Program PWSCF v.5.1.1 starts on 12Dec2015 at 15:48:13 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 57 33 9 2797 1227 183 Max 58 34 10 2804 1243 188 Sum 2749 1615 451 134389 59341 8843 bravais-lattice index = 14 lattice parameter (alat) = 11.1229 a.u. unit-cell volume = 1363.4549 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.122927 celldm(2)= 1.000000 celldm(3)= 1.144071 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.144071 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.874072 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3813569 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3813569 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3813569 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3813569 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2185180), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4370359), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2185180), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4370359), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2185180), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4370359), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2185180), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4370359), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2185180), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4370359), wk = 0.0600000 k( 16) = ( 0.0000000 0.2309401 -0.2185180), wk = 0.0600000 k( 17) = ( 0.0000000 0.4618802 -0.2185180), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0600000 Dense grid: 134389 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 59341 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 326, 122) NL pseudopotentials 0.72 Mb ( 163, 291) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2799) G-vector shells 0.01 Mb ( 1232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.43 Mb ( 326, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.08 Mb ( 291, 2, 122) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 101.93862, renormalised to 102.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 76.4 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 118.0 secs total energy = -827.87137600 Ry Harris-Foulkes estimate = -829.35905241 Ry estimated scf accuracy < 3.45986155 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-03, avg # of iterations = 3.0 total cpu time spent up to now is 142.7 secs total energy = -828.68723675 Ry Harris-Foulkes estimate = -828.71915756 Ry estimated scf accuracy < 0.16150602 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 6.9 total cpu time spent up to now is 180.1 secs total energy = -828.70114113 Ry Harris-Foulkes estimate = -828.71155987 Ry estimated scf accuracy < 0.05841983 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-05, avg # of iterations = 3.1 total cpu time spent up to now is 202.0 secs total energy = -828.70647335 Ry Harris-Foulkes estimate = -828.70757571 Ry estimated scf accuracy < 0.00662718 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.50E-06, avg # of iterations = 6.9 total cpu time spent up to now is 241.1 secs total energy = -828.70773443 Ry Harris-Foulkes estimate = -828.70796132 Ry estimated scf accuracy < 0.00067454 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-07, avg # of iterations = 3.3 total cpu time spent up to now is 268.1 secs total energy = -828.70793312 Ry Harris-Foulkes estimate = -828.70787485 Ry estimated scf accuracy < 0.00014074 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.4 total cpu time spent up to now is 287.0 secs total energy = -828.70793865 Ry Harris-Foulkes estimate = -828.70794476 Ry estimated scf accuracy < 0.00003229 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 3.6 total cpu time spent up to now is 318.6 secs total energy = -828.70794353 Ry Harris-Foulkes estimate = -828.70796661 Ry estimated scf accuracy < 0.00005016 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 3.6 total cpu time spent up to now is 345.7 secs total energy = -828.70795504 Ry Harris-Foulkes estimate = -828.70795736 Ry estimated scf accuracy < 0.00000437 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 3.6 total cpu time spent up to now is 372.5 secs total energy = -828.70795642 Ry Harris-Foulkes estimate = -828.70795661 Ry estimated scf accuracy < 0.00000084 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 394.5 secs total energy = -828.70795652 Ry Harris-Foulkes estimate = -828.70795653 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 429.6 secs total energy = -828.70795658 Ry Harris-Foulkes estimate = -828.70795660 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 1.0 total cpu time spent up to now is 445.8 secs total energy = -828.70795658 Ry Harris-Foulkes estimate = -828.70795659 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 477.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7395 PWs) bands (ev): -17.7142 -17.7142 -17.5629 -17.5629 -17.5629 -17.5629 -8.7001 -8.7001 -8.6732 -8.6732 -8.6577 -8.6577 -8.4419 -8.4419 -8.4245 -8.4245 -8.2919 -8.2919 -4.4741 -4.4741 -4.1955 -4.1955 -4.1828 -4.1828 -2.7286 -2.7286 -2.4985 -2.4985 -2.4151 -2.4151 -2.3029 -2.3029 -2.1353 -2.1353 -2.0654 -2.0654 2.3115 2.3115 2.3620 2.3620 2.4229 2.4229 2.5017 2.5017 2.5347 2.5347 2.5638 2.5638 2.9366 2.9366 2.9460 2.9460 3.0175 3.0175 3.1400 3.1400 3.1587 3.1587 3.1864 3.1864 3.4530 3.4530 3.4545 3.4545 3.5042 3.5042 4.0009 4.0009 4.0036 4.0036 5.3587 5.3587 5.5832 5.5832 5.8236 5.8236 5.8856 5.8856 6.6618 6.6618 6.6643 6.6643 6.7746 6.7746 6.7946 6.7946 6.8232 6.8232 6.8825 6.8825 6.9123 6.9123 6.9482 6.9482 7.1033 7.1033 7.5408 7.5408 7.6877 7.6877 7.6958 7.6958 10.0881 10.0881 11.9404 11.9404 11.9599 11.9599 12.8743 12.8743 12.8904 12.8904 13.1407 13.1407 13.3805 13.3805 13.3856 13.3856 13.7098 13.7098 15.1656 15.1716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2185 ( 7414 PWs) bands (ev): -17.6988 -17.6988 -17.6082 -17.6082 -17.5329 -17.5329 -8.7617 -8.7536 -8.7301 -8.7290 -8.5611 -8.5355 -8.4587 -8.4543 -8.4045 -8.3820 -8.3084 -8.3023 -4.5764 -4.4001 -4.3350 -4.2171 -4.1132 -4.0297 -2.8009 -2.7136 -2.6432 -2.5727 -2.5289 -2.3138 -2.2486 -2.1544 -2.1162 -2.0963 -2.0918 -2.0008 2.3134 2.3291 2.3453 2.3784 2.3971 2.4190 2.4846 2.5309 2.5631 2.5775 2.5811 2.5993 2.9411 2.9803 2.9830 3.0047 3.0171 3.0405 3.1158 3.1225 3.1231 3.1571 3.1913 3.2327 3.3759 3.4274 3.4631 3.4901 3.5167 3.5256 3.6622 3.6684 4.4425 4.4439 5.3870 5.3919 5.4453 5.4511 5.5748 5.6212 5.9832 6.0378 6.3210 6.3409 6.4678 6.4735 6.7316 6.7384 6.8123 6.8441 6.8548 6.9141 6.9581 6.9980 7.0143 7.0173 7.0538 7.0645 7.1732 7.2022 7.4561 7.4790 7.6107 7.6148 7.6561 7.6678 10.6033 10.6044 11.8315 11.8417 11.9657 11.9689 12.5956 12.6013 12.9137 12.9174 12.9438 12.9575 13.0614 13.0699 13.3956 13.4112 14.2205 14.2341 14.5051 14.5181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4370 ( 7396 PWs) bands (ev): -17.6586 -17.6586 -17.6586 -17.6586 -17.5225 -17.5225 -8.7747 -8.7747 -8.7712 -8.7712 -8.4939 -8.4939 -8.4633 -8.4633 -8.3524 -8.3524 -8.3362 -8.3362 -4.5576 -4.5576 -4.2429 -4.2429 -4.0178 -4.0178 -2.7815 -2.7815 -2.7379 -2.7379 -2.3775 -2.3775 -2.1247 -2.1247 -2.0901 -2.0901 -2.0249 -2.0249 2.3300 2.3300 2.3600 2.3600 2.3990 2.3990 2.4950 2.4950 2.5824 2.5824 2.6619 2.6619 2.9959 2.9959 3.0285 3.0285 3.0608 3.0608 3.1097 3.1097 3.1342 3.1342 3.1807 3.1807 3.3891 3.3891 3.4791 3.4791 3.4852 3.4852 3.5729 3.5729 4.9621 4.9621 4.9640 4.9640 5.4783 5.4783 5.5116 5.5116 6.0118 6.0118 6.2088 6.2088 6.2173 6.2173 6.7742 6.7742 6.8081 6.8081 6.9006 6.9006 6.9509 6.9509 7.0975 7.0975 7.1016 7.1016 7.3854 7.3854 7.4900 7.4900 7.5190 7.5190 7.5423 7.5423 11.5290 11.5290 11.5308 11.5308 11.8626 11.8626 12.5690 12.5690 12.5827 12.5827 12.9408 12.9408 12.9638 12.9638 13.3572 13.3572 13.5929 13.5929 14.9027 14.9027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7435 PWs) bands (ev): -17.6967 -17.6967 -17.5723 -17.5723 -17.5677 -17.5677 -8.7761 -8.7690 -8.6955 -8.6874 -8.6632 -8.6351 -8.4512 -8.4338 -8.4213 -8.4041 -8.3142 -8.3135 -4.4401 -4.3766 -4.2249 -4.1897 -4.1453 -4.1327 -2.6529 -2.6268 -2.5150 -2.4227 -2.3838 -2.3507 -2.3112 -2.2185 -2.1603 -2.1354 -2.0518 -2.0316 2.3097 2.3202 2.3521 2.3714 2.3906 2.4219 2.4761 2.4890 2.5079 2.5383 2.5721 2.5853 2.9085 2.9271 2.9390 2.9636 3.0058 3.0150 3.0944 3.1249 3.1344 3.1424 3.1805 3.1852 3.3868 3.4332 3.4370 3.4788 3.4978 3.5392 3.8626 3.8950 4.1287 4.1472 5.3871 5.3968 5.4319 5.4796 5.7824 5.8042 5.9560 5.9735 6.4092 6.4301 6.5101 6.5452 6.5513 6.5767 6.6732 6.6793 6.7113 6.7399 6.8327 6.8557 6.9002 6.9372 7.0690 7.0800 7.1844 7.2107 7.4778 7.4978 7.5055 7.5153 7.6636 7.6750 10.6025 10.6065 12.0452 12.0616 12.1248 12.1299 12.8845 12.9207 13.0430 13.0488 13.3850 13.3942 13.5756 13.5860 13.6967 13.7293 14.0262 14.0433 14.8823 14.9225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2185 ( 7422 PWs) bands (ev): -17.6827 -17.6827 -17.6097 -17.6097 -17.5439 -17.5439 -8.8369 -8.8286 -8.7511 -8.7414 -8.5412 -8.5357 -8.4668 -8.4562 -8.3887 -8.3801 -8.3203 -8.3168 -4.5041 -4.3623 -4.2803 -4.1924 -4.1122 -4.0307 -2.7023 -2.6503 -2.5874 -2.5108 -2.4348 -2.2934 -2.2533 -2.1748 -2.1138 -2.0919 -2.0552 -1.9947 2.3216 2.3318 2.3582 2.3747 2.3816 2.4229 2.4763 2.5022 2.5368 2.5534 2.5642 2.5950 2.9460 2.9608 2.9843 2.9899 3.0085 3.0375 3.0754 3.0845 3.1323 3.1607 3.1886 3.2147 3.3442 3.4202 3.4371 3.4803 3.5423 3.5565 3.7320 3.7796 4.3517 4.3662 5.1701 5.1911 5.5069 5.5417 5.5925 5.6314 5.9464 5.9619 6.3049 6.3078 6.3883 6.4359 6.5598 6.5757 6.6920 6.7126 6.7813 6.8088 6.8648 6.8821 6.9973 7.0260 7.0861 7.1202 7.1765 7.1804 7.3857 7.4012 7.5603 7.5684 7.6653 7.6714 10.9824 10.9887 12.0210 12.0315 12.0798 12.1040 12.8032 12.8230 12.9978 13.0123 13.1657 13.1795 13.3822 13.4015 13.6990 13.7155 14.2654 14.3274 14.4042 14.4645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4370 ( 7386 PWs) bands (ev): -17.6518 -17.6518 -17.6476 -17.6476 -17.5365 -17.5365 -8.8607 -8.8504 -8.7926 -8.7824 -8.5165 -8.5041 -8.4503 -8.4449 -8.3481 -8.3441 -8.3348 -8.3342 -4.5274 -4.4522 -4.2126 -4.2021 -4.0484 -4.0111 -2.7628 -2.6719 -2.6436 -2.6120 -2.3460 -2.3056 -2.1659 -2.1427 -2.0915 -2.0858 -2.0459 -1.9928 2.3283 2.3425 2.3526 2.3687 2.4014 2.4121 2.4696 2.5214 2.5512 2.5747 2.5807 2.6102 2.9758 2.9778 3.0126 3.0398 3.0470 3.0542 3.0882 3.0972 3.1283 3.1432 3.1678 3.2200 3.3200 3.3929 3.4632 3.4805 3.5152 3.5253 3.6785 3.7233 4.7199 4.7357 4.8610 4.8900 5.4834 5.5034 5.5408 5.5604 5.7649 5.7877 6.2304 6.2364 6.3551 6.3685 6.6055 6.6127 6.7108 6.7689 6.8107 6.8238 6.8742 6.8967 6.9936 7.0037 7.0820 7.1125 7.3333 7.3384 7.4200 7.4296 7.4907 7.5243 7.5646 7.6028 11.7117 11.7184 11.7190 11.7268 12.1392 12.1519 12.6463 12.6687 12.8539 12.8810 13.0674 13.1020 13.1997 13.2222 13.6074 13.6221 13.9243 13.9583 14.8043 14.8328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7403 PWs) bands (ev): -17.6543 -17.6543 -17.6025 -17.6025 -17.5742 -17.5742 -8.8739 -8.8691 -8.7133 -8.7101 -8.6411 -8.6174 -8.4997 -8.4835 -8.3897 -8.3786 -8.3436 -8.3384 -4.3468 -4.2833 -4.2003 -4.1522 -4.1170 -4.1078 -2.5570 -2.5170 -2.4335 -2.3513 -2.3209 -2.2771 -2.2046 -2.1753 -2.1409 -2.1016 -2.0345 -2.0045 2.2967 2.3074 2.3478 2.3525 2.3869 2.4182 2.4476 2.4679 2.4868 2.5015 2.5841 2.5961 2.8846 2.9062 2.9554 2.9765 3.0064 3.0141 3.0203 3.0507 3.1018 3.1246 3.1582 3.1649 3.3545 3.3907 3.4298 3.4757 3.5407 3.5517 3.7411 3.7600 4.2889 4.2965 5.2297 5.2538 5.2832 5.3066 5.7140 5.7276 6.0476 6.0784 6.2584 6.2682 6.2939 6.3134 6.4217 6.4554 6.5677 6.5859 6.5946 6.6078 6.7806 6.7880 6.9827 6.9945 7.1090 7.1236 7.1287 7.1556 7.1837 7.2018 7.5151 7.5381 7.6196 7.6429 11.6511 11.6555 12.3731 12.3910 12.4691 12.4737 12.7492 12.7653 13.4233 13.4409 13.5794 13.6377 13.8915 13.9039 14.0460 14.0861 14.1428 14.1663 14.5448 14.5815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2185 ( 7423 PWs) bands (ev): -17.6425 -17.6425 -17.6199 -17.6199 -17.5681 -17.5681 -8.9346 -8.9300 -8.7524 -8.7377 -8.6092 -8.5805 -8.4829 -8.4589 -8.3577 -8.3460 -8.3353 -8.3271 -4.3664 -4.3178 -4.1940 -4.1389 -4.1173 -4.0569 -2.5915 -2.5512 -2.4216 -2.3408 -2.3128 -2.2744 -2.2361 -2.1646 -2.1366 -2.0822 -2.0373 -1.9972 2.3056 2.3211 2.3521 2.3603 2.3955 2.4294 2.4526 2.4826 2.4952 2.5188 2.5797 2.5953 2.9189 2.9484 2.9728 2.9956 3.0081 3.0282 3.0344 3.0586 3.0983 3.1375 3.1513 3.1894 3.3164 3.3951 3.4096 3.4693 3.5438 3.5719 3.7537 3.8161 4.4003 4.4168 4.9273 4.9535 5.4695 5.5138 5.5862 5.6120 5.8281 5.8564 6.0495 6.0669 6.3490 6.3936 6.4710 6.4742 6.5610 6.5782 6.6283 6.6441 6.7593 6.7689 6.9938 7.0361 7.0750 7.0836 7.2288 7.2475 7.3493 7.3685 7.4971 7.5124 7.6234 7.6258 11.7424 11.7440 12.3504 12.3522 12.6384 12.6659 12.8629 12.8782 13.2757 13.2906 13.5326 13.5797 13.7202 13.7482 13.8178 13.8439 14.2167 14.2517 14.5132 14.5307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4370 ( 7436 PWs) bands (ev): -17.6417 -17.6417 -17.6162 -17.6162 -17.5721 -17.5721 -8.9704 -8.9655 -8.7790 -8.7652 -8.6270 -8.6108 -8.4222 -8.4143 -8.3442 -8.3414 -8.3054 -8.3005 -4.4034 -4.3354 -4.1730 -4.1184 -4.1007 -4.0451 -2.6496 -2.5614 -2.4114 -2.3815 -2.2903 -2.2219 -2.1953 -2.1537 -2.1263 -2.0946 -2.0689 -2.0190 2.3140 2.3162 2.3452 2.3549 2.4166 2.4357 2.4695 2.4952 2.5467 2.5631 2.5671 2.5799 2.9310 2.9526 2.9980 3.0121 3.0211 3.0702 3.0779 3.1013 3.1124 3.1427 3.1507 3.1841 3.2819 3.3473 3.4214 3.4433 3.5258 3.5289 3.8168 3.8516 4.6052 4.6180 4.7594 4.7753 5.4241 5.4372 5.5464 5.5543 5.6163 5.6283 5.9774 5.9883 6.2923 6.3198 6.4927 6.5030 6.5234 6.5427 6.7312 6.7376 6.8185 6.8454 6.9261 6.9527 7.1360 7.1373 7.3439 7.3461 7.3888 7.3933 7.4853 7.5220 7.5720 7.6075 12.1131 12.1174 12.1234 12.1288 12.7517 12.7579 12.8788 12.9134 13.0215 13.0410 13.5230 13.5394 13.6421 13.6713 13.8387 13.8663 14.2072 14.2465 14.5534 14.5589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7412 PWs) bands (ev): -17.6666 -17.6666 -17.5865 -17.5865 -17.5790 -17.5790 -8.8289 -8.8250 -8.7614 -8.7608 -8.6113 -8.5980 -8.4897 -8.4853 -8.3946 -8.3766 -8.3379 -8.3340 -4.3646 -4.2775 -4.2142 -4.1878 -4.1240 -4.0917 -2.5453 -2.5242 -2.4320 -2.4075 -2.3352 -2.3072 -2.2179 -2.2042 -2.1319 -2.1141 -2.0395 -2.0160 2.3095 2.3221 2.3438 2.3510 2.3829 2.4030 2.4494 2.4650 2.5132 2.5152 2.5680 2.5965 2.9012 2.9105 2.9558 2.9771 3.0013 3.0140 3.0469 3.0810 3.1178 3.1232 3.1386 3.1697 3.3520 3.4134 3.4281 3.5063 3.5104 3.5396 3.7028 3.7481 4.3563 4.3672 5.1978 5.1988 5.3024 5.3579 5.8459 5.8868 5.9927 6.0036 6.1528 6.1682 6.3069 6.3194 6.4799 6.4853 6.5495 6.5690 6.6695 6.6810 6.8263 6.8266 6.9415 6.9515 7.1045 7.1083 7.2248 7.2453 7.3694 7.3747 7.4015 7.4135 7.5763 7.5791 11.3634 11.3650 12.2900 12.3106 12.4052 12.4053 13.0061 13.0253 13.2018 13.2089 13.5785 13.6036 13.8870 13.9119 13.9993 14.0099 14.5422 14.5629 14.5808 14.5861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2185 ( 7408 PWs) bands (ev): -17.6578 -17.6578 -17.6073 -17.6073 -17.5665 -17.5665 -8.8921 -8.8839 -8.7832 -8.7775 -8.6008 -8.5908 -8.4541 -8.4425 -8.3686 -8.3588 -8.3247 -8.3213 -4.4072 -4.2977 -4.2162 -4.1543 -4.1240 -4.0422 -2.5935 -2.5528 -2.4709 -2.4244 -2.3162 -2.2634 -2.2240 -2.1780 -2.1324 -2.0834 -2.0563 -2.0019 2.3187 2.3278 2.3457 2.3618 2.3977 2.4114 2.4603 2.4806 2.5266 2.5343 2.5757 2.5912 2.9198 2.9364 2.9842 2.9958 3.0174 3.0373 3.0419 3.0690 3.1036 3.1403 3.1646 3.1806 3.3157 3.3928 3.4134 3.4786 3.5093 3.5321 3.7726 3.8413 4.4065 4.4255 4.9792 5.0099 5.4493 5.4874 5.6720 5.6833 5.8343 5.8573 6.1504 6.1731 6.2419 6.2477 6.4364 6.4541 6.6161 6.6408 6.6598 6.6701 6.8878 6.9061 6.9991 7.0279 7.0702 7.0977 7.1824 7.1930 7.3267 7.3383 7.5242 7.5506 7.5734 7.5852 11.5851 11.5887 12.2194 12.2219 12.5058 12.5276 12.9089 12.9186 13.2256 13.2539 13.4350 13.4636 13.7168 13.7363 14.1155 14.1303 14.2635 14.2953 14.4910 14.5133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4370 ( 7420 PWs) bands (ev): -17.6381 -17.6381 -17.6318 -17.6318 -17.5612 -17.5612 -8.9343 -8.9252 -8.8099 -8.8024 -8.6043 -8.5885 -8.4127 -8.4078 -8.3330 -8.3292 -8.3230 -8.3224 -4.4329 -4.3409 -4.1800 -4.1643 -4.0782 -4.0278 -2.6629 -2.5300 -2.4991 -2.4614 -2.2955 -2.2348 -2.1839 -2.1836 -2.1285 -2.0897 -2.0501 -2.0003 2.3270 2.3319 2.3389 2.3661 2.4168 2.4365 2.4515 2.5188 2.5205 2.5594 2.5768 2.5805 2.9479 2.9655 3.0088 3.0104 3.0327 3.0447 3.0887 3.0901 3.1084 3.1440 3.1645 3.1902 3.2840 3.3775 3.4206 3.4508 3.4717 3.5053 3.8836 3.9345 4.4336 4.4574 4.8961 4.9253 5.4972 5.5114 5.5363 5.5599 5.6253 5.6473 6.0985 6.1080 6.2010 6.2042 6.5024 6.5163 6.5941 6.5943 6.8112 6.8287 6.8365 6.8405 6.9711 6.9877 7.0136 7.0441 7.2557 7.2706 7.4110 7.4118 7.5182 7.5207 7.6005 7.6029 11.9742 11.9791 12.0662 12.0723 12.6507 12.6666 12.8057 12.8153 13.1736 13.1966 13.2839 13.3164 13.5022 13.5034 13.9875 14.0109 14.1851 14.2117 14.5585 14.5744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7410 PWs) bands (ev): -17.6297 -17.6297 -17.6137 -17.6137 -17.5859 -17.5859 -8.8646 -8.8596 -8.7843 -8.7765 -8.5898 -8.5816 -8.5304 -8.5294 -8.3714 -8.3655 -8.3484 -8.3478 -4.2824 -4.2727 -4.1811 -4.1809 -4.1071 -4.0830 -2.4790 -2.4752 -2.3996 -2.3567 -2.2846 -2.2696 -2.1996 -2.1627 -2.1277 -2.0858 -2.0323 -2.0323 2.2860 2.2891 2.3487 2.3669 2.3937 2.4090 2.4320 2.4505 2.5051 2.5051 2.5594 2.5809 2.9192 2.9288 2.9678 2.9865 2.9954 2.9991 3.0399 3.0491 3.0827 3.1104 3.1256 3.1325 3.3549 3.3735 3.4540 3.4565 3.5222 3.5300 3.6546 3.6870 4.5407 4.5492 5.0432 5.0479 5.2848 5.3225 5.6489 5.6766 5.9304 5.9354 6.2189 6.2299 6.3039 6.3059 6.3451 6.3618 6.5409 6.5502 6.5639 6.5722 6.8497 6.8536 7.0851 7.0878 7.1235 7.1259 7.1706 7.1747 7.1930 7.1981 7.4527 7.4620 7.4804 7.4846 12.2656 12.2657 12.3286 12.3314 12.5640 12.5723 12.9488 12.9527 13.4726 13.5112 13.5297 13.5352 14.0827 14.0940 14.1090 14.1530 14.3300 14.3443 14.3914 14.4084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2185 ( 7431 PWs) bands (ev): -17.6296 -17.6296 -17.6100 -17.6100 -17.5891 -17.5891 -8.9298 -8.9250 -8.7723 -8.7621 -8.6740 -8.6558 -8.4432 -8.4279 -8.3463 -8.3410 -8.3349 -8.3283 -4.3189 -4.2551 -4.2023 -4.1446 -4.1229 -4.0523 -2.5223 -2.4646 -2.3883 -2.3429 -2.2804 -2.2519 -2.2064 -2.1666 -2.1276 -2.0871 -2.0671 -2.0377 2.3043 2.3135 2.3466 2.3573 2.4041 2.4280 2.4588 2.4720 2.5162 2.5252 2.5702 2.5830 2.9269 2.9475 2.9826 2.9965 3.0048 3.0269 3.0432 3.0657 3.0834 3.1157 3.1400 3.1560 3.3104 3.3569 3.4028 3.4575 3.4693 3.5179 3.7648 3.8327 4.5298 4.5479 4.9209 4.9351 5.3825 5.3992 5.5930 5.6243 5.7411 5.7616 6.1033 6.1334 6.2444 6.2609 6.3950 6.4045 6.5507 6.5600 6.6220 6.6506 6.6851 6.6967 7.0098 7.0520 7.0931 7.1090 7.2374 7.2459 7.3530 7.3642 7.4368 7.4645 7.5666 7.5741 12.2531 12.2608 12.4449 12.4614 12.6260 12.6320 12.9075 12.9201 13.4454 13.4706 13.6287 13.6642 13.7519 13.7938 13.9784 13.9975 14.2465 14.2762 14.4353 14.4603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4370 ( 7428 PWs) bands (ev): -17.6295 -17.6295 -17.6042 -17.6042 -17.5943 -17.5943 -8.9745 -8.9700 -8.7784 -8.7751 -8.6999 -8.6960 -8.3801 -8.3770 -8.3301 -8.3293 -8.3109 -8.3105 -4.3088 -4.2973 -4.1817 -4.1698 -4.0799 -4.0484 -2.5164 -2.4995 -2.3481 -2.3158 -2.2808 -2.2768 -2.2063 -2.1786 -2.1520 -2.1026 -2.0637 -2.0384 2.3127 2.3234 2.3362 2.3561 2.4126 2.4471 2.4928 2.5094 2.5404 2.5580 2.5581 2.5797 2.9404 2.9636 2.9985 3.0043 3.0158 3.0550 3.0603 3.0950 3.1095 3.1128 3.1669 3.1805 3.2774 3.3328 3.3482 3.4189 3.4545 3.4680 3.9923 4.0214 4.3370 4.3596 4.9879 5.0021 5.3751 5.3838 5.5568 5.5719 5.6290 5.6345 5.9402 5.9516 6.3028 6.3081 6.3324 6.3345 6.5558 6.5696 6.6525 6.6713 6.6732 6.6937 6.9974 7.0142 7.0545 7.0621 7.2037 7.2119 7.4565 7.4684 7.5596 7.5676 7.5940 7.5957 12.3767 12.3790 12.4021 12.4117 12.7715 12.7720 13.0349 13.0448 13.1132 13.1248 13.5133 13.5333 13.7556 13.7599 14.0819 14.0929 14.1520 14.1650 14.4487 14.4820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2185 ( 7422 PWs) bands (ev): -17.6845 -17.6845 -17.6056 -17.6056 -17.5463 -17.5463 -8.8125 -8.8009 -8.7703 -8.7630 -8.5745 -8.5608 -8.4539 -8.4343 -8.3862 -8.3761 -8.3178 -8.3135 -4.5125 -4.3551 -4.2786 -4.1860 -4.1176 -4.0321 -2.7034 -2.6716 -2.5714 -2.5245 -2.4117 -2.2774 -2.2510 -2.1714 -2.1123 -2.0882 -2.0811 -1.9986 2.3140 2.3240 2.3541 2.3776 2.3876 2.4254 2.4667 2.5284 2.5301 2.5586 2.5813 2.5962 2.9238 2.9546 2.9775 3.0071 3.0164 3.0312 3.0786 3.0996 3.1232 3.1604 3.1802 3.2131 3.3483 3.3912 3.4277 3.4853 3.5149 3.5393 3.7549 3.7905 4.3729 4.3761 5.1528 5.1933 5.5285 5.5596 5.6930 5.7151 5.8194 5.8442 6.3511 6.3655 6.4185 6.4467 6.4615 6.4744 6.6686 6.7164 6.7981 6.8361 6.8722 6.8842 7.0993 7.1129 7.1169 7.1335 7.1660 7.1989 7.2910 7.3072 7.5846 7.5980 7.6285 7.6377 11.0067 11.0088 11.9809 11.9827 12.1272 12.1297 12.6944 12.7127 13.0558 13.0643 13.2198 13.2427 13.3713 13.3868 13.6502 13.6741 14.3548 14.3596 14.6644 14.6734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2185 ( 7423 PWs) bands (ev): -17.6532 -17.6532 -17.5950 -17.5950 -17.5823 -17.5823 -8.9227 -8.9173 -8.7406 -8.7359 -8.6479 -8.6345 -8.4620 -8.4368 -8.3572 -8.3465 -8.3294 -8.3214 -4.4044 -4.2637 -4.1980 -4.1411 -4.1254 -4.0590 -2.6250 -2.5050 -2.4735 -2.3690 -2.2677 -2.2264 -2.2001 -2.1634 -2.1095 -2.1005 -2.0679 -2.0381 2.2975 2.3190 2.3368 2.3564 2.4112 2.4194 2.4716 2.4773 2.5143 2.5407 2.5865 2.6010 2.8878 2.9259 2.9745 2.9985 3.0185 3.0390 3.0503 3.0659 3.0944 3.1369 3.1562 3.1648 3.3392 3.3566 3.3627 3.4899 3.5096 3.5560 3.7659 3.8193 4.4403 4.4496 4.9253 4.9516 5.4342 5.4544 5.6841 5.6899 5.8515 5.8666 6.0558 6.0874 6.2364 6.2578 6.4760 6.4942 6.5830 6.5994 6.6357 6.6498 6.7756 6.7908 6.9786 7.0218 7.1509 7.1582 7.1687 7.1776 7.3694 7.4095 7.5119 7.5141 7.5527 7.5790 11.8795 11.8840 12.2479 12.2542 12.5174 12.5261 12.6802 12.6923 13.3713 13.3922 13.6156 13.6257 13.9331 13.9474 14.0810 14.1055 14.1782 14.1962 14.5343 14.5362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.0225 ev ! total energy = -828.70795659 Ry Harris-Foulkes estimate = -828.70795659 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.44103289 Ry hartree contribution = 271.59585710 Ry xc contribution = -248.11262332 Ry ewald contribution = -490.75015748 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file BaZnO2.save init_run : 10.14s CPU 31.84s WALL ( 1 calls) electrons : 392.84s CPU 401.15s WALL ( 1 calls) Called by init_run: wfcinit : 6.02s CPU 8.19s WALL ( 1 calls) potinit : 0.59s CPU 2.78s WALL ( 1 calls) Called by electrons: c_bands : 346.97s CPU 352.21s WALL ( 14 calls) sum_band : 35.61s CPU 36.35s WALL ( 14 calls) v_of_rho : 0.46s CPU 1.39s WALL ( 15 calls) v_h : 0.02s CPU 0.03s WALL ( 15 calls) v_xc : 0.44s CPU 0.80s WALL ( 15 calls) newd : 9.78s CPU 10.14s WALL ( 15 calls) mix_rho : 0.53s CPU 1.77s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.44s WALL ( 493 calls) cegterg : 339.43s CPU 344.39s WALL ( 238 calls) Called by sum_band: sum_band:bec : 4.11s CPU 4.21s WALL ( 238 calls) addusdens : 3.57s CPU 3.59s WALL ( 14 calls) Called by *egterg: h_psi : 134.33s CPU 136.64s WALL ( 1203 calls) s_psi : 20.24s CPU 20.37s WALL ( 1203 calls) g_psi : 0.25s CPU 0.31s WALL ( 948 calls) cdiaghg : 133.76s CPU 135.15s WALL ( 1186 calls) cegterg:over : 24.41s CPU 24.27s WALL ( 948 calls) cegterg:upda : 8.08s CPU 8.12s WALL ( 948 calls) cegterg:last : 3.70s CPU 3.71s WALL ( 238 calls) Called by h_psi: h_psi:vloc : 96.51s CPU 97.66s WALL ( 1203 calls) h_psi:vnl : 37.61s CPU 38.68s WALL ( 1203 calls) add_vuspsi : 15.64s CPU 16.33s WALL ( 1203 calls) General routines calbec : 29.86s CPU 30.14s WALL ( 1441 calls) fft : 1.21s CPU 2.53s WALL ( 449 calls) ffts : 0.06s CPU 0.06s WALL ( 116 calls) fftw : 108.56s CPU 108.76s WALL ( 372724 calls) interpolate : 0.23s CPU 0.46s WALL ( 116 calls) Parallel routines fft_scatter : 60.94s CPU 61.32s WALL ( 373289 calls) PWSCF : 6m53.75s CPU 8m 9.21s WALL This run was terminated on: 15:56:19 12Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=