Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:59 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 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 41 36 10 1475 1238 181 Max 43 37 11 1478 1254 184 Sum 2955 2639 729 106313 89665 13127 bravais-lattice index = 14 lattice parameter (alat) = 13.9972 a.u. unit-cell volume = 1877.3334 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 224.0000 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)= 13.997200 celldm(2)= 0.844606 celldm(3)= 0.858782 celldm(4)= 0.330514 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 0.844606 0.000000 ) a(3) = ( 0.000000 0.283840 0.810519 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.183983 -0.414625 ) b(3) = ( 0.000000 0.000000 1.233777 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 Zr 4.00 91.22400 Zr( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4223032 ) ( 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 =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4223032 ) ( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3084442), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.6168883), wk = 0.0208333 k( 4) = ( 0.0000000 0.2959958 -0.1036563), wk = 0.0416667 k( 5) = ( 0.0000000 0.2959958 0.2047879), wk = 0.0416667 k( 6) = ( 0.0000000 0.2959958 -0.7205446), wk = 0.0416667 k( 7) = ( 0.0000000 0.2959958 -0.4121004), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5919917 0.2073125), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5919917 0.5157567), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5919917 -0.4095758), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.3084442), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.6168883), wk = 0.0416667 k( 14) = ( 0.3333333 0.2959958 -0.1036563), wk = 0.0833333 k( 15) = ( 0.3333333 0.2959958 0.2047879), wk = 0.0833333 k( 16) = ( 0.3333333 0.2959958 -0.7205446), wk = 0.0833333 k( 17) = ( 0.3333333 0.2959958 -0.4121004), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5919917 0.2073125), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5919917 0.5157567), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5919917 -0.4095758), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 106313 G-vectors FFT dimensions: ( 72, 60, 60) Smooth grid: 89665 G-vectors FFT dimensions: ( 64, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 336, 76) NL pseudopotentials 0.78 Mb ( 168, 304) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1478) G-vector shells 0.01 Mb ( 1398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 336, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.71 Mb ( 304, 2, 76) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99562, renormalised to 64.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.3 secs total energy = -297.39175241 Ry Harris-Foulkes estimate = -297.74791806 Ry estimated scf accuracy < 0.50654658 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 3.3 total cpu time spent up to now is 34.5 secs total energy = -297.15878151 Ry Harris-Foulkes estimate = -297.91182704 Ry estimated scf accuracy < 2.14551757 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 3.0 total cpu time spent up to now is 41.7 secs total energy = -297.60250122 Ry Harris-Foulkes estimate = -297.64258746 Ry estimated scf accuracy < 0.12771892 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.9 total cpu time spent up to now is 46.8 secs total energy = -297.61095136 Ry Harris-Foulkes estimate = -297.61588711 Ry estimated scf accuracy < 0.01670592 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 3.0 total cpu time spent up to now is 53.8 secs total energy = -297.61527025 Ry Harris-Foulkes estimate = -297.61548383 Ry estimated scf accuracy < 0.00054521 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-07, avg # of iterations = 3.0 total cpu time spent up to now is 60.8 secs total energy = -297.61539426 Ry Harris-Foulkes estimate = -297.61546150 Ry estimated scf accuracy < 0.00016329 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 66.6 secs total energy = -297.61542487 Ry Harris-Foulkes estimate = -297.61542732 Ry estimated scf accuracy < 0.00000581 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 3.3 total cpu time spent up to now is 73.8 secs total energy = -297.61542706 Ry Harris-Foulkes estimate = -297.61542710 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 80.8 secs total energy = -297.61542713 Ry Harris-Foulkes estimate = -297.61542715 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11227 PWs) bands (ev): -13.0836 -13.0836 -12.4863 -12.4863 -12.4400 -12.4400 -12.3852 -12.3852 -12.0395 -12.0395 -11.9119 -11.9119 -11.8748 -11.8748 -11.8626 -11.8626 -2.5954 -2.5954 -2.4200 -2.4200 -2.1406 -2.1406 -2.0061 -2.0061 -1.6186 -1.6186 -1.5522 -1.5522 -1.3987 -1.3987 -1.0799 -1.0799 -1.0752 -1.0752 -0.8757 -0.8757 -0.7927 -0.7927 -0.7702 -0.7702 -0.6335 -0.6335 -0.3548 -0.3548 -0.1263 -0.1263 -0.1210 -0.1210 0.0712 0.0712 0.1653 0.1653 0.3502 0.3502 0.4253 0.4253 0.5750 0.5750 0.6563 0.6563 0.8455 0.8455 0.8988 0.8988 4.4717 4.4717 4.4968 4.4968 4.6523 4.6523 4.8217 4.8217 4.8891 4.8891 5.0625 5.0625 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 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 0.3084 ( 11222 PWs) bands (ev): -13.0356 -13.0356 -12.4896 -12.4896 -12.4435 -12.4435 -12.4330 -12.4330 -12.0236 -12.0236 -11.9152 -11.9152 -11.9037 -11.9037 -11.8522 -11.8522 -2.5480 -2.5480 -2.2396 -2.2396 -2.0318 -2.0318 -1.9933 -1.9933 -1.7286 -1.7286 -1.6092 -1.6092 -1.4796 -1.4796 -1.1583 -1.1583 -1.1294 -1.1294 -1.0682 -1.0682 -0.8707 -0.8707 -0.5451 -0.5451 -0.3967 -0.3967 -0.2183 -0.2183 -0.0627 -0.0627 -0.0134 -0.0134 0.0271 0.0271 0.1293 0.1293 0.2163 0.2163 0.4290 0.4290 0.4593 0.4593 0.5419 0.5419 0.7726 0.7726 0.7899 0.7899 4.5096 4.5096 4.5521 4.5521 4.6251 4.6251 4.7897 4.7897 4.8317 4.8317 5.1081 5.1081 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 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 0.0000-0.6169 ( 11196 PWs) bands (ev): -12.9773 -12.9773 -12.4943 -12.4943 -12.4912 -12.4912 -12.4464 -12.4464 -11.9939 -11.9939 -11.9511 -11.9511 -11.9117 -11.9117 -11.8430 -11.8430 -2.4995 -2.4995 -2.1019 -2.1019 -2.0792 -2.0792 -1.7317 -1.7317 -1.6736 -1.6736 -1.6678 -1.6678 -1.5491 -1.5491 -1.3012 -1.3012 -1.1601 -1.1601 -1.1434 -1.1434 -1.0122 -1.0122 -0.4055 -0.4055 -0.3419 -0.3419 -0.0988 -0.0988 -0.0866 -0.0866 -0.0047 -0.0047 0.0190 0.0190 0.0507 0.0507 0.1598 0.1598 0.4494 0.4494 0.4839 0.4839 0.5192 0.5192 0.6499 0.6499 0.6708 0.6708 4.5506 4.5506 4.5562 4.5562 4.5929 4.5929 4.7430 4.7430 4.8428 4.8428 5.1416 5.1416 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 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 0.2960-0.1037 ( 11215 PWs) bands (ev): -12.9949 -12.9949 -12.5418 -12.5418 -12.4715 -12.4715 -12.4043 -12.4043 -12.0184 -12.0184 -11.9129 -11.9129 -11.8834 -11.8834 -11.8728 -11.8728 -2.3822 -2.3822 -2.2978 -2.2978 -2.1008 -2.1008 -2.0571 -2.0571 -1.7958 -1.7958 -1.7275 -1.7275 -1.4913 -1.4913 -1.0733 -1.0733 -1.0500 -1.0500 -0.8617 -0.8617 -0.6869 -0.6869 -0.5405 -0.5405 -0.4900 -0.4900 -0.2459 -0.2459 -0.2127 -0.2127 -0.1346 -0.1346 -0.0958 -0.0958 0.0263 0.0263 0.3372 0.3372 0.3757 0.3757 0.5399 0.5399 0.6685 0.6685 0.7732 0.7732 0.8024 0.8024 4.5175 4.5175 4.6050 4.6050 4.6285 4.6285 4.7361 4.7361 4.8662 4.8662 5.0769 5.0769 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 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 0.2960 0.2048 ( 11216 PWs) bands (ev): -12.9743 -12.9743 -12.5105 -12.5105 -12.4958 -12.4958 -12.4280 -12.4280 -12.0160 -12.0160 -11.9349 -11.9349 -11.8763 -11.8763 -11.8678 -11.8678 -2.4689 -2.4689 -2.3251 -2.3251 -2.0933 -2.0933 -1.9399 -1.9399 -1.8179 -1.8179 -1.7833 -1.7833 -1.4763 -1.4763 -1.0840 -1.0840 -1.0300 -1.0300 -1.0203 -1.0203 -0.7947 -0.7947 -0.4313 -0.4313 -0.3190 -0.3190 -0.2178 -0.2178 -0.2061 -0.2061 -0.0727 -0.0727 -0.0023 -0.0023 0.1205 0.1205 0.2370 0.2370 0.3219 0.3219 0.5083 0.5083 0.6176 0.6176 0.8259 0.8259 0.8766 0.8766 4.4729 4.4729 4.5850 4.5850 4.6226 4.6226 4.6801 4.6801 4.8155 4.8155 5.0223 5.0223 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 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 0.2960-0.7205 ( 11192 PWs) bands (ev): -12.9046 -12.9046 -12.5372 -12.5372 -12.4913 -12.4913 -12.4818 -12.4818 -11.9873 -11.9873 -11.9464 -11.9464 -11.9288 -11.9288 -11.8388 -11.8388 -2.4427 -2.4427 -2.1471 -2.1471 -2.0292 -2.0292 -1.9908 -1.9908 -1.9231 -1.9231 -1.5478 -1.5478 -1.5214 -1.5214 -1.3460 -1.3460 -1.0164 -1.0164 -0.9146 -0.9146 -0.8364 -0.8364 -0.4135 -0.4135 -0.2634 -0.2634 -0.2250 -0.2250 -0.1613 -0.1613 -0.1451 -0.1451 0.0401 0.0401 0.0792 0.0792 0.2114 0.2114 0.3497 0.3497 0.4494 0.4494 0.5677 0.5677 0.7455 0.7455 0.7604 0.7604 4.4876 4.4876 4.5383 4.5383 4.6360 4.6360 4.7585 4.7585 4.8039 4.8039 5.0418 5.0418 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 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 0.2960-0.4121 ( 11204 PWs) bands (ev): -12.9321 -12.9321 -12.5564 -12.5564 -12.4696 -12.4696 -12.4596 -12.4596 -11.9947 -11.9947 -11.9354 -11.9354 -11.9198 -11.9198 -11.8450 -11.8450 -2.3406 -2.3406 -2.1559 -2.1559 -2.0441 -2.0441 -2.0085 -2.0085 -1.8333 -1.8333 -1.6853 -1.6853 -1.5096 -1.5096 -1.3013 -1.3013 -1.0922 -1.0922 -0.9135 -0.9135 -0.6707 -0.6707 -0.4084 -0.4084 -0.3560 -0.3560 -0.2877 -0.2877 -0.2164 -0.2164 -0.1557 -0.1557 -0.0189 -0.0189 0.1012 0.1012 0.2975 0.2975 0.3296 0.3296 0.4862 0.4862 0.5363 0.5363 0.6720 0.6720 0.7058 0.7058 4.5419 4.5419 4.5553 4.5553 4.6068 4.6068 4.8124 4.8124 4.8795 4.8795 5.0974 5.0974 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 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 = 0.0000-0.5920 0.2073 ( 11218 PWs) bands (ev): -12.7730 -12.7730 -12.7730 -12.7730 -12.4419 -12.4419 -12.4419 -12.4419 -11.9677 -11.9677 -11.9677 -11.9677 -11.8754 -11.8754 -11.8754 -11.8754 -2.3156 -2.3156 -2.3156 -2.3156 -1.9327 -1.9327 -1.9327 -1.9327 -1.7760 -1.7760 -1.7760 -1.7760 -1.2415 -1.2415 -1.2415 -1.2415 -1.0784 -1.0784 -1.0784 -1.0784 -0.7872 -0.7872 -0.7872 -0.7872 -0.3346 -0.3346 -0.3346 -0.3346 -0.1488 -0.1488 -0.1488 -0.1488 0.0682 0.0682 0.0682 0.0682 0.3238 0.3238 0.3238 0.3238 0.5820 0.5820 0.5820 0.5820 0.7262 0.7262 0.7262 0.7262 4.5019 4.5019 4.5019 4.5019 4.7315 4.7315 4.7315 4.7315 4.9865 4.9865 4.9865 4.9865 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 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 = 0.0000-0.5920 0.5158 ( 11201 PWs) bands (ev): -12.7782 -12.7782 -12.7164 -12.7164 -12.4860 -12.4860 -12.4456 -12.4456 -11.9833 -11.9833 -11.9362 -11.9362 -11.9271 -11.9271 -11.8468 -11.8468 -2.3960 -2.3960 -2.3015 -2.3015 -2.0950 -2.0950 -1.9848 -1.9848 -1.6674 -1.6674 -1.5344 -1.5344 -1.3653 -1.3653 -1.2590 -1.2590 -1.1619 -1.1619 -1.1414 -1.1414 -0.7775 -0.7775 -0.5989 -0.5989 -0.3396 -0.3396 -0.2190 -0.2190 -0.1223 -0.1223 -0.1052 -0.1052 0.0528 0.0528 0.0863 0.0863 0.2510 0.2510 0.4112 0.4112 0.4256 0.4256 0.5871 0.5871 0.7494 0.7494 0.8090 0.8090 4.4243 4.4243 4.5171 4.5171 4.6956 4.6956 4.7465 4.7465 4.8919 4.8919 4.9819 4.9819 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 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 = 0.0000-0.5920-0.4096 ( 11188 PWs) bands (ev): -12.7226 -12.7226 -12.7226 -12.7226 -12.4886 -12.4886 -12.4886 -12.4886 -11.9750 -11.9750 -11.9750 -11.9750 -11.8753 -11.8753 -11.8753 -11.8753 -2.3713 -2.3713 -2.3713 -2.3713 -2.1372 -2.1372 -2.1372 -2.1372 -1.4703 -1.4703 -1.4703 -1.4703 -1.3503 -1.3503 -1.3503 -1.3503 -1.0788 -1.0788 -1.0788 -1.0788 -0.8162 -0.8162 -0.8162 -0.8162 -0.1875 -0.1875 -0.1875 -0.1875 -0.0847 -0.0847 -0.0847 -0.0847 0.0865 0.0865 0.0865 0.0865 0.3528 0.3528 0.3528 0.3528 0.4309 0.4309 0.4309 0.4309 0.8493 0.8493 0.8493 0.8493 4.4508 4.4508 4.4508 4.4508 4.6813 4.6813 4.6813 4.6813 4.8998 4.8998 4.8998 4.8998 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 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 = 0.3333-0.0000-0.0000 ( 11226 PWs) bands (ev): -13.0634 -13.0634 -12.4875 -12.4875 -12.4431 -12.4431 -12.3868 -12.3868 -12.1227 -12.1227 -11.8735 -11.8735 -11.8614 -11.8614 -11.8498 -11.8498 -2.5497 -2.5497 -2.3561 -2.3561 -2.0406 -2.0406 -1.9999 -1.9999 -1.6313 -1.6313 -1.5732 -1.5732 -1.5306 -1.5306 -1.0934 -1.0934 -1.0344 -1.0344 -0.9230 -0.9230 -0.8191 -0.8191 -0.6611 -0.6611 -0.5902 -0.5902 -0.3032 -0.3032 -0.2686 -0.2686 0.0487 0.0487 0.1183 0.1183 0.1722 0.1722 0.3523 0.3523 0.3786 0.3786 0.4476 0.4476 0.5999 0.5999 0.7224 0.7224 0.7460 0.7460 4.4367 4.4367 4.5890 4.5890 4.6396 4.6396 4.8626 4.8626 4.9053 4.9053 4.9929 4.9929 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 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 = 0.3333-0.0000 0.3084 ( 11218 PWs) bands (ev): -13.0184 -13.0184 -12.4882 -12.4882 -12.4512 -12.4512 -12.4318 -12.4318 -12.0839 -12.0839 -11.9094 -11.9094 -11.8702 -11.8702 -11.8485 -11.8485 -2.5076 -2.5076 -2.1751 -2.1751 -2.0347 -2.0347 -1.9430 -1.9430 -1.7924 -1.7924 -1.6362 -1.6362 -1.4847 -1.4847 -1.1333 -1.1333 -1.0156 -1.0156 -0.8376 -0.8376 -0.7773 -0.7773 -0.6279 -0.6279 -0.4869 -0.4869 -0.3957 -0.3957 -0.1476 -0.1476 -0.0362 -0.0362 0.0418 0.0418 0.1512 0.1512 0.2323 0.2323 0.3426 0.3426 0.4267 0.4267 0.5325 0.5325 0.6062 0.6062 0.7506 0.7506 4.4254 4.4254 4.6085 4.6085 4.6505 4.6505 4.8289 4.8289 4.9394 4.9394 5.0907 5.0907 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 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 = 0.3333-0.0000-0.6169 ( 11182 PWs) bands (ev): -12.9638 -12.9638 -12.4905 -12.4905 -12.4872 -12.4872 -12.4568 -12.4568 -12.0105 -12.0105 -11.9798 -11.9798 -11.8762 -11.8762 -11.8499 -11.8499 -2.4654 -2.4654 -2.1334 -2.1334 -2.0320 -2.0320 -1.7422 -1.7422 -1.7195 -1.7195 -1.6990 -1.6990 -1.5086 -1.5086 -1.0743 -1.0743 -1.0386 -1.0386 -0.9521 -0.9521 -0.8225 -0.8225 -0.6121 -0.6121 -0.4276 -0.4276 -0.3071 -0.3071 -0.2721 -0.2721 -0.1420 -0.1420 0.0183 0.0183 0.1658 0.1658 0.2194 0.2194 0.3387 0.3387 0.3705 0.3705 0.5023 0.5023 0.5991 0.5991 0.6444 0.6444 4.4158 4.4158 4.6155 4.6155 4.6561 4.6561 4.7568 4.7568 5.0127 5.0127 5.1838 5.1838 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 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 = 0.3333 0.2960-0.1037 ( 11205 PWs) bands (ev): -12.9781 -12.9781 -12.5457 -12.5457 -12.4698 -12.4698 -12.4046 -12.4046 -12.0758 -12.0758 -11.8994 -11.8994 -11.8780 -11.8780 -11.8539 -11.8539 -2.3478 -2.3478 -2.2544 -2.2544 -2.0902 -2.0902 -2.0444 -2.0444 -1.7939 -1.7939 -1.7137 -1.7137 -1.3546 -1.3546 -1.1273 -1.1273 -0.9657 -0.9657 -0.8174 -0.8174 -0.7008 -0.7008 -0.6369 -0.6369 -0.4464 -0.4464 -0.3005 -0.3005 -0.2416 -0.2416 -0.1335 -0.1335 -0.1005 -0.1005 -0.0094 -0.0094 0.2685 0.2685 0.3815 0.3815 0.5261 0.5261 0.6020 0.6020 0.6460 0.6460 0.7105 0.7105 4.4978 4.4978 4.6123 4.6123 4.6806 4.6806 4.8111 4.8111 4.8780 4.8780 5.0340 5.0340 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 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 = 0.3333 0.2960 0.2048 ( 11230 PWs) bands (ev): -12.9576 -12.9576 -12.5131 -12.5131 -12.4925 -12.4925 -12.4273 -12.4273 -12.0885 -12.0885 -11.8945 -11.8945 -11.8714 -11.8714 -11.8640 -11.8640 -2.4334 -2.4334 -2.2419 -2.2419 -2.0627 -2.0627 -1.9628 -1.9628 -1.8053 -1.8053 -1.6571 -1.6571 -1.4193 -1.4193 -1.2169 -1.2169 -0.9831 -0.9831 -0.8652 -0.8652 -0.7847 -0.7847 -0.7078 -0.7078 -0.4285 -0.4285 -0.2963 -0.2963 -0.2358 -0.2358 -0.1522 -0.1522 0.0337 0.0337 0.1583 0.1583 0.2405 0.2405 0.3516 0.3516 0.5779 0.5779 0.6560 0.6560 0.7176 0.7176 0.7560 0.7560 4.5031 4.5031 4.5382 4.5382 4.6700 4.6700 4.7325 4.7325 4.8083 4.8083 4.9709 4.9709 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 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 = 0.3333 0.2960-0.7205 ( 11204 PWs) bands (ev): -12.8926 -12.8926 -12.5353 -12.5353 -12.4879 -12.4879 -12.4832 -12.4832 -12.0297 -12.0297 -11.9320 -11.9320 -11.9178 -11.9178 -11.8438 -11.8438 -2.3855 -2.3855 -2.0971 -2.0971 -2.0479 -2.0479 -2.0010 -2.0010 -1.8936 -1.8936 -1.4740 -1.4740 -1.3802 -1.3802 -1.2137 -1.2137 -1.1642 -1.1642 -0.8692 -0.8692 -0.6547 -0.6547 -0.5969 -0.5969 -0.4142 -0.4142 -0.3880 -0.3880 -0.2284 -0.2284 -0.1890 -0.1890 0.0044 0.0044 0.1099 0.1099 0.1759 0.1759 0.3287 0.3287 0.4774 0.4774 0.6049 0.6049 0.6507 0.6507 0.7196 0.7196 4.4763 4.4763 4.5603 4.5603 4.6039 4.6039 4.7618 4.7618 4.9100 4.9100 5.0605 5.0605 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 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 = 0.3333 0.2960-0.4121 ( 11188 PWs) bands (ev): -12.9196 -12.9196 -12.5581 -12.5581 -12.4703 -12.4703 -12.4574 -12.4574 -12.0091 -12.0091 -11.9423 -11.9423 -11.9224 -11.9224 -11.8393 -11.8393 -2.2923 -2.2923 -2.1673 -2.1673 -2.0945 -2.0945 -1.9937 -1.9937 -1.8109 -1.8109 -1.6620 -1.6620 -1.3434 -1.3434 -1.1485 -1.1485 -1.0231 -1.0231 -0.8422 -0.8422 -0.6158 -0.6158 -0.5536 -0.5536 -0.4423 -0.4423 -0.2686 -0.2686 -0.2273 -0.2273 -0.1909 -0.1909 -0.0910 -0.0910 0.0145 0.0145 0.0876 0.0876 0.2847 0.2847 0.4582 0.4582 0.5223 0.5223 0.6226 0.6226 0.6746 0.6746 4.4694 4.4694 4.5999 4.5999 4.6447 4.6447 4.8333 4.8333 4.9917 4.9917 5.1230 5.1230 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 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 = 0.3333-0.5920 0.2073 ( 11212 PWs) bands (ev): -12.7657 -12.7657 -12.7654 -12.7654 -12.4413 -12.4413 -12.4413 -12.4413 -11.9847 -11.9847 -11.9823 -11.9823 -11.8718 -11.8718 -11.8696 -11.8696 -2.2773 -2.2773 -2.2758 -2.2758 -2.0004 -2.0004 -1.9970 -1.9970 -1.6762 -1.6762 -1.6735 -1.6735 -1.2382 -1.2382 -1.2373 -1.2373 -0.9516 -0.9516 -0.9515 -0.9515 -0.6991 -0.6991 -0.6948 -0.6948 -0.4417 -0.4417 -0.4309 -0.4309 -0.2288 -0.2288 -0.2131 -0.2131 -0.0475 -0.0475 -0.0350 -0.0350 0.3876 0.3876 0.3898 0.3898 0.4891 0.4891 0.5000 0.5000 0.6072 0.6072 0.6128 0.6128 4.5514 4.5514 4.5541 4.5541 4.7411 4.7411 4.7417 4.7417 5.0076 5.0076 5.0103 5.0103 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 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 = 0.3333-0.5920 0.5158 ( 11199 PWs) bands (ev): -12.7684 -12.7684 -12.7117 -12.7117 -12.4833 -12.4833 -12.4456 -12.4456 -12.0146 -12.0146 -11.9286 -11.9286 -11.9238 -11.9238 -11.8501 -11.8501 -2.3584 -2.3584 -2.2064 -2.2064 -2.1316 -2.1316 -1.9222 -1.9222 -1.6179 -1.6179 -1.5916 -1.5916 -1.3870 -1.3870 -1.2116 -1.2116 -1.0664 -1.0664 -0.9165 -0.9165 -0.7653 -0.7653 -0.6133 -0.6133 -0.4870 -0.4870 -0.4172 -0.4172 -0.2913 -0.2913 -0.1276 -0.1276 -0.0345 -0.0345 0.0479 0.0479 0.3260 0.3260 0.3841 0.3841 0.5141 0.5141 0.5579 0.5579 0.6904 0.6904 0.7151 0.7151 4.4545 4.4545 4.5733 4.5733 4.6508 4.6508 4.7770 4.7770 4.9257 4.9257 4.9636 4.9636 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 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 = 0.3333-0.5920-0.4096 ( 11208 PWs) bands (ev): -12.7152 -12.7152 -12.7151 -12.7151 -12.4867 -12.4867 -12.4865 -12.4865 -11.9916 -11.9916 -11.9911 -11.9911 -11.8721 -11.8721 -11.8717 -11.8717 -2.2899 -2.2899 -2.2884 -2.2884 -2.0874 -2.0874 -2.0848 -2.0848 -1.5957 -1.5957 -1.5926 -1.5926 -1.2372 -1.2372 -1.2372 -1.2372 -1.0026 -1.0026 -0.9907 -0.9907 -0.7158 -0.7158 -0.7134 -0.7134 -0.5453 -0.5453 -0.5347 -0.5347 -0.1792 -0.1792 -0.1744 -0.1744 -0.0007 -0.0007 0.0032 0.0032 0.4382 0.4382 0.4405 0.4405 0.5721 0.5721 0.5812 0.5812 0.7477 0.7477 0.7530 0.7530 4.4841 4.4841 4.4850 4.4850 4.6907 4.6907 4.6941 4.6941 4.8610 4.8610 4.8658 4.8658 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 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 2.9208 ev ! total energy = -297.61542714 Ry Harris-Foulkes estimate = -297.61542714 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.24598288 Ry hartree contribution = 52.85872907 Ry xc contribution = -99.55144043 Ry ewald contribution = -198.67673290 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZrCl4.save init_run : 2.54s CPU 2.65s WALL ( 1 calls) electrons : 70.02s CPU 70.92s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.28s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.36s CPU 60.12s WALL ( 11 calls) sum_band : 9.61s CPU 9.70s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.02s CPU 1.03s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.21s WALL ( 460 calls) cegterg : 56.37s CPU 57.11s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.99s CPU 1.98s WALL ( 220 calls) addusdens : 0.29s CPU 0.29s WALL ( 11 calls) Called by *egterg: h_psi : 39.00s CPU 39.66s WALL ( 815 calls) s_psi : 4.04s CPU 4.03s WALL ( 815 calls) g_psi : 0.04s CPU 0.06s WALL ( 575 calls) cdiaghg : 10.36s CPU 10.31s WALL ( 775 calls) cegterg:over : 1.95s CPU 1.92s WALL ( 575 calls) cegterg:upda : 1.21s CPU 1.28s WALL ( 575 calls) cegterg:last : 0.44s CPU 0.50s WALL ( 220 calls) cdiaghg:chol : 0.46s CPU 0.47s WALL ( 775 calls) cdiaghg:inve : 0.26s CPU 0.29s WALL ( 775 calls) cdiaghg:para : 0.58s CPU 0.59s WALL ( 1550 calls) Called by h_psi: h_psi:vloc : 32.42s CPU 33.06s WALL ( 815 calls) h_psi:vnl : 6.47s CPU 6.50s WALL ( 815 calls) add_vuspsi : 3.46s CPU 3.47s WALL ( 815 calls) General routines calbec : 4.12s CPU 4.12s WALL ( 1035 calls) fft : 0.10s CPU 0.12s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 37.15s CPU 37.80s WALL ( 218748 calls) interpolate : 0.06s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 22.98s CPU 23.71s WALL ( 219171 calls) PWSCF : 1m17.66s CPU 1m31.16s WALL This run was terminated on: 9:30:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=