Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:16:10 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 35 10 2302 1393 214 Max 49 36 11 2311 1419 219 Sum 1761 1271 367 83123 50625 7799 bravais-lattice index = 14 lattice parameter (alat) = 7.0317 a.u. unit-cell volume = 1126.9609 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 7.031670 celldm(2)= 1.677506 celldm(3)= 1.932276 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 1.677506 0.000000 ) a(3) = ( 0.000000 0.000000 1.932276 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.596123 -0.000000 ) b(3) = ( 0.000000 0.000000 0.517524 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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. # 3 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Ni 10.00 58.69340 Ni( 1.00) As 5.00 74.92160 As( 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 ) ( -0.8387530 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9661381 ) 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 ) ( -0.8387530 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9661381 ) 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 ) ( -0.8387530 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9661381 ) 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 ) ( -0.8387530 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9661381 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1725081), wk = 0.0370370 k( 3) = ( 0.0000000 0.1987077 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1987077 0.1725081), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1725081), wk = 0.0740741 k( 7) = ( 0.1666667 0.1987077 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1987077 0.1725081), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1725081), wk = 0.0740741 k( 11) = ( 0.3333333 0.1987077 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1987077 0.1725081), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1725081), wk = 0.0370370 k( 15) = ( -0.5000000 0.1987077 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1987077 0.1725081), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 83123 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 50625 G-vectors FFT dimensions: ( 32, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 380, 134) NL pseudopotentials 0.95 Mb ( 190, 328) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2311) G-vector shells 0.01 Mb ( 1150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.11 Mb ( 380, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 0.62 Mb ( 5120, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99278, renormalised to 112.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -954.89608300 Ry Harris-Foulkes estimate = -956.99740032 Ry estimated scf accuracy < 2.42847754 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 5.2 total cpu time spent up to now is 25.0 secs total energy = -945.48533178 Ry Harris-Foulkes estimate = -971.08486333 Ry estimated scf accuracy < 201.00391274 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 4.1 total cpu time spent up to now is 36.0 secs total energy = -956.74121274 Ry Harris-Foulkes estimate = -956.80996190 Ry estimated scf accuracy < 0.53748324 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 40.9 secs total energy = -956.69991130 Ry Harris-Foulkes estimate = -956.75767991 Ry estimated scf accuracy < 0.32578625 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 1.9 total cpu time spent up to now is 46.1 secs total energy = -956.72378338 Ry Harris-Foulkes estimate = -956.72478555 Ry estimated scf accuracy < 0.00545471 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 5.1 total cpu time spent up to now is 59.0 secs total energy = -956.72752003 Ry Harris-Foulkes estimate = -956.72869729 Ry estimated scf accuracy < 0.00164924 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.7 total cpu time spent up to now is 69.3 secs total energy = -956.72836898 Ry Harris-Foulkes estimate = -956.73000754 Ry estimated scf accuracy < 0.01087393 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 2.2 total cpu time spent up to now is 75.3 secs total energy = -956.72786413 Ry Harris-Foulkes estimate = -956.72867566 Ry estimated scf accuracy < 0.00300976 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.1 total cpu time spent up to now is 82.1 secs total energy = -956.72819712 Ry Harris-Foulkes estimate = -956.72820259 Ry estimated scf accuracy < 0.00005037 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 2.5 total cpu time spent up to now is 88.5 secs total energy = -956.72820111 Ry Harris-Foulkes estimate = -956.72820659 Ry estimated scf accuracy < 0.00002638 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 1.3 total cpu time spent up to now is 93.5 secs total energy = -956.72820062 Ry Harris-Foulkes estimate = -956.72820254 Ry estimated scf accuracy < 0.00000521 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 3.6 total cpu time spent up to now is 101.6 secs total energy = -956.72820229 Ry Harris-Foulkes estimate = -956.72820250 Ry estimated scf accuracy < 0.00000101 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 1.3 total cpu time spent up to now is 106.5 secs total energy = -956.72820230 Ry Harris-Foulkes estimate = -956.72820235 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.2 total cpu time spent up to now is 113.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6305 PWs) bands (ev): -38.7414 -38.7414 -38.7193 -38.7193 -38.7116 -38.7116 -38.6898 -38.6898 -16.3824 -16.3824 -16.3265 -16.3265 -16.3128 -16.3128 -16.2400 -16.2400 -14.3644 -14.3644 -14.3049 -14.3049 -14.3049 -14.3049 -14.2733 -14.2733 -14.1764 -14.1764 -14.1242 -14.1242 -14.1180 -14.1180 -14.0778 -14.0778 2.4108 2.4108 3.7308 3.7308 4.1391 4.1391 4.3224 4.3224 9.0293 9.0293 9.4013 9.4013 10.2606 10.2606 10.3903 10.3903 10.8677 10.8677 11.3354 11.3354 11.3993 11.3993 11.8652 11.8652 11.9245 11.9245 12.1843 12.1843 12.4845 12.4845 12.7580 12.7580 13.0338 13.0338 13.3066 13.3066 13.3383 13.3383 13.6253 13.6253 13.6527 13.6527 13.8274 13.8274 13.8647 13.8647 13.9567 13.9567 14.0911 14.0911 14.1685 14.1685 14.4586 14.4586 14.4742 14.4742 14.5869 14.5869 14.6501 14.6501 14.6628 14.6628 14.7537 14.7537 14.9884 14.9884 15.1504 15.1504 15.2671 15.2671 15.5690 15.5690 15.9179 15.9179 16.1094 16.1094 16.3771 16.3771 16.5540 16.5540 16.6472 16.6472 16.6589 16.6589 16.7354 16.7354 17.5398 17.5398 17.7209 17.7209 17.8388 17.8388 17.9763 17.9763 18.2982 18.2982 18.3810 18.3810 18.5508 18.5508 19.0262 19.0262 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9674 0.9674 0.9261 0.9261 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 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 0.1725 ( 6318 PWs) bands (ev): -38.7379 -38.7379 -38.7287 -38.7287 -38.7025 -38.7025 -38.6933 -38.6933 -16.3746 -16.3746 -16.3529 -16.3529 -16.2821 -16.2821 -16.2519 -16.2519 -14.3551 -14.3551 -14.3321 -14.3321 -14.2830 -14.2830 -14.2742 -14.2742 -14.1684 -14.1684 -14.1462 -14.1462 -14.1007 -14.1007 -14.0848 -14.0848 2.6620 2.6620 3.2719 3.2719 4.2751 4.2751 4.3226 4.3226 9.2750 9.2750 9.9988 9.9988 10.0969 10.0969 10.2976 10.2976 10.5486 10.5486 11.2921 11.2921 11.3414 11.3414 11.3899 11.3899 12.1502 12.1502 12.2367 12.2367 12.4235 12.4235 12.6743 12.6743 12.9842 12.9842 13.3406 13.3406 13.4850 13.4850 13.6313 13.6313 13.7268 13.7268 13.7522 13.7522 13.8334 13.8334 13.9271 13.9271 14.1222 14.1222 14.1867 14.1867 14.2616 14.2616 14.3288 14.3288 14.4678 14.4678 14.5015 14.5015 14.7415 14.7415 14.7861 14.7861 15.1114 15.1114 15.1932 15.1932 15.4833 15.4833 15.5359 15.5359 15.6234 15.6234 16.0838 16.0838 16.0934 16.0934 16.7650 16.7650 16.8071 16.8071 16.8939 16.8939 17.1225 17.1225 17.1944 17.1944 17.4698 17.4698 17.5401 17.5401 18.2633 18.2633 18.3887 18.3887 18.7892 18.7892 18.9864 18.9864 19.0545 19.0545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1987-0.0000 ( 6332 PWs) bands (ev): -38.7360 -38.7360 -38.7250 -38.7250 -38.7064 -38.7064 -38.6953 -38.6953 -16.3676 -16.3676 -16.3398 -16.3398 -16.2936 -16.2936 -16.2573 -16.2573 -14.3490 -14.3490 -14.3195 -14.3195 -14.2704 -14.2704 -14.2375 -14.2375 -14.1950 -14.1950 -14.1679 -14.1679 -14.1116 -14.1116 -14.0999 -14.0999 2.7792 2.7792 3.6546 3.6546 3.8665 3.8665 4.1222 4.1222 9.0769 9.0769 9.1320 9.1320 10.0193 10.0193 11.2229 11.2229 11.3986 11.3986 11.4674 11.4674 11.5750 11.5750 11.7356 11.7356 11.7488 11.7488 12.0114 12.0114 12.1673 12.1673 12.5713 12.5713 12.9873 12.9873 13.3232 13.3232 13.3946 13.3946 13.4757 13.4757 13.7234 13.7234 13.9150 13.9150 14.0084 14.0084 14.1010 14.1010 14.1216 14.1216 14.1642 14.1642 14.3825 14.3825 14.4267 14.4267 14.5022 14.5022 14.6101 14.6101 14.6739 14.6739 14.7539 14.7539 14.9436 14.9436 15.0084 15.0084 15.3663 15.3663 15.6361 15.6361 15.6649 15.6649 16.1167 16.1167 16.2424 16.2424 16.3489 16.3489 16.6016 16.6016 17.1410 17.1410 17.5142 17.5142 17.5697 17.5697 17.9119 17.9119 17.9387 17.9387 17.9921 17.9921 18.4400 18.4400 18.5154 18.5154 18.6072 18.6072 18.7758 18.7758 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1987 0.1725 ( 6342 PWs) bands (ev): -38.7339 -38.7339 -38.7286 -38.7286 -38.7028 -38.7028 -38.6976 -38.6976 -16.3621 -16.3621 -16.3490 -16.3490 -16.2822 -16.2822 -16.2648 -16.2648 -14.3418 -14.3418 -14.3273 -14.3273 -14.2611 -14.2611 -14.2450 -14.2450 -14.1886 -14.1886 -14.1750 -14.1750 -14.1092 -14.1092 -14.1033 -14.1033 2.9942 2.9942 3.4806 3.4806 3.8348 3.8348 4.0408 4.0408 9.2854 9.2854 9.4158 9.4158 9.9320 9.9320 10.5570 10.5570 11.4057 11.4057 11.4996 11.4996 11.6198 11.6198 11.7737 11.7737 11.9228 11.9228 12.1244 12.1244 12.2671 12.2671 12.3433 12.3433 12.9878 12.9878 13.3793 13.3793 13.4800 13.4800 13.5643 13.5643 13.5980 13.5980 13.7688 13.7688 13.9359 13.9359 14.0018 14.0018 14.0660 14.0660 14.1185 14.1185 14.2453 14.2453 14.3143 14.3143 14.5422 14.5422 14.6516 14.6516 14.7074 14.7074 14.8066 14.8066 15.1777 15.1777 15.3057 15.3057 15.3828 15.3828 15.4944 15.4944 15.5228 15.5228 15.7944 15.7944 16.4652 16.4652 16.7907 16.7907 16.8217 16.8217 16.9201 16.9201 17.4728 17.4728 17.5506 17.5506 17.6192 17.6192 17.7745 17.7745 17.8403 17.8403 18.0403 18.0403 18.7057 18.7057 18.8889 18.8889 19.0180 19.0180 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 6311 PWs) bands (ev): -38.7384 -38.7384 -38.7160 -38.7160 -38.7127 -38.7127 -38.6906 -38.6906 -16.3821 -16.3821 -16.3278 -16.3278 -16.3216 -16.3216 -16.2529 -16.2529 -14.3726 -14.3726 -14.3162 -14.3162 -14.3077 -14.3077 -14.2679 -14.2679 -14.1942 -14.1942 -14.1567 -14.1567 -14.1015 -14.1015 -14.0778 -14.0778 2.6815 2.6815 3.8939 3.8939 4.1574 4.1574 4.2900 4.2900 9.0967 9.0967 9.6661 9.6661 10.3063 10.3063 10.5872 10.5872 11.0931 11.0931 11.2669 11.2669 11.3089 11.3089 11.3355 11.3355 11.6747 11.6747 11.8707 11.8707 12.1542 12.1542 12.3209 12.3209 13.2509 13.2509 13.3450 13.3450 13.4168 13.4168 13.5037 13.5037 13.5516 13.5516 13.6932 13.6932 13.8598 13.8598 14.0000 14.0000 14.0485 14.0485 14.1237 14.1237 14.3517 14.3517 14.3978 14.3978 14.5498 14.5498 14.6476 14.6476 14.7252 14.7252 14.9491 14.9491 14.9614 14.9614 15.0126 15.0126 15.0721 15.0721 15.4946 15.4946 16.1377 16.1377 16.1530 16.1530 16.2687 16.2687 16.4962 16.4962 16.5930 16.5930 16.9295 16.9295 17.2798 17.2798 17.3221 17.3221 17.5313 17.5313 17.6826 17.6826 18.1627 18.1627 18.4501 18.4501 18.5426 18.5426 18.6901 18.6901 19.1222 19.1222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1725 ( 6315 PWs) bands (ev): -38.7350 -38.7350 -38.7263 -38.7263 -38.7026 -38.7026 -38.6938 -38.6938 -16.3750 -16.3750 -16.3547 -16.3547 -16.2911 -16.2911 -16.2637 -16.2637 -14.3660 -14.3660 -14.3273 -14.3273 -14.3066 -14.3066 -14.2640 -14.2640 -14.1873 -14.1873 -14.1644 -14.1644 -14.0957 -14.0957 -14.0835 -14.0835 2.9130 2.9130 3.4699 3.4699 4.2756 4.2756 4.2981 4.2981 9.4276 9.4276 10.1476 10.1476 10.2305 10.2305 10.4091 10.4091 10.6647 10.6647 11.0758 11.0758 11.2732 11.2732 11.3373 11.3373 11.6054 11.6054 11.7613 11.7613 12.2866 12.2866 12.3785 12.3785 13.2168 13.2168 13.3096 13.3096 13.3548 13.3548 13.4843 13.4843 13.5351 13.5351 13.6192 13.6192 13.9158 13.9158 13.9503 13.9503 14.0811 14.0811 14.0930 14.0930 14.3618 14.3618 14.4135 14.4135 14.5728 14.5728 14.7514 14.7514 14.7836 14.7836 14.7981 14.7981 14.9124 14.9124 15.0267 15.0267 15.3062 15.3062 15.4019 15.4019 15.8962 15.8962 15.9574 15.9574 16.6709 16.6709 16.6899 16.6899 16.7775 16.7775 16.9930 16.9930 17.0503 17.0503 17.3470 17.3470 17.4911 17.4911 17.5430 17.5430 18.3617 18.3617 18.4521 18.4521 18.7595 18.7595 18.8206 18.8206 19.1315 19.1315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8391 0.8391 0.5631 0.5631 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1987-0.0000 ( 6329 PWs) bands (ev): -38.7329 -38.7329 -38.7219 -38.7219 -38.7071 -38.7071 -38.6961 -38.6961 -16.3677 -16.3677 -16.3406 -16.3406 -16.3035 -16.3035 -16.2692 -16.2692 -14.3561 -14.3561 -14.3238 -14.3238 -14.2835 -14.2835 -14.2434 -14.2434 -14.2017 -14.2017 -14.1753 -14.1753 -14.1145 -14.1145 -14.1031 -14.1031 3.0065 3.0065 3.7520 3.7520 3.9884 3.9884 4.1630 4.1630 9.2819 9.2819 9.3454 9.3454 9.9906 9.9906 10.8853 10.8853 11.2350 11.2350 11.3425 11.3425 11.4794 11.4794 11.5644 11.5644 11.7710 11.7710 11.9034 11.9034 11.9856 11.9856 12.1137 12.1137 13.3689 13.3689 13.4028 13.4028 13.4322 13.4322 13.5073 13.5073 13.6349 13.6349 13.6672 13.6672 13.7228 13.7228 13.9977 13.9977 14.0806 14.0806 14.1534 14.1534 14.2941 14.2941 14.4278 14.4278 14.5446 14.5446 14.7092 14.7092 14.7539 14.7539 14.7686 14.7686 14.9645 14.9645 15.0315 15.0315 15.2736 15.2736 15.4789 15.4789 15.9142 15.9142 15.9722 15.9722 16.2208 16.2208 16.3090 16.3090 16.7582 16.7582 17.2321 17.2321 17.3138 17.3138 17.5099 17.5099 17.6467 17.6467 18.0719 18.0719 18.1672 18.1672 18.3990 18.3990 18.4221 18.4221 18.6632 18.6632 19.3596 19.3596 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1987 0.1725 ( 6338 PWs) bands (ev): -38.7309 -38.7309 -38.7257 -38.7257 -38.7035 -38.7035 -38.6983 -38.6983 -16.3626 -16.3626 -16.3500 -16.3500 -16.2924 -16.2924 -16.2761 -16.2761 -14.3513 -14.3513 -14.3311 -14.3311 -14.2767 -14.2767 -14.2454 -14.2454 -14.1995 -14.1995 -14.1803 -14.1803 -14.1118 -14.1118 -14.1056 -14.1056 3.2008 3.2008 3.6285 3.6285 3.9271 3.9271 4.0966 4.0966 9.4745 9.4745 9.6233 9.6233 9.9771 9.9771 10.4603 10.4603 11.0687 11.0687 11.1793 11.1793 11.4588 11.4588 11.4985 11.4985 11.8839 11.8839 12.0246 12.0246 12.1162 12.1162 12.2042 12.2042 13.2285 13.2285 13.3542 13.3542 13.4012 13.4012 13.4934 13.4934 13.5912 13.5912 13.6469 13.6469 13.7145 13.7145 13.8925 13.8925 13.9992 13.9992 14.1224 14.1224 14.3873 14.3873 14.4959 14.4959 14.6246 14.6246 14.7008 14.7008 14.7795 14.7795 14.8440 14.8440 15.0430 15.0430 15.2478 15.2478 15.3449 15.3449 15.5399 15.5399 15.8440 15.8440 16.0749 16.0749 16.1537 16.1537 16.3728 16.3728 16.7680 16.7680 16.9427 16.9427 17.1216 17.1216 17.2277 17.2277 17.7621 17.7621 17.9622 17.9622 18.4450 18.4450 18.4940 18.4940 18.6999 18.6999 18.8493 18.8493 19.1676 19.1676 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 6314 PWs) bands (ev): -38.7305 -38.7305 -38.7157 -38.7157 -38.7086 -38.7086 -38.6938 -38.6938 -16.3786 -16.3786 -16.3436 -16.3436 -16.3263 -16.3263 -16.2834 -16.2834 -14.3835 -14.3835 -14.3462 -14.3462 -14.3088 -14.3088 -14.2759 -14.2759 -14.2150 -14.2150 -14.1879 -14.1879 -14.0947 -14.0947 -14.0807 -14.0807 3.3746 3.3746 4.1726 4.1726 4.1969 4.1969 4.2244 4.2244 9.1931 9.1931 9.9407 9.9407 10.1888 10.1888 10.3024 10.3024 10.3585 10.3585 10.9990 10.9990 11.5616 11.5616 11.5848 11.5848 11.6321 11.6321 11.8149 11.8149 11.9127 11.9127 11.9349 11.9349 13.2312 13.2312 13.2931 13.2931 13.4281 13.4281 13.4928 13.4928 13.6431 13.6431 13.7102 13.7102 13.8176 13.8176 13.9220 13.9220 13.9654 13.9654 14.0355 14.0355 14.1280 14.1280 14.2894 14.2894 14.4658 14.4658 14.5380 14.5380 14.6104 14.6104 14.7354 14.7354 14.8078 14.8078 15.0036 15.0036 15.2621 15.2621 15.3810 15.3810 16.1049 16.1049 16.1430 16.1430 16.5760 16.5760 16.5921 16.5921 16.6280 16.6280 16.9029 16.9029 17.0040 17.0040 17.1072 17.1072 17.7952 17.7952 17.8384 17.8384 18.2031 18.2031 18.4197 18.4197 18.7724 18.7724 19.1367 19.1367 19.3158 19.3158 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1725 ( 6309 PWs) bands (ev): -38.7280 -38.7280 -38.7217 -38.7217 -38.7026 -38.7026 -38.6962 -38.6962 -16.3733 -16.3733 -16.3586 -16.3586 -16.3094 -16.3094 -16.2907 -16.2907 -14.3775 -14.3775 -14.3437 -14.3437 -14.3204 -14.3204 -14.2815 -14.2815 -14.2044 -14.2044 -14.1883 -14.1883 -14.0919 -14.0919 -14.0845 -14.0845 3.5387 3.5387 3.9056 3.9056 4.2392 4.2392 4.2577 4.2577 9.2269 9.2269 9.6195 9.6195 10.2076 10.2076 10.6523 10.6523 10.7440 10.7440 10.9336 10.9336 11.2458 11.2458 11.4352 11.4352 11.7433 11.7433 11.8071 11.8071 11.8773 11.8773 11.9254 11.9254 13.2889 13.2889 13.3335 13.3335 13.3485 13.3485 13.4665 13.4665 13.5237 13.5237 13.5438 13.5438 13.8114 13.8114 13.9317 13.9317 14.0154 14.0154 14.0758 14.0758 14.4106 14.4106 14.4434 14.4434 14.5250 14.5250 14.5676 14.5676 14.6517 14.6517 14.7043 14.7043 14.8162 14.8162 14.8414 14.8414 15.1460 15.1460 15.2064 15.2064 15.8510 15.8510 16.0270 16.0270 16.5463 16.5463 16.6136 16.6136 16.8693 16.8693 17.1861 17.1861 17.2232 17.2232 17.3500 17.3500 17.6923 17.6923 17.7291 17.7291 18.1715 18.1715 18.2465 18.2465 18.9328 18.9328 19.0228 19.0228 19.4077 19.4077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1987-0.0000 ( 6340 PWs) bands (ev): -38.7253 -38.7253 -38.7144 -38.7144 -38.7102 -38.7102 -38.6994 -38.6994 -16.3647 -16.3647 -16.3388 -16.3388 -16.3274 -16.3274 -16.2976 -16.2976 -14.3651 -14.3651 -14.3326 -14.3326 -14.3150 -14.3150 -14.2806 -14.2806 -14.1942 -14.1942 -14.1791 -14.1791 -14.1213 -14.1213 -14.1113 -14.1113 3.5693 3.5693 3.9695 3.9695 4.1959 4.1959 4.2173 4.2173 9.5106 9.5106 9.6995 9.6995 9.8663 9.8663 10.1599 10.1599 10.5576 10.5576 11.2775 11.2775 11.5854 11.5854 11.6452 11.6452 11.7356 11.7356 11.7840 11.7840 11.8028 11.8028 11.8696 11.8696 13.3256 13.3256 13.3412 13.3412 13.4473 13.4473 13.4919 13.4919 13.5747 13.5747 13.6583 13.6583 13.7047 13.7047 13.8606 13.8606 13.9600 13.9600 13.9854 13.9854 14.0892 14.0892 14.1263 14.1263 14.5104 14.5104 14.5711 14.5711 14.6764 14.6764 14.8034 14.8034 14.8441 14.8441 15.0481 15.0481 15.1435 15.1435 15.3114 15.3114 16.0253 16.0253 16.0666 16.0666 16.2363 16.2363 16.4400 16.4400 16.9938 16.9938 17.1121 17.1121 17.3892 17.3892 17.4551 17.4551 17.7773 17.7773 18.2228 18.2228 18.2484 18.2484 18.3895 18.3895 18.5786 18.5786 19.0077 19.0077 19.3986 19.3986 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 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 = 0.3333 0.1987 0.1725 ( 6329 PWs) bands (ev): -38.7234 -38.7234 -38.7188 -38.7188 -38.7056 -38.7056 -38.7012 -38.7012 -16.3607 -16.3607 -16.3498 -16.3498 -16.3155 -16.3155 -16.3026 -16.3026 -14.3627 -14.3627 -14.3430 -14.3430 -14.3052 -14.3052 -14.2810 -14.2810 -14.1936 -14.1936 -14.1835 -14.1835 -14.1175 -14.1175 -14.1124 -14.1124 3.6979 3.6979 3.9418 3.9418 4.1140 4.1140 4.1884 4.1884 9.4468 9.4468 9.6247 9.6247 9.8443 9.8443 10.1656 10.1656 10.7747 10.7747 11.0901 11.0901 11.4495 11.4495 11.4769 11.4769 11.8055 11.8055 11.9072 11.9072 11.9687 11.9687 12.0009 12.0009 13.2566 13.2566 13.3115 13.3115 13.3740 13.3740 13.4154 13.4154 13.6056 13.6056 13.6950 13.6950 13.7556 13.7556 13.8370 13.8370 13.9563 13.9563 14.0074 14.0074 14.1938 14.1938 14.3064 14.3064 14.5484 14.5484 14.6528 14.6528 14.6740 14.6740 14.7343 14.7343 14.9466 14.9466 15.1311 15.1311 15.2218 15.2218 15.2807 15.2807 15.8769 15.8769 16.0851 16.0851 16.1610 16.1610 16.3714 16.3714 16.7750 16.7750 17.1362 17.1362 17.3462 17.3462 17.5584 17.5584 17.8238 17.8238 18.1502 18.1502 18.2365 18.2365 18.3681 18.3681 18.7432 18.7432 19.3157 19.3157 19.4068 19.4068 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 6312 PWs) bands (ev): -38.7216 -38.7216 -38.7216 -38.7216 -38.7004 -38.7004 -38.7004 -38.7004 -16.3659 -16.3659 -16.3659 -16.3659 -16.3124 -16.3124 -16.3124 -16.3124 -14.3749 -14.3749 -14.3749 -14.3749 -14.3012 -14.3012 -14.3012 -14.3012 -14.2060 -14.2060 -14.2060 -14.2060 -14.0879 -14.0879 -14.0879 -14.0879 4.0725 4.0725 4.0725 4.0725 4.1855 4.1855 4.1855 4.1855 9.4659 9.4659 9.4659 9.4659 9.6313 9.6313 9.6313 9.6313 10.9680 10.9680 10.9680 10.9680 11.7720 11.7720 11.7720 11.7720 11.8796 11.8796 11.8796 11.8796 11.9287 11.9287 11.9287 11.9287 13.1970 13.1970 13.1970 13.1970 13.5078 13.5078 13.5078 13.5078 13.6766 13.6766 13.6766 13.6766 13.7554 13.7554 13.7554 13.7554 14.0182 14.0182 14.0182 14.0182 14.0674 14.0674 14.0674 14.0674 14.5582 14.5582 14.5582 14.5582 14.5772 14.5772 14.5772 14.5772 14.7343 14.7343 14.7343 14.7343 15.2725 15.2725 15.2725 15.2725 16.3289 16.3289 16.3289 16.3289 16.5024 16.5024 16.5024 16.5024 16.7132 16.7132 16.7132 16.7132 17.1517 17.1517 17.1517 17.1517 17.6310 17.6310 17.6310 17.6310 18.2803 18.2803 18.2803 18.2803 19.0389 19.0389 19.0389 19.0389 19.5351 19.5351 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1890 0.1890 0.1890 0.1890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1725 ( 6336 PWs) bands (ev): -38.7219 -38.7219 -38.7219 -38.7219 -38.7004 -38.7004 -38.7004 -38.7004 -16.3658 -16.3658 -16.3658 -16.3658 -16.3126 -16.3126 -16.3126 -16.3126 -14.3697 -14.3697 -14.3697 -14.3697 -14.3123 -14.3123 -14.3118 -14.3118 -14.1998 -14.1998 -14.1987 -14.1987 -14.0890 -14.0890 -14.0884 -14.0884 4.1034 4.1034 4.1049 4.1049 4.1658 4.1658 4.1681 4.1681 8.9034 8.9034 8.9043 8.9043 10.3195 10.3195 10.3587 10.3587 11.0408 11.0408 11.1042 11.1042 11.6466 11.6466 11.6887 11.6887 11.7123 11.7123 11.7332 11.7332 11.9123 11.9123 11.9645 11.9645 13.3129 13.3129 13.3398 13.3398 13.3604 13.3604 13.3779 13.3779 13.6269 13.6269 13.6551 13.6551 13.7542 13.7542 13.7841 13.7841 14.0833 14.0833 14.1258 14.1258 14.2261 14.2261 14.2903 14.2903 14.4649 14.4649 14.4765 14.4765 14.5549 14.5549 14.5684 14.5684 14.7080 14.7080 14.7542 14.7542 15.0031 15.0031 15.0451 15.0451 16.0320 16.0320 16.0389 16.0389 16.4513 16.4513 16.4651 16.4651 17.0597 17.0597 17.0869 17.0869 17.4437 17.4437 17.4686 17.4686 17.6528 17.6528 17.6610 17.6610 18.2072 18.2072 18.2181 18.2181 18.9956 18.9956 19.0480 19.0480 19.5520 19.5520 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 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 =-0.5000 0.1987 0.0000 ( 6340 PWs) bands (ev): -38.7165 -38.7165 -38.7165 -38.7165 -38.7059 -38.7059 -38.7059 -38.7059 -16.3516 -16.3516 -16.3516 -16.3516 -16.3249 -16.3249 -16.3249 -16.3249 -14.3544 -14.3544 -14.3544 -14.3544 -14.3166 -14.3166 -14.3166 -14.3166 -14.1811 -14.1811 -14.1811 -14.1811 -14.1212 -14.1212 -14.1212 -14.1212 4.1012 4.1012 4.1012 4.1012 4.1575 4.1575 4.1575 4.1575 9.5732 9.5732 9.5732 9.5732 9.6995 9.6995 9.6995 9.6995 11.1869 11.1869 11.1869 11.1869 11.4443 11.4443 11.4443 11.4443 11.7252 11.7252 11.7252 11.7252 11.8361 11.8361 11.8361 11.8361 13.3378 13.3378 13.3378 13.3378 13.4553 13.4553 13.4553 13.4553 13.6383 13.6383 13.6383 13.6383 13.8045 13.8045 13.8045 13.8045 13.8682 13.8682 13.8682 13.8682 13.9575 13.9575 13.9575 13.9575 14.5135 14.5135 14.5135 14.5135 14.5360 14.5360 14.5360 14.5360 14.9041 14.9041 14.9041 14.9041 15.1178 15.1178 15.1178 15.1178 16.2850 16.2850 16.2850 16.2850 16.3647 16.3647 16.3647 16.3647 17.3441 17.3441 17.3441 17.3441 17.4266 17.4266 17.4266 17.4266 18.0103 18.0103 18.0103 18.0103 18.1271 18.1271 18.1271 18.1271 19.1077 19.1077 19.1077 19.1077 19.4100 19.4100 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 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 =-0.5000 0.1987 0.1725 ( 6336 PWs) bands (ev): -38.7165 -38.7165 -38.7165 -38.7165 -38.7058 -38.7058 -38.7058 -38.7058 -16.3517 -16.3517 -16.3517 -16.3517 -16.3250 -16.3250 -16.3249 -16.3249 -14.3570 -14.3570 -14.3565 -14.3565 -14.3144 -14.3144 -14.3136 -14.3136 -14.1830 -14.1830 -14.1826 -14.1826 -14.1195 -14.1195 -14.1194 -14.1194 4.1196 4.1196 4.1212 4.1212 4.1509 4.1509 4.1532 4.1532 9.1953 9.1953 9.1953 9.1953 9.9027 9.9027 9.9183 9.9183 11.2225 11.2225 11.2753 11.2753 11.5668 11.5668 11.5768 11.5768 11.7093 11.7093 11.7176 11.7176 11.8909 11.8909 11.9168 11.9168 13.3379 13.3379 13.3457 13.3457 13.4237 13.4237 13.4393 13.4393 13.6417 13.6417 13.6796 13.6796 13.7682 13.7682 13.7918 13.7918 13.9914 13.9914 13.9966 13.9966 14.0400 14.0400 14.0714 14.0714 14.4865 14.4865 14.4866 14.4866 14.5228 14.5228 14.5248 14.5248 14.9387 14.9387 14.9494 14.9494 15.0790 15.0790 15.0975 15.0975 16.0205 16.0205 16.0250 16.0250 16.3297 16.3297 16.3355 16.3355 17.3399 17.3399 17.3536 17.3536 17.5455 17.5455 17.5470 17.5470 18.0180 18.0180 18.0220 18.0220 18.1394 18.1394 18.1452 18.1452 19.0450 19.0450 19.0583 19.0583 19.4293 19.4293 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 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 the Fermi energy is 16.6934 ev ! total energy = -956.72820233 Ry Harris-Foulkes estimate = -956.72820233 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -123.71609401 Ry hartree contribution = 165.91259994 Ry xc contribution = -288.76841928 Ry ewald contribution = -710.15603042 Ry smearing contrib. (-TS) = -0.00025857 Ry convergence has been achieved in 14 iterations Writing output data file NbNiAs.save init_run : 3.00s CPU 3.13s WALL ( 1 calls) electrons : 106.82s CPU 108.03s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.72s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 93.54s CPU 94.59s WALL ( 14 calls) sum_band : 11.36s CPU 11.48s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.05s CPU 0.05s WALL ( 15 calls) newd : 1.85s CPU 1.90s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 464 calls) cegterg : 89.92s CPU 90.87s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.31s WALL ( 224 calls) addusdens : 0.96s CPU 0.98s WALL ( 14 calls) Called by *egterg: h_psi : 43.46s CPU 44.00s WALL ( 882 calls) s_psi : 7.97s CPU 7.92s WALL ( 882 calls) g_psi : 0.12s CPU 0.12s WALL ( 642 calls) cdiaghg : 28.48s CPU 28.86s WALL ( 866 calls) cegterg:over : 4.62s CPU 4.62s WALL ( 642 calls) cegterg:upda : 3.32s CPU 3.38s WALL ( 642 calls) cegterg:last : 1.36s CPU 1.37s WALL ( 227 calls) cdiaghg:chol : 1.79s CPU 1.86s WALL ( 866 calls) cdiaghg:inve : 1.45s CPU 1.42s WALL ( 866 calls) cdiaghg:para : 2.55s CPU 2.53s WALL ( 1732 calls) Called by h_psi: h_psi:vloc : 30.35s CPU 30.78s WALL ( 882 calls) h_psi:vnl : 12.89s CPU 13.01s WALL ( 882 calls) add_vuspsi : 6.91s CPU 6.92s WALL ( 882 calls) General routines calbec : 8.15s CPU 8.24s WALL ( 1106 calls) fft : 0.10s CPU 0.12s WALL ( 449 calls) ffts : 0.03s CPU 0.02s WALL ( 116 calls) fftw : 33.31s CPU 33.97s WALL ( 397108 calls) interpolate : 0.06s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 13.58s CPU 14.20s WALL ( 397673 calls) PWSCF : 1m54.18s CPU 1m56.84s WALL This run was terminated on: 13:18: 7 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=