Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 60 37 10 3398 1639 242 Max 61 38 11 3405 1656 251 Sum 2173 1345 379 122377 59239 8825 bravais-lattice index = 14 lattice parameter (alat) = 9.8540 a.u. unit-cell volume = 1242.1236 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 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)= 9.853976 celldm(2)= 1.000000 celldm(3)= 1.498993 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 1.498993 ) 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 0.667114 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Zr 4.00 91.22400 Zr( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -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 0.2223715), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2223715), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2223715), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2223715), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2223715), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2223715), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2223715), 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 = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 122377 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 59239 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 418, 86) NL pseudopotentials 0.74 Mb ( 209, 231) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3400) G-vector shells 0.01 Mb ( 1510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 418, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.61 Mb ( 231, 2, 86) 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 71.98047, renormalised to 72.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 9.2 secs total energy = -359.45727894 Ry Harris-Foulkes estimate = -361.95525139 Ry estimated scf accuracy < 3.40686286 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 3.9 total cpu time spent up to now is 13.8 secs total energy = -359.83293275 Ry Harris-Foulkes estimate = -362.15828960 Ry estimated scf accuracy < 5.10245132 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 3.3 total cpu time spent up to now is 16.7 secs total energy = -360.50994885 Ry Harris-Foulkes estimate = -360.68704432 Ry estimated scf accuracy < 0.55934626 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-04, avg # of iterations = 5.7 total cpu time spent up to now is 22.1 secs total energy = -361.02629748 Ry Harris-Foulkes estimate = -361.09508668 Ry estimated scf accuracy < 0.21860713 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 1.8 total cpu time spent up to now is 24.7 secs total energy = -360.98508914 Ry Harris-Foulkes estimate = -361.03456569 Ry estimated scf accuracy < 0.08462972 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 6.0 total cpu time spent up to now is 30.0 secs total energy = -361.03151293 Ry Harris-Foulkes estimate = -361.06695775 Ry estimated scf accuracy < 0.12366385 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.5 secs total energy = -361.01150645 Ry Harris-Foulkes estimate = -361.03470795 Ry estimated scf accuracy < 0.05634066 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-05, avg # of iterations = 4.0 total cpu time spent up to now is 36.5 secs total energy = -361.03563140 Ry Harris-Foulkes estimate = -361.04178708 Ry estimated scf accuracy < 0.01618694 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.1 total cpu time spent up to now is 39.1 secs total energy = -361.03413652 Ry Harris-Foulkes estimate = -361.03641282 Ry estimated scf accuracy < 0.00471125 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-06, avg # of iterations = 5.1 total cpu time spent up to now is 43.6 secs total energy = -361.03816169 Ry Harris-Foulkes estimate = -361.03878937 Ry estimated scf accuracy < 0.00408619 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-06, avg # of iterations = 1.0 total cpu time spent up to now is 46.1 secs total energy = -361.03699924 Ry Harris-Foulkes estimate = -361.03819817 Ry estimated scf accuracy < 0.00284095 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 4.7 total cpu time spent up to now is 49.9 secs total energy = -361.03775082 Ry Harris-Foulkes estimate = -361.03780528 Ry estimated scf accuracy < 0.00009239 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 4.3 total cpu time spent up to now is 54.1 secs total energy = -361.03779846 Ry Harris-Foulkes estimate = -361.03780471 Ry estimated scf accuracy < 0.00002311 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 1.2 total cpu time spent up to now is 56.6 secs total energy = -361.03779383 Ry Harris-Foulkes estimate = -361.03779910 Ry estimated scf accuracy < 0.00001084 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 4.0 total cpu time spent up to now is 60.6 secs total energy = -361.03780041 Ry Harris-Foulkes estimate = -361.03780018 Ry estimated scf accuracy < 0.00000429 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 63.1 secs total energy = -361.03780047 Ry Harris-Foulkes estimate = -361.03780045 Ry estimated scf accuracy < 0.00000487 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 65.6 secs total energy = -361.03779923 Ry Harris-Foulkes estimate = -361.03780048 Ry estimated scf accuracy < 0.00000494 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 68.1 secs total energy = -361.03779868 Ry Harris-Foulkes estimate = -361.03779932 Ry estimated scf accuracy < 0.00000248 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 3.4 total cpu time spent up to now is 71.4 secs total energy = -361.03779916 Ry Harris-Foulkes estimate = -361.03779913 Ry estimated scf accuracy < 0.00000008 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 4.2 total cpu time spent up to now is 75.4 secs total energy = -361.03779911 Ry Harris-Foulkes estimate = -361.03779919 Ry estimated scf accuracy < 0.00000016 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 4.4 total cpu time spent up to now is 79.4 secs total energy = -361.03779915 Ry Harris-Foulkes estimate = -361.03779915 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 1.8 total cpu time spent up to now is 82.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7317 PWs) bands (ev): -21.2836 -21.2836 -16.6104 -16.6104 -16.4341 -16.4341 -14.2003 -14.2003 -14.1948 -14.1948 -13.9721 -13.9721 -13.9498 -13.9498 -13.1035 -13.1035 -12.9108 -12.9108 -7.8654 -7.8654 -5.9448 -5.9448 -5.7634 -5.7634 -4.5252 -4.5252 -3.3788 -3.3788 -2.4968 -2.4968 -2.4882 -2.4882 -1.1742 -1.1742 -1.1127 -1.1127 -1.0976 -1.0976 -0.4006 -0.4006 0.1173 0.1173 0.1254 0.1254 1.2190 1.2190 1.4310 1.4310 1.4613 1.4613 1.7570 1.7570 1.7698 1.7698 2.2574 2.2574 2.2943 2.2943 2.3695 2.3695 3.4788 3.4788 3.4924 3.4924 3.5064 3.5064 3.6749 3.6749 3.8696 3.8696 3.9117 3.9117 7.7264 7.7264 8.1769 8.1769 8.2310 8.2310 9.5748 9.5748 10.9788 10.9788 11.0672 11.0672 11.1081 11.1082 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 0.0000 0.0000 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 0.2224 ( 7407 PWs) bands (ev): -21.2833 -21.2833 -16.6201 -16.6201 -16.4259 -16.4259 -14.2024 -14.2024 -14.1964 -14.1964 -13.9699 -13.9699 -13.9481 -13.9481 -13.0594 -13.0594 -12.9543 -12.9543 -7.8700 -7.8700 -5.9752 -5.9752 -5.7658 -5.7658 -4.4011 -4.4011 -3.5025 -3.5025 -2.4807 -2.4807 -2.4712 -2.4712 -1.2104 -1.2104 -1.1501 -1.1501 -0.9620 -0.9620 -0.5014 -0.5014 0.1690 0.1690 0.1692 0.1692 1.2876 1.2876 1.2959 1.2959 1.4213 1.4213 1.9444 1.9444 1.9696 1.9696 2.0994 2.0994 2.2716 2.2716 2.3067 2.3067 3.3478 3.3478 3.3695 3.3695 3.4796 3.4796 3.6740 3.6740 3.9175 3.9175 3.9489 3.9489 7.8182 7.8182 8.2075 8.2075 8.2602 8.2602 10.0315 10.0315 10.6042 10.6042 11.0865 11.0865 11.1031 11.1031 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 0.0000 0.0000 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 ( 7395 PWs) bands (ev): -21.2801 -21.2801 -16.5575 -16.5575 -16.4491 -16.4491 -14.1964 -14.1964 -14.1721 -14.1721 -14.0911 -14.0911 -13.9672 -13.9672 -13.0734 -13.0734 -12.9330 -12.9330 -7.8584 -7.8584 -5.9290 -5.9290 -5.7723 -5.7723 -4.2229 -4.2229 -3.7170 -3.7170 -2.4314 -2.4314 -2.0467 -2.0467 -1.4166 -1.4166 -1.0711 -1.0711 -0.9086 -0.9086 -0.5078 -0.5078 0.3543 0.3543 0.3826 0.3826 0.9562 0.9562 1.4034 1.4034 1.5347 1.5347 1.8202 1.8202 1.8356 1.8356 1.8747 1.8747 2.1522 2.1522 2.2522 2.2522 3.1540 3.1540 3.4197 3.4197 3.4318 3.4318 3.5127 3.5127 3.6449 3.6449 3.8922 3.8922 8.0399 8.0399 8.2783 8.2783 8.4976 8.4976 10.0893 10.0893 10.8171 10.8171 11.0892 11.0892 11.2627 11.2627 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 0.0000 0.0000 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 0.2224 ( 7400 PWs) bands (ev): -21.2798 -21.2798 -16.5620 -16.5620 -16.4465 -16.4465 -14.1982 -14.1982 -14.1717 -14.1717 -14.0886 -14.0886 -13.9653 -13.9653 -13.0468 -13.0468 -12.9609 -12.9609 -7.8608 -7.8608 -5.9451 -5.9451 -5.7705 -5.7705 -4.1404 -4.1404 -3.7983 -3.7983 -2.4159 -2.4159 -2.0619 -2.0619 -1.3825 -1.3825 -1.1013 -1.1013 -0.8194 -0.8194 -0.5354 -0.5354 0.3818 0.3818 0.3888 0.3888 0.9708 0.9708 1.3142 1.3142 1.5845 1.5845 1.7025 1.7025 1.8415 1.8415 1.9580 1.9580 2.1744 2.1744 2.2210 2.2210 3.1314 3.1314 3.3252 3.3252 3.3588 3.3588 3.4860 3.4860 3.7543 3.7543 3.9160 3.9160 8.0928 8.0928 8.3011 8.3011 8.5424 8.5424 10.3725 10.3725 10.7129 10.7129 11.0585 11.0585 11.1276 11.1276 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 0.0000 0.0000 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 ( 7434 PWs) bands (ev): -21.2743 -21.2743 -16.5003 -16.5003 -16.4333 -16.4333 -14.3327 -14.3327 -14.1939 -14.1939 -14.0901 -14.0901 -13.9788 -13.9788 -13.0313 -13.0313 -12.9803 -12.9803 -7.8449 -7.8449 -5.8955 -5.8955 -5.7750 -5.7750 -4.2456 -4.2456 -3.2822 -3.2822 -2.3464 -2.3464 -2.1949 -2.1949 -1.2631 -1.2631 -0.8767 -0.8767 -0.6689 -0.6689 -0.4957 -0.4957 0.6156 0.6156 0.6393 0.6393 0.9002 0.9002 1.0467 1.0467 1.3599 1.3599 1.5990 1.5990 1.6572 1.6572 1.7616 1.7616 1.9817 1.9817 2.0783 2.0783 2.7087 2.7087 3.0780 3.0780 3.1043 3.1043 3.5096 3.5096 3.7612 3.7612 3.8809 3.8809 8.1328 8.1328 8.7136 8.7136 8.8802 8.8802 10.5520 10.5520 10.8181 10.8181 11.1875 11.1876 11.4520 11.4521 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 0.0000 0.0000 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 0.2224 ( 7435 PWs) bands (ev): -21.2741 -21.2741 -16.5067 -16.5067 -16.4273 -16.4273 -14.3486 -14.3486 -14.1962 -14.1962 -14.0726 -14.0726 -13.9763 -13.9763 -13.0452 -13.0452 -12.9674 -12.9674 -7.8477 -7.8477 -5.9075 -5.9075 -5.7789 -5.7789 -4.2079 -4.2079 -3.3133 -3.3133 -2.3406 -2.3406 -2.1567 -2.1567 -1.3403 -1.3403 -0.8779 -0.8779 -0.6007 -0.6007 -0.4675 -0.4675 0.5339 0.5339 0.7906 0.7906 0.9005 0.9005 1.0671 1.0671 1.3573 1.3573 1.4583 1.4583 1.6506 1.6506 1.7915 1.7915 1.9527 1.9527 2.0305 2.0305 2.6603 2.6603 3.1031 3.1031 3.3707 3.3707 3.4957 3.4957 3.5295 3.5295 3.8841 3.8841 8.1675 8.1675 8.7309 8.7309 8.9556 8.9556 10.4426 10.4426 10.9439 10.9439 11.1492 11.1492 11.2421 11.2422 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 0.0000 0.0000 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 ( 7431 PWs) bands (ev): -21.2754 -21.2754 -16.4858 -16.4858 -16.4641 -16.4641 -14.2903 -14.2903 -14.1562 -14.1562 -14.1230 -14.1230 -13.9957 -13.9957 -13.0412 -13.0412 -12.9656 -12.9656 -7.8479 -7.8479 -5.9031 -5.9031 -5.7789 -5.7789 -3.9686 -3.9686 -3.7982 -3.7982 -2.3715 -2.3715 -1.6364 -1.6364 -1.5867 -1.5867 -1.0611 -1.0611 -0.6789 -0.6789 -0.5177 -0.5177 0.6307 0.6307 0.6945 0.6945 0.7787 0.7787 0.9843 0.9843 1.4748 1.4748 1.7158 1.7158 1.7575 1.7575 1.9055 1.9055 1.9592 1.9592 2.1189 2.1189 2.7550 2.7550 3.0631 3.0631 3.1516 3.1516 3.5647 3.5647 3.6356 3.6356 3.8812 3.8812 8.3440 8.3440 8.4750 8.4750 8.7796 8.7796 10.6756 10.6756 10.8162 10.8162 11.0660 11.0660 11.3621 11.3621 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 0.0000 0.0000 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 0.2224 ( 7418 PWs) bands (ev): -21.2752 -21.2752 -16.4848 -16.4848 -16.4664 -16.4664 -14.3026 -14.3026 -14.1568 -14.1568 -14.1108 -14.1108 -13.9917 -13.9917 -13.0445 -13.0445 -12.9641 -12.9641 -7.8496 -7.8496 -5.9107 -5.9107 -5.7775 -5.7775 -3.9931 -3.9931 -3.7756 -3.7756 -2.3578 -2.3578 -1.6579 -1.6579 -1.5612 -1.5612 -1.0456 -1.0456 -0.6276 -0.6276 -0.5281 -0.5281 0.6342 0.6342 0.6576 0.6576 0.8783 0.8783 1.0258 1.0258 1.4121 1.4121 1.5131 1.5131 1.7423 1.7423 1.8860 1.8860 2.0385 2.0385 2.1076 2.1076 2.7532 2.7532 3.0091 3.0091 3.3044 3.3044 3.4725 3.4725 3.6714 3.6714 3.8597 3.8597 8.3747 8.3747 8.5000 8.5000 8.8331 8.8331 10.5302 10.5302 10.8789 10.8789 11.1011 11.1012 11.2426 11.2426 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 0.0000 0.0000 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 ( 7437 PWs) bands (ev): -21.2725 -21.2725 -16.4767 -16.4767 -16.4338 -16.4338 -14.3824 -14.3824 -14.1518 -14.1518 -14.0821 -14.0821 -14.0348 -14.0348 -13.0138 -13.0138 -12.9966 -12.9966 -7.8410 -7.8410 -5.8848 -5.8848 -5.7819 -5.7819 -4.0786 -4.0786 -3.4885 -3.4885 -2.3963 -2.3963 -1.7648 -1.7648 -1.1806 -1.1806 -1.0720 -1.0720 -0.5916 -0.5916 -0.4691 -0.4691 0.3960 0.3960 0.6983 0.6983 0.7853 0.7853 1.3061 1.3061 1.4799 1.4799 1.5952 1.5952 1.6541 1.6541 1.7614 1.7614 1.9093 1.9093 1.9393 1.9393 2.5970 2.5970 2.7238 2.7238 2.9492 2.9492 3.5848 3.5848 3.7153 3.7153 3.9458 3.9458 8.3975 8.3975 8.7897 8.7897 8.8490 8.8490 10.5775 10.5775 10.9395 10.9395 11.0386 11.0386 11.4949 11.4949 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 0.0000 0.0000 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 0.2224 ( 7419 PWs) bands (ev): -21.2723 -21.2723 -16.4819 -16.4819 -16.4288 -16.4288 -14.4011 -14.4011 -14.1514 -14.1514 -14.0642 -14.0642 -14.0316 -14.0316 -13.0333 -13.0333 -12.9796 -12.9796 -7.8428 -7.8428 -5.8922 -5.8922 -5.7805 -5.7805 -4.0647 -4.0647 -3.5045 -3.5045 -2.3585 -2.3585 -1.7784 -1.7784 -1.2419 -1.2419 -1.0687 -1.0687 -0.5451 -0.5451 -0.4555 -0.4555 0.6216 0.6216 0.6317 0.6317 0.7235 0.7235 1.2566 1.2566 1.4064 1.4064 1.5299 1.5299 1.7049 1.7049 1.7317 1.7317 1.9039 1.9039 1.9598 1.9598 2.5521 2.5521 2.7387 2.7387 3.2027 3.2027 3.5581 3.5581 3.6324 3.6324 3.8071 3.8071 8.4351 8.4351 8.8293 8.8293 8.8940 8.8940 10.5215 10.5215 10.8370 10.8370 11.0298 11.0298 11.3376 11.3376 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 0.0000 0.0000 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 0.2309-0.2224 ( 7400 PWs) bands (ev): -21.2798 -21.2798 -16.5629 -16.5629 -16.4455 -16.4455 -14.1986 -14.1986 -14.1670 -14.1670 -14.0940 -14.0940 -13.9648 -13.9648 -13.0565 -13.0565 -12.9505 -12.9505 -7.8608 -7.8608 -5.9437 -5.9437 -5.7725 -5.7725 -4.1684 -4.1684 -3.7679 -3.7679 -2.4256 -2.4256 -2.0570 -2.0570 -1.3777 -1.3777 -1.0769 -1.0769 -0.8318 -0.8318 -0.5352 -0.5352 0.3644 0.3644 0.4083 0.4083 1.0396 1.0396 1.3256 1.3256 1.4904 1.4904 1.6213 1.6213 1.7900 1.7900 1.9605 1.9605 2.2413 2.2413 2.2711 2.2711 3.0840 3.0840 3.2498 3.2498 3.3740 3.3740 3.5572 3.5572 3.8142 3.8142 3.9202 3.9202 8.0813 8.0813 8.3177 8.3177 8.5309 8.5309 10.3585 10.3585 10.7073 10.7073 11.0366 11.0367 11.1415 11.1415 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 0.0000 0.0000 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 0.4619-0.2224 ( 7435 PWs) bands (ev): -21.2741 -21.2741 -16.5090 -16.5090 -16.4248 -16.4248 -14.3474 -14.3474 -14.1964 -14.1964 -14.0747 -14.0747 -13.9760 -13.9760 -13.0597 -13.0597 -12.9516 -12.9516 -7.8477 -7.8477 -5.9050 -5.9050 -5.7823 -5.7823 -4.2273 -4.2273 -3.2906 -3.2906 -2.3455 -2.3455 -2.1687 -2.1687 -1.2821 -1.2821 -0.8620 -0.8620 -0.6110 -0.6110 -0.5096 -0.5096 0.5650 0.5650 0.8658 0.8658 0.9483 0.9483 0.9674 0.9674 1.3403 1.3403 1.4039 1.4039 1.5221 1.5221 1.8472 1.8472 2.0003 2.0003 2.0612 2.0612 2.5914 2.5914 3.1015 3.1015 3.1905 3.1905 3.5933 3.5933 3.7201 3.7201 3.8774 3.8774 8.1630 8.1630 8.7366 8.7366 8.9406 8.9406 10.4378 10.4378 10.8781 10.8781 11.1539 11.1539 11.2514 11.2514 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 0.0000 0.0000 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 7.4180 ev ! total energy = -361.03779914 Ry Harris-Foulkes estimate = -361.03779915 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.27093340 Ry hartree contribution = 120.07492633 Ry xc contribution = -96.59334457 Ry ewald contribution = -223.24844751 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file BaZrxPO4x2.save init_run : 1.46s CPU 1.60s WALL ( 1 calls) electrons : 76.84s CPU 77.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.02s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 62.02s CPU 62.86s WALL ( 22 calls) sum_band : 11.30s CPU 11.47s WALL ( 22 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 23 calls) v_h : 0.01s CPU 0.01s WALL ( 23 calls) v_xc : 0.16s CPU 0.15s WALL ( 23 calls) newd : 3.20s CPU 3.31s WALL ( 23 calls) mix_rho : 0.13s CPU 0.14s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.26s WALL ( 540 calls) cegterg : 59.38s CPU 60.05s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.21s WALL ( 264 calls) addusdens : 2.52s CPU 2.56s WALL ( 22 calls) Called by *egterg: h_psi : 34.56s CPU 34.96s WALL ( 1129 calls) s_psi : 2.93s CPU 3.01s WALL ( 1129 calls) g_psi : 0.08s CPU 0.10s WALL ( 853 calls) cdiaghg : 14.64s CPU 14.79s WALL ( 1117 calls) cegterg:over : 2.65s CPU 2.66s WALL ( 853 calls) cegterg:upda : 2.30s CPU 2.38s WALL ( 853 calls) cegterg:last : 0.78s CPU 0.78s WALL ( 264 calls) cdiaghg:chol : 0.82s CPU 0.89s WALL ( 1117 calls) cdiaghg:inve : 0.66s CPU 0.61s WALL ( 1117 calls) cdiaghg:para : 1.14s CPU 1.15s WALL ( 2234 calls) Called by h_psi: h_psi:vloc : 27.95s CPU 28.29s WALL ( 1129 calls) h_psi:vnl : 6.42s CPU 6.51s WALL ( 1129 calls) add_vuspsi : 3.40s CPU 3.30s WALL ( 1129 calls) General routines calbec : 4.18s CPU 4.40s WALL ( 1393 calls) fft : 0.60s CPU 0.62s WALL ( 697 calls) ffts : 0.02s CPU 0.04s WALL ( 180 calls) fftw : 30.95s CPU 31.28s WALL ( 285528 calls) interpolate : 0.13s CPU 0.13s WALL ( 180 calls) Parallel routines fft_scatter : 11.02s CPU 11.27s WALL ( 286405 calls) PWSCF : 1m21.80s CPU 1m23.90s WALL This run was terminated on: 13:59:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=