Program PWSCF v.5.1.1 starts on 19Jul2015 at 23:16:50 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 12 3 545 302 49 Max 18 13 4 550 318 56 Sum 829 577 177 26291 14975 2493 bravais-lattice index = 14 lattice parameter (alat) = 6.2352 a.u. unit-cell volume = 355.4827 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 268.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.235181 celldm(2)= 1.000000 celldm(3)= 1.466464 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.466464 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.681913 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 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 H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 12.00 91.22400 Zr( 1.00) H 1.00 1.00790 H( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7332318 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7332318 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7332318 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7332318 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7332318 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7332318 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7332318 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7332318 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1363825), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2727650), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1363825), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2727650), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1363825), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2727650), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1363825), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2727650), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1363825), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2727650), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1363825), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2727650), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1363825), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2727650), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1363825), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2727650), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1363825), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2727650), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1363825), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2727650), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 26291 G-vectors FFT dimensions: ( 36, 36, 48) Smooth grid: 14975 G-vectors FFT dimensions: ( 27, 27, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 92, 34) NL pseudopotentials 0.05 Mb ( 46, 72) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 549) G-vector shells 0.00 Mb ( 276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 92, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.07 Mb ( 72, 2, 34) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 25.99566, renormalised to 26.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 38.1 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.62E-04, avg # of iterations = 1.2 total cpu time spent up to now is 44.2 secs total energy = -201.29089247 Ry Harris-Foulkes estimate = -201.35102961 Ry estimated scf accuracy < 0.17637585 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.7 secs total energy = -201.27251421 Ry Harris-Foulkes estimate = -201.29826854 Ry estimated scf accuracy < 0.04838967 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.8 total cpu time spent up to now is 49.2 secs total energy = -201.28181225 Ry Harris-Foulkes estimate = -201.28263649 Ry estimated scf accuracy < 0.00215717 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.30E-06, avg # of iterations = 3.2 total cpu time spent up to now is 51.8 secs total energy = -201.28198718 Ry Harris-Foulkes estimate = -201.28214562 Ry estimated scf accuracy < 0.00061053 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 3.7 total cpu time spent up to now is 54.3 secs total energy = -201.28204781 Ry Harris-Foulkes estimate = -201.28204909 Ry estimated scf accuracy < 0.00001309 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 4.3 total cpu time spent up to now is 57.1 secs total energy = -201.28204984 Ry Harris-Foulkes estimate = -201.28205286 Ry estimated scf accuracy < 0.00000914 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 2.1 total cpu time spent up to now is 59.5 secs total energy = -201.28205158 Ry Harris-Foulkes estimate = -201.28205168 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 2.3 total cpu time spent up to now is 61.7 secs total energy = -201.28205149 Ry Harris-Foulkes estimate = -201.28205162 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 2.9 total cpu time spent up to now is 64.4 secs total energy = -201.28205154 Ry Harris-Foulkes estimate = -201.28205157 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 66.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1859 PWs) bands (ev): -36.2333 -36.2333 -36.1225 -36.1225 -15.5045 -15.5045 -15.1552 -15.1552 -13.8823 -13.8823 -13.5879 -13.5879 -13.3472 -13.3472 -13.3378 -13.3378 4.1722 4.1722 9.3145 9.3145 9.7820 9.7820 9.7900 9.7900 12.9856 12.9856 13.2291 13.2291 13.2832 13.2832 15.3045 15.3045 15.7677 15.7677 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 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 0.1364 ( 1896 PWs) bands (ev): -36.2229 -36.2229 -36.1336 -36.1336 -15.4705 -15.4705 -15.1878 -15.1878 -13.8381 -13.8381 -13.5703 -13.5703 -13.3914 -13.3914 -13.3688 -13.3688 4.4906 4.4906 8.1670 8.1670 10.0252 10.0252 10.6413 10.6413 12.8447 12.8447 13.4419 13.4419 13.4991 13.4991 14.7951 14.7951 15.8794 15.8794 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 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2728 ( 1884 PWs) bands (ev): -36.1954 -36.1954 -36.1610 -36.1610 -15.3819 -15.3819 -15.2739 -15.2739 -13.7181 -13.7181 -13.5752 -13.5752 -13.4735 -13.4735 -13.4238 -13.4238 5.3850 5.3850 6.6917 6.6917 10.6694 10.6694 11.2702 11.2702 12.5998 12.5998 13.5892 13.5892 14.0613 14.0613 14.1098 14.1098 15.2545 15.2549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 1873 PWs) bands (ev): -36.2214 -36.2214 -36.1216 -36.1216 -15.5014 -15.5014 -15.1922 -15.1922 -13.8744 -13.8744 -13.6140 -13.6140 -13.4149 -13.4149 -13.3541 -13.3541 4.4981 4.4981 8.8324 8.8324 9.9820 9.9820 10.1658 10.1658 13.1352 13.1352 13.1901 13.1901 13.4313 13.4313 15.3645 15.3645 15.4275 15.4275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1364 ( 1873 PWs) bands (ev): -36.2119 -36.2119 -36.1311 -36.1311 -15.4733 -15.4733 -15.2227 -15.2227 -13.8391 -13.8391 -13.5913 -13.5913 -13.4669 -13.4669 -13.3661 -13.3661 4.7786 4.7786 8.0457 8.0457 10.2417 10.2417 10.7199 10.7199 12.8597 12.8597 13.3930 13.3930 13.5617 13.5617 15.0029 15.0029 15.6339 15.6348 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 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2728 ( 1891 PWs) bands (ev): -36.1871 -36.1871 -36.1564 -36.1564 -15.3989 -15.3989 -15.3009 -15.3009 -13.7490 -13.7490 -13.5985 -13.5985 -13.5109 -13.5109 -13.4150 -13.4150 5.5462 5.5462 6.8050 6.8050 10.8017 10.8017 11.3997 11.3997 12.5086 12.5086 13.2620 13.2620 13.9290 13.9290 14.7199 14.7199 14.8499 14.8499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 1874 PWs) bands (ev): -36.1915 -36.1915 -36.1222 -36.1222 -15.4942 -15.4942 -15.2878 -15.2878 -13.8695 -13.8695 -13.6306 -13.6306 -13.5706 -13.5706 -13.3943 -13.3943 5.2959 5.2959 7.9957 7.9957 10.4539 10.4539 10.9992 10.9992 12.6302 12.6302 13.3141 13.3141 13.9176 13.9177 14.7775 14.7775 15.2720 15.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1364 ( 1879 PWs) bands (ev): -36.1850 -36.1850 -36.1287 -36.1287 -15.4817 -15.4817 -15.3118 -15.3118 -13.8582 -13.8582 -13.6205 -13.6205 -13.5857 -13.5857 -13.3901 -13.3901 5.3942 5.3942 7.7810 7.7810 10.5503 10.5503 11.2942 11.2942 12.6006 12.6006 13.3450 13.3450 13.6749 13.6749 14.7454 14.7454 15.3425 15.3426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2728 ( 1880 PWs) bands (ev): -36.1676 -36.1676 -36.1461 -36.1461 -15.4463 -15.4463 -15.3656 -15.3656 -13.8276 -13.8276 -13.6834 -13.6834 -13.5192 -13.5192 -13.4069 -13.4069 5.5881 5.5881 7.4226 7.4226 10.6887 10.6887 11.9648 11.9648 12.6257 12.6257 13.1310 13.1310 13.5337 13.5337 14.1483 14.1483 15.7073 15.7073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 1864 PWs) bands (ev): -36.1576 -36.1576 -36.1324 -36.1324 -15.4752 -15.4752 -15.3906 -15.3906 -13.8606 -13.8606 -13.7144 -13.7144 -13.5846 -13.5846 -13.4502 -13.4502 6.0468 6.0468 7.4594 7.4594 10.7238 10.7238 11.8273 11.8273 12.2013 12.2013 12.7937 12.7937 14.3440 14.3440 14.5967 14.5967 14.6397 14.6397 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 0.6354 0.6354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1364 ( 1868 PWs) bands (ev): -36.1553 -36.1553 -36.1346 -36.1346 -15.4834 -15.4834 -15.4013 -15.4013 -13.8721 -13.8721 -13.7327 -13.7327 -13.5512 -13.5512 -13.4295 -13.4295 5.7549 5.7549 7.8388 7.8388 10.4697 10.4697 12.0397 12.0397 12.5365 12.5365 12.9914 12.9914 13.6350 13.6350 14.1445 14.1445 15.5817 15.5817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2728 ( 1864 PWs) bands (ev): -36.1494 -36.1494 -36.1402 -36.1402 -15.4961 -15.4961 -15.4187 -15.4187 -13.8858 -13.8858 -13.7579 -13.7579 -13.4995 -13.4995 -13.4036 -13.4036 5.4326 5.4326 8.3003 8.3003 10.1914 10.1914 12.5507 12.5507 13.0148 13.0148 13.1680 13.1680 13.2167 13.2167 13.7089 13.7089 16.5566 16.5566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 1863 PWs) bands (ev): -36.2101 -36.2101 -36.1198 -36.1198 -15.5004 -15.5004 -15.2264 -15.2264 -13.8631 -13.8631 -13.6454 -13.6454 -13.4580 -13.4580 -13.3899 -13.3899 4.8247 4.8247 8.4216 8.4216 10.2862 10.2862 10.4070 10.4070 12.8944 12.8944 13.4449 13.4449 13.6528 13.6528 14.7455 14.7455 15.6863 15.6882 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1364 ( 1874 PWs) bands (ev): -36.2015 -36.2015 -36.1286 -36.1286 -15.4766 -15.4766 -15.2545 -15.2545 -13.8377 -13.8377 -13.6172 -13.6172 -13.5109 -13.5109 -13.3926 -13.3926 5.0793 5.0793 7.8643 7.8643 10.4838 10.4838 10.8407 10.8407 12.7117 12.7117 13.5157 13.5158 13.6235 13.6235 14.7446 14.7446 15.3748 15.3751 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2728 ( 1884 PWs) bands (ev): -36.1791 -36.1791 -36.1512 -36.1512 -15.4131 -15.4131 -15.3250 -15.3250 -13.7726 -13.7726 -13.6199 -13.6199 -13.5391 -13.5391 -13.4298 -13.4298 5.7897 5.7897 6.8058 6.8058 11.0147 11.0147 11.4635 11.4635 12.3907 12.3907 13.0924 13.0924 14.1853 14.1853 14.4898 14.4898 14.8493 14.8493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 1881 PWs) bands (ev): -36.1817 -36.1817 -36.1192 -36.1192 -15.4986 -15.4986 -15.3148 -15.3148 -13.8588 -13.8588 -13.6676 -13.6676 -13.5956 -13.5956 -13.4354 -13.4354 5.6265 5.6265 7.6707 7.6707 10.7587 10.7587 11.0412 11.0412 12.3339 12.3339 13.4777 13.4777 14.1840 14.1840 14.3237 14.3237 14.9388 14.9388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1364 ( 1868 PWs) bands (ev): -36.1756 -36.1756 -36.1251 -36.1251 -15.4867 -15.4867 -15.3358 -15.3358 -13.8567 -13.8567 -13.6388 -13.6388 -13.6225 -13.6225 -13.4316 -13.4316 5.7274 5.7274 7.5227 7.5227 10.8444 10.8444 11.3031 11.3031 12.3076 12.3076 13.4132 13.4132 13.7383 13.7383 14.6505 14.6505 14.9830 14.9831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2728 ( 1874 PWs) bands (ev): -36.1601 -36.1601 -36.1406 -36.1406 -15.4540 -15.4540 -15.3834 -15.3834 -13.8402 -13.8402 -13.6935 -13.6935 -13.5587 -13.5587 -13.4446 -13.4446 5.9287 5.9287 7.2502 7.2502 10.9858 10.9858 11.9008 11.9008 12.3753 12.3753 12.9725 12.9725 13.7542 13.7542 14.1407 14.1407 15.1999 15.1999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 1868 PWs) bands (ev): -36.1500 -36.1500 -36.1272 -36.1272 -15.4875 -15.4875 -15.4079 -15.4079 -13.8661 -13.8661 -13.7208 -13.7208 -13.6226 -13.6226 -13.4877 -13.4877 6.3923 6.3923 7.1736 7.1736 10.7867 10.7867 11.6392 11.6392 11.9153 11.9153 12.7617 12.7617 14.4358 14.4358 14.9270 14.9270 15.0249 15.0249 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 0.9482 0.9482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1364 ( 1872 PWs) bands (ev): -36.1478 -36.1478 -36.1293 -36.1293 -15.4920 -15.4920 -15.4168 -15.4168 -13.8791 -13.8791 -13.7384 -13.7384 -13.5931 -13.5931 -13.4708 -13.4708 6.0603 6.0603 7.5915 7.5915 10.6718 10.6718 11.7813 11.7813 12.1404 12.1404 12.9774 12.9774 13.8092 13.8092 14.3789 14.3789 15.8403 15.8403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2728 ( 1870 PWs) bands (ev): -36.1425 -36.1425 -36.1345 -36.1345 -15.4989 -15.4989 -15.4315 -15.4315 -13.8946 -13.8946 -13.7627 -13.7627 -13.5496 -13.5496 -13.4489 -13.4489 5.7506 5.7506 8.0454 8.0454 10.5103 10.5103 12.2448 12.2448 12.4710 12.4710 13.1979 13.1979 13.4086 13.4086 13.7315 13.7315 16.4630 16.4630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 1870 PWs) bands (ev): -36.1575 -36.1575 -36.1141 -36.1141 -15.5116 -15.5116 -15.3835 -15.3835 -13.8668 -13.8668 -13.7064 -13.7064 -13.6718 -13.6718 -13.4996 -13.4996 6.4415 6.4415 7.0413 7.0413 10.9222 10.9222 11.0967 11.0967 11.7651 11.7651 13.4670 13.4670 14.4347 14.4347 14.8390 14.8390 15.1580 15.1580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1364 ( 1868 PWs) bands (ev): -36.1533 -36.1533 -36.1183 -36.1183 -15.5025 -15.5025 -15.3975 -15.3975 -13.8754 -13.8754 -13.7048 -13.7048 -13.6612 -13.6612 -13.5012 -13.5012 6.5222 6.5222 7.0007 7.0007 11.1509 11.1509 11.2375 11.2375 11.7753 11.7753 13.0909 13.0909 14.5546 14.5546 14.8027 14.8027 15.0935 15.0935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2728 ( 1865 PWs) bands (ev): -36.1424 -36.1424 -36.1290 -36.1290 -15.4789 -15.4789 -15.4288 -15.4288 -13.8780 -13.8780 -13.7367 -13.7367 -13.6155 -13.6155 -13.5091 -13.5091 6.7019 6.7019 6.8857 6.8857 11.5633 11.5633 11.6916 11.6916 11.8458 11.8458 12.4598 12.4598 14.4546 14.4546 14.4989 14.4989 15.0703 15.0703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 1863 PWs) bands (ev): -36.1319 -36.1319 -36.1162 -36.1162 -15.5231 -15.5231 -15.4496 -15.4496 -13.9033 -13.9033 -13.7677 -13.7677 -13.6572 -13.6572 -13.5461 -13.5461 6.6046 6.6046 7.2495 7.2495 10.4297 10.4297 10.9878 10.9878 11.3702 11.3702 13.5854 13.5854 15.2419 15.2419 15.6916 15.6916 15.8966 15.8967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1364 ( 1869 PWs) bands (ev): -36.1304 -36.1304 -36.1178 -36.1178 -15.5192 -15.5192 -15.4556 -15.4556 -13.9076 -13.9076 -13.7761 -13.7761 -13.6478 -13.6478 -13.5447 -13.5447 6.5422 6.5422 7.3784 7.3784 10.6386 10.6386 11.1297 11.1297 11.5094 11.5094 13.3049 13.3049 14.7835 14.7835 15.1652 15.1652 16.3507 16.3507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2728 ( 1874 PWs) bands (ev): -36.1265 -36.1265 -36.1215 -36.1215 -15.5108 -15.5108 -15.4672 -15.4672 -13.9131 -13.9131 -13.7891 -13.7891 -13.6354 -13.6354 -13.5418 -13.5418 6.4813 6.4813 7.5384 7.5384 11.1509 11.1509 11.4678 11.4678 11.6648 11.6648 12.8151 12.8151 14.2891 14.2891 14.5479 14.5479 16.2359 16.2361 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 0.2648 0.2648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 1892 PWs) bands (ev): -36.1154 -36.1154 -36.1099 -36.1099 -15.5616 -15.5616 -15.4849 -15.4849 -13.9517 -13.9517 -13.8249 -13.8249 -13.6501 -13.6501 -13.5697 -13.5697 6.2033 6.2033 8.1502 8.1502 10.0182 10.0182 10.1781 10.1781 10.9948 10.9948 14.8166 14.8166 16.5275 16.5275 16.5879 16.5879 16.9425 16.9430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1364 ( 1884 PWs) bands (ev): -36.1148 -36.1148 -36.1104 -36.1104 -15.5514 -15.5514 -15.4887 -15.4887 -13.9419 -13.9419 -13.8276 -13.8276 -13.6585 -13.6585 -13.5837 -13.5837 6.3772 6.3772 7.9740 7.9740 10.2891 10.2891 10.3834 10.3834 11.2230 11.2230 14.0422 14.0422 15.9363 15.9363 15.9779 15.9779 16.8607 16.8607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2728 ( 1875 PWs) bands (ev): -36.1133 -36.1133 -36.1116 -36.1116 -15.5287 -15.5287 -15.5010 -15.5010 -13.9189 -13.9189 -13.8402 -13.8402 -13.6670 -13.6670 -13.6106 -13.6106 6.8496 6.8496 7.4677 7.4677 10.8877 10.8877 10.9030 10.9030 11.8368 11.8368 12.7981 12.7981 14.7721 14.7721 14.8124 14.8124 16.8395 16.8395 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 0.5572 0.5572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8012 ev ! total energy = -201.28205155 Ry Harris-Foulkes estimate = -201.28205155 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.59342475 Ry hartree contribution = 28.99579348 Ry xc contribution = -37.44687711 Ry ewald contribution = -153.23737979 Ry smearing contrib. (-TS) = -0.00016339 Ry convergence has been achieved in 10 iterations Writing output data file ZrH.save init_run : 6.43s CPU 17.23s WALL ( 1 calls) electrons : 26.40s CPU 28.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 2.03s WALL ( 1 calls) potinit : 0.38s CPU 1.66s WALL ( 1 calls) Called by electrons: c_bands : 21.96s CPU 22.35s WALL ( 11 calls) sum_band : 3.22s CPU 3.65s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.90s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.14s CPU 0.61s WALL ( 11 calls) newd : 1.00s CPU 1.33s WALL ( 11 calls) mix_rho : 0.19s CPU 1.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 690 calls) cegterg : 20.90s CPU 21.08s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.44s WALL ( 330 calls) addusdens : 0.20s CPU 0.20s WALL ( 11 calls) Called by *egterg: h_psi : 11.36s CPU 12.44s WALL ( 1217 calls) s_psi : 1.17s CPU 1.30s WALL ( 1217 calls) g_psi : 0.01s CPU 0.03s WALL ( 857 calls) cdiaghg : 5.17s CPU 5.07s WALL ( 1157 calls) cegterg:over : 1.72s CPU 1.45s WALL ( 857 calls) cegterg:upda : 0.05s CPU 0.21s WALL ( 857 calls) cegterg:last : 0.02s CPU 0.11s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 9.14s CPU 9.60s WALL ( 1217 calls) h_psi:vnl : 2.21s CPU 2.82s WALL ( 1217 calls) add_vuspsi : 0.51s CPU 0.89s WALL ( 1217 calls) General routines calbec : 2.36s CPU 2.42s WALL ( 1547 calls) fft : 0.54s CPU 1.56s WALL ( 335 calls) ffts : 0.04s CPU 0.07s WALL ( 88 calls) fftw : 10.55s CPU 11.00s WALL ( 136132 calls) interpolate : 0.18s CPU 0.22s WALL ( 88 calls) Parallel routines fft_scatter : 7.96s CPU 8.36s WALL ( 136555 calls) PWSCF : 0m39.16s CPU 1m10.14s WALL This run was terminated on: 23:18: 0 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=