7.1597 7.1597 7.4437 7.4437 8.3025 8.3025 8.4573 8.4573 8.7364 8.7364 8.9191 8.9191 8.9457 8.9457 9.1227 9.1227 9.1666 9.1666 9.1991 9.1991 9.3062 9.3062 9.3468 9.3468 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1297 ( 12797 PWs) bands (ev): -20.4965 -20.4965 -20.4958 -20.4958 -20.4946 -20.4946 -20.4941 -20.4941 -7.2489 -7.2489 -7.2372 -7.2372 -7.2235 -7.2235 -7.2105 -7.2105 -5.3940 -5.3940 -5.3670 -5.3670 -5.3662 -5.3662 -5.3056 -5.3056 -5.2359 -5.2359 -5.2292 -5.2292 -5.2073 -5.2073 -5.2021 -5.2021 -2.5563 -2.5563 -2.2057 -2.2057 -1.8539 -1.8539 -1.7303 -1.7303 -1.0140 -1.0140 -1.0087 -1.0087 -0.7435 -0.7435 -0.5746 -0.5746 1.7927 1.7927 2.0306 2.0306 2.9064 2.9064 3.0331 3.0331 3.1375 3.1375 3.2522 3.2522 3.8411 3.8411 3.9538 3.9538 4.0794 4.0794 4.7199 4.7199 4.7925 4.7925 4.9941 4.9941 5.3250 5.3250 5.3965 5.3965 5.6283 5.6283 5.6487 5.6487 5.8411 5.8411 5.8737 5.8737 5.9285 5.9285 6.0060 6.0060 6.7519 6.7519 6.7938 6.7938 6.8996 6.8996 7.3223 7.3223 8.3851 8.3851 8.7127 8.7127 8.8432 8.8432 8.9811 8.9811 9.1485 9.1485 9.2652 9.2652 9.3105 9.3105 9.4021 9.4021 9.4833 9.4833 9.5038 9.5038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1396-0.0000 ( 12813 PWs) bands (ev): -20.4963 -20.4963 -20.4953 -20.4953 -20.4951 -20.4951 -20.4943 -20.4943 -7.2552 -7.2552 -7.2300 -7.2300 -7.2259 -7.2259 -7.2093 -7.2093 -5.4203 -5.4203 -5.3832 -5.3832 -5.3361 -5.3361 -5.2813 -5.2813 -5.2348 -5.2348 -5.2327 -5.2327 -5.2098 -5.2098 -5.2058 -5.2058 -2.5529 -2.5529 -2.1845 -2.1845 -1.8946 -1.8946 -1.7362 -1.7362 -1.0731 -1.0731 -0.9304 -0.9304 -0.8002 -0.8002 -0.5258 -0.5258 1.9072 1.9072 2.2471 2.2471 2.6423 2.6423 2.7401 2.7401 2.9955 2.9955 3.1712 3.1712 4.0481 4.0481 4.1669 4.1669 4.5165 4.5165 4.6720 4.6720 4.7468 4.7468 4.9214 4.9214 5.1733 5.1733 5.4130 5.4130 5.4324 5.4324 5.4537 5.4537 5.6747 5.6747 6.0317 6.0317 6.1314 6.1314 6.4305 6.4305 6.6124 6.6124 6.6376 6.6376 7.0964 7.0964 7.4354 7.4354 8.3392 8.3392 8.4349 8.4349 8.4765 8.4765 8.5741 8.5741 8.9198 8.9198 9.1754 9.1754 9.3785 9.3785 9.6247 9.6248 9.6815 9.6816 9.7347 9.7348 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1396 0.1297 ( 12795 PWs) bands (ev): -20.4960 -20.4960 -20.4954 -20.4954 -20.4951 -20.4951 -20.4946 -20.4946 -7.2475 -7.2475 -7.2330 -7.2330 -7.2247 -7.2247 -7.2148 -7.2148 -5.3924 -5.3924 -5.3665 -5.3665 -5.3488 -5.3488 -5.3165 -5.3165 -5.2368 -5.2368 -5.2355 -5.2355 -5.2087 -5.2087 -5.2061 -5.2061 -2.4246 -2.4246 -2.1231 -2.1231 -2.0876 -2.0876 -1.8851 -1.8851 -0.9178 -0.9178 -0.8236 -0.8236 -0.7582 -0.7582 -0.5901 -0.5901 1.8527 1.8527 2.0582 2.0582 2.3153 2.3153 2.4266 2.4266 3.5695 3.5695 3.8722 3.8722 3.9988 3.9988 4.1376 4.1376 4.3666 4.3666 4.7140 4.7140 4.7885 4.7885 4.9346 4.9346 5.1437 5.1437 5.3846 5.3846 5.4698 5.4698 5.5717 5.5717 5.6917 5.6917 5.9435 5.9435 6.1708 6.1708 6.3359 6.3359 6.4568 6.4568 6.5202 6.5202 6.6704 6.6704 7.1390 7.1390 8.4372 8.4372 8.5426 8.5426 8.7696 8.7696 8.8045 8.8045 9.0751 9.0751 9.1709 9.1709 9.2868 9.2868 9.3573 9.3573 9.5161 9.5161 9.7792 9.7792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12804 PWs) bands (ev): -20.4815 -20.4815 -20.4810 -20.4810 -20.4799 -20.4799 -20.4795 -20.4795 -7.2867 -7.2867 -7.2705 -7.2705 -7.2642 -7.2642 -7.2625 -7.2625 -5.4626 -5.4626 -5.4231 -5.4231 -5.3951 -5.3951 -5.3850 -5.3850 -5.2773 -5.2773 -5.2659 -5.2659 -5.2329 -5.2329 -5.2049 -5.2049 -1.8478 -1.8478 -1.4958 -1.4958 -1.4130 -1.4130 -1.0755 -1.0755 -1.0309 -1.0309 -0.9111 -0.9111 -0.8775 -0.8775 -0.8367 -0.8367 1.5668 1.5668 1.8377 1.8377 1.8564 1.8564 2.3299 2.3299 2.4439 2.4439 2.5732 2.5732 2.9164 2.9164 3.7831 3.7831 3.9376 3.9376 4.8281 4.8281 4.8628 4.8628 4.9844 4.9844 5.0393 5.0393 5.0973 5.0973 5.2403 5.2403 5.2456 5.2456 5.3509 5.3509 5.5601 5.5601 5.5902 5.5902 5.6277 5.6277 5.9008 5.9008 6.1662 6.1662 6.3957 6.3957 6.4489 6.4489 7.9817 7.9817 8.3392 8.3392 8.5401 8.5401 9.0616 9.0616 9.1067 9.1067 9.2268 9.2268 9.3228 9.3228 9.3972 9.3972 9.5183 9.5183 10.0117 10.0118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1297 ( 12805 PWs) bands (ev): -20.4814 -20.4814 -20.4812 -20.4812 -20.4798 -20.4798 -20.4796 -20.4796 -7.2820 -7.2820 -7.2730 -7.2730 -7.2657 -7.2657 -7.2637 -7.2637 -5.4509 -5.4509 -5.4300 -5.4300 -5.3983 -5.3983 -5.3920 -5.3920 -5.2732 -5.2732 -5.2673 -5.2673 -5.2237 -5.2237 -5.2096 -5.2096 -1.7620 -1.7620 -1.5590 -1.5590 -1.4318 -1.4318 -1.2809 -1.2809 -0.9061 -0.9061 -0.8793 -0.8793 -0.8570 -0.8570 -0.8147 -0.8147 1.4898 1.4898 1.6899 1.6899 2.2264 2.2264 2.3421 2.3421 2.3801 2.3801 2.5156 2.5156 3.2312 3.2312 3.6579 3.6579 3.8997 3.8997 4.2037 4.2037 4.6973 4.6973 4.7993 4.7993 4.9986 4.9986 5.0748 5.0748 5.2104 5.2104 5.2975 5.2975 5.5950 5.5950 5.6433 5.6433 5.8090 5.8090 5.8799 5.8799 6.1025 6.1025 6.2494 6.2494 6.3261 6.3261 6.5878 6.5878 8.3004 8.3004 8.4496 8.4496 8.5021 8.5021 8.7617 8.7617 8.8049 8.8049 8.8897 8.8897 9.1439 9.1439 9.4227 9.4227 9.4898 9.4898 9.6693 9.6693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1396-0.0000 ( 12842 PWs) bands (ev): -20.4811 -20.4811 -20.4807 -20.4807 -20.4803 -20.4803 -20.4799 -20.4799 -7.2867 -7.2867 -7.2688 -7.2688 -7.2655 -7.2655 -7.2628 -7.2628 -5.4599 -5.4599 -5.4180 -5.4180 -5.4012 -5.4012 -5.3894 -5.3894 -5.2680 -5.2680 -5.2521 -5.2521 -5.2403 -5.2403 -5.2200 -5.2200 -1.7714 -1.7714 -1.5946 -1.5946 -1.3714 -1.3714 -1.2050 -1.2050 -0.9864 -0.9864 -0.9065 -0.9065 -0.8415 -0.8415 -0.7941 -0.7941 1.5314 1.5314 1.8085 1.8085 1.9635 1.9635 1.9991 1.9991 2.5873 2.5873 2.7889 2.7889 3.0672 3.0672 3.5997 3.5997 3.9721 3.9721 4.4713 4.4713 4.7467 4.7467 4.8805 4.8805 4.9376 4.9376 5.0711 5.0711 5.1292 5.1292 5.2484 5.2484 5.4085 5.4085 5.4605 5.4605 5.8474 5.8474 5.9123 5.9123 5.9374 5.9374 6.4068 6.4068 6.5997 6.5997 6.6934 6.6934 8.2907 8.2907 8.4523 8.4523 8.5451 8.5451 8.5604 8.5604 8.7960 8.7960 9.0180 9.0180 9.1539 9.1539 9.4925 9.4925 9.5817 9.5817 9.8929 9.8929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1396 0.1297 ( 12840 PWs) bands (ev): -20.4810 -20.4810 -20.4808 -20.4808 -20.4802 -20.4802 -20.4800 -20.4800 -7.2818 -7.2818 -7.2721 -7.2721 -7.2662 -7.2662 -7.2640 -7.2640 -5.4472 -5.4472 -5.4233 -5.4233 -5.4063 -5.4063 -5.3979 -5.3979 -5.2610 -5.2610 -5.2531 -5.2531 -5.2347 -5.2347 -5.2237 -5.2237 -1.6910 -1.6910 -1.5306 -1.5306 -1.4966 -1.4966 -1.3566 -1.3566 -0.9016 -0.9016 -0.8685 -0.8685 -0.8402 -0.8402 -0.8033 -0.8033 1.5786 1.5786 1.7997 1.7997 1.9086 1.9086 2.0328 2.0328 2.6801 2.6801 2.9806 2.9806 3.0650 3.0650 3.4440 3.4440 4.0111 4.0111 4.3136 4.3136 4.4503 4.4503 4.5750 4.5750 4.8215 4.8215 5.0134 5.0134 5.1612 5.1612 5.2042 5.2042 5.6495 5.6495 5.7943 5.7943 5.8726 5.8726 6.1336 6.1336 6.1449 6.1449 6.3919 6.3919 6.6393 6.6393 6.7276 6.7276 8.3528 8.3528 8.4806 8.4806 8.5348 8.5348 8.6604 8.6604 8.7575 8.7575 8.9384 8.9384 9.0873 9.0873 9.3934 9.3934 9.4148 9.4148 9.7260 9.7260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.5674 ev ! total energy = -386.38697643 Ry Harris-Foulkes estimate = -386.38697643 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.18577746 Ry hartree contribution = 32.59365189 Ry xc contribution = -155.21266296 Ry ewald contribution = -279.95360276 Ry smearing contrib. (-TS) = -0.00014006 Ry convergence has been achieved in 11 iterations Writing output data file BaxAlGex2.save init_run : 3.64s CPU 3.92s WALL ( 1 calls) electrons : 105.54s CPU 110.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.12s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 90.13s CPU 92.80s WALL ( 12 calls) sum_band : 12.85s CPU 13.80s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 2.55s CPU 3.48s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.51s WALL ( 300 calls) cegterg : 82.50s CPU 85.01s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.24s WALL ( 144 calls) addusdens : 1.03s CPU 1.87s WALL ( 12 calls) Called by *egterg: h_psi : 50.19s CPU 50.74s WALL ( 725 calls) s_psi : 8.35s CPU 8.35s WALL ( 725 calls) g_psi : 0.11s CPU 0.13s WALL ( 569 calls) cdiaghg : 15.79s CPU 15.85s WALL ( 701 calls) cegterg:over : 4.02s CPU 4.02s WALL ( 569 calls) cegterg:upda : 3.50s CPU 3.51s WALL ( 569 calls) cegterg:last : 1.21s CPU 1.22s WALL ( 144 calls) cdiaghg:chol : 1.01s CPU 0.97s WALL ( 701 calls) cdiaghg:inve : 0.72s CPU 0.72s WALL ( 701 calls) cdiaghg:para : 1.28s CPU 1.33s WALL ( 1402 calls) Called by h_psi: h_psi:vloc : 33.00s CPU 33.47s WALL ( 725 calls) h_psi:vnl : 17.01s CPU 17.08s WALL ( 725 calls) add_vuspsi : 8.94s CPU 9.01s WALL ( 725 calls) General routines calbec : 10.83s CPU 10.87s WALL ( 869 calls) fft : 0.24s CPU 0.22s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 36.68s CPU 37.06s WALL ( 219396 calls) interpolate : 0.08s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 13.53s CPU 13.12s WALL ( 219858 calls) PWSCF : 1m53.87s CPU 2m 0.31s WALL This run was terminated on: 19:15:55 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=