Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:56: 6 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 28 8 2799 1185 171 Max 51 29 9 2808 1209 177 Sum 3665 2075 577 202047 86135 12625 bravais-lattice index = 14 lattice parameter (alat) = 10.8977 a.u. unit-cell volume = 2042.1494 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 10.897672 celldm(2)= 1.195290 celldm(3)= 1.334328 celldm(4)= 0.145548 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 1.195290 0.000000 ) a(3) = ( 0.000000 0.194208 1.320119 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.836617 -0.123078 ) b(3) = ( 0.000000 0.000000 0.757508 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 4 for Zn read from file: /users/gautes/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 PseudoPot. # 5 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) B 3.00 10.81100 B( 1.00) Zn 12.00 65.40900 Zn( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( -0.5000000 ) ( 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2525026), wk = 0.0555556 k( 3) = ( 0.0000000 0.2788723 -0.0410261), wk = 0.0555556 k( 4) = ( 0.0000000 0.2788723 0.2114765), wk = 0.0555556 k( 5) = ( 0.0000000 0.2788723 -0.2935287), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2525026), wk = 0.1111111 k( 8) = ( 0.2500000 0.2788723 -0.0410261), wk = 0.1111111 k( 9) = ( 0.2500000 0.2788723 0.2114765), wk = 0.1111111 k( 10) = ( 0.2500000 0.2788723 -0.2935287), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2525026), wk = 0.0555556 k( 13) = ( -0.5000000 0.2788723 -0.0410261), wk = 0.0555556 k( 14) = ( -0.5000000 0.2788723 0.2114765), wk = 0.0555556 k( 15) = ( -0.5000000 0.2788723 -0.2935287), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 202047 G-vectors FFT dimensions: ( 64, 75, 90) Smooth grid: 86135 G-vectors FFT dimensions: ( 48, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 322, 100) NL pseudopotentials 0.78 Mb ( 161, 316) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 2807) G-vector shells 0.02 Mb ( 2663) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 322, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.96 Mb ( 316, 2, 100) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 83.95483, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 85.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 15.1 secs total energy = -574.70545511 Ry Harris-Foulkes estimate = -576.04457195 Ry estimated scf accuracy < 2.00612758 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.2 secs total energy = -575.16257008 Ry Harris-Foulkes estimate = -575.50899614 Ry estimated scf accuracy < 0.59471273 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 3.4 total cpu time spent up to now is 29.6 secs total energy = -575.30747439 Ry Harris-Foulkes estimate = -575.32864193 Ry estimated scf accuracy < 0.03769429 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 4.9 total cpu time spent up to now is 38.3 secs total energy = -575.31731167 Ry Harris-Foulkes estimate = -575.32080489 Ry estimated scf accuracy < 0.00693273 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-06, avg # of iterations = 4.9 total cpu time spent up to now is 47.1 secs total energy = -575.31890939 Ry Harris-Foulkes estimate = -575.31931872 Ry estimated scf accuracy < 0.00078947 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-07, avg # of iterations = 5.1 total cpu time spent up to now is 56.0 secs total energy = -575.31910881 Ry Harris-Foulkes estimate = -575.31910971 Ry estimated scf accuracy < 0.00002869 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 2.1 total cpu time spent up to now is 63.5 secs total energy = -575.31911548 Ry Harris-Foulkes estimate = -575.31911593 Ry estimated scf accuracy < 0.00000325 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs total energy = -575.31911612 Ry Harris-Foulkes estimate = -575.31911618 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.0 total cpu time spent up to now is 77.2 secs total energy = -575.31911618 Ry Harris-Foulkes estimate = -575.31911618 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 2.9 total cpu time spent up to now is 84.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10793 PWs) bands (ev): -27.4304 -27.4304 -27.4281 -27.4281 -12.9606 -12.9606 -12.7286 -12.7286 -12.5866 -12.5866 -12.4033 -12.4033 -11.0993 -11.0993 -11.0889 -11.0889 -10.8453 -10.8453 -10.8339 -10.8339 -10.8264 -10.8264 -10.8127 -10.8127 -7.2413 -7.2413 -7.1932 -7.1932 -4.6977 -4.6977 -4.6934 -4.6934 -4.5979 -4.5979 -4.5567 -4.5567 -4.3857 -4.3857 -4.3183 -4.3183 -4.2369 -4.2369 -4.1670 -4.1670 -4.1622 -4.1622 -4.0962 -4.0962 -2.8967 -2.8967 -2.6154 -2.6154 -2.5210 -2.5210 -1.7271 -1.7271 -1.7118 -1.7118 -1.6484 -1.6484 -1.1912 -1.1912 -0.9121 -0.9121 -0.7012 -0.7012 -0.6178 -0.6178 -0.5687 -0.5687 -0.4407 -0.4407 -0.3718 -0.3718 -0.1785 -0.1785 -0.0252 -0.0252 0.0703 0.0703 0.3341 0.3341 0.3879 0.3879 5.3201 5.3201 5.5275 5.5275 7.1946 7.1946 7.6398 7.6398 7.8498 7.8498 7.9422 7.9422 8.2015 8.2015 8.3906 8.3906 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 0.0000 0.0000 0.0000 0.0000 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 0.2525 ( 10740 PWs) bands (ev): -27.4298 -27.4298 -27.4286 -27.4286 -12.9596 -12.9596 -12.7302 -12.7302 -12.5873 -12.5873 -12.4044 -12.4044 -11.0978 -11.0978 -11.0892 -11.0892 -10.8473 -10.8473 -10.8359 -10.8359 -10.8177 -10.8177 -10.8116 -10.8116 -7.3057 -7.3057 -7.1463 -7.1463 -4.7080 -4.7080 -4.6839 -4.6839 -4.6029 -4.6029 -4.5668 -4.5668 -4.3846 -4.3846 -4.3337 -4.3337 -4.2360 -4.2360 -4.1951 -4.1951 -4.1260 -4.1260 -4.0939 -4.0939 -2.8297 -2.8297 -2.5658 -2.5658 -2.4495 -2.4495 -1.8262 -1.8262 -1.7410 -1.7410 -1.5950 -1.5950 -1.1300 -1.1300 -0.7910 -0.7910 -0.7071 -0.7071 -0.6383 -0.6383 -0.5335 -0.5335 -0.4128 -0.4128 -0.3616 -0.3616 -0.1477 -0.1477 -0.1131 -0.1131 -0.0934 -0.0934 0.1022 0.1022 0.3302 0.3302 5.6912 5.6912 5.7989 5.7989 7.0939 7.0939 7.4933 7.4933 7.7791 7.7791 7.9430 7.9430 8.2922 8.2922 8.3567 8.3567 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 0.0000 0.0000 0.0000 0.0000 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 0.2789-0.0410 ( 10773 PWs) bands (ev): -27.4304 -27.4304 -27.4281 -27.4281 -12.9388 -12.9388 -12.7780 -12.7780 -12.5640 -12.5640 -12.4097 -12.4097 -11.0949 -11.0949 -11.0855 -11.0855 -10.8442 -10.8442 -10.8321 -10.8321 -10.8174 -10.8174 -10.8071 -10.8071 -7.2481 -7.2481 -7.2239 -7.2239 -4.7013 -4.7013 -4.6895 -4.6895 -4.6084 -4.6084 -4.5803 -4.5803 -4.3863 -4.3863 -4.3219 -4.3219 -4.2356 -4.2356 -4.1787 -4.1787 -4.1495 -4.1495 -4.0861 -4.0861 -2.8213 -2.8213 -2.6030 -2.6030 -2.4130 -2.4130 -1.8545 -1.8545 -1.6714 -1.6714 -1.5633 -1.5633 -1.2203 -1.2203 -0.9932 -0.9932 -0.6802 -0.6802 -0.5726 -0.5726 -0.4379 -0.4379 -0.3762 -0.3762 -0.3346 -0.3346 -0.2135 -0.2135 -0.1252 -0.1252 -0.0548 -0.0548 0.1919 0.1919 0.3462 0.3462 5.7613 5.7613 5.7775 5.7775 6.9926 6.9926 7.5225 7.5225 7.5387 7.5387 7.5939 7.5939 8.0242 8.0242 8.7147 8.7148 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 0.0000 0.0000 0.0000 0.0000 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 0.2789 0.2115 ( 10763 PWs) bands (ev): -27.4298 -27.4298 -27.4286 -27.4286 -12.9367 -12.9367 -12.7790 -12.7790 -12.5653 -12.5653 -12.4113 -12.4113 -11.0949 -11.0949 -11.0850 -11.0850 -10.8466 -10.8466 -10.8316 -10.8316 -10.8116 -10.8116 -10.8074 -10.8074 -7.3079 -7.3079 -7.1796 -7.1796 -4.7097 -4.7097 -4.6815 -4.6815 -4.6131 -4.6131 -4.5845 -4.5845 -4.3864 -4.3864 -4.3367 -4.3367 -4.2356 -4.2356 -4.1919 -4.1919 -4.1181 -4.1181 -4.0723 -4.0723 -2.6551 -2.6551 -2.5548 -2.5548 -2.3456 -2.3456 -2.0023 -2.0023 -1.7575 -1.7575 -1.7250 -1.7250 -1.0180 -1.0180 -0.8960 -0.8960 -0.6556 -0.6556 -0.6239 -0.6239 -0.4710 -0.4710 -0.4171 -0.4171 -0.3855 -0.3855 -0.1807 -0.1807 -0.1232 -0.1232 -0.0658 -0.0658 0.0147 0.0147 0.3341 0.3341 5.8894 5.8894 5.9750 5.9750 7.0725 7.0725 7.4201 7.4201 7.7693 7.7693 8.0147 8.0147 8.2506 8.2506 8.6029 8.6030 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 0.0000 0.0000 0.0000 0.0000 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 0.2789-0.2935 ( 10749 PWs) bands (ev): -27.4298 -27.4298 -27.4286 -27.4286 -12.9366 -12.9366 -12.7803 -12.7803 -12.5646 -12.5646 -12.4111 -12.4111 -11.0947 -11.0947 -11.0849 -11.0849 -10.8460 -10.8460 -10.8320 -10.8320 -10.8122 -10.8122 -10.8059 -10.8059 -7.3161 -7.3161 -7.1730 -7.1730 -4.7091 -4.7091 -4.6821 -4.6821 -4.6125 -4.6125 -4.5871 -4.5871 -4.3873 -4.3873 -4.3365 -4.3365 -4.2369 -4.2369 -4.1984 -4.1984 -4.1152 -4.1152 -4.0816 -4.0816 -2.7102 -2.7102 -2.5531 -2.5531 -2.3048 -2.3048 -1.7908 -1.7908 -1.7553 -1.7553 -1.7062 -1.7062 -1.1989 -1.1989 -0.9259 -0.9259 -0.7461 -0.7461 -0.6751 -0.6751 -0.5079 -0.5079 -0.4265 -0.4265 -0.3457 -0.3457 -0.2277 -0.2277 -0.0694 -0.0694 -0.0298 -0.0298 0.1493 0.1493 0.3260 0.3260 5.8881 5.8881 5.9551 5.9551 7.2124 7.2124 7.4272 7.4272 7.4953 7.4953 7.7376 7.7376 8.2550 8.2550 8.6336 8.6336 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 10750 PWs) bands (ev): -27.4300 -27.4300 -27.4283 -27.4283 -12.9148 -12.9148 -12.7549 -12.7549 -12.5829 -12.5829 -12.4488 -12.4488 -11.1004 -11.1004 -11.0767 -11.0767 -10.8506 -10.8506 -10.8358 -10.8358 -10.8092 -10.8092 -10.7901 -10.7901 -7.2489 -7.2489 -7.2223 -7.2223 -4.7164 -4.7164 -4.7088 -4.7088 -4.5936 -4.5936 -4.5667 -4.5667 -4.3885 -4.3885 -4.3450 -4.3450 -4.2391 -4.2391 -4.1726 -4.1726 -4.1684 -4.1684 -4.1460 -4.1460 -3.1258 -3.1258 -2.8871 -2.8871 -2.0591 -2.0591 -1.7555 -1.7555 -1.6208 -1.6208 -1.2246 -1.2246 -1.1523 -1.1523 -1.0598 -1.0598 -0.8226 -0.8226 -0.7730 -0.7730 -0.5940 -0.5940 -0.4345 -0.4345 -0.1617 -0.1617 -0.0966 -0.0966 0.1058 0.1058 0.1314 0.1314 0.2114 0.2114 0.3295 0.3295 5.7362 5.7362 5.7446 5.7446 6.7990 6.7990 7.2947 7.2947 7.8614 7.8614 8.0829 8.0830 8.2297 8.2297 8.4245 8.4245 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2525 ( 10745 PWs) bands (ev): -27.4295 -27.4295 -27.4287 -27.4287 -12.9144 -12.9144 -12.7564 -12.7564 -12.5835 -12.5835 -12.4497 -12.4497 -11.0984 -11.0984 -11.0747 -11.0747 -10.8461 -10.8461 -10.8327 -10.8327 -10.8106 -10.8106 -10.7933 -10.7933 -7.3045 -7.3045 -7.1876 -7.1876 -4.7252 -4.7252 -4.7051 -4.7051 -4.5995 -4.5995 -4.5726 -4.5726 -4.3884 -4.3884 -4.3544 -4.3544 -4.2422 -4.2422 -4.1931 -4.1931 -4.1612 -4.1612 -4.1266 -4.1266 -3.0709 -3.0709 -2.7985 -2.7985 -2.0003 -2.0003 -1.7947 -1.7947 -1.5705 -1.5705 -1.3401 -1.3401 -1.1398 -1.1398 -0.9585 -0.9585 -0.7389 -0.7389 -0.6984 -0.6984 -0.6143 -0.6143 -0.5073 -0.5073 -0.2238 -0.2238 -0.1772 -0.1772 -0.0107 -0.0107 0.0664 0.0664 0.1329 0.1329 0.3201 0.3201 5.9627 5.9627 6.0198 6.0198 6.9455 6.9455 7.4447 7.4447 7.6236 7.6236 7.9057 7.9057 8.2622 8.2622 8.3234 8.3234 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2789-0.0410 ( 10768 PWs) bands (ev): -27.4300 -27.4300 -27.4283 -27.4283 -12.8933 -12.8933 -12.7850 -12.7850 -12.5778 -12.5778 -12.4576 -12.4576 -11.0954 -11.0954 -11.0733 -11.0733 -10.8464 -10.8464 -10.8291 -10.8291 -10.8071 -10.8071 -10.7868 -10.7868 -7.2595 -7.2595 -7.2472 -7.2472 -4.7186 -4.7186 -4.7071 -4.7071 -4.6081 -4.6081 -4.5868 -4.5868 -4.3903 -4.3903 -4.3452 -4.3452 -4.2416 -4.2416 -4.1852 -4.1852 -4.1642 -4.1642 -4.1379 -4.1379 -3.0531 -3.0531 -2.7935 -2.7935 -2.0249 -2.0249 -1.7798 -1.7798 -1.5671 -1.5671 -1.3775 -1.3775 -1.1190 -1.1190 -1.0534 -1.0534 -0.8699 -0.8699 -0.7280 -0.7280 -0.4429 -0.4429 -0.3637 -0.3637 -0.1988 -0.1988 -0.0927 -0.0927 -0.0331 -0.0331 0.0433 0.0433 0.1753 0.1753 0.2691 0.2691 5.9745 5.9745 6.0148 6.0148 6.9828 6.9828 7.2658 7.2658 7.3387 7.3387 7.6196 7.6196 8.2939 8.2939 8.4299 8.4299 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2789 0.2115 ( 10747 PWs) bands (ev): -27.4295 -27.4295 -27.4287 -27.4287 -12.8921 -12.8921 -12.7860 -12.7860 -12.5788 -12.5788 -12.4586 -12.4586 -11.0939 -11.0939 -11.0713 -11.0713 -10.8426 -10.8426 -10.8258 -10.8258 -10.8093 -10.8093 -10.7908 -10.7908 -7.3097 -7.3097 -7.2149 -7.2149 -4.7267 -4.7267 -4.7038 -4.7038 -4.6128 -4.6128 -4.5880 -4.5880 -4.3919 -4.3919 -4.3542 -4.3542 -4.2454 -4.2454 -4.1934 -4.1934 -4.1524 -4.1524 -4.1136 -4.1136 -2.9333 -2.9333 -2.7138 -2.7138 -1.9580 -1.9580 -1.9284 -1.9284 -1.7058 -1.7058 -1.4095 -1.4095 -1.0330 -1.0330 -0.9471 -0.9471 -0.8369 -0.8369 -0.6608 -0.6608 -0.5158 -0.5158 -0.4362 -0.4362 -0.2365 -0.2365 -0.1876 -0.1876 -0.0915 -0.0915 0.0437 0.0437 0.1140 0.1140 0.3135 0.3135 6.1207 6.1207 6.1841 6.1841 7.0229 7.0229 7.2190 7.2190 7.6282 7.6282 7.8298 7.8298 8.1808 8.1808 8.3321 8.3321 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2789-0.2935 ( 10763 PWs) bands (ev): -27.4296 -27.4296 -27.4287 -27.4287 -12.8919 -12.8919 -12.7871 -12.7871 -12.5784 -12.5784 -12.4585 -12.4585 -11.0938 -11.0938 -11.0710 -11.0710 -10.8427 -10.8427 -10.8253 -10.8253 -10.8093 -10.8093 -10.7902 -10.7902 -7.3163 -7.3163 -7.2104 -7.2104 -4.7264 -4.7264 -4.7044 -4.7044 -4.6121 -4.6121 -4.5904 -4.5904 -4.3919 -4.3919 -4.3543 -4.3543 -4.2484 -4.2484 -4.1986 -4.1986 -4.1539 -4.1539 -4.1178 -4.1178 -2.9693 -2.9693 -2.6782 -2.6782 -1.9474 -1.9474 -1.7384 -1.7384 -1.7094 -1.7094 -1.4439 -1.4439 -1.0684 -1.0684 -1.0105 -1.0105 -0.8706 -0.8706 -0.7184 -0.7184 -0.6726 -0.6726 -0.4704 -0.4704 -0.2031 -0.2031 -0.1201 -0.1201 -0.0370 -0.0370 0.1097 0.1097 0.1505 0.1505 0.3036 0.3036 6.0794 6.0794 6.1132 6.1132 7.2615 7.2615 7.3832 7.3832 7.4422 7.4422 7.5602 7.5602 8.2388 8.2388 8.4840 8.4841 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 0.0000 0.0000 0.0000 0.0000 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 ( 10752 PWs) bands (ev): -27.4291 -27.4291 -27.4291 -27.4291 -12.8237 -12.8237 -12.8237 -12.8237 -12.5378 -12.5378 -12.5378 -12.5378 -11.0842 -11.0842 -11.0842 -11.0842 -10.8437 -10.8437 -10.8437 -10.8437 -10.7823 -10.7823 -10.7823 -10.7823 -7.2541 -7.2541 -7.2541 -7.2541 -4.7303 -4.7303 -4.7303 -4.7303 -4.5831 -4.5831 -4.5831 -4.5831 -4.3852 -4.3852 -4.3852 -4.3852 -4.2215 -4.2215 -4.2215 -4.2215 -4.1662 -4.1662 -4.1662 -4.1662 -3.1429 -3.1429 -3.1429 -3.1429 -1.7067 -1.7067 -1.7067 -1.7067 -1.3282 -1.3282 -1.3282 -1.3282 -1.1426 -1.1426 -1.1426 -1.1426 -0.8868 -0.8868 -0.8868 -0.8868 -0.5109 -0.5109 -0.5109 -0.5109 -0.0049 -0.0049 -0.0049 -0.0049 0.1787 0.1787 0.1787 0.1787 0.2374 0.2374 0.2374 0.2374 6.1493 6.1493 6.1493 6.1493 6.6678 6.6678 6.6678 6.6678 8.0508 8.0508 8.0508 8.0508 8.2498 8.2498 8.2499 8.2499 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 0.0000 0.0000 0.0000 0.0000 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 0.2525 ( 10750 PWs) bands (ev): -27.4291 -27.4291 -27.4291 -27.4291 -12.8246 -12.8246 -12.8246 -12.8246 -12.5382 -12.5382 -12.5382 -12.5382 -11.0812 -11.0812 -11.0807 -11.0807 -10.8377 -10.8377 -10.8359 -10.8359 -10.7894 -10.7894 -10.7881 -10.7881 -7.2667 -7.2667 -7.2664 -7.2664 -4.7356 -4.7356 -4.7333 -4.7333 -4.5891 -4.5891 -4.5863 -4.5863 -4.3910 -4.3910 -4.3857 -4.3857 -4.2309 -4.2309 -4.2257 -4.2257 -4.1642 -4.1642 -4.1578 -4.1578 -3.0573 -3.0573 -3.0570 -3.0570 -1.6866 -1.6866 -1.6739 -1.6739 -1.4173 -1.4173 -1.4000 -1.4000 -1.1285 -1.1285 -1.1269 -1.1269 -0.7584 -0.7584 -0.7516 -0.7516 -0.5531 -0.5531 -0.5485 -0.5485 -0.1104 -0.1104 -0.1065 -0.1065 0.1029 0.1029 0.1220 0.1220 0.2037 0.2037 0.2153 0.2153 6.4240 6.4240 6.4253 6.4253 6.8547 6.8547 6.8552 6.8552 7.6692 7.6692 7.6705 7.6705 8.1379 8.1379 8.1399 8.1399 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 0.0000 0.0000 0.0000 0.0000 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 0.2789-0.0410 ( 10760 PWs) bands (ev): -27.4290 -27.4290 -27.4290 -27.4290 -12.8173 -12.8173 -12.8171 -12.8171 -12.5509 -12.5509 -12.5508 -12.5508 -11.0810 -11.0810 -11.0783 -11.0783 -10.8388 -10.8388 -10.8362 -10.8362 -10.7808 -10.7808 -10.7807 -10.7807 -7.2706 -7.2706 -7.2702 -7.2702 -4.7333 -4.7333 -4.7286 -4.7286 -4.6046 -4.6046 -4.5964 -4.5964 -4.3887 -4.3887 -4.3850 -4.3850 -4.2282 -4.2282 -4.2225 -4.2225 -4.1745 -4.1745 -4.1604 -4.1604 -3.0565 -3.0565 -3.0536 -3.0536 -1.6866 -1.6866 -1.6764 -1.6764 -1.4854 -1.4854 -1.4737 -1.4737 -1.0837 -1.0837 -1.0800 -1.0800 -0.7850 -0.7850 -0.7837 -0.7837 -0.4176 -0.4176 -0.4127 -0.4127 -0.0641 -0.0641 -0.0519 -0.0519 0.0359 0.0359 0.0617 0.0617 0.1881 0.1881 0.2011 0.2011 6.4060 6.4060 6.4098 6.4098 6.8888 6.8888 6.8908 6.8908 7.4157 7.4157 7.4192 7.4192 7.8914 7.8915 7.8943 7.8943 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 0.0000 0.0000 0.0000 0.0000 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 0.2789 0.2115 ( 10788 PWs) bands (ev): -27.4291 -27.4291 -27.4291 -27.4291 -12.8178 -12.8178 -12.8175 -12.8175 -12.5512 -12.5512 -12.5511 -12.5511 -11.0782 -11.0782 -11.0752 -11.0752 -10.8331 -10.8331 -10.8289 -10.8289 -10.7888 -10.7888 -10.7876 -10.7876 -7.2812 -7.2812 -7.2805 -7.2805 -4.7385 -4.7385 -4.7319 -4.7319 -4.6073 -4.6073 -4.5973 -4.5973 -4.3948 -4.3948 -4.3875 -4.3875 -4.2355 -4.2355 -4.2273 -4.2273 -4.1612 -4.1612 -4.1417 -4.1417 -2.9538 -2.9538 -2.9513 -2.9513 -1.7625 -1.7625 -1.7563 -1.7563 -1.5040 -1.5040 -1.4984 -1.4984 -1.0384 -1.0384 -1.0338 -1.0338 -0.7751 -0.7751 -0.7739 -0.7739 -0.4355 -0.4355 -0.4348 -0.4348 -0.1723 -0.1723 -0.1687 -0.1687 0.0658 0.0658 0.0769 0.0769 0.1986 0.1986 0.2000 0.2000 6.4941 6.4941 6.4978 6.4978 6.9379 6.9379 6.9380 6.9380 7.5192 7.5192 7.5222 7.5222 8.0360 8.0360 8.0390 8.0390 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 0.0000 0.0000 0.0000 0.0000 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 0.2789-0.2935 ( 10758 PWs) bands (ev): -27.4290 -27.4290 -27.4290 -27.4290 -12.8180 -12.8180 -12.8178 -12.8178 -12.5512 -12.5512 -12.5512 -12.5512 -11.0775 -11.0775 -11.0753 -11.0753 -10.8317 -10.8317 -10.8300 -10.8300 -10.7880 -10.7880 -10.7875 -10.7875 -7.2822 -7.2822 -7.2820 -7.2820 -4.7368 -4.7368 -4.7338 -4.7338 -4.6038 -4.6038 -4.6022 -4.6022 -4.3922 -4.3922 -4.3896 -4.3896 -4.2358 -4.2358 -4.2348 -4.2348 -4.1572 -4.1572 -4.1527 -4.1527 -2.9479 -2.9479 -2.9447 -2.9447 -1.6926 -1.6926 -1.6896 -1.6896 -1.5173 -1.5173 -1.5095 -1.5095 -1.0663 -1.0663 -1.0648 -1.0648 -0.7478 -0.7478 -0.7471 -0.7471 -0.6016 -0.6016 -0.5959 -0.5959 -0.0851 -0.0851 -0.0847 -0.0847 0.1068 0.1068 0.1105 0.1105 0.1883 0.1883 0.1944 0.1944 6.4973 6.4973 6.5002 6.5002 7.0193 7.0193 7.0194 7.0194 7.4649 7.4649 7.4698 7.4698 7.9122 7.9122 7.9162 7.9162 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 0.0000 0.0000 0.0000 0.0000 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 4.2170 ev ! total energy = -575.31911618 Ry Harris-Foulkes estimate = -575.31911618 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.61075092 Ry hartree contribution = 222.89732660 Ry xc contribution = -172.58678699 Ry ewald contribution = -272.01890487 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KZnBxH2Clx2.save init_run : 3.19s CPU 3.33s WALL ( 1 calls) electrons : 76.34s CPU 77.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.43s CPU 2.50s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 64.22s CPU 64.90s WALL ( 10 calls) sum_band : 9.98s CPU 10.13s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.06s CPU 2.09s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 315 calls) cegterg : 62.22s CPU 62.83s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.48s WALL ( 150 calls) addusdens : 1.44s CPU 1.45s WALL ( 10 calls) Called by *egterg: h_psi : 38.48s CPU 38.96s WALL ( 678 calls) s_psi : 2.86s CPU 2.94s WALL ( 678 calls) g_psi : 0.04s CPU 0.05s WALL ( 513 calls) cdiaghg : 17.19s CPU 17.30s WALL ( 663 calls) cegterg:over : 2.40s CPU 2.40s WALL ( 513 calls) cegterg:upda : 1.53s CPU 1.48s WALL ( 513 calls) cegterg:last : 0.58s CPU 0.58s WALL ( 150 calls) cdiaghg:chol : 0.64s CPU 0.66s WALL ( 663 calls) cdiaghg:inve : 0.50s CPU 0.49s WALL ( 663 calls) cdiaghg:para : 1.03s CPU 1.07s WALL ( 1326 calls) Called by h_psi: h_psi:vloc : 32.16s CPU 32.62s WALL ( 678 calls) h_psi:vnl : 6.26s CPU 6.26s WALL ( 678 calls) add_vuspsi : 3.31s CPU 3.31s WALL ( 678 calls) General routines calbec : 3.97s CPU 4.00s WALL ( 828 calls) fft : 0.27s CPU 0.28s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 36.15s CPU 36.67s WALL ( 198708 calls) interpolate : 0.10s CPU 0.10s WALL ( 84 calls) Parallel routines fft_scatter : 26.81s CPU 27.37s WALL ( 199117 calls) PWSCF : 1m27.05s CPU 1m30.59s WALL This run was terminated on: 23:57:36 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=