Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 8: 3 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 196 56 16 15622 2400 360 Max 197 57 17 15626 2437 364 Sum 6279 1811 515 499977 77243 11589 bravais-lattice index = 14 lattice parameter (alat) = 10.0155 a.u. unit-cell volume = 1832.9158 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 10.015548 celldm(2)= 1.230189 celldm(3)= 1.483019 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 1.230189 0.000000 ) a(3) = ( 0.000000 0.000000 1.483019 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.812883 -0.000000 ) b(3) = ( 0.000000 0.000000 0.674300 ) 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 12.00 91.22400 Zr( 1.00) Cd 12.00 112.41100 Cd( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 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 ) ( 0 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 ) 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: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2247668), wk = 0.0416667 k( 3) = ( 0.0000000 0.2032209 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2032209 0.2247668), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4064417 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4064417 0.2247668), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2247668), wk = 0.0833333 k( 9) = ( 0.2500000 0.2032209 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2032209 0.2247668), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4064417 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4064417 0.2247668), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2247668), wk = 0.0416667 k( 15) = ( -0.5000000 0.2032209 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2032209 0.2247668), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4064417 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4064417 0.2247668), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 499977 G-vectors FFT dimensions: ( 81, 100, 120) Smooth grid: 77243 G-vectors FFT dimensions: ( 45, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 626, 72) NL pseudopotentials 0.81 Mb ( 313, 170) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.12 Mb ( 15624) G-vector shells 0.06 Mb ( 7515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 626, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.37 Mb ( 170, 2, 72) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 59.98579, renormalised to 60.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 76.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 16.5 secs total energy = -497.98290985 Ry Harris-Foulkes estimate = -498.34589859 Ry estimated scf accuracy < 0.89403385 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 5.3 total cpu time spent up to now is 26.5 secs total energy = -497.46642215 Ry Harris-Foulkes estimate = -498.63937917 Ry estimated scf accuracy < 12.04348915 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 3.6 total cpu time spent up to now is 34.7 secs total energy = -498.17859254 Ry Harris-Foulkes estimate = -498.23129220 Ry estimated scf accuracy < 0.39755592 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 2.4 total cpu time spent up to now is 42.2 secs total energy = -498.17708303 Ry Harris-Foulkes estimate = -498.19305699 Ry estimated scf accuracy < 0.11404676 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 5.7 total cpu time spent up to now is 51.4 secs total energy = -498.18909722 Ry Harris-Foulkes estimate = -498.19117048 Ry estimated scf accuracy < 0.01977656 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 8.4 total cpu time spent up to now is 62.1 secs total energy = -498.19091082 Ry Harris-Foulkes estimate = -498.19136942 Ry estimated scf accuracy < 0.00292609 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 6.9 total cpu time spent up to now is 73.7 secs total energy = -498.19111432 Ry Harris-Foulkes estimate = -498.19181463 Ry estimated scf accuracy < 0.00449221 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 3.9 total cpu time spent up to now is 82.1 secs total energy = -498.19157862 Ry Harris-Foulkes estimate = -498.19156570 Ry estimated scf accuracy < 0.00063676 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 3.3 total cpu time spent up to now is 90.4 secs total energy = -498.19165360 Ry Harris-Foulkes estimate = -498.19163766 Ry estimated scf accuracy < 0.00009997 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 6.7 total cpu time spent up to now is 103.7 secs total energy = -498.19167437 Ry Harris-Foulkes estimate = -498.19168970 Ry estimated scf accuracy < 0.00017168 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 4.2 total cpu time spent up to now is 112.2 secs total energy = -498.19167760 Ry Harris-Foulkes estimate = -498.19168519 Ry estimated scf accuracy < 0.00004504 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.51E-08, avg # of iterations = 3.3 total cpu time spent up to now is 120.1 secs total energy = -498.19167967 Ry Harris-Foulkes estimate = -498.19168181 Ry estimated scf accuracy < 0.00000582 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.70E-09, avg # of iterations = 7.9 total cpu time spent up to now is 131.1 secs total energy = -498.19168155 Ry Harris-Foulkes estimate = -498.19168458 Ry estimated scf accuracy < 0.00001744 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-09, avg # of iterations = 5.1 total cpu time spent up to now is 140.1 secs total energy = -498.19168271 Ry Harris-Foulkes estimate = -498.19168281 Ry estimated scf accuracy < 0.00000053 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 7.1 total cpu time spent up to now is 150.7 secs total energy = -498.19168288 Ry Harris-Foulkes estimate = -498.19168288 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 3.3 total cpu time spent up to now is 158.8 secs total energy = -498.19168289 Ry Harris-Foulkes estimate = -498.19168289 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 6.2 total cpu time spent up to now is 168.9 secs total energy = -498.19168290 Ry Harris-Foulkes estimate = -498.19168291 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 4.6 total cpu time spent up to now is 177.7 secs total energy = -498.19168290 Ry Harris-Foulkes estimate = -498.19168290 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 2.2 total cpu time spent up to now is 185.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9623 PWs) bands (ev): -46.6176 -46.6176 -45.9934 -45.9934 -45.6426 -45.6426 -25.8431 -25.8431 -25.4633 -25.4633 -25.0451 -25.0451 -24.1573 -24.1573 -23.9617 -23.9617 -23.8364 -23.8364 -23.5967 -23.5967 -23.2590 -23.2590 -22.2360 -22.2360 -5.9445 -5.9445 -5.4856 -5.4856 -5.3291 -5.3291 -5.1909 -5.1909 -5.1483 -5.1483 -4.9052 -4.9052 -4.6527 -4.6527 -4.4804 -4.4804 -4.4237 -4.4237 -4.3891 -4.3891 -1.2211 -1.2211 1.0362 1.0362 2.0560 2.0560 2.0765 2.0765 2.1504 2.1504 2.4307 2.4307 3.1298 3.1298 3.2694 3.2694 3.3498 3.3498 3.4062 3.4062 4.1903 4.1903 4.4562 4.4562 4.5232 4.5232 4.5874 4.5874 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 0.9993 0.9993 0.9601 0.9601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2248 ( 9668 PWs) bands (ev): -46.6176 -46.6176 -45.9935 -45.9935 -45.6427 -45.6427 -25.8431 -25.8431 -25.4633 -25.4633 -25.0450 -25.0450 -24.1572 -24.1572 -23.9613 -23.9613 -23.8366 -23.8366 -23.5971 -23.5971 -23.2592 -23.2592 -22.2360 -22.2360 -5.9445 -5.9445 -5.4851 -5.4851 -5.3292 -5.3292 -5.1910 -5.1910 -5.1481 -5.1481 -4.9048 -4.9048 -4.6522 -4.6522 -4.4806 -4.4806 -4.4237 -4.4237 -4.3883 -4.3883 -1.1293 -1.1293 0.8526 0.8526 2.0577 2.0577 2.1409 2.1409 2.1588 2.1588 2.1597 2.1597 3.1012 3.1012 3.2729 3.2729 3.3865 3.3865 3.8006 3.8006 4.1827 4.1827 4.3559 4.3559 4.4203 4.4203 4.5014 4.5014 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 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2032-0.0000 ( 9687 PWs) bands (ev): -46.6176 -46.6176 -45.9935 -45.9935 -45.6427 -45.6427 -25.8431 -25.8431 -25.4633 -25.4633 -25.0451 -25.0451 -24.1573 -24.1573 -23.9617 -23.9617 -23.8364 -23.8364 -23.5967 -23.5967 -23.2590 -23.2590 -22.2360 -22.2360 -5.9404 -5.9404 -5.4707 -5.4707 -5.2872 -5.2872 -5.1825 -5.1825 -5.1548 -5.1548 -4.9042 -4.9042 -4.6537 -4.6537 -4.4810 -4.4810 -4.4450 -4.4450 -4.4313 -4.4313 -1.0772 -1.0772 1.0366 1.0366 1.2374 1.2374 2.0427 2.0427 2.1514 2.1514 2.4794 2.4794 3.1157 3.1157 3.3332 3.3332 3.4166 3.4166 3.7433 3.7433 4.0898 4.0898 4.4884 4.4884 4.5863 4.5863 4.9570 4.9570 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 0.9998 0.9998 0.9184 0.9184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2032 0.2248 ( 9649 PWs) bands (ev): -46.6176 -46.6176 -45.9935 -45.9935 -45.6426 -45.6426 -25.8431 -25.8431 -25.4633 -25.4633 -25.0450 -25.0450 -24.1572 -24.1572 -23.9613 -23.9613 -23.8366 -23.8366 -23.5971 -23.5971 -23.2592 -23.2592 -22.2360 -22.2360 -5.9402 -5.9402 -5.4700 -5.4700 -5.2870 -5.2870 -5.1824 -5.1824 -5.1545 -5.1545 -4.9035 -4.9035 -4.6529 -4.6529 -4.4809 -4.4809 -4.4449 -4.4449 -4.4306 -4.4306 -0.9800 -0.9800 0.8932 0.8932 1.2341 1.2341 2.0452 2.0452 2.1627 2.1627 2.2380 2.2380 3.2822 3.2822 3.3588 3.3588 3.4989 3.4989 3.7737 3.7737 4.0784 4.0784 4.1530 4.1530 4.3675 4.3675 5.0750 5.0750 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 0.9987 0.9987 0.0259 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4064 0.0000 ( 9626 PWs) bands (ev): -46.6176 -46.6176 -45.9934 -45.9934 -45.6426 -45.6426 -25.8431 -25.8431 -25.4633 -25.4633 -25.0451 -25.0451 -24.1573 -24.1573 -23.9617 -23.9617 -23.8364 -23.8364 -23.5967 -23.5967 -23.2590 -23.2590 -22.2360 -22.2360 -5.9362 -5.9362 -5.4557 -5.4557 -5.2288 -5.2288 -5.1759 -5.1759 -5.1704 -5.1704 -4.9036 -4.9036 -4.6469 -4.6469 -4.4833 -4.4833 -4.4813 -4.4813 -4.4665 -4.4665 -0.8657 -0.8657 0.5657 0.5657 1.0959 1.0959 2.0294 2.0294 2.1525 2.1525 2.5396 2.5396 3.1021 3.1021 3.4836 3.4836 3.4848 3.4848 3.8731 3.8731 4.0181 4.0181 4.4794 4.4794 4.5685 4.5685 4.5865 4.5865 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 0.0755 0.0755 0.0696 0.0696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4064 0.2248 ( 9666 PWs) bands (ev): -46.6176 -46.6176 -45.9935 -45.9935 -45.6426 -45.6426 -25.8431 -25.8431 -25.4633 -25.4633 -25.0451 -25.0451 -24.1572 -24.1572 -23.9613 -23.9613 -23.8366 -23.8366 -23.5971 -23.5971 -23.2593 -23.2593 -22.2360 -22.2360 -5.9362 -5.9362 -5.4552 -5.4552 -5.2287 -5.2287 -5.1760 -5.1760 -5.1705 -5.1705 -4.9030 -4.9030 -4.6460 -4.6460 -4.4834 -4.4834 -4.4814 -4.4814 -4.4667 -4.4667 -0.7536 -0.7536 0.5717 0.5717 0.9461 0.9461 2.0328 2.0328 2.1664 2.1664 2.3499 2.3499 3.2592 3.2592 3.3923 3.3923 3.5510 3.5510 3.8909 3.8909 3.9208 3.9208 4.0096 4.0096 4.3703 4.3703 4.7166 4.7166 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 0.9854 0.9854 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 9648 PWs) bands (ev): -46.6171 -46.6171 -45.9449 -45.9449 -45.6948 -45.6948 -25.8473 -25.8473 -25.3222 -25.3222 -25.0454 -25.0454 -24.1624 -24.1624 -23.9690 -23.9690 -23.7201 -23.7201 -23.5562 -23.5562 -23.3014 -23.3014 -22.5678 -22.5678 -5.8112 -5.8112 -5.4693 -5.4693 -5.3025 -5.3025 -5.1854 -5.1854 -5.0773 -5.0773 -4.8843 -4.8843 -4.6521 -4.6521 -4.4784 -4.4784 -4.4226 -4.4226 -4.3851 -4.3851 -0.8882 -0.8882 1.7786 1.7786 2.3126 2.3126 2.3944 2.3944 2.4879 2.4879 2.6460 2.6460 2.8623 2.8623 3.0705 3.0705 3.2443 3.2443 3.4851 3.4851 3.5100 3.5100 4.2628 4.2628 4.4743 4.4743 4.7096 4.7096 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 0.0684 0.0684 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2248 ( 9650 PWs) bands (ev): -46.6171 -46.6171 -45.9449 -45.9449 -45.6948 -45.6948 -25.8472 -25.8472 -25.3222 -25.3222 -25.0454 -25.0454 -24.1623 -24.1623 -23.9687 -23.9687 -23.7201 -23.7201 -23.5565 -23.5565 -23.3018 -23.3018 -22.5678 -22.5678 -5.8111 -5.8111 -5.4688 -5.4688 -5.3025 -5.3025 -5.1854 -5.1854 -5.0771 -5.0771 -4.8839 -4.8839 -4.6517 -4.6517 -4.4784 -4.4784 -4.4226 -4.4226 -4.3843 -4.3843 -0.8071 -0.8071 1.5041 1.5041 2.3318 2.3318 2.4008 2.4008 2.5016 2.5016 2.6856 2.6856 2.7896 2.7896 3.0284 3.0284 3.4524 3.4524 3.6101 3.6101 3.7298 3.7298 4.1185 4.1185 4.1737 4.1737 4.5734 4.5734 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 0.4479 0.4479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2032-0.0000 ( 9659 PWs) bands (ev): -46.6171 -46.6171 -45.9449 -45.9449 -45.6948 -45.6948 -25.8473 -25.8473 -25.3222 -25.3222 -25.0454 -25.0454 -24.1624 -24.1624 -23.9690 -23.9690 -23.7201 -23.7201 -23.5562 -23.5562 -23.3014 -23.3014 -22.5678 -22.5678 -5.8048 -5.8048 -5.4540 -5.4540 -5.2548 -5.2548 -5.1797 -5.1797 -5.0907 -5.0907 -4.8820 -4.8820 -4.6528 -4.6528 -4.4789 -4.4789 -4.4446 -4.4446 -4.4298 -4.4298 -0.7336 -0.7336 1.2948 1.2948 1.8646 1.8646 2.4098 2.4098 2.4828 2.4828 2.6989 2.6989 3.1251 3.1251 3.3728 3.3728 3.4087 3.4087 3.4368 3.4368 3.6665 3.6665 4.2009 4.2009 4.4544 4.4544 4.6485 4.6485 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 0.9965 0.9965 0.9525 0.9525 0.7188 0.7188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2032 0.2248 ( 9658 PWs) bands (ev): -46.6171 -46.6171 -45.9449 -45.9449 -45.6948 -45.6948 -25.8472 -25.8472 -25.3222 -25.3222 -25.0454 -25.0454 -24.1623 -24.1623 -23.9687 -23.9687 -23.7201 -23.7201 -23.5565 -23.5565 -23.3018 -23.3018 -22.5678 -22.5678 -5.8047 -5.8047 -5.4534 -5.4534 -5.2548 -5.2548 -5.1797 -5.1797 -5.0905 -5.0905 -4.8816 -4.8816 -4.6521 -4.6521 -4.4789 -4.4789 -4.4446 -4.4446 -4.4293 -4.4293 -0.6481 -0.6481 1.3191 1.3191 1.5996 1.5996 2.3959 2.3959 2.4848 2.4848 2.7261 2.7261 3.0777 3.0777 3.4357 3.4357 3.5008 3.5008 3.6573 3.6573 3.7986 3.7986 4.0854 4.0854 4.1816 4.1816 4.3831 4.3831 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 0.7338 0.7338 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4064 0.0000 ( 9658 PWs) bands (ev): -46.6171 -46.6171 -45.9449 -45.9449 -45.6948 -45.6948 -25.8473 -25.8473 -25.3222 -25.3222 -25.0455 -25.0455 -24.1624 -24.1624 -23.9690 -23.9690 -23.7201 -23.7201 -23.5562 -23.5562 -23.3014 -23.3014 -22.5678 -22.5678 -5.7988 -5.7988 -5.4390 -5.4390 -5.1755 -5.1755 -5.1715 -5.1715 -5.1338 -5.1338 -4.8799 -4.8799 -4.6452 -4.6452 -4.4844 -4.4844 -4.4793 -4.4793 -4.4680 -4.4680 -0.4889 -0.4889 0.6491 0.6491 1.9118 1.9118 2.4205 2.4205 2.4672 2.4672 2.7471 2.7471 3.2458 3.2458 3.3008 3.3008 3.5547 3.5547 3.7506 3.7506 3.8066 3.8066 3.9256 3.9256 4.4314 4.4314 4.4869 4.4869 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4064 0.2248 ( 9662 PWs) bands (ev): -46.6171 -46.6171 -45.9449 -45.9449 -45.6949 -45.6949 -25.8472 -25.8472 -25.3222 -25.3222 -25.0454 -25.0454 -24.1623 -24.1623 -23.9687 -23.9687 -23.7201 -23.7201 -23.5565 -23.5565 -23.3018 -23.3018 -22.5678 -22.5678 -5.7987 -5.7987 -5.4384 -5.4384 -5.1755 -5.1755 -5.1716 -5.1716 -5.1337 -5.1337 -4.8794 -4.8794 -4.6442 -4.6442 -4.4844 -4.4844 -4.4793 -4.4793 -4.4680 -4.4680 -0.3873 -0.3873 0.6558 0.6558 1.6782 1.6782 2.4188 2.4188 2.4688 2.4688 2.7815 2.7815 3.1636 3.1636 3.4202 3.4202 3.7184 3.7184 3.7656 3.7656 3.8406 3.8406 4.0061 4.0061 4.1082 4.1082 4.3403 4.3403 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 0.8960 0.8960 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 ( 9610 PWs) bands (ev): -46.6165 -46.6165 -45.8443 -45.8443 -45.7989 -45.7989 -25.8514 -25.8514 -25.1416 -25.1416 -25.0806 -25.0806 -24.1677 -24.1677 -23.9760 -23.9760 -23.4913 -23.4913 -23.4062 -23.4062 -23.2499 -23.2499 -23.2187 -23.2187 -5.6962 -5.6962 -5.4532 -5.4532 -5.2844 -5.2844 -5.1825 -5.1825 -4.9718 -4.9718 -4.8608 -4.8608 -4.6513 -4.6513 -4.4763 -4.4763 -4.4211 -4.4211 -4.3789 -4.3789 -0.2771 -0.2771 1.4587 1.4587 2.4367 2.4367 2.4986 2.4986 2.8188 2.8188 3.0668 3.0668 3.3333 3.3333 3.4739 3.4739 3.5975 3.5975 3.6800 3.6800 3.7275 3.7275 3.7784 3.7784 3.9961 3.9961 4.3897 4.3899 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 0.9998 0.9998 0.1426 0.1426 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 0.2248 ( 9692 PWs) bands (ev): -46.6166 -46.6166 -45.8445 -45.8445 -45.7990 -45.7990 -25.8514 -25.8514 -25.1416 -25.1416 -25.0805 -25.0805 -24.1677 -24.1677 -23.9757 -23.9757 -23.4913 -23.4913 -23.4065 -23.4065 -23.2499 -23.2499 -23.2190 -23.2190 -5.6963 -5.6963 -5.4530 -5.4530 -5.2846 -5.2846 -5.1827 -5.1827 -4.9718 -4.9718 -4.8607 -4.8607 -4.6510 -4.6510 -4.4765 -4.4765 -4.4213 -4.4213 -4.3784 -4.3784 -0.2197 -0.2197 1.6082 1.6082 2.1746 2.1746 2.4823 2.4823 2.8435 2.8435 3.1461 3.1461 3.2130 3.2130 3.3978 3.3978 3.5521 3.5521 3.7184 3.7184 3.7493 3.7493 4.0480 4.0480 4.1499 4.1499 4.3228 4.3228 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 0.9782 0.9782 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2032 0.0000 ( 9656 PWs) bands (ev): -46.6165 -46.6165 -45.8444 -45.8444 -45.7990 -45.7990 -25.8514 -25.8514 -25.1416 -25.1416 -25.0806 -25.0806 -24.1677 -24.1677 -23.9760 -23.9760 -23.4913 -23.4913 -23.4062 -23.4062 -23.2499 -23.2499 -23.2187 -23.2187 -5.6870 -5.6870 -5.4380 -5.4380 -5.2382 -5.2382 -5.1781 -5.1781 -4.9867 -4.9867 -4.8571 -4.8571 -4.6517 -4.6517 -4.4771 -4.4771 -4.4442 -4.4442 -4.4271 -4.4271 -0.1005 -0.1005 1.5070 1.5070 1.5831 1.5831 2.5009 2.5009 2.8412 2.8412 3.3619 3.3619 3.4975 3.4975 3.6020 3.6020 3.6431 3.6431 3.7022 3.7022 3.8189 3.8189 3.8602 3.8602 4.1450 4.1450 4.2942 4.2942 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 0.9984 0.9984 0.0285 0.0285 0.0000 0.0000 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 0.2032 0.2248 ( 9668 PWs) bands (ev): -46.6165 -46.6165 -45.8444 -45.8444 -45.7990 -45.7990 -25.8514 -25.8514 -25.1416 -25.1416 -25.0805 -25.0805 -24.1677 -24.1677 -23.9757 -23.9757 -23.4913 -23.4913 -23.4065 -23.4065 -23.2499 -23.2499 -23.2190 -23.2190 -5.6869 -5.6869 -5.4375 -5.4375 -5.2382 -5.2382 -5.1782 -5.1782 -4.9866 -4.9866 -4.8568 -4.8568 -4.6511 -4.6511 -4.4771 -4.4771 -4.4442 -4.4442 -4.4267 -4.4267 -0.0422 -0.0422 1.5354 1.5354 1.7306 1.7306 2.2576 2.2576 2.8974 2.8974 3.2655 3.2655 3.4235 3.4235 3.5288 3.5288 3.5667 3.5667 3.8149 3.8150 3.9383 3.9383 4.0158 4.0158 4.2415 4.2415 4.3091 4.3092 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 0.8715 0.8715 0.0029 0.0029 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4064 0.0000 ( 9684 PWs) bands (ev): -46.6166 -46.6166 -45.8444 -45.8444 -45.7990 -45.7990 -25.8515 -25.8515 -25.1416 -25.1416 -25.0806 -25.0806 -24.1677 -24.1677 -23.9760 -23.9760 -23.4913 -23.4913 -23.4062 -23.4062 -23.2499 -23.2499 -23.2187 -23.2187 -5.6786 -5.6786 -5.4229 -5.4229 -5.1745 -5.1745 -5.1720 -5.1720 -5.0168 -5.0168 -4.8531 -4.8531 -4.6432 -4.6432 -4.4863 -4.4863 -4.4768 -4.4768 -4.4692 -4.4692 0.2864 0.2864 0.7342 0.7342 1.7128 1.7128 2.5535 2.5535 2.8668 2.8668 3.3253 3.3253 3.5320 3.5320 3.6080 3.6080 3.6422 3.6422 3.8958 3.8958 3.9600 3.9600 4.1526 4.1526 4.1959 4.1959 4.2957 4.2957 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 0.9999 0.9999 0.0023 0.0023 0.0000 0.0000 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 =-0.5000-0.4064 0.2248 ( 9660 PWs) bands (ev): -46.6165 -46.6165 -45.8444 -45.8444 -45.7990 -45.7990 -25.8514 -25.8514 -25.1416 -25.1416 -25.0805 -25.0805 -24.1677 -24.1677 -23.9757 -23.9757 -23.4913 -23.4913 -23.4065 -23.4065 -23.2499 -23.2499 -23.2190 -23.2190 -5.6784 -5.6784 -5.4223 -5.4223 -5.1744 -5.1744 -5.1719 -5.1719 -5.0167 -5.0167 -4.8526 -4.8526 -4.6422 -4.6422 -4.4862 -4.4862 -4.4768 -4.4768 -4.4692 -4.4692 0.3662 0.3662 0.7418 0.7418 1.8624 1.8624 2.3424 2.3424 2.9649 2.9649 3.3155 3.3155 3.3610 3.3610 3.4899 3.4899 3.7506 3.7506 3.9160 3.9160 4.0354 4.0354 4.1564 4.1564 4.2492 4.2492 4.2943 4.2943 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 0.9999 0.9999 0.9985 0.9985 0.0490 0.0490 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 3.4495 ev ! total energy = -498.19168290 Ry Harris-Foulkes estimate = -498.19168290 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -349.14477682 Ry hartree contribution = 189.38345057 Ry xc contribution = -98.87703090 Ry ewald contribution = -239.55255592 Ry smearing contrib. (-TS) = -0.00076984 Ry convergence has been achieved in 19 iterations Writing output data file Zr3Cd2.save init_run : 5.73s CPU 6.40s WALL ( 1 calls) electrons : 169.05s CPU 176.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.43s WALL ( 1 calls) potinit : 0.30s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 121.33s CPU 127.51s WALL ( 19 calls) sum_band : 29.01s CPU 29.91s WALL ( 19 calls) v_of_rho : 0.67s CPU 0.73s WALL ( 20 calls) v_h : 0.06s CPU 0.06s WALL ( 20 calls) v_xc : 0.61s CPU 0.65s WALL ( 20 calls) newd : 18.14s CPU 18.20s WALL ( 20 calls) mix_rho : 0.43s CPU 0.50s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.31s WALL ( 702 calls) cegterg : 115.60s CPU 121.74s WALL ( 342 calls) Called by sum_band: sum_band:bec : 0.97s CPU 1.11s WALL ( 342 calls) addusdens : 9.57s CPU 9.61s WALL ( 19 calls) Called by *egterg: h_psi : 75.39s CPU 80.36s WALL ( 2017 calls) s_psi : 6.08s CPU 6.08s WALL ( 2017 calls) g_psi : 0.15s CPU 0.16s WALL ( 1657 calls) cdiaghg : 22.99s CPU 22.51s WALL ( 1999 calls) cegterg:over : 5.22s CPU 4.94s WALL ( 1657 calls) cegterg:upda : 2.45s CPU 3.11s WALL ( 1657 calls) cegterg:last : 1.14s CPU 1.29s WALL ( 342 calls) Called by h_psi: h_psi:vloc : 66.11s CPU 70.90s WALL ( 2017 calls) h_psi:vnl : 9.22s CPU 9.34s WALL ( 2017 calls) add_vuspsi : 4.37s CPU 4.91s WALL ( 2017 calls) General routines calbec : 6.48s CPU 5.94s WALL ( 2359 calls) fft : 1.54s CPU 1.64s WALL ( 604 calls) ffts : 0.11s CPU 0.11s WALL ( 156 calls) fftw : 73.08s CPU 78.42s WALL ( 295172 calls) interpolate : 0.47s CPU 0.50s WALL ( 156 calls) Parallel routines fft_scatter : 44.77s CPU 47.38s WALL ( 295932 calls) PWSCF : 2m59.05s CPU 3m 9.18s WALL This run was terminated on: 16:11:12 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=