Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:34 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 71 59 16 3298 2439 352 Max 72 60 17 3304 2458 356 Sum 5179 4251 1177 237787 176387 25457 bravais-lattice index = 14 lattice parameter (alat) = 16.4655 a.u. unit-cell volume = 3693.9880 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 16.465526 celldm(2)= 1.000000 celldm(3)= 1.107173 celldm(4)= 0.498000 celldm(5)= 0.498000 celldm(6)= 0.164987 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.164987 0.986296 0.000000 ) a(3) = ( 0.551372 0.466800 0.838999 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.167279 -0.564107 ) b(2) = ( 0.000000 1.013895 -0.564107 ) b(3) = ( 0.000000 0.000000 1.191896 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Zr 4.00 91.22400 Zr( 1.00) Br 7.00 79.90400 Br( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3972988), wk = 0.0740741 k( 3) = ( 0.0000000 0.3379649 -0.1880358), wk = 0.0740741 k( 4) = ( 0.0000000 0.3379649 0.2092630), wk = 0.0740741 k( 5) = ( 0.0000000 0.3379649 -0.5853346), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0557598 -0.1880358), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0557598 0.2092630), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0557598 -0.5853346), wk = 0.0740741 k( 9) = ( 0.3333333 0.2822051 -0.3760717), wk = 0.0740741 k( 10) = ( 0.3333333 0.2822051 0.0212271), wk = 0.0740741 k( 11) = ( 0.3333333 0.2822051 -0.7733704), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3937247 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3937247 0.3972988), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3937247 -0.3972988), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 237787 G-vectors FFT dimensions: ( 81, 81, 96) Smooth grid: 176387 G-vectors FFT dimensions: ( 75, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 624, 122) NL pseudopotentials 1.47 Mb ( 312, 308) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 3304) G-vector shells 0.02 Mb ( 3190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.65 Mb ( 624, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.15 Mb ( 308, 2, 122) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 101.99456, renormalised to 102.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 70.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 = 5.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.5 secs total energy = -432.86142468 Ry Harris-Foulkes estimate = -433.24471576 Ry estimated scf accuracy < 0.53624692 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 3.5 total cpu time spent up to now is 57.0 secs total energy = -432.87104195 Ry Harris-Foulkes estimate = -433.23159600 Ry estimated scf accuracy < 0.75385771 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 73.4 secs total energy = -433.05147002 Ry Harris-Foulkes estimate = -433.10541263 Ry estimated scf accuracy < 0.14695481 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 87.9 secs total energy = -433.07388702 Ry Harris-Foulkes estimate = -433.07999840 Ry estimated scf accuracy < 0.01298507 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.6 total cpu time spent up to now is 104.2 secs total energy = -433.07746587 Ry Harris-Foulkes estimate = -433.07800397 Ry estimated scf accuracy < 0.00135819 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 4.3 total cpu time spent up to now is 123.1 secs total energy = -433.07789129 Ry Harris-Foulkes estimate = -433.07797657 Ry estimated scf accuracy < 0.00027042 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 135.8 secs total energy = -433.07790860 Ry Harris-Foulkes estimate = -433.07792661 Ry estimated scf accuracy < 0.00004304 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 3.8 total cpu time spent up to now is 152.3 secs total energy = -433.07791975 Ry Harris-Foulkes estimate = -433.07792274 Ry estimated scf accuracy < 0.00000737 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-09, avg # of iterations = 2.7 total cpu time spent up to now is 168.2 secs total energy = -433.07792086 Ry Harris-Foulkes estimate = -433.07792181 Ry estimated scf accuracy < 0.00000250 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 2.1 total cpu time spent up to now is 181.3 secs total energy = -433.07792127 Ry Harris-Foulkes estimate = -433.07792131 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-11, avg # of iterations = 3.1 total cpu time spent up to now is 199.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22107 PWs) bands (ev): -11.7036 -11.7036 -11.2729 -11.2729 -11.1771 -11.1771 -11.1298 -11.1298 -11.0329 -11.0329 -11.0161 -11.0161 -11.0127 -11.0127 -10.9738 -10.9738 -10.9635 -10.9635 -10.9477 -10.9477 -10.2266 -10.2266 -8.1128 -8.1128 -8.0650 -8.0650 -5.6766 -5.6766 -1.7693 -1.7693 -1.4225 -1.4225 -1.0805 -1.0805 -1.0355 -1.0355 -0.9068 -0.9068 -0.7853 -0.7853 -0.7105 -0.7105 -0.5892 -0.5892 -0.5540 -0.5540 -0.2673 -0.2673 -0.2577 -0.2577 -0.0604 -0.0604 0.0366 0.0366 0.1874 0.1874 0.2495 0.2495 0.3599 0.3599 0.5500 0.5500 0.6101 0.6101 0.7303 0.7303 0.7513 0.7513 0.8942 0.8942 1.0975 1.0975 1.1519 1.1519 1.2170 1.2170 1.2238 1.2238 1.3592 1.3592 1.4148 1.4148 1.4829 1.4829 1.5529 1.5529 1.6854 1.6854 1.6891 1.6891 1.8603 1.8603 1.8762 1.8762 2.0699 2.0699 2.1276 2.1276 2.1805 2.1805 2.3066 2.3066 3.6776 3.6776 4.4356 4.4356 4.7679 4.7679 4.9684 4.9684 5.0336 5.0336 5.2363 5.2363 5.3019 5.3019 5.4382 5.4382 5.6134 5.6134 6.2032 6.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3973 ( 22057 PWs) bands (ev): -11.6573 -11.6573 -11.2827 -11.2827 -11.1999 -11.1999 -11.1970 -11.1970 -11.0560 -11.0560 -11.0348 -11.0348 -10.9859 -10.9859 -10.9663 -10.9663 -10.9431 -10.9431 -10.9294 -10.9294 -10.2090 -10.2090 -8.1045 -8.1045 -8.0612 -8.0612 -5.6650 -5.6650 -1.7950 -1.7950 -1.4724 -1.4724 -1.2131 -1.2131 -1.0484 -1.0484 -0.8624 -0.8624 -0.7436 -0.7436 -0.5604 -0.5604 -0.5119 -0.5119 -0.3756 -0.3756 -0.2877 -0.2877 -0.2077 -0.2077 -0.0817 -0.0817 0.0797 0.0797 0.0946 0.0946 0.1388 0.1388 0.2288 0.2288 0.4243 0.4243 0.4624 0.4624 0.5703 0.5703 0.6871 0.6871 0.7778 0.7778 1.1141 1.1141 1.1869 1.1869 1.2510 1.2510 1.2822 1.2822 1.3782 1.3782 1.4363 1.4363 1.5528 1.5528 1.6265 1.6265 1.7084 1.7084 1.7787 1.7787 1.8856 1.8856 1.9402 1.9402 2.0575 2.0575 2.1368 2.1368 2.2641 2.2641 2.3352 2.3352 3.8818 3.8818 4.4252 4.4252 4.8133 4.8133 4.9957 4.9957 5.0774 5.0774 5.2143 5.2143 5.2960 5.2960 5.3524 5.3524 5.5133 5.5133 6.1676 6.1676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3380-0.1880 ( 22063 PWs) bands (ev): -11.6499 -11.6499 -11.3012 -11.3012 -11.2295 -11.2295 -11.1421 -11.1421 -11.0602 -11.0602 -11.0115 -11.0115 -10.9992 -10.9992 -10.9671 -10.9671 -10.9478 -10.9478 -10.9330 -10.9330 -10.2296 -10.2296 -8.1078 -8.1078 -8.0504 -8.0504 -5.6594 -5.6594 -1.8950 -1.8950 -1.4867 -1.4867 -1.2114 -1.2114 -1.0391 -1.0391 -0.8734 -0.8734 -0.6956 -0.6956 -0.5165 -0.5165 -0.4492 -0.4492 -0.3177 -0.3177 -0.2407 -0.2407 -0.1132 -0.1132 -0.0714 -0.0714 0.0154 0.0154 0.1483 0.1483 0.2219 0.2219 0.3181 0.3181 0.3728 0.3728 0.4845 0.4845 0.6118 0.6118 0.7301 0.7301 0.8186 0.8186 0.9144 0.9144 1.0775 1.0775 1.1658 1.1658 1.2689 1.2689 1.3508 1.3508 1.4628 1.4628 1.5673 1.5673 1.6280 1.6280 1.6783 1.6783 1.7545 1.7545 1.8217 1.8217 1.8945 1.8945 2.0064 2.0064 2.0649 2.0649 2.2066 2.2066 2.4440 2.4440 3.7538 3.7538 4.3473 4.3473 4.6975 4.6975 5.0048 5.0048 5.0599 5.0599 5.1543 5.1543 5.3201 5.3201 5.4324 5.4324 5.6946 5.6946 6.1386 6.1386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3380 0.2093 ( 22066 PWs) bands (ev): -11.6506 -11.6506 -11.2782 -11.2782 -11.2244 -11.2244 -11.1297 -11.1297 -11.0649 -11.0649 -11.0210 -11.0210 -11.0129 -11.0129 -10.9984 -10.9984 -10.9490 -10.9490 -10.9229 -10.9229 -10.2231 -10.2231 -8.1071 -8.1071 -8.0442 -8.0442 -5.6577 -5.6577 -1.8938 -1.8938 -1.4008 -1.4008 -1.1249 -1.1249 -1.0232 -1.0232 -0.8137 -0.8137 -0.7686 -0.7686 -0.5936 -0.5936 -0.5163 -0.5163 -0.4374 -0.4374 -0.3616 -0.3616 -0.1491 -0.1491 -0.0974 -0.0974 0.0185 0.0185 0.0749 0.0749 0.2160 0.2160 0.3103 0.3103 0.4519 0.4519 0.5393 0.5393 0.6108 0.6108 0.7325 0.7325 0.8597 0.8597 1.0614 1.0614 1.1250 1.1250 1.2055 1.2055 1.2676 1.2676 1.3806 1.3806 1.4410 1.4410 1.5124 1.5124 1.5752 1.5752 1.6911 1.6911 1.7494 1.7494 1.8050 1.8050 1.9474 1.9474 2.0366 2.0366 2.1014 2.1014 2.1955 2.1955 2.3821 2.3821 3.7651 3.7651 4.3793 4.3793 4.8017 4.8017 5.0456 5.0456 5.1547 5.1547 5.1838 5.1838 5.3005 5.3005 5.3913 5.3913 5.4976 5.4976 6.0677 6.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3380-0.5853 ( 22051 PWs) bands (ev): -11.6225 -11.6225 -11.2971 -11.2971 -11.2367 -11.2367 -11.1696 -11.1696 -11.0822 -11.0822 -11.0251 -11.0251 -10.9964 -10.9964 -10.9672 -10.9672 -10.9423 -10.9423 -10.9201 -10.9201 -10.2156 -10.2156 -8.1036 -8.1036 -8.0458 -8.0458 -5.6527 -5.6527 -1.8868 -1.8868 -1.4470 -1.4470 -1.1755 -1.1755 -1.1135 -1.1135 -0.8190 -0.8190 -0.6879 -0.6879 -0.6328 -0.6328 -0.4543 -0.4543 -0.3719 -0.3719 -0.2530 -0.2530 -0.1283 -0.1283 -0.0280 -0.0280 0.0737 0.0737 0.1224 0.1224 0.1714 0.1714 0.2793 0.2793 0.3395 0.3395 0.4681 0.4681 0.5638 0.5638 0.6397 0.6397 0.8496 0.8496 1.0055 1.0055 1.1362 1.1362 1.2040 1.2040 1.2944 1.2944 1.3799 1.3799 1.4497 1.4497 1.5341 1.5341 1.6088 1.6088 1.7048 1.7048 1.7379 1.7379 1.8120 1.8120 1.9268 1.9268 2.0468 2.0468 2.0857 2.0857 2.2493 2.2493 2.3979 2.3979 3.8531 3.8531 4.4265 4.4265 4.8133 4.8133 4.9796 4.9796 5.0928 5.0928 5.2462 5.2462 5.2856 5.2856 5.3674 5.3674 5.5616 5.5616 6.0677 6.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0558-0.1880 ( 22063 PWs) bands (ev): -11.6499 -11.6499 -11.3012 -11.3012 -11.2295 -11.2295 -11.1421 -11.1421 -11.0602 -11.0602 -11.0115 -11.0115 -10.9992 -10.9992 -10.9671 -10.9671 -10.9478 -10.9478 -10.9330 -10.9330 -10.2296 -10.2296 -8.1078 -8.1078 -8.0504 -8.0504 -5.6594 -5.6594 -1.8950 -1.8950 -1.4867 -1.4867 -1.2114 -1.2114 -1.0391 -1.0391 -0.8734 -0.8734 -0.6956 -0.6956 -0.5165 -0.5165 -0.4492 -0.4492 -0.3177 -0.3177 -0.2407 -0.2407 -0.1132 -0.1132 -0.0714 -0.0714 0.0154 0.0154 0.1483 0.1483 0.2219 0.2219 0.3181 0.3181 0.3728 0.3728 0.4845 0.4845 0.6118 0.6118 0.7301 0.7301 0.8186 0.8186 0.9144 0.9144 1.0775 1.0775 1.1658 1.1658 1.2689 1.2689 1.3508 1.3508 1.4628 1.4628 1.5673 1.5673 1.6280 1.6280 1.6783 1.6783 1.7545 1.7545 1.8217 1.8217 1.8945 1.8945 2.0064 2.0064 2.0649 2.0649 2.2066 2.2066 2.4440 2.4440 3.7538 3.7538 4.3473 4.3473 4.6975 4.6975 5.0048 5.0048 5.0599 5.0599 5.1543 5.1543 5.3201 5.3201 5.4324 5.4324 5.6946 5.6946 6.1386 6.1386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0558 0.2093 ( 22066 PWs) bands (ev): -11.6506 -11.6506 -11.2782 -11.2782 -11.2244 -11.2244 -11.1297 -11.1297 -11.0649 -11.0649 -11.0210 -11.0210 -11.0129 -11.0129 -10.9984 -10.9984 -10.9490 -10.9490 -10.9229 -10.9229 -10.2231 -10.2231 -8.1071 -8.1071 -8.0442 -8.0442 -5.6577 -5.6577 -1.8938 -1.8938 -1.4008 -1.4008 -1.1249 -1.1249 -1.0232 -1.0232 -0.8137 -0.8137 -0.7686 -0.7686 -0.5936 -0.5936 -0.5163 -0.5163 -0.4374 -0.4374 -0.3616 -0.3616 -0.1491 -0.1491 -0.0974 -0.0974 0.0185 0.0185 0.0749 0.0749 0.2160 0.2160 0.3103 0.3103 0.4519 0.4519 0.5393 0.5393 0.6108 0.6108 0.7325 0.7325 0.8597 0.8597 1.0614 1.0614 1.1250 1.1250 1.2055 1.2055 1.2676 1.2676 1.3806 1.3806 1.4410 1.4410 1.5124 1.5124 1.5752 1.5752 1.6911 1.6911 1.7494 1.7494 1.8050 1.8050 1.9474 1.9474 2.0366 2.0366 2.1014 2.1014 2.1955 2.1955 2.3821 2.3821 3.7651 3.7651 4.3793 4.3793 4.8017 4.8017 5.0456 5.0456 5.1547 5.1547 5.1838 5.1838 5.3005 5.3005 5.3913 5.3913 5.4976 5.4976 6.0677 6.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0558-0.5853 ( 22051 PWs) bands (ev): -11.6225 -11.6225 -11.2971 -11.2971 -11.2367 -11.2367 -11.1696 -11.1696 -11.0822 -11.0822 -11.0251 -11.0251 -10.9964 -10.9964 -10.9672 -10.9672 -10.9423 -10.9423 -10.9201 -10.9201 -10.2156 -10.2156 -8.1036 -8.1036 -8.0458 -8.0458 -5.6527 -5.6527 -1.8868 -1.8868 -1.4470 -1.4470 -1.1755 -1.1755 -1.1135 -1.1135 -0.8190 -0.8190 -0.6879 -0.6879 -0.6328 -0.6328 -0.4543 -0.4543 -0.3719 -0.3719 -0.2530 -0.2530 -0.1283 -0.1283 -0.0280 -0.0280 0.0737 0.0737 0.1224 0.1224 0.1714 0.1714 0.2793 0.2793 0.3395 0.3395 0.4681 0.4681 0.5638 0.5638 0.6397 0.6397 0.8496 0.8496 1.0055 1.0055 1.1362 1.1362 1.2040 1.2040 1.2944 1.2944 1.3799 1.3799 1.4497 1.4497 1.5341 1.5341 1.6088 1.6088 1.7048 1.7048 1.7379 1.7379 1.8120 1.8120 1.9268 1.9268 2.0468 2.0468 2.0857 2.0857 2.2493 2.2493 2.3979 2.3979 3.8531 3.8531 4.4265 4.4265 4.8133 4.8133 4.9796 4.9796 5.0928 5.0928 5.2462 5.2462 5.2856 5.2856 5.3674 5.3674 5.5616 5.5616 6.0677 6.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2822-0.3761 ( 22003 PWs) bands (ev): -11.6125 -11.6125 -11.2829 -11.2829 -11.2555 -11.2555 -11.1689 -11.1689 -11.0677 -11.0677 -11.0381 -11.0381 -11.0205 -11.0205 -10.9682 -10.9682 -10.9222 -10.9222 -10.9083 -10.9083 -10.2450 -10.2450 -8.0923 -8.0923 -8.0421 -8.0421 -5.6452 -5.6452 -1.8507 -1.8507 -1.5428 -1.5428 -1.1494 -1.1494 -1.0755 -1.0755 -0.7930 -0.7930 -0.6029 -0.6029 -0.5673 -0.5673 -0.4669 -0.4669 -0.3740 -0.3740 -0.2256 -0.2256 -0.1202 -0.1202 -0.0567 -0.0567 -0.0048 -0.0048 0.0175 0.0175 0.1939 0.1939 0.3079 0.3079 0.3701 0.3701 0.4708 0.4708 0.5755 0.5755 0.7538 0.7538 0.8233 0.8233 0.9497 0.9497 1.0457 1.0457 1.1029 1.1029 1.1826 1.1826 1.2248 1.2248 1.3957 1.3957 1.5205 1.5205 1.6216 1.6216 1.7268 1.7268 1.8316 1.8316 1.8884 1.8884 1.9781 1.9781 2.0732 2.0732 2.1754 2.1754 2.3124 2.3124 2.3772 2.3772 3.8156 3.8156 4.3867 4.3867 4.7635 4.7635 5.0013 5.0013 5.0884 5.0884 5.1819 5.1819 5.2547 5.2547 5.3196 5.3196 5.5195 5.5195 6.1579 6.1581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2822 0.0212 ( 22045 PWs) bands (ev): -11.6408 -11.6408 -11.2812 -11.2812 -11.1611 -11.1611 -11.1585 -11.1585 -11.0699 -11.0699 -11.0558 -11.0558 -11.0246 -11.0246 -11.0053 -11.0053 -10.9514 -10.9514 -10.8977 -10.8977 -10.2457 -10.2457 -8.0898 -8.0898 -8.0403 -8.0403 -5.6537 -5.6537 -1.8804 -1.8804 -1.4594 -1.4594 -1.3179 -1.3179 -0.9400 -0.9400 -0.7646 -0.7646 -0.6314 -0.6314 -0.5432 -0.5432 -0.4989 -0.4989 -0.3410 -0.3410 -0.2574 -0.2574 -0.2280 -0.2280 -0.0552 -0.0552 -0.0191 -0.0191 0.1111 0.1111 0.1812 0.1812 0.3056 0.3056 0.3820 0.3820 0.5027 0.5027 0.6090 0.6090 0.7075 0.7075 0.8079 0.8079 0.8865 0.8865 1.0769 1.0769 1.1601 1.1601 1.2920 1.2920 1.3718 1.3718 1.4568 1.4568 1.5189 1.5189 1.5753 1.5753 1.7197 1.7197 1.8471 1.8471 1.8935 1.8935 1.9450 1.9450 2.0036 2.0036 2.1496 2.1496 2.2070 2.2070 2.3893 2.3893 3.5913 3.5913 4.3574 4.3574 4.8017 4.8017 5.0102 5.0102 5.0997 5.0997 5.2407 5.2407 5.3071 5.3071 5.3534 5.3534 5.4803 5.4803 6.0121 6.0121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2822-0.7734 ( 22042 PWs) bands (ev): -11.6111 -11.6111 -11.2705 -11.2705 -11.2443 -11.2443 -11.1529 -11.1529 -11.1059 -11.1059 -11.0507 -11.0507 -11.0037 -11.0037 -10.9707 -10.9707 -10.9407 -10.9407 -10.9016 -10.9016 -10.2426 -10.2426 -8.0870 -8.0870 -8.0391 -8.0391 -5.6439 -5.6439 -1.8707 -1.8707 -1.5298 -1.5298 -1.0726 -1.0726 -0.9855 -0.9855 -0.7645 -0.7645 -0.6766 -0.6766 -0.5537 -0.5537 -0.4631 -0.4631 -0.3942 -0.3942 -0.2739 -0.2739 -0.2246 -0.2246 -0.1179 -0.1179 0.0487 0.0487 0.0977 0.0977 0.1940 0.1940 0.2772 0.2772 0.3723 0.3723 0.3939 0.3939 0.5195 0.5195 0.5876 0.5876 0.7165 0.7165 0.9279 0.9279 0.9890 0.9890 1.0537 1.0537 1.2797 1.2797 1.3577 1.3577 1.4292 1.4292 1.5647 1.5647 1.6820 1.6820 1.7548 1.7548 1.9222 1.9222 1.9595 1.9595 2.0184 2.0184 2.0677 2.0677 2.1634 2.1634 2.3179 2.3179 2.4285 2.4285 3.8164 3.8164 4.3401 4.3401 4.8040 4.8040 4.9594 4.9594 5.0341 5.0341 5.2124 5.2124 5.3066 5.3066 5.3934 5.3934 5.5185 5.5185 6.0206 6.0206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3937 0.0000 ( 22066 PWs) bands (ev): -11.6133 -11.6133 -11.2837 -11.2837 -11.2705 -11.2705 -11.1188 -11.1188 -11.1062 -11.1062 -11.0336 -11.0336 -11.0232 -11.0232 -10.9611 -10.9611 -10.9251 -10.9251 -10.9086 -10.9086 -10.2453 -10.2453 -8.0952 -8.0952 -8.0411 -8.0411 -5.6439 -5.6439 -1.9287 -1.9287 -1.5364 -1.5364 -1.1517 -1.1517 -0.8986 -0.8986 -0.7386 -0.7386 -0.6760 -0.6760 -0.6102 -0.6102 -0.4244 -0.4244 -0.3390 -0.3390 -0.2728 -0.2728 -0.0742 -0.0742 -0.0478 -0.0478 0.0263 0.0263 0.0879 0.0879 0.1878 0.1878 0.2316 0.2316 0.3788 0.3788 0.4076 0.4076 0.6053 0.6053 0.6652 0.6652 0.7582 0.7582 0.8881 0.8881 1.0028 1.0028 1.0465 1.0465 1.2016 1.2016 1.2381 1.2381 1.3746 1.3746 1.5073 1.5073 1.6645 1.6645 1.7310 1.7310 1.8495 1.8495 1.8815 1.8815 2.0341 2.0341 2.1303 2.1303 2.1718 2.1718 2.3433 2.3433 2.4019 2.4019 3.8336 3.8336 4.3039 4.3039 4.6868 4.6868 4.9862 4.9862 5.0514 5.0514 5.1629 5.1629 5.2615 5.2615 5.3857 5.3857 5.6824 5.6824 6.1272 6.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3937 0.3973 ( 22073 PWs) bands (ev): -11.6136 -11.6136 -11.2847 -11.2847 -11.2468 -11.2468 -11.1323 -11.1323 -11.0805 -11.0805 -11.0481 -11.0481 -11.0139 -11.0139 -10.9825 -10.9825 -10.9539 -10.9539 -10.9002 -10.9002 -10.2337 -10.2337 -8.0924 -8.0924 -8.0392 -8.0392 -5.6472 -5.6472 -1.9234 -1.9234 -1.4378 -1.4378 -1.2317 -1.2317 -1.0926 -1.0926 -0.7221 -0.7221 -0.6661 -0.6661 -0.5802 -0.5802 -0.4475 -0.4475 -0.3859 -0.3859 -0.2560 -0.2560 -0.1031 -0.1031 -0.0466 -0.0466 0.0570 0.0570 0.0965 0.0965 0.1694 0.1694 0.2146 0.2146 0.3366 0.3366 0.4830 0.4830 0.7160 0.7160 0.7622 0.7622 0.8826 0.8826 0.9292 0.9292 1.0452 1.0452 1.1715 1.1715 1.2468 1.2468 1.3127 1.3127 1.4063 1.4063 1.5305 1.5305 1.5750 1.5750 1.6524 1.6524 1.7842 1.7842 1.8703 1.8703 1.9309 1.9309 2.0318 2.0318 2.1107 2.1107 2.1685 2.1685 2.4431 2.4431 3.7171 3.7171 4.3695 4.3695 4.8130 4.8130 5.0529 5.0529 5.1062 5.1062 5.2083 5.2083 5.3053 5.3053 5.3919 5.3919 5.5066 5.5066 6.0103 6.0103 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3937-0.3973 ( 22073 PWs) bands (ev): -11.6136 -11.6136 -11.2847 -11.2847 -11.2468 -11.2468 -11.1323 -11.1323 -11.0805 -11.0805 -11.0481 -11.0481 -11.0139 -11.0139 -10.9825 -10.9825 -10.9539 -10.9539 -10.9002 -10.9002 -10.2337 -10.2337 -8.0924 -8.0924 -8.0392 -8.0392 -5.6472 -5.6472 -1.9234 -1.9234 -1.4378 -1.4378 -1.2317 -1.2317 -1.0926 -1.0926 -0.7221 -0.7221 -0.6661 -0.6661 -0.5802 -0.5802 -0.4475 -0.4475 -0.3859 -0.3859 -0.2560 -0.2560 -0.1031 -0.1031 -0.0466 -0.0466 0.0570 0.0570 0.0965 0.0965 0.1694 0.1694 0.2146 0.2146 0.3366 0.3366 0.4830 0.4830 0.7160 0.7160 0.7622 0.7622 0.8826 0.8826 0.9292 0.9292 1.0452 1.0452 1.1715 1.1715 1.2468 1.2468 1.3127 1.3127 1.4063 1.4063 1.5305 1.5305 1.5750 1.5750 1.6524 1.6524 1.7842 1.7842 1.8703 1.8703 1.9309 1.9309 2.0318 2.0318 2.1107 2.1107 2.1685 2.1685 2.4431 2.4431 3.7171 3.7171 4.3695 4.3695 4.8130 4.8130 5.0529 5.0529 5.1062 5.1062 5.2083 5.2083 5.3053 5.3053 5.3919 5.3919 5.5066 5.5066 6.0103 6.0103 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8627 ev ! total energy = -433.07792131 Ry Harris-Foulkes estimate = -433.07792131 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.19532876 Ry hartree contribution = 60.51184228 Ry xc contribution = -165.97442041 Ry ewald contribution = -290.42001442 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZrTe2Br5.save init_run : 6.00s CPU 6.21s WALL ( 1 calls) electrons : 188.70s CPU 190.16s WALL ( 1 calls) Called by init_run: wfcinit : 5.48s CPU 5.55s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 161.20s CPU 162.39s WALL ( 12 calls) sum_band : 26.01s CPU 26.22s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.16s WALL ( 12 calls) newd : 1.12s CPU 1.17s WALL ( 12 calls) mix_rho : 0.15s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 350 calls) cegterg : 157.73s CPU 158.77s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.04s WALL ( 168 calls) addusdens : 0.81s CPU 0.82s WALL ( 12 calls) Called by *egterg: h_psi : 121.45s CPU 122.50s WALL ( 660 calls) s_psi : 4.41s CPU 4.34s WALL ( 660 calls) g_psi : 0.10s CPU 0.13s WALL ( 478 calls) cdiaghg : 21.16s CPU 21.24s WALL ( 632 calls) cegterg:over : 5.76s CPU 5.71s WALL ( 478 calls) cegterg:upda : 4.09s CPU 4.09s WALL ( 478 calls) cegterg:last : 1.69s CPU 1.73s WALL ( 168 calls) cdiaghg:chol : 0.85s CPU 0.89s WALL ( 632 calls) cdiaghg:inve : 0.60s CPU 0.62s WALL ( 632 calls) cdiaghg:para : 1.58s CPU 1.52s WALL ( 1264 calls) Called by h_psi: h_psi:vloc : 110.84s CPU 111.81s WALL ( 660 calls) h_psi:vnl : 10.40s CPU 10.42s WALL ( 660 calls) add_vuspsi : 4.80s CPU 4.78s WALL ( 660 calls) General routines calbec : 7.70s CPU 7.74s WALL ( 828 calls) fft : 0.49s CPU 0.49s WALL ( 366 calls) ffts : 0.10s CPU 0.13s WALL ( 96 calls) fftw : 127.41s CPU 128.63s WALL ( 258748 calls) interpolate : 0.26s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 73.15s CPU 73.65s WALL ( 259210 calls) PWSCF : 3m24.02s CPU 3m29.31s WALL This run was terminated on: 4:25: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=