Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:50 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 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 170 71 19 13928 3771 535 Max 172 72 20 13931 3794 542 Sum 6133 2579 705 501459 136209 19397 bravais-lattice index = 14 lattice parameter (alat) = 8.4490 a.u. unit-cell volume = 1838.7099 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.448965 celldm(2)= 1.694476 celldm(3)= 1.799150 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 1.694476 0.000000 ) a(3) = ( 0.000000 0.000000 1.799150 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.590153 -0.000000 ) b(3) = ( 0.000000 0.000000 0.555818 ) PseudoPot. # 1 for Cd read from file: /users/gautes/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 PseudoPot. # 2 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 PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion 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 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1852727), wk = 0.0444444 k( 3) = ( 0.0000000 0.1967177 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1967177 0.1852727), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1852727), wk = 0.0888889 k( 7) = ( 0.2000000 0.1967177 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1967177 0.1852727), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1852727), wk = 0.0888889 k( 11) = ( 0.4000000 0.1967177 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1967177 0.1852727), wk = 0.0888889 k( 13) = ( 0.0000000 0.1967177 -0.1852727), wk = 0.0444444 k( 14) = ( -0.2000000 0.1967177 -0.1852727), wk = 0.0888889 k( 15) = ( -0.4000000 0.1967177 -0.1852727), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 501459 G-vectors FFT dimensions: ( 72, 120, 125) Smooth grid: 136209 G-vectors FFT dimensions: ( 45, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.83 Mb ( 968, 124) NL pseudopotentials 1.83 Mb ( 484, 248) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.11 Mb ( 13930) G-vector shells 0.05 Mb ( 6891) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.33 Mb ( 968, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 0.94 Mb ( 248, 2, 124) Arrays for rho mixing 4.22 Mb ( 34560, 8) Initial potential from superposition of free atoms starting charge 103.95846, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 83.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 6.0 total cpu time spent up to now is 33.8 secs total energy = -872.85762983 Ry Harris-Foulkes estimate = -873.00740566 Ry estimated scf accuracy < 0.25946513 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 3.3 total cpu time spent up to now is 47.9 secs total energy = -872.91160615 Ry Harris-Foulkes estimate = -872.94444334 Ry estimated scf accuracy < 0.05643492 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 3.1 total cpu time spent up to now is 61.6 secs total energy = -872.92496045 Ry Harris-Foulkes estimate = -872.92714404 Ry estimated scf accuracy < 0.00431014 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 4.3 total cpu time spent up to now is 76.6 secs total energy = -872.92602480 Ry Harris-Foulkes estimate = -872.92656907 Ry estimated scf accuracy < 0.00119383 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 87.8 secs total energy = -872.92625714 Ry Harris-Foulkes estimate = -872.92625524 Ry estimated scf accuracy < 0.00000684 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 4.1 total cpu time spent up to now is 106.2 secs total energy = -872.92627333 Ry Harris-Foulkes estimate = -872.92627512 Ry estimated scf accuracy < 0.00000471 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 3.2 total cpu time spent up to now is 117.0 secs total energy = -872.92627359 Ry Harris-Foulkes estimate = -872.92627390 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 129.3 secs total energy = -872.92627377 Ry Harris-Foulkes estimate = -872.92627384 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 141.9 secs total energy = -872.92627382 Ry Harris-Foulkes estimate = -872.92627383 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 153.3 secs total energy = -872.92627382 Ry Harris-Foulkes estimate = -872.92627383 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 165.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16981 PWs) bands (ev): -45.5946 -45.5946 -45.5944 -45.5944 -45.5935 -45.5935 -45.5932 -45.5932 -17.6488 -17.6488 -17.6465 -17.6465 -17.6412 -17.6412 -17.6379 -17.6379 -17.4766 -17.4766 -17.4756 -17.4756 -17.4678 -17.4678 -17.4632 -17.4632 -17.4631 -17.4631 -17.4582 -17.4582 -17.4571 -17.4571 -17.4553 -17.4553 -4.3590 -4.3590 -3.9614 -3.9614 -3.8785 -3.8785 -3.8484 -3.8484 -2.3888 -2.3888 -2.3755 -2.3755 -2.3209 -2.3209 -2.2893 -2.2893 -2.2607 -2.2607 -2.1829 -2.1829 -2.1797 -2.1797 -1.9165 -1.9165 -1.7590 -1.7590 -1.7344 -1.7344 -1.6489 -1.6489 -1.6287 -1.6287 -1.5788 -1.5788 -1.5685 -1.5685 -1.5597 -1.5597 -1.5185 -1.5185 -1.4643 -1.4643 -1.2890 -1.2890 -1.2426 -1.2426 -1.1752 -1.1752 1.6853 1.6853 2.2480 2.2480 3.3100 3.3100 3.8352 3.8352 4.2746 4.2746 4.7659 4.7659 5.8351 5.8351 5.8934 5.8934 6.0270 6.0270 6.3715 6.3715 6.5190 6.5190 6.7688 6.7688 6.8341 6.8341 7.1833 7.1833 8.0245 8.0245 8.9052 8.9052 9.8116 9.8116 10.6221 10.6221 10.8281 10.8281 10.8878 10.8878 11.1410 11.1410 11.2698 11.2698 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 0.9168 0.9168 0.0833 0.0833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1853 ( 16980 PWs) bands (ev): -45.5946 -45.5946 -45.5944 -45.5944 -45.5934 -45.5934 -45.5933 -45.5933 -17.6482 -17.6482 -17.6472 -17.6472 -17.6402 -17.6402 -17.6387 -17.6387 -17.4762 -17.4762 -17.4758 -17.4758 -17.4671 -17.4671 -17.4653 -17.4653 -17.4611 -17.4611 -17.4594 -17.4594 -17.4563 -17.4563 -17.4556 -17.4556 -4.2551 -4.2551 -4.0300 -4.0300 -3.9175 -3.9175 -3.8473 -3.8473 -2.3638 -2.3638 -2.3551 -2.3551 -2.3343 -2.3343 -2.2819 -2.2819 -2.2692 -2.2692 -2.2627 -2.2627 -2.1038 -2.1038 -1.9881 -1.9881 -1.7617 -1.7617 -1.7154 -1.7154 -1.6601 -1.6601 -1.6439 -1.6439 -1.5882 -1.5882 -1.5795 -1.5795 -1.5538 -1.5538 -1.5269 -1.5269 -1.4671 -1.4671 -1.4438 -1.4438 -1.1626 -1.1626 -1.0967 -1.0967 1.8970 1.8970 2.7895 2.7895 3.0133 3.0133 3.7115 3.7115 4.4735 4.4735 4.8416 4.8416 4.9974 4.9974 5.5046 5.5046 5.5919 5.5919 6.0967 6.0967 6.3927 6.3927 6.5724 6.5724 8.0480 8.0480 8.1749 8.1749 8.1832 8.1832 8.8247 8.8247 9.7827 9.7827 10.3957 10.3957 10.7302 10.7302 11.0443 11.0443 11.2163 11.2163 11.2834 11.2834 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 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 0.1967-0.0000 ( 17017 PWs) bands (ev): -45.5946 -45.5946 -45.5944 -45.5944 -45.5935 -45.5935 -45.5933 -45.5933 -17.6482 -17.6482 -17.6471 -17.6471 -17.6404 -17.6404 -17.6387 -17.6387 -17.4763 -17.4763 -17.4758 -17.4758 -17.4666 -17.4666 -17.4644 -17.4644 -17.4617 -17.4617 -17.4596 -17.4596 -17.4568 -17.4568 -17.4559 -17.4559 -4.2583 -4.2583 -4.0618 -4.0618 -3.8554 -3.8554 -3.8447 -3.8447 -2.3856 -2.3856 -2.3791 -2.3791 -2.2997 -2.2997 -2.2835 -2.2835 -2.2632 -2.2632 -2.2287 -2.2287 -2.1309 -2.1309 -2.0090 -2.0090 -1.7731 -1.7731 -1.7264 -1.7264 -1.6456 -1.6456 -1.6297 -1.6297 -1.5834 -1.5834 -1.5715 -1.5715 -1.5525 -1.5525 -1.5063 -1.5063 -1.4678 -1.4678 -1.4441 -1.4441 -1.1819 -1.1819 -1.1317 -1.1317 1.7720 1.7720 1.9422 1.9422 3.4692 3.4692 4.2121 4.2121 4.9473 4.9473 5.0820 5.0820 5.3804 5.3804 5.4172 5.4172 6.0651 6.0651 6.3409 6.3409 6.3639 6.3639 6.6631 6.6631 7.3092 7.3092 7.5225 7.5225 8.1681 8.1681 8.1895 8.1895 9.0805 9.0805 9.7352 9.7352 10.5203 10.5203 10.6146 10.6146 10.6663 10.6663 10.7494 10.7494 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 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 0.1967 0.1853 ( 16980 PWs) bands (ev): -45.5946 -45.5946 -45.5944 -45.5944 -45.5934 -45.5934 -45.5933 -45.5933 -17.6479 -17.6479 -17.6473 -17.6473 -17.6400 -17.6400 -17.6392 -17.6392 -17.4760 -17.4760 -17.4758 -17.4758 -17.4662 -17.4662 -17.4652 -17.4652 -17.4611 -17.4611 -17.4601 -17.4601 -17.4565 -17.4565 -17.4561 -17.4561 -4.1721 -4.1721 -4.0339 -4.0339 -3.9361 -3.9361 -3.8761 -3.8761 -2.3650 -2.3650 -2.3615 -2.3615 -2.3216 -2.3216 -2.2985 -2.2985 -2.2580 -2.2580 -2.2402 -2.2402 -2.1110 -2.1110 -2.0513 -2.0513 -1.7399 -1.7399 -1.6958 -1.6958 -1.6568 -1.6568 -1.6445 -1.6445 -1.6014 -1.6014 -1.5861 -1.5861 -1.5315 -1.5315 -1.5004 -1.5004 -1.4690 -1.4690 -1.4469 -1.4469 -1.2872 -1.2872 -1.1861 -1.1861 2.1439 2.1439 2.5781 2.5781 3.2134 3.2134 3.8375 3.8375 4.5224 4.5224 4.9927 4.9927 5.1461 5.1461 5.4479 5.4479 5.8028 5.8028 6.1449 6.1449 6.1818 6.1818 6.4046 6.4046 7.9309 7.9309 8.2925 8.2925 8.3242 8.3242 8.5359 8.5359 9.3686 9.3686 9.6373 9.6373 10.4216 10.4216 10.6374 10.6374 10.8054 10.8054 11.1907 11.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 17066 PWs) bands (ev): -45.5945 -45.5945 -45.5943 -45.5943 -45.5936 -45.5936 -45.5933 -45.5933 -17.6483 -17.6483 -17.6462 -17.6462 -17.6422 -17.6422 -17.6392 -17.6392 -17.4759 -17.4759 -17.4754 -17.4754 -17.4683 -17.4683 -17.4666 -17.4666 -17.4611 -17.4611 -17.4598 -17.4598 -17.4568 -17.4568 -17.4560 -17.4560 -4.2394 -4.2394 -3.9128 -3.9128 -3.8645 -3.8645 -3.8195 -3.8195 -2.3593 -2.3593 -2.3370 -2.3370 -2.3226 -2.3226 -2.2970 -2.2970 -2.2600 -2.2600 -2.2307 -2.2307 -2.0556 -2.0556 -1.9100 -1.9100 -1.7493 -1.7493 -1.6918 -1.6918 -1.6379 -1.6379 -1.6223 -1.6223 -1.5869 -1.5869 -1.5666 -1.5666 -1.5439 -1.5439 -1.5179 -1.5179 -1.5126 -1.5126 -1.2632 -1.2632 -1.1571 -1.1571 -1.0965 -1.0965 1.7903 1.7903 2.4705 2.4705 3.5132 3.5132 3.6275 3.6275 3.8208 3.8208 3.8667 3.8667 4.8917 4.8917 5.0020 5.0020 5.0399 5.0399 5.5674 5.5674 6.2670 6.2670 6.6430 6.6430 7.9763 7.9763 8.0764 8.0764 9.7398 9.7398 9.7843 9.7843 9.9735 9.9735 10.2370 10.2370 10.6563 10.6563 10.7011 10.7011 10.7851 10.7851 11.1117 11.1117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1853 ( 17031 PWs) bands (ev): -45.5945 -45.5945 -45.5943 -45.5943 -45.5935 -45.5935 -45.5934 -45.5934 -17.6479 -17.6479 -17.6468 -17.6468 -17.6413 -17.6413 -17.6398 -17.6398 -17.4757 -17.4757 -17.4754 -17.4754 -17.4680 -17.4680 -17.4671 -17.4671 -17.4607 -17.4607 -17.4599 -17.4599 -17.4567 -17.4567 -17.4562 -17.4562 -4.1546 -4.1546 -3.9759 -3.9759 -3.8781 -3.8781 -3.8251 -3.8251 -2.3459 -2.3459 -2.3342 -2.3342 -2.3099 -2.3099 -2.2911 -2.2911 -2.2632 -2.2632 -2.2248 -2.2248 -2.0707 -2.0707 -1.9701 -1.9701 -1.7268 -1.7268 -1.6875 -1.6875 -1.6465 -1.6465 -1.6262 -1.6262 -1.5987 -1.5987 -1.5711 -1.5711 -1.5416 -1.5416 -1.5137 -1.5137 -1.5027 -1.5027 -1.4116 -1.4116 -1.1139 -1.1139 -1.0365 -1.0365 1.9983 1.9983 2.7802 2.7802 3.0504 3.0504 3.5645 3.5645 3.9945 3.9945 4.2048 4.2048 4.2287 4.2287 5.1154 5.1154 5.2960 5.2960 5.5051 5.5051 6.0813 6.0813 6.3458 6.3458 8.3052 8.3052 8.5026 8.5026 9.3203 9.3203 9.7697 9.7697 9.8988 9.8988 10.2140 10.2140 10.5041 10.5041 10.8342 10.8342 11.0236 11.0236 11.2376 11.2376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1967-0.0000 ( 17009 PWs) bands (ev): -45.5945 -45.5945 -45.5943 -45.5943 -45.5936 -45.5936 -45.5934 -45.5934 -17.6477 -17.6477 -17.6466 -17.6466 -17.6414 -17.6414 -17.6399 -17.6399 -17.4756 -17.4756 -17.4754 -17.4754 -17.4675 -17.4675 -17.4667 -17.4667 -17.4605 -17.4605 -17.4599 -17.4599 -17.4572 -17.4572 -17.4568 -17.4568 -4.1532 -4.1532 -3.9908 -3.9908 -3.8530 -3.8530 -3.8096 -3.8096 -2.3600 -2.3600 -2.3434 -2.3434 -2.3151 -2.3151 -2.2868 -2.2868 -2.2611 -2.2611 -2.2100 -2.2100 -2.0928 -2.0928 -1.9498 -1.9498 -1.7464 -1.7464 -1.6928 -1.6928 -1.6374 -1.6374 -1.6300 -1.6300 -1.5870 -1.5870 -1.5733 -1.5733 -1.5375 -1.5375 -1.5205 -1.5205 -1.5052 -1.5052 -1.3932 -1.3932 -1.1440 -1.1440 -1.0424 -1.0424 1.8749 1.8749 2.1187 2.1187 3.4698 3.4698 3.7671 3.7671 4.0958 4.0958 4.3540 4.3540 4.8174 4.8174 5.1879 5.1879 5.3904 5.3904 5.5146 5.5146 6.0320 6.0320 6.2153 6.2153 8.2936 8.2936 8.4841 8.4841 8.9245 8.9245 9.1418 9.1418 9.7862 9.7862 9.8323 9.8323 10.0856 10.0856 10.6292 10.6292 10.6555 10.6555 10.9026 10.9026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1967 0.1853 ( 17034 PWs) bands (ev): -45.5945 -45.5945 -45.5943 -45.5943 -45.5935 -45.5935 -45.5934 -45.5934 -17.6475 -17.6475 -17.6469 -17.6469 -17.6411 -17.6411 -17.6403 -17.6403 -17.4755 -17.4755 -17.4753 -17.4753 -17.4674 -17.4674 -17.4670 -17.4670 -17.4605 -17.4605 -17.4601 -17.4601 -17.4571 -17.4571 -17.4568 -17.4568 -4.0835 -4.0835 -3.9707 -3.9707 -3.9008 -3.9008 -3.8467 -3.8467 -2.3443 -2.3443 -2.3384 -2.3384 -2.3058 -2.3058 -2.2865 -2.2865 -2.2586 -2.2586 -2.2181 -2.2181 -2.0901 -2.0901 -2.0070 -2.0070 -1.7106 -1.7106 -1.6802 -1.6802 -1.6425 -1.6425 -1.6314 -1.6314 -1.5937 -1.5937 -1.5736 -1.5736 -1.5367 -1.5367 -1.5187 -1.5187 -1.4823 -1.4823 -1.4048 -1.4048 -1.2176 -1.2176 -1.1155 -1.1155 2.1781 2.1781 2.5822 2.5822 3.0409 3.0409 3.5075 3.5075 4.2445 4.2445 4.5011 4.5011 4.5733 4.5733 4.9460 4.9460 5.4743 5.4743 5.6215 5.6215 5.8579 5.8579 6.1817 6.1817 8.2595 8.2595 8.5824 8.5824 8.9420 8.9420 9.3974 9.3974 9.9495 9.9495 10.0092 10.0092 10.3148 10.3148 10.4943 10.4943 10.5958 10.5958 10.8258 10.8258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 17046 PWs) bands (ev): -45.5942 -45.5942 -45.5940 -45.5940 -45.5939 -45.5939 -45.5936 -45.5936 -17.6468 -17.6468 -17.6446 -17.6446 -17.6445 -17.6445 -17.6420 -17.6420 -17.4742 -17.4742 -17.4740 -17.4740 -17.4702 -17.4702 -17.4700 -17.4700 -17.4609 -17.4609 -17.4605 -17.4605 -17.4570 -17.4570 -17.4567 -17.4567 -4.0051 -4.0051 -3.8738 -3.8738 -3.8273 -3.8273 -3.7944 -3.7944 -2.3318 -2.3318 -2.3262 -2.3262 -2.2870 -2.2870 -2.2672 -2.2672 -2.2263 -2.2263 -2.1966 -2.1966 -1.9653 -1.9653 -1.8708 -1.8708 -1.7008 -1.7008 -1.6671 -1.6671 -1.6244 -1.6244 -1.6101 -1.6101 -1.5868 -1.5868 -1.5710 -1.5710 -1.5468 -1.5468 -1.5237 -1.5237 -1.4245 -1.4245 -1.2049 -1.2049 -1.0467 -1.0467 -1.0337 -1.0337 1.9665 1.9665 2.5452 2.5452 2.5759 2.5759 3.0320 3.0320 3.3240 3.3240 3.9024 3.9024 4.3809 4.3809 4.4453 4.4453 4.7180 4.7180 5.2608 5.2608 5.4481 5.4481 6.0590 6.0590 8.1991 8.1991 9.0000 9.0000 9.0409 9.0409 9.7190 9.7190 10.0342 10.0342 10.1481 10.1481 10.8325 10.8325 10.9395 10.9395 11.0640 11.0641 11.1684 11.4329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1853 ( 17050 PWs) bands (ev): -45.5942 -45.5942 -45.5941 -45.5941 -45.5938 -45.5938 -45.5936 -45.5936 -17.6465 -17.6465 -17.6457 -17.6457 -17.6433 -17.6433 -17.6423 -17.6423 -17.4741 -17.4741 -17.4739 -17.4739 -17.4704 -17.4704 -17.4703 -17.4703 -17.4607 -17.4607 -17.4604 -17.4604 -17.4570 -17.4570 -17.4567 -17.4567 -3.9708 -3.9708 -3.9048 -3.9048 -3.8182 -3.8182 -3.8021 -3.8021 -2.3308 -2.3308 -2.3149 -2.3149 -2.2890 -2.2890 -2.2659 -2.2659 -2.1922 -2.1922 -2.1662 -2.1662 -2.0178 -2.0178 -1.9468 -1.9468 -1.6732 -1.6732 -1.6598 -1.6598 -1.6245 -1.6245 -1.5940 -1.5940 -1.5902 -1.5902 -1.5655 -1.5655 -1.5327 -1.5327 -1.5168 -1.5168 -1.3883 -1.3883 -1.2644 -1.2644 -1.0589 -1.0589 -1.0306 -1.0306 1.8504 1.8504 2.0830 2.0830 2.7908 2.7908 3.0709 3.0709 3.5128 3.5128 4.1347 4.1347 4.3095 4.3095 4.4068 4.4068 5.2341 5.2341 5.5547 5.5547 5.7445 5.7445 5.8935 5.8935 7.8175 7.8175 8.2406 8.2406 8.3289 8.3289 8.9676 8.9676 9.6105 9.6105 10.0608 10.0608 10.6698 10.6698 10.9986 10.9986 11.5357 11.5357 11.7429 11.7429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1967-0.0000 ( 17043 PWs) bands (ev): -45.5942 -45.5942 -45.5940 -45.5940 -45.5938 -45.5938 -45.5937 -45.5937 -17.6462 -17.6462 -17.6451 -17.6451 -17.6438 -17.6438 -17.6426 -17.6426 -17.4738 -17.4738 -17.4736 -17.4736 -17.4704 -17.4704 -17.4702 -17.4702 -17.4601 -17.4601 -17.4597 -17.4597 -17.4581 -17.4581 -17.4576 -17.4576 -3.9550 -3.9550 -3.8663 -3.8663 -3.8530 -3.8530 -3.7957 -3.7957 -2.3303 -2.3303 -2.3171 -2.3171 -2.2985 -2.2985 -2.2857 -2.2857 -2.2118 -2.2118 -2.1600 -2.1600 -2.0071 -2.0071 -1.8890 -1.8890 -1.6960 -1.6960 -1.6644 -1.6644 -1.6407 -1.6407 -1.6114 -1.6114 -1.5810 -1.5810 -1.5635 -1.5635 -1.5434 -1.5434 -1.5279 -1.5279 -1.4023 -1.4023 -1.2390 -1.2390 -1.1521 -1.1521 -1.0034 -1.0034 2.0403 2.0403 2.3493 2.3493 2.5584 2.5584 2.7812 2.7812 3.6033 3.6033 4.1381 4.1381 4.4321 4.4321 4.6322 4.6322 4.8225 4.8225 5.3891 5.3891 5.5298 5.5298 6.0271 6.0271 8.7204 8.7204 8.8881 8.8881 8.9865 8.9865 9.3763 9.3763 9.6599 9.6599 9.9917 9.9917 10.2299 10.2299 10.3886 10.3886 10.8538 10.8538 10.9522 10.9522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1967 0.1853 ( 17036 PWs) bands (ev): -45.5942 -45.5942 -45.5940 -45.5940 -45.5938 -45.5938 -45.5937 -45.5937 -17.6460 -17.6460 -17.6455 -17.6455 -17.6434 -17.6434 -17.6428 -17.6428 -17.4738 -17.4738 -17.4736 -17.4736 -17.4704 -17.4704 -17.4702 -17.4702 -17.4601 -17.4601 -17.4598 -17.4598 -17.4579 -17.4579 -17.4576 -17.4576 -3.9268 -3.9268 -3.8790 -3.8790 -3.8448 -3.8448 -3.8152 -3.8152 -2.3236 -2.3236 -2.3081 -2.3081 -2.2943 -2.2943 -2.2810 -2.2810 -2.1836 -2.1836 -2.1323 -2.1323 -2.0579 -2.0579 -1.9688 -1.9688 -1.6650 -1.6650 -1.6488 -1.6488 -1.6246 -1.6246 -1.6053 -1.6053 -1.5800 -1.5800 -1.5653 -1.5653 -1.5415 -1.5415 -1.5287 -1.5287 -1.3588 -1.3588 -1.2665 -1.2665 -1.1366 -1.1366 -1.0629 -1.0629 1.9489 1.9489 2.1867 2.1867 2.3784 2.3784 2.6192 2.6192 4.0346 4.0346 4.6030 4.6030 4.6661 4.6661 4.8249 4.8249 5.0086 5.0086 5.4280 5.4280 5.6913 5.6913 5.8879 5.8879 7.9200 7.9200 8.0937 8.0937 8.3368 8.3368 8.7865 8.7865 9.6175 9.6175 9.7640 9.7640 9.9482 9.9482 10.3028 10.3028 10.6628 10.6628 11.6991 11.6991 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 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 0.1967-0.1853 ( 16980 PWs) bands (ev): -45.5946 -45.5946 -45.5944 -45.5944 -45.5934 -45.5934 -45.5933 -45.5933 -17.6479 -17.6479 -17.6473 -17.6473 -17.6400 -17.6400 -17.6392 -17.6392 -17.4760 -17.4760 -17.4758 -17.4758 -17.4662 -17.4662 -17.4652 -17.4652 -17.4611 -17.4611 -17.4602 -17.4602 -17.4565 -17.4565 -17.4561 -17.4561 -4.1721 -4.1721 -4.0340 -4.0340 -3.9361 -3.9361 -3.8761 -3.8761 -2.3650 -2.3650 -2.3615 -2.3615 -2.3216 -2.3216 -2.2985 -2.2985 -2.2580 -2.2580 -2.2402 -2.2402 -2.1110 -2.1110 -2.0513 -2.0513 -1.7399 -1.7399 -1.6958 -1.6958 -1.6568 -1.6568 -1.6445 -1.6445 -1.6014 -1.6014 -1.5861 -1.5861 -1.5315 -1.5315 -1.5004 -1.5004 -1.4690 -1.4690 -1.4469 -1.4469 -1.2872 -1.2872 -1.1862 -1.1862 2.1439 2.1439 2.5782 2.5782 3.2134 3.2134 3.8375 3.8375 4.5224 4.5224 4.9927 4.9927 5.1461 5.1461 5.4479 5.4479 5.8028 5.8028 6.1449 6.1449 6.1818 6.1818 6.4045 6.4045 7.9309 7.9309 8.2926 8.2926 8.3243 8.3243 8.5359 8.5359 9.3686 9.3686 9.6372 9.6372 10.4217 10.4217 10.6373 10.6373 10.8054 10.8054 11.1906 11.1906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1967-0.1853 ( 17034 PWs) bands (ev): -45.5945 -45.5945 -45.5943 -45.5943 -45.5935 -45.5935 -45.5934 -45.5934 -17.6475 -17.6475 -17.6469 -17.6469 -17.6411 -17.6411 -17.6403 -17.6403 -17.4755 -17.4755 -17.4753 -17.4753 -17.4674 -17.4674 -17.4670 -17.4670 -17.4605 -17.4605 -17.4601 -17.4601 -17.4571 -17.4571 -17.4568 -17.4568 -4.0835 -4.0835 -3.9707 -3.9707 -3.9007 -3.9007 -3.8467 -3.8467 -2.3443 -2.3443 -2.3384 -2.3384 -2.3058 -2.3058 -2.2865 -2.2865 -2.2586 -2.2586 -2.2181 -2.2181 -2.0901 -2.0901 -2.0070 -2.0070 -1.7106 -1.7106 -1.6802 -1.6802 -1.6425 -1.6425 -1.6314 -1.6314 -1.5937 -1.5937 -1.5736 -1.5736 -1.5367 -1.5367 -1.5187 -1.5187 -1.4823 -1.4823 -1.4048 -1.4048 -1.2176 -1.2176 -1.1155 -1.1155 2.1780 2.1780 2.5822 2.5822 3.0409 3.0409 3.5075 3.5075 4.2445 4.2445 4.5011 4.5011 4.5732 4.5732 4.9461 4.9461 5.4743 5.4743 5.6215 5.6215 5.8579 5.8579 6.1816 6.1816 8.2595 8.2595 8.5824 8.5824 8.9420 8.9420 9.3974 9.3974 9.9495 9.9495 10.0092 10.0092 10.3148 10.3148 10.4943 10.4943 10.5958 10.5958 10.8258 10.8258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1967-0.1853 ( 17036 PWs) bands (ev): -45.5942 -45.5942 -45.5940 -45.5940 -45.5938 -45.5938 -45.5937 -45.5937 -17.6460 -17.6460 -17.6455 -17.6455 -17.6434 -17.6434 -17.6428 -17.6428 -17.4738 -17.4738 -17.4736 -17.4736 -17.4704 -17.4704 -17.4702 -17.4702 -17.4601 -17.4601 -17.4598 -17.4598 -17.4579 -17.4579 -17.4576 -17.4576 -3.9268 -3.9268 -3.8790 -3.8790 -3.8448 -3.8448 -3.8152 -3.8152 -2.3236 -2.3236 -2.3081 -2.3081 -2.2943 -2.2943 -2.2810 -2.2810 -2.1836 -2.1836 -2.1323 -2.1323 -2.0579 -2.0579 -1.9687 -1.9687 -1.6650 -1.6650 -1.6488 -1.6488 -1.6246 -1.6246 -1.6053 -1.6053 -1.5800 -1.5800 -1.5653 -1.5653 -1.5415 -1.5415 -1.5287 -1.5287 -1.3588 -1.3588 -1.2665 -1.2665 -1.1366 -1.1366 -1.0629 -1.0629 1.9489 1.9489 2.1867 2.1867 2.3784 2.3784 2.6192 2.6192 4.0346 4.0346 4.6031 4.6031 4.6661 4.6661 4.8249 4.8249 5.0085 5.0085 5.4280 5.4280 5.6914 5.6914 5.8879 5.8879 7.9200 7.9200 8.0937 8.0937 8.3368 8.3368 8.7865 8.7865 9.6175 9.6175 9.7640 9.7640 9.9482 9.9482 10.3028 10.3028 10.6628 10.6628 11.6991 11.6991 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 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 6.8014 ev ! total energy = -872.92627382 Ry Harris-Foulkes estimate = -872.92627382 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -446.53005734 Ry hartree contribution = 281.16613333 Ry xc contribution = -196.97942410 Ry ewald contribution = -510.58290019 Ry smearing contrib. (-TS) = -0.00002552 Ry convergence has been achieved in 11 iterations Writing output data file NaCdAs.save init_run : 4.74s CPU 5.01s WALL ( 1 calls) electrons : 154.01s CPU 158.63s WALL ( 1 calls) Called by init_run: wfcinit : 3.61s CPU 3.67s WALL ( 1 calls) potinit : 0.22s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 129.62s CPU 130.71s WALL ( 12 calls) sum_band : 21.29s CPU 23.24s WALL ( 12 calls) v_of_rho : 0.31s CPU 0.33s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.29s CPU 0.30s WALL ( 12 calls) newd : 2.58s CPU 4.26s WALL ( 12 calls) mix_rho : 0.22s CPU 0.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.47s WALL ( 375 calls) cegterg : 124.53s CPU 125.53s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.07s CPU 1.08s WALL ( 180 calls) addusdens : 2.49s CPU 4.31s WALL ( 12 calls) Called by *egterg: h_psi : 79.87s CPU 80.63s WALL ( 842 calls) s_psi : 5.96s CPU 5.95s WALL ( 842 calls) g_psi : 0.21s CPU 0.23s WALL ( 647 calls) cdiaghg : 20.18s CPU 20.53s WALL ( 812 calls) cegterg:over : 7.28s CPU 7.22s WALL ( 647 calls) cegterg:upda : 6.39s CPU 6.39s WALL ( 647 calls) cegterg:last : 2.26s CPU 2.23s WALL ( 180 calls) cdiaghg:chol : 1.24s CPU 1.28s WALL ( 812 calls) cdiaghg:inve : 0.85s CPU 0.95s WALL ( 812 calls) cdiaghg:para : 1.75s CPU 1.72s WALL ( 1624 calls) Called by h_psi: h_psi:vloc : 67.30s CPU 68.06s WALL ( 842 calls) h_psi:vnl : 11.92s CPU 11.89s WALL ( 842 calls) add_vuspsi : 5.75s CPU 5.74s WALL ( 842 calls) General routines calbec : 8.36s CPU 8.33s WALL ( 1022 calls) fft : 0.70s CPU 0.73s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 71.88s CPU 72.60s WALL ( 292040 calls) interpolate : 0.24s CPU 0.23s WALL ( 96 calls) Parallel routines fft_scatter : 21.42s CPU 21.79s WALL ( 292502 calls) PWSCF : 2m44.70s CPU 2m52.52s WALL This run was terminated on: 19:37:43 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=