Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:37 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 36 27 8 1292 837 144 Max 37 28 9 1298 861 150 Sum 2635 1989 611 93199 61199 10547 bravais-lattice index = 14 lattice parameter (alat) = 13.1702 a.u. unit-cell volume = 1725.9158 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 13.170197 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.262024 celldm(5)= -0.262024 celldm(6)= -0.475952 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.475952 0.879471 0.000000 ) a(3) = ( -0.262024 -0.439736 0.859055 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.541180 0.582035 ) b(2) = ( 0.000000 1.137047 0.582035 ) b(3) = ( 0.000000 0.000000 1.164069 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 In 13.00 114.81800 In( 1.00) Te 6.00 127.60000 Te( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2620240 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4397356 ) ( 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2620240 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4397356 ) ( 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2910174), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5820347), wk = 0.0156250 k( 4) = ( 0.0000000 0.2842617 0.1455087), wk = 0.0625000 k( 5) = ( 0.0000000 0.2842617 0.4365260), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5685234 -0.2910174), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5685234 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1352949 0.1455087), wk = 0.0625000 k( 9) = ( 0.2500000 0.1352949 0.4365260), wk = 0.0625000 k( 10) = ( 0.2500000 0.4195566 0.2910174), wk = 0.0625000 k( 11) = ( 0.2500000 0.4195566 0.5820347), wk = 0.0312500 k( 12) = ( 0.2500000 0.4195566 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4332285 -0.1455087), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4332285 -0.7275434), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1489668 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1489668 0.2910174), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1489668 -0.5820347), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2705899 -0.2910174), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2705899 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0136719 -0.1455087), wk = 0.0625000 k( 21) = ( -0.5000000 0.0136719 -0.7275434), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8391133 -0.5820347), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8391133 -0.2910174), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8391133 -1.1640694), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 93199 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 61199 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 224, 92) NL pseudopotentials 0.46 Mb ( 112, 272) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1293) G-vector shells 0.00 Mb ( 631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 224, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 75.98741, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 42.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 5.7 total cpu time spent up to now is 26.6 secs total energy = -674.98789468 Ry Harris-Foulkes estimate = -675.05431810 Ry estimated scf accuracy < 0.11243530 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.8 total cpu time spent up to now is 35.4 secs total energy = -675.01079354 Ry Harris-Foulkes estimate = -675.03931962 Ry estimated scf accuracy < 0.04918574 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 2.0 total cpu time spent up to now is 43.2 secs total energy = -675.02300082 Ry Harris-Foulkes estimate = -675.02415373 Ry estimated scf accuracy < 0.00246550 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 5.3 total cpu time spent up to now is 54.4 secs total energy = -675.02364789 Ry Harris-Foulkes estimate = -675.02408412 Ry estimated scf accuracy < 0.00086406 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 62.4 secs total energy = -675.02383779 Ry Harris-Foulkes estimate = -675.02384044 Ry estimated scf accuracy < 0.00001045 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 71.8 secs total energy = -675.02384296 Ry Harris-Foulkes estimate = -675.02384316 Ry estimated scf accuracy < 0.00000077 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.2 total cpu time spent up to now is 80.4 secs total energy = -675.02384316 Ry Harris-Foulkes estimate = -675.02384316 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-11, avg # of iterations = 3.0 total cpu time spent up to now is 89.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7649 PWs) bands (ev): -8.3706 -8.3706 -8.3447 -8.3447 -8.3288 -8.3288 -8.3242 -8.3242 -7.7692 -7.7692 -7.7489 -7.7489 -7.7484 -7.7484 -7.7480 -7.7480 -7.5897 -7.5897 -7.5178 -7.5178 -7.4987 -7.4987 -7.4403 -7.4403 -7.4388 -7.4388 -7.4353 -7.4353 -6.9327 -6.9327 -6.9228 -6.9228 -6.8976 -6.8976 -6.8814 -6.8814 -6.8609 -6.8609 -6.8552 -6.8552 -5.0104 -5.0104 -3.6774 -3.6774 -3.3146 -3.3146 -3.3104 -3.3104 1.3365 1.3365 1.6764 1.6764 2.6389 2.6389 3.0681 3.0681 3.0995 3.0995 3.1589 3.1589 3.3421 3.3421 3.3769 3.3769 3.6905 3.6905 3.8568 3.8568 5.1997 5.1997 5.8528 5.8528 6.0685 6.0685 6.3234 6.3234 8.5755 8.5755 9.3712 9.3712 9.8693 9.8693 10.1097 10.1097 10.4198 10.4198 10.9583 10.9583 11.0860 11.0860 11.7420 11.7421 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 0.0000 0.0000 0.0000 0.0000 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 0.2910 ( 7655 PWs) bands (ev): -8.3699 -8.3699 -8.3448 -8.3448 -8.3288 -8.3288 -8.3229 -8.3229 -7.7690 -7.7690 -7.7485 -7.7485 -7.7463 -7.7463 -7.7444 -7.7444 -7.5918 -7.5918 -7.5179 -7.5179 -7.4978 -7.4978 -7.4407 -7.4407 -7.4394 -7.4394 -7.4358 -7.4358 -6.9325 -6.9325 -6.9219 -6.9219 -6.8968 -6.8968 -6.8818 -6.8818 -6.8612 -6.8612 -6.8552 -6.8552 -4.8611 -4.8611 -3.7668 -3.7668 -3.4941 -3.4941 -3.3272 -3.3272 1.2454 1.2454 1.3863 1.3863 2.4489 2.4489 2.6303 2.6303 3.0010 3.0010 3.2711 3.2711 3.7963 3.7963 4.2890 4.2890 4.3063 4.3063 4.5152 4.5152 4.9277 4.9277 5.7693 5.7693 6.3400 6.3400 6.4008 6.4008 8.2011 8.2011 8.6369 8.6369 9.0115 9.0115 9.7863 9.7863 10.1383 10.1383 10.5043 10.5043 10.9178 10.9178 11.0802 11.0802 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5820 ( 7652 PWs) bands (ev): -8.3693 -8.3693 -8.3449 -8.3449 -8.3288 -8.3288 -8.3215 -8.3215 -7.7689 -7.7689 -7.7480 -7.7480 -7.7432 -7.7432 -7.7416 -7.7416 -7.5941 -7.5941 -7.5181 -7.5181 -7.4970 -7.4970 -7.4410 -7.4410 -7.4401 -7.4401 -7.4362 -7.4362 -6.9323 -6.9323 -6.9210 -6.9210 -6.8961 -6.8961 -6.8822 -6.8822 -6.8616 -6.8616 -6.8552 -6.8552 -4.6264 -4.6264 -3.9844 -3.9844 -3.6328 -3.6328 -3.3420 -3.3420 1.1952 1.1952 1.5627 1.5627 1.6382 1.6382 2.3846 2.3846 3.3635 3.3635 3.5154 3.5154 4.0254 4.0254 4.9162 4.9162 5.1620 5.1620 5.2199 5.2199 5.3019 5.3019 5.6812 5.6812 5.6899 5.6899 6.3942 6.3942 8.0166 8.0166 8.3103 8.3103 8.6910 8.6910 8.6966 8.6966 8.8929 8.8929 9.9459 9.9459 10.8003 10.8003 11.4862 11.4866 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 0.0000 0.0000 0.0000 0.0000 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 0.2843 0.1455 ( 7662 PWs) bands (ev): -8.3683 -8.3683 -8.3540 -8.3540 -8.3181 -8.3181 -8.3167 -8.3167 -7.7631 -7.7631 -7.7482 -7.7482 -7.7478 -7.7478 -7.7461 -7.7461 -7.5848 -7.5848 -7.5126 -7.5126 -7.5009 -7.5009 -7.4575 -7.4575 -7.4411 -7.4411 -7.4384 -7.4384 -6.9234 -6.9234 -6.9139 -6.9139 -6.8951 -6.8951 -6.8835 -6.8835 -6.8697 -6.8697 -6.8686 -6.8686 -4.7974 -4.7974 -3.7833 -3.7833 -3.4789 -3.4789 -3.4340 -3.4340 1.2679 1.2679 1.3234 1.3234 2.2772 2.2772 2.7302 2.7302 3.1508 3.1508 3.2228 3.2228 3.8323 3.8323 4.1259 4.1259 4.2932 4.2932 5.0565 5.0565 5.4782 5.4782 5.5997 5.5997 5.8879 5.8879 6.2416 6.2416 8.2554 8.2554 8.9362 8.9362 9.1887 9.1887 9.7710 9.7710 9.8503 9.8503 10.2936 10.2936 10.7495 10.7495 11.2150 11.2150 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 0.0000 0.0000 0.0000 0.0000 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 0.2843 0.4365 ( 7646 PWs) bands (ev): -8.3674 -8.3674 -8.3544 -8.3544 -8.3169 -8.3169 -8.3165 -8.3165 -7.7631 -7.7631 -7.7477 -7.7477 -7.7450 -7.7450 -7.7436 -7.7436 -7.5867 -7.5867 -7.5112 -7.5112 -7.5011 -7.5011 -7.4584 -7.4584 -7.4418 -7.4418 -7.4387 -7.4387 -6.9234 -6.9234 -6.9126 -6.9126 -6.8940 -6.8940 -6.8841 -6.8841 -6.8706 -6.8706 -6.8685 -6.8685 -4.5505 -4.5505 -3.8731 -3.8731 -3.7553 -3.7553 -3.4653 -3.4653 1.1795 1.1795 1.3953 1.3953 1.8863 1.8863 2.2497 2.2497 3.4498 3.4498 4.0522 4.0522 4.1998 4.1998 4.4916 4.4916 4.9691 4.9691 5.0353 5.0353 5.3450 5.3450 5.5883 5.5883 5.8840 5.8840 6.3890 6.3890 7.6809 7.6809 8.4447 8.4447 9.0985 9.0985 9.4185 9.4185 9.5634 9.5634 10.1979 10.1979 10.3885 10.3885 10.5307 10.5308 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5685-0.2910 ( 7650 PWs) bands (ev): -8.3626 -8.3626 -8.3626 -8.3626 -8.3103 -8.3103 -8.3103 -8.3103 -7.7522 -7.7522 -7.7522 -7.7522 -7.7460 -7.7460 -7.7460 -7.7460 -7.5555 -7.5555 -7.5555 -7.5555 -7.4662 -7.4662 -7.4662 -7.4662 -7.4531 -7.4531 -7.4531 -7.4531 -6.8984 -6.8984 -6.8984 -6.8984 -6.8928 -6.8928 -6.8928 -6.8928 -6.8878 -6.8878 -6.8878 -6.8878 -4.2498 -4.2498 -4.2497 -4.2497 -3.5934 -3.5934 -3.5933 -3.5933 1.2750 1.2750 1.2750 1.2750 2.0137 2.0137 2.0137 2.0137 3.7404 3.7404 3.7404 3.7404 4.5296 4.5296 4.5297 4.5297 5.0198 5.0198 5.0199 5.0199 5.5916 5.5916 5.5916 5.5916 6.0807 6.0807 6.0808 6.0808 8.1120 8.1120 8.1121 8.1121 9.2112 9.2112 9.2112 9.2112 9.5597 9.5597 9.5597 9.5597 10.7017 10.7018 10.7018 10.7018 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5685 0.0000 ( 7666 PWs) bands (ev): -8.3632 -8.3632 -8.3621 -8.3621 -8.3108 -8.3108 -8.3099 -8.3099 -7.7528 -7.7528 -7.7513 -7.7513 -7.7469 -7.7469 -7.7452 -7.7452 -7.5562 -7.5562 -7.5549 -7.5549 -7.4663 -7.4663 -7.4661 -7.4661 -7.4533 -7.4533 -7.4529 -7.4529 -6.8986 -6.8986 -6.8982 -6.8982 -6.8935 -6.8935 -6.8923 -6.8923 -6.8880 -6.8880 -6.8875 -6.8875 -4.3695 -4.3695 -4.0780 -4.0780 -3.6530 -3.6530 -3.5920 -3.5920 1.1684 1.1684 1.5512 1.5512 1.7372 1.7372 2.2099 2.2099 3.3991 3.3991 3.8736 3.8736 4.4151 4.4151 4.7535 4.7535 4.9635 4.9635 5.1196 5.1196 5.4276 5.4276 5.7336 5.7336 5.8660 5.8660 6.3724 6.3724 7.6331 7.6331 8.5021 8.5021 9.2075 9.2075 9.6072 9.6072 9.8130 9.8130 9.9292 9.9292 10.0970 10.0971 10.2289 10.2290 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 0.0000 0.0000 0.0000 0.0000 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 0.1353 0.1455 ( 7662 PWs) bands (ev): -8.3683 -8.3683 -8.3540 -8.3540 -8.3181 -8.3181 -8.3167 -8.3167 -7.7631 -7.7631 -7.7482 -7.7482 -7.7478 -7.7478 -7.7461 -7.7461 -7.5848 -7.5848 -7.5126 -7.5126 -7.5009 -7.5009 -7.4575 -7.4575 -7.4411 -7.4411 -7.4384 -7.4384 -6.9234 -6.9234 -6.9139 -6.9139 -6.8951 -6.8951 -6.8835 -6.8835 -6.8697 -6.8697 -6.8686 -6.8686 -4.7974 -4.7974 -3.7833 -3.7833 -3.4789 -3.4789 -3.4340 -3.4340 1.2679 1.2679 1.3234 1.3234 2.2772 2.2772 2.7302 2.7302 3.1508 3.1508 3.2228 3.2228 3.8323 3.8323 4.1259 4.1259 4.2932 4.2932 5.0565 5.0565 5.4782 5.4782 5.5997 5.5997 5.8879 5.8879 6.2416 6.2416 8.2554 8.2554 8.9362 8.9362 9.1887 9.1887 9.7710 9.7710 9.8503 9.8503 10.2936 10.2936 10.7495 10.7495 11.2150 11.2150 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 0.0000 0.0000 0.0000 0.0000 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 0.1353 0.4365 ( 7646 PWs) bands (ev): -8.3674 -8.3674 -8.3544 -8.3544 -8.3169 -8.3169 -8.3165 -8.3165 -7.7631 -7.7631 -7.7477 -7.7477 -7.7450 -7.7450 -7.7436 -7.7436 -7.5867 -7.5867 -7.5112 -7.5112 -7.5011 -7.5011 -7.4584 -7.4584 -7.4418 -7.4418 -7.4387 -7.4387 -6.9234 -6.9234 -6.9126 -6.9126 -6.8940 -6.8940 -6.8841 -6.8841 -6.8706 -6.8706 -6.8685 -6.8685 -4.5505 -4.5505 -3.8731 -3.8731 -3.7553 -3.7553 -3.4653 -3.4653 1.1795 1.1795 1.3953 1.3953 1.8863 1.8863 2.2497 2.2497 3.4498 3.4498 4.0522 4.0522 4.1998 4.1998 4.4916 4.4916 4.9691 4.9691 5.0353 5.0353 5.3450 5.3450 5.5883 5.5883 5.8840 5.8840 6.3890 6.3890 7.6809 7.6809 8.4447 8.4447 9.0985 9.0985 9.4185 9.4185 9.5634 9.5634 10.1979 10.1979 10.3885 10.3886 10.5308 10.5308 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 0.0000 0.0000 0.0000 0.0000 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 0.4196 0.2910 ( 7666 PWs) bands (ev): -8.3632 -8.3632 -8.3621 -8.3621 -8.3108 -8.3108 -8.3099 -8.3099 -7.7528 -7.7528 -7.7513 -7.7513 -7.7469 -7.7469 -7.7452 -7.7452 -7.5562 -7.5562 -7.5549 -7.5549 -7.4663 -7.4663 -7.4661 -7.4661 -7.4533 -7.4533 -7.4529 -7.4529 -6.8986 -6.8986 -6.8982 -6.8982 -6.8935 -6.8935 -6.8923 -6.8923 -6.8880 -6.8880 -6.8875 -6.8875 -4.3695 -4.3695 -4.0781 -4.0781 -3.6529 -3.6529 -3.5921 -3.5921 1.1684 1.1684 1.5512 1.5512 1.7372 1.7372 2.2099 2.2099 3.3992 3.3992 3.8735 3.8735 4.4151 4.4151 4.7535 4.7535 4.9635 4.9635 5.1195 5.1195 5.4277 5.4277 5.7336 5.7336 5.8660 5.8660 6.3723 6.3723 7.6330 7.6330 8.5021 8.5021 9.2075 9.2075 9.6072 9.6072 9.8130 9.8130 9.9292 9.9292 10.0970 10.0970 10.2290 10.2290 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 0.0000 0.0000 0.0000 0.0000 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 0.4196 0.5820 ( 7672 PWs) bands (ev): -8.3626 -8.3626 -8.3626 -8.3626 -8.3103 -8.3103 -8.3103 -8.3103 -7.7515 -7.7515 -7.7515 -7.7515 -7.7456 -7.7456 -7.7456 -7.7456 -7.5557 -7.5557 -7.5557 -7.5557 -7.4663 -7.4663 -7.4663 -7.4663 -7.4538 -7.4538 -7.4538 -7.4538 -6.8987 -6.8987 -6.8987 -6.8987 -6.8928 -6.8928 -6.8928 -6.8928 -6.8881 -6.8881 -6.8881 -6.8881 -4.1909 -4.1909 -4.1907 -4.1907 -3.6783 -3.6783 -3.6781 -3.6781 1.4617 1.4617 1.4617 1.4617 1.9062 1.9062 1.9062 1.9062 4.1368 4.1368 4.1368 4.1368 4.3602 4.3602 4.3602 4.3602 4.6942 4.6942 4.6942 4.6942 5.2886 5.2886 5.2887 5.2887 6.1618 6.1618 6.1619 6.1619 8.0602 8.0602 8.0602 8.0602 9.8171 9.8171 9.8171 9.8171 10.1338 10.1338 10.1339 10.1339 10.4578 10.4578 10.4578 10.4578 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 0.0000 0.0000 0.0000 0.0000 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 0.4196-0.0000 ( 7670 PWs) bands (ev): -8.3637 -8.3637 -8.3616 -8.3616 -8.3114 -8.3114 -8.3095 -8.3095 -7.7539 -7.7539 -7.7509 -7.7509 -7.7485 -7.7485 -7.7451 -7.7451 -7.5566 -7.5566 -7.5542 -7.5542 -7.4662 -7.4662 -7.4659 -7.4659 -7.4524 -7.4524 -7.4523 -7.4523 -6.8985 -6.8985 -6.8977 -6.8977 -6.8944 -6.8944 -6.8919 -6.8919 -6.8876 -6.8876 -6.8868 -6.8868 -4.4948 -4.4948 -3.9098 -3.9098 -3.6271 -3.6271 -3.6268 -3.6268 0.9908 0.9908 1.5611 1.5611 1.9184 1.9184 2.4146 2.4146 2.9850 2.9850 3.1251 3.1251 4.9076 4.9076 5.0284 5.0284 5.0412 5.0412 5.1427 5.1427 5.5871 5.5871 5.8619 5.8619 6.1522 6.1522 6.6598 6.6598 7.5778 7.5778 8.5614 8.5614 8.7555 8.7555 8.9126 8.9126 9.7872 9.7872 9.9584 9.9584 10.1079 10.1079 10.4510 10.4510 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4332-0.1455 ( 7646 PWs) bands (ev): -8.3674 -8.3674 -8.3544 -8.3544 -8.3169 -8.3169 -8.3165 -8.3165 -7.7631 -7.7631 -7.7477 -7.7477 -7.7450 -7.7450 -7.7436 -7.7436 -7.5867 -7.5867 -7.5112 -7.5112 -7.5011 -7.5011 -7.4584 -7.4584 -7.4418 -7.4418 -7.4387 -7.4387 -6.9234 -6.9234 -6.9126 -6.9126 -6.8940 -6.8940 -6.8841 -6.8841 -6.8706 -6.8706 -6.8685 -6.8685 -4.5505 -4.5505 -3.8731 -3.8731 -3.7552 -3.7552 -3.4654 -3.4654 1.1795 1.1795 1.3953 1.3953 1.8862 1.8862 2.2497 2.2497 3.4498 3.4498 4.0522 4.0522 4.1998 4.1998 4.4916 4.4916 4.9691 4.9691 5.0354 5.0354 5.3450 5.3450 5.5883 5.5883 5.8840 5.8840 6.3890 6.3890 7.6809 7.6809 8.4447 8.4447 9.0985 9.0985 9.4185 9.4185 9.5634 9.5634 10.1979 10.1979 10.3885 10.3885 10.5308 10.5308 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4332-0.7275 ( 7649 PWs) bands (ev): -8.3664 -8.3664 -8.3548 -8.3548 -8.3171 -8.3171 -8.3153 -8.3153 -7.7635 -7.7635 -7.7484 -7.7484 -7.7440 -7.7440 -7.7426 -7.7426 -7.5868 -7.5868 -7.5095 -7.5095 -7.5010 -7.5010 -7.4579 -7.4579 -7.4415 -7.4415 -7.4386 -7.4386 -6.9232 -6.9232 -6.9104 -6.9104 -6.8932 -6.8932 -6.8841 -6.8841 -6.8710 -6.8710 -6.8681 -6.8681 -4.2951 -4.2951 -3.9723 -3.9723 -3.7821 -3.7821 -3.6792 -3.6792 1.0693 1.0693 1.1910 1.1910 1.3174 1.3174 2.5724 2.5724 3.8727 3.8727 4.3074 4.3074 4.6015 4.6015 4.7042 4.7042 5.1029 5.1029 5.3687 5.3687 5.4805 5.4805 5.7257 5.7257 6.0020 6.0020 6.8122 6.8122 7.8225 7.8225 8.5686 8.5686 8.6377 8.6377 8.7487 8.7487 8.8976 8.8976 9.9146 9.9146 10.0389 10.0389 10.1887 10.1888 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1490 0.0000 ( 7655 PWs) bands (ev): -8.3699 -8.3699 -8.3448 -8.3448 -8.3288 -8.3288 -8.3229 -8.3229 -7.7690 -7.7690 -7.7484 -7.7484 -7.7463 -7.7463 -7.7444 -7.7444 -7.5918 -7.5918 -7.5179 -7.5179 -7.4978 -7.4978 -7.4407 -7.4407 -7.4394 -7.4394 -7.4358 -7.4358 -6.9325 -6.9325 -6.9219 -6.9219 -6.8968 -6.8968 -6.8818 -6.8818 -6.8612 -6.8612 -6.8552 -6.8552 -4.8611 -4.8611 -3.7668 -3.7668 -3.4939 -3.4939 -3.3274 -3.3274 1.2454 1.2454 1.3863 1.3863 2.4489 2.4489 2.6302 2.6302 3.0010 3.0010 3.2711 3.2711 3.7963 3.7963 4.2890 4.2890 4.3063 4.3063 4.5152 4.5152 4.9276 4.9276 5.7693 5.7693 6.3400 6.3400 6.4008 6.4008 8.2011 8.2011 8.6369 8.6369 9.0115 9.0115 9.7863 9.7863 10.1383 10.1383 10.5043 10.5043 10.9178 10.9178 11.0802 11.0802 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1490 0.2910 ( 7656 PWs) bands (ev): -8.3693 -8.3693 -8.3449 -8.3449 -8.3289 -8.3289 -8.3215 -8.3215 -7.7690 -7.7690 -7.7485 -7.7485 -7.7450 -7.7450 -7.7423 -7.7423 -7.5927 -7.5927 -7.5180 -7.5180 -7.4963 -7.4963 -7.4407 -7.4407 -7.4398 -7.4398 -7.4360 -7.4360 -6.9323 -6.9323 -6.9206 -6.9206 -6.8961 -6.8961 -6.8819 -6.8819 -6.8615 -6.8615 -6.8550 -6.8550 -4.7121 -4.7121 -3.8065 -3.8065 -3.5427 -3.5427 -3.4962 -3.4962 1.0607 1.0607 1.0982 1.0982 1.9557 1.9557 3.0319 3.0319 3.2808 3.2808 3.5486 3.5486 4.0378 4.0378 4.5151 4.5151 4.8658 4.8658 5.1656 5.1656 5.2815 5.2815 5.4432 5.4432 5.9826 5.9826 6.4554 6.4554 8.0355 8.0355 8.3298 8.3298 8.6380 8.6380 9.7978 9.7978 9.9325 9.9325 10.2034 10.2034 10.4176 10.4177 10.6723 10.6724 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1490-0.5820 ( 7642 PWs) bands (ev): -8.3686 -8.3686 -8.3450 -8.3450 -8.3289 -8.3289 -8.3203 -8.3203 -7.7690 -7.7690 -7.7485 -7.7485 -7.7431 -7.7431 -7.7408 -7.7408 -7.5935 -7.5935 -7.5181 -7.5181 -7.4948 -7.4948 -7.4407 -7.4407 -7.4402 -7.4402 -7.4361 -7.4361 -6.9322 -6.9322 -6.9191 -6.9191 -6.8955 -6.8955 -6.8821 -6.8821 -6.8617 -6.8617 -6.8548 -6.8548 -4.4689 -4.4689 -3.9537 -3.9537 -3.7105 -3.7105 -3.5333 -3.5333 0.8592 0.8592 1.1730 1.1730 1.3913 1.3913 3.1550 3.1550 3.5045 3.5045 4.3442 4.3442 4.4342 4.4342 4.6839 4.6839 5.0380 5.0380 5.3370 5.3370 5.4591 5.4591 5.6311 5.6311 5.8467 5.8467 6.8140 6.8140 7.4542 7.4542 7.9021 7.9021 8.8839 8.8839 8.9791 8.9791 9.3714 9.3714 9.8356 9.8356 10.2242 10.2242 10.4876 10.4876 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 0.0006 0.0006 0.0000 0.0000 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 =-0.5000-0.2706-0.2910 ( 7650 PWs) bands (ev): -8.3626 -8.3626 -8.3626 -8.3626 -8.3103 -8.3103 -8.3103 -8.3103 -7.7522 -7.7522 -7.7522 -7.7522 -7.7460 -7.7460 -7.7460 -7.7460 -7.5555 -7.5555 -7.5555 -7.5555 -7.4662 -7.4662 -7.4662 -7.4662 -7.4531 -7.4531 -7.4531 -7.4531 -6.8984 -6.8984 -6.8984 -6.8984 -6.8928 -6.8928 -6.8928 -6.8928 -6.8878 -6.8878 -6.8878 -6.8878 -4.2498 -4.2498 -4.2497 -4.2497 -3.5934 -3.5934 -3.5933 -3.5933 1.2750 1.2750 1.2750 1.2750 2.0137 2.0137 2.0137 2.0137 3.7404 3.7404 3.7404 3.7404 4.5296 4.5296 4.5297 4.5297 5.0198 5.0198 5.0199 5.0199 5.5916 5.5916 5.5916 5.5916 6.0807 6.0807 6.0808 6.0808 8.1120 8.1120 8.1121 8.1121 9.2112 9.2112 9.2112 9.2112 9.5597 9.5597 9.5597 9.5597 10.7017 10.7018 10.7018 10.7018 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2706 0.0000 ( 7666 PWs) bands (ev): -8.3632 -8.3632 -8.3621 -8.3621 -8.3108 -8.3108 -8.3099 -8.3099 -7.7528 -7.7528 -7.7513 -7.7513 -7.7469 -7.7469 -7.7452 -7.7452 -7.5562 -7.5562 -7.5549 -7.5549 -7.4663 -7.4663 -7.4661 -7.4661 -7.4533 -7.4533 -7.4529 -7.4529 -6.8986 -6.8986 -6.8982 -6.8982 -6.8935 -6.8935 -6.8923 -6.8923 -6.8880 -6.8880 -6.8875 -6.8875 -4.3695 -4.3695 -4.0780 -4.0780 -3.6530 -3.6530 -3.5920 -3.5920 1.1684 1.1684 1.5512 1.5512 1.7372 1.7372 2.2099 2.2099 3.3991 3.3991 3.8736 3.8736 4.4151 4.4151 4.7535 4.7535 4.9635 4.9635 5.1196 5.1196 5.4276 5.4276 5.7336 5.7336 5.8660 5.8660 6.3724 6.3724 7.6331 7.6331 8.5021 8.5021 9.2075 9.2075 9.6072 9.6072 9.8130 9.8130 9.9292 9.9292 10.0970 10.0971 10.2290 10.2290 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 0.0000 0.0000 0.0000 0.0000 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 0.0137-0.1455 ( 7646 PWs) bands (ev): -8.3674 -8.3674 -8.3544 -8.3544 -8.3169 -8.3169 -8.3165 -8.3165 -7.7631 -7.7631 -7.7477 -7.7477 -7.7450 -7.7450 -7.7436 -7.7436 -7.5867 -7.5867 -7.5112 -7.5112 -7.5011 -7.5011 -7.4584 -7.4584 -7.4418 -7.4418 -7.4387 -7.4387 -6.9234 -6.9234 -6.9126 -6.9126 -6.8940 -6.8940 -6.8841 -6.8841 -6.8706 -6.8706 -6.8685 -6.8685 -4.5505 -4.5505 -3.8731 -3.8731 -3.7552 -3.7552 -3.4654 -3.4654 1.1795 1.1795 1.3953 1.3953 1.8862 1.8862 2.2497 2.2497 3.4498 3.4498 4.0522 4.0522 4.1998 4.1998 4.4916 4.4916 4.9691 4.9691 5.0354 5.0354 5.3450 5.3450 5.5883 5.5883 5.8840 5.8840 6.3890 6.3890 7.6809 7.6809 8.4447 8.4447 9.0985 9.0985 9.4185 9.4185 9.5634 9.5634 10.1979 10.1979 10.3885 10.3886 10.5308 10.5308 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 0.0000 0.0000 0.0000 0.0000 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 0.0137-0.7275 ( 7649 PWs) bands (ev): -8.3664 -8.3664 -8.3548 -8.3548 -8.3171 -8.3171 -8.3153 -8.3153 -7.7635 -7.7635 -7.7484 -7.7484 -7.7440 -7.7440 -7.7426 -7.7426 -7.5868 -7.5868 -7.5095 -7.5095 -7.5010 -7.5010 -7.4579 -7.4579 -7.4415 -7.4415 -7.4386 -7.4386 -6.9232 -6.9232 -6.9104 -6.9104 -6.8932 -6.8932 -6.8841 -6.8841 -6.8710 -6.8710 -6.8681 -6.8681 -4.2951 -4.2951 -3.9723 -3.9723 -3.7821 -3.7821 -3.6792 -3.6792 1.0693 1.0693 1.1910 1.1910 1.3174 1.3174 2.5724 2.5724 3.8727 3.8727 4.3074 4.3074 4.6015 4.6015 4.7042 4.7042 5.1029 5.1029 5.3687 5.3687 5.4805 5.4805 5.7257 5.7257 6.0020 6.0020 6.8122 6.8122 7.8225 7.8225 8.5686 8.5686 8.6377 8.6377 8.7487 8.7487 8.8976 8.8976 9.9146 9.9146 10.0389 10.0389 10.1887 10.1887 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8391-0.5820 ( 7652 PWs) bands (ev): -8.3693 -8.3693 -8.3449 -8.3449 -8.3288 -8.3288 -8.3215 -8.3215 -7.7689 -7.7689 -7.7480 -7.7480 -7.7432 -7.7432 -7.7416 -7.7416 -7.5941 -7.5941 -7.5181 -7.5181 -7.4970 -7.4970 -7.4410 -7.4410 -7.4401 -7.4401 -7.4362 -7.4362 -6.9323 -6.9323 -6.9210 -6.9210 -6.8961 -6.8961 -6.8822 -6.8822 -6.8616 -6.8616 -6.8552 -6.8552 -4.6265 -4.6265 -3.9843 -3.9843 -3.6327 -3.6327 -3.3422 -3.3422 1.1953 1.1953 1.5627 1.5627 1.6382 1.6382 2.3845 2.3845 3.3635 3.3635 3.5154 3.5154 4.0255 4.0255 4.9163 4.9163 5.1621 5.1621 5.2198 5.2198 5.3020 5.3020 5.6811 5.6811 5.6899 5.6899 6.3941 6.3941 8.0165 8.0165 8.3103 8.3103 8.6910 8.6910 8.6965 8.6965 8.8929 8.8929 9.9459 9.9459 10.8004 10.8004 11.4862 11.4862 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8391-0.2910 ( 7642 PWs) bands (ev): -8.3686 -8.3686 -8.3450 -8.3450 -8.3289 -8.3289 -8.3203 -8.3203 -7.7690 -7.7690 -7.7485 -7.7485 -7.7431 -7.7431 -7.7408 -7.7408 -7.5935 -7.5935 -7.5181 -7.5181 -7.4948 -7.4948 -7.4407 -7.4407 -7.4402 -7.4402 -7.4361 -7.4361 -6.9322 -6.9322 -6.9191 -6.9191 -6.8955 -6.8955 -6.8821 -6.8821 -6.8617 -6.8617 -6.8548 -6.8548 -4.4689 -4.4689 -3.9536 -3.9536 -3.7104 -3.7104 -3.5334 -3.5334 0.8592 0.8592 1.1730 1.1730 1.3913 1.3913 3.1549 3.1549 3.5045 3.5045 4.3441 4.3441 4.4342 4.4342 4.6839 4.6839 5.0381 5.0381 5.3370 5.3370 5.4591 5.4591 5.6311 5.6311 5.8467 5.8467 6.8140 6.8140 7.4542 7.4542 7.9021 7.9021 8.8839 8.8839 8.9791 8.9791 9.3714 9.3714 9.8356 9.8356 10.2242 10.2242 10.4876 10.4876 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 0.0006 0.0006 0.0000 0.0000 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 =-0.5000-0.8391-1.1641 ( 7646 PWs) bands (ev): -8.3680 -8.3680 -8.3451 -8.3451 -8.3291 -8.3291 -8.3191 -8.3191 -7.7692 -7.7692 -7.7492 -7.7492 -7.7424 -7.7424 -7.7406 -7.7406 -7.5928 -7.5928 -7.5181 -7.5181 -7.4926 -7.4926 -7.4404 -7.4404 -7.4404 -7.4404 -7.4359 -7.4359 -6.9320 -6.9320 -6.9171 -6.9171 -6.8950 -6.8950 -6.8820 -6.8820 -6.8616 -6.8616 -6.8543 -6.8543 -4.1467 -4.1467 -3.9241 -3.9241 -3.9192 -3.9192 -3.7576 -3.7576 0.6546 0.6546 0.8348 0.8348 1.2940 1.2940 4.0500 4.0500 4.1464 4.1464 4.2542 4.2542 4.7640 4.7640 4.7863 4.7863 4.9603 4.9603 5.0229 5.0229 5.2668 5.2668 5.7172 5.7172 6.1669 6.1669 7.2859 7.2859 7.4270 7.4270 8.4475 8.4475 9.0492 9.0492 9.1325 9.1325 9.1938 9.1938 9.1988 9.1988 9.6320 9.6320 9.7266 9.7266 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 0.9931 0.9931 0.0045 0.0045 0.0000 0.0000 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 7.3535 ev ! total energy = -675.02384317 Ry Harris-Foulkes estimate = -675.02384317 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -220.99414984 Ry hartree contribution = 161.73569727 Ry xc contribution = -251.00829295 Ry ewald contribution = -364.75709481 Ry smearing contrib. (-TS) = -0.00000283 Ry convergence has been achieved in 8 iterations Writing output data file InTe.save init_run : 2.88s CPU 2.99s WALL ( 1 calls) electrons : 79.64s CPU 80.66s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.59s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 68.72s CPU 69.57s WALL ( 9 calls) sum_band : 10.04s CPU 10.15s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.90s CPU 0.91s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 456 calls) cegterg : 66.80s CPU 67.56s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.97s WALL ( 216 calls) addusdens : 0.32s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 42.82s CPU 43.52s WALL ( 965 calls) s_psi : 4.45s CPU 4.47s WALL ( 965 calls) g_psi : 0.04s CPU 0.05s WALL ( 725 calls) cdiaghg : 16.61s CPU 16.57s WALL ( 917 calls) cegterg:over : 2.26s CPU 2.24s WALL ( 725 calls) cegterg:upda : 1.19s CPU 1.34s WALL ( 725 calls) cegterg:last : 0.49s CPU 0.51s WALL ( 216 calls) cdiaghg:chol : 0.65s CPU 0.74s WALL ( 917 calls) cdiaghg:inve : 0.55s CPU 0.51s WALL ( 917 calls) cdiaghg:para : 0.99s CPU 1.03s WALL ( 1834 calls) Called by h_psi: h_psi:vloc : 36.19s CPU 36.88s WALL ( 965 calls) h_psi:vnl : 6.52s CPU 6.56s WALL ( 965 calls) add_vuspsi : 3.49s CPU 3.53s WALL ( 965 calls) General routines calbec : 4.09s CPU 4.10s WALL ( 1181 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 41.34s CPU 42.02s WALL ( 264572 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 27.42s CPU 27.92s WALL ( 264917 calls) PWSCF : 1m28.29s CPU 1m34.31s WALL This run was terminated on: 5:35:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=