Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:45:35 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 39 32 8 2397 1800 248 Max 40 33 9 2406 1821 259 Sum 2831 2349 631 172793 130395 18265 bravais-lattice index = 14 lattice parameter (alat) = 13.0353 a.u. unit-cell volume = 3815.0324 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 193.0000 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)= 13.035330 celldm(2)= 1.085822 celldm(3)= 1.586257 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.085822 0.000000 ) a(3) = ( 0.000000 0.000000 1.586257 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.920961 -0.000000 ) b(3) = ( 0.000000 0.000000 0.630415 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5429110 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7931284 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5429110 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7931284 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5429110 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7931284 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5429110 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7931284 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2101383), wk = 0.0740741 k( 3) = ( 0.0000000 0.3069871 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3069871 0.2101383), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2101383), wk = 0.1481481 k( 7) = ( 0.3333333 0.3069871 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3069871 0.2101383), wk = 0.2962963 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 = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 172793 G-vectors FFT dimensions: ( 60, 64, 96) Smooth grid: 130395 G-vectors FFT dimensions: ( 54, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 480, 164) NL pseudopotentials 2.50 Mb ( 240, 684) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2406) G-vector shells 0.01 Mb ( 1223) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.80 Mb ( 480, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 3.42 Mb ( 684, 2, 164) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 135.93058, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 72.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 21.3 secs total energy = -617.06399534 Ry Harris-Foulkes estimate = -618.25532446 Ry estimated scf accuracy < 1.66807625 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.2 total cpu time spent up to now is 33.3 secs total energy = -617.25797485 Ry Harris-Foulkes estimate = -618.51564322 Ry estimated scf accuracy < 2.73981742 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 42.9 secs total energy = -617.83580268 Ry Harris-Foulkes estimate = -617.86165214 Ry estimated scf accuracy < 0.05701499 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-05, avg # of iterations = 9.4 total cpu time spent up to now is 58.9 secs total energy = -617.85333716 Ry Harris-Foulkes estimate = -617.85439613 Ry estimated scf accuracy < 0.00406279 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 6.6 total cpu time spent up to now is 72.4 secs total energy = -617.85413295 Ry Harris-Foulkes estimate = -617.85414782 Ry estimated scf accuracy < 0.00020729 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 3.0 total cpu time spent up to now is 84.2 secs total energy = -617.85418640 Ry Harris-Foulkes estimate = -617.85423402 Ry estimated scf accuracy < 0.00011236 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 93.3 secs total energy = -617.85421231 Ry Harris-Foulkes estimate = -617.85421350 Ry estimated scf accuracy < 0.00000529 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 104.8 secs total energy = -617.85421418 Ry Harris-Foulkes estimate = -617.85421453 Ry estimated scf accuracy < 0.00000221 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 114.2 secs total energy = -617.85421449 Ry Harris-Foulkes estimate = -617.85421448 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 125.0 secs total energy = -617.85421454 Ry Harris-Foulkes estimate = -617.85421455 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 135.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16319 PWs) bands (ev): -21.0628 -21.0628 -21.0595 -21.0595 -21.0591 -21.0591 -21.0569 -21.0569 -8.8046 -8.8046 -8.7839 -8.7839 -8.3216 -8.3216 -8.1790 -8.1790 -7.8071 -7.8071 -7.7127 -7.7127 -7.6510 -7.6510 -7.6280 -7.6280 -6.5593 -6.5593 -6.4179 -6.4179 -6.2301 -6.2301 -6.1205 -6.1205 -6.0638 -6.0638 -6.0066 -6.0066 -5.9199 -5.9199 -5.8076 -5.8076 -5.6951 -5.6951 -5.6819 -5.6819 -5.5629 -5.5629 -5.5575 -5.5575 -5.5020 -5.5020 -5.3778 -5.3778 -5.2953 -5.2953 -5.1415 -5.1415 -3.8718 -3.8718 -3.3927 -3.3927 -3.3548 -3.3548 -2.7514 -2.7514 0.6092 0.6092 0.7188 0.7188 0.9092 0.9092 1.2202 1.2202 1.3537 1.3537 1.5902 1.5902 1.6132 1.6132 1.6935 1.6935 1.9176 1.9176 1.9750 1.9750 3.1110 3.1110 3.1302 3.1302 3.2747 3.2747 3.6736 3.6736 3.7108 3.7108 3.7677 3.7677 3.8871 3.8871 4.0155 4.0155 4.1034 4.1034 4.2140 4.2140 4.2369 4.2369 4.3429 4.3429 4.4024 4.4024 4.4296 4.4296 4.4687 4.4687 4.4992 4.4992 4.5564 4.5564 4.6512 4.6512 4.8423 4.8423 4.9719 4.9719 5.0906 5.0906 5.2262 5.2262 5.2653 5.2653 5.3467 5.3467 5.4220 5.4220 5.5217 5.5217 7.5575 7.5575 7.7369 7.7369 7.9092 7.9092 7.9904 7.9904 8.3733 8.3733 8.5771 8.5771 8.7295 8.7295 8.8385 8.8385 9.1065 9.1065 9.2043 9.2043 9.3084 9.3084 9.4353 9.4353 9.4902 9.4902 10.0715 10.0720 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2101 ( 16296 PWs) bands (ev): -21.0623 -21.0623 -21.0609 -21.0609 -21.0580 -21.0580 -21.0572 -21.0572 -8.8000 -8.8000 -8.7897 -8.7897 -8.2926 -8.2926 -8.2234 -8.2234 -7.7573 -7.7573 -7.6966 -7.6966 -7.6784 -7.6784 -7.6561 -7.6561 -6.4794 -6.4794 -6.3847 -6.3847 -6.2847 -6.2847 -6.2309 -6.2309 -6.0719 -6.0719 -5.9962 -5.9962 -5.8523 -5.8523 -5.8098 -5.8098 -5.6902 -5.6902 -5.6670 -5.6670 -5.6134 -5.6134 -5.5307 -5.5307 -5.4313 -5.4313 -5.3913 -5.3913 -5.3334 -5.3334 -5.2194 -5.2194 -3.7351 -3.7351 -3.4799 -3.4799 -3.2200 -3.2200 -2.9029 -2.9029 0.6053 0.6053 0.6522 0.6522 1.0984 1.0984 1.2820 1.2820 1.4139 1.4139 1.4911 1.4911 1.5346 1.5346 1.6267 1.6267 1.9267 1.9267 1.9486 1.9486 3.2353 3.2353 3.2839 3.2839 3.3421 3.3421 3.5822 3.5822 3.7661 3.7661 3.7819 3.7819 3.8254 3.8254 3.9247 3.9247 3.9477 3.9477 4.0365 4.0365 4.1195 4.1195 4.2252 4.2252 4.3747 4.3747 4.4133 4.4133 4.5435 4.5435 4.5728 4.5728 4.7614 4.7614 4.8077 4.8077 4.8815 4.8815 5.0933 5.0933 5.1251 5.1251 5.1449 5.1449 5.2392 5.2392 5.2891 5.2891 5.3659 5.3659 5.4660 5.4660 7.5198 7.5198 7.6190 7.6190 7.9254 7.9254 8.0820 8.0820 8.5231 8.5231 8.7347 8.7347 8.8238 8.8238 8.8603 8.8603 8.9400 8.9400 9.0549 9.0549 9.1868 9.1868 9.3848 9.3848 9.6560 9.6560 9.9266 9.9266 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3070-0.0000 ( 16282 PWs) bands (ev): -21.0614 -21.0614 -21.0595 -21.0595 -21.0592 -21.0592 -21.0583 -21.0583 -8.6912 -8.6912 -8.6601 -8.6601 -8.4455 -8.4455 -8.3720 -8.3720 -7.7571 -7.7571 -7.7147 -7.7147 -7.6760 -7.6760 -7.6639 -7.6639 -6.5203 -6.5203 -6.4641 -6.4641 -6.1889 -6.1889 -6.1101 -6.1101 -6.0234 -6.0234 -5.9590 -5.9590 -5.9077 -5.9077 -5.8483 -5.8483 -5.7136 -5.7136 -5.6940 -5.6940 -5.6587 -5.6587 -5.5945 -5.5945 -5.4202 -5.4202 -5.3787 -5.3787 -5.2696 -5.2696 -5.1850 -5.1850 -3.6652 -3.6652 -3.4042 -3.4042 -3.1979 -3.1979 -2.9275 -2.9275 0.8239 0.8239 0.8600 0.8600 1.1406 1.1406 1.2628 1.2628 1.4835 1.4835 1.5714 1.5714 1.6831 1.6831 1.7197 1.7197 1.8080 1.8080 1.8868 1.8868 2.1085 2.1085 2.4936 2.4936 3.2128 3.2128 3.2997 3.2997 3.7953 3.7953 3.8486 3.8486 3.8617 3.8617 3.9719 3.9719 4.1450 4.1450 4.1487 4.1487 4.2424 4.2424 4.3115 4.3115 4.4296 4.4296 4.5208 4.5208 4.5388 4.5388 4.6827 4.6827 4.8349 4.8349 4.9425 4.9425 4.9786 4.9786 5.0393 5.0393 5.1033 5.1033 5.2265 5.2265 5.3625 5.3625 5.3742 5.3742 5.3936 5.3936 5.4380 5.4380 7.6944 7.6944 7.8481 7.8481 7.9481 7.9481 8.1057 8.1057 8.3871 8.3871 8.5226 8.5226 8.6529 8.6529 8.7546 8.7546 8.8723 8.8723 8.8929 8.8929 9.2418 9.2418 9.3883 9.3883 9.7216 9.7216 9.9485 9.9485 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3070 0.2101 ( 16269 PWs) bands (ev): -21.0610 -21.0610 -21.0602 -21.0602 -21.0587 -21.0587 -21.0584 -21.0584 -8.6846 -8.6846 -8.6691 -8.6691 -8.4296 -8.4296 -8.3931 -8.3931 -7.7321 -7.7321 -7.7032 -7.7032 -7.6891 -7.6891 -7.6779 -7.6779 -6.4382 -6.4382 -6.3845 -6.3845 -6.2516 -6.2516 -6.1892 -6.1892 -6.0825 -6.0825 -6.0543 -6.0543 -5.9493 -5.9493 -5.8903 -5.8903 -5.6636 -5.6636 -5.6135 -5.6135 -5.5553 -5.5553 -5.5408 -5.5408 -5.4051 -5.4051 -5.3714 -5.3714 -5.3243 -5.3243 -5.2467 -5.2467 -3.5479 -3.5479 -3.3159 -3.3159 -3.2814 -3.2814 -3.0446 -3.0446 0.8421 0.8421 0.9454 0.9454 1.1455 1.1455 1.3170 1.3170 1.4683 1.4683 1.5180 1.5180 1.6236 1.6236 1.6783 1.6783 1.7926 1.7926 1.8530 1.8530 2.1863 2.1863 2.3633 2.3633 3.3633 3.3633 3.5386 3.5386 3.7233 3.7233 3.8325 3.8325 3.8927 3.8927 3.9238 3.9238 3.9994 3.9994 4.1560 4.1560 4.1776 4.1776 4.3181 4.3181 4.4331 4.4331 4.5205 4.5205 4.5979 4.5979 4.6498 4.6498 4.9221 4.9221 4.9528 4.9528 4.9972 4.9972 5.1121 5.1121 5.1686 5.1686 5.1958 5.1958 5.2287 5.2287 5.2923 5.2923 5.3074 5.3074 5.4594 5.4594 7.6269 7.6269 7.7216 7.7216 7.8426 7.8426 7.9335 7.9335 8.6008 8.6008 8.7296 8.7296 8.8152 8.8152 8.8998 8.8998 8.9202 8.9202 9.0730 9.0730 9.1057 9.1057 9.2836 9.2836 9.7518 9.7518 9.8960 9.8960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 16294 PWs) bands (ev): -21.0618 -21.0618 -21.0600 -21.0600 -21.0588 -21.0588 -21.0575 -21.0575 -8.7950 -8.7950 -8.7850 -8.7850 -8.2226 -8.2226 -8.1325 -8.1325 -7.8124 -7.8124 -7.7226 -7.7226 -7.6683 -7.6683 -7.6647 -7.6647 -6.6259 -6.6259 -6.5056 -6.5056 -6.3439 -6.3439 -6.2855 -6.2855 -6.1659 -6.1659 -6.0567 -6.0567 -5.9657 -5.9657 -5.9223 -5.9223 -5.6523 -5.6523 -5.6302 -5.6302 -5.5333 -5.5333 -5.4635 -5.4635 -5.3645 -5.3645 -5.3361 -5.3361 -5.2810 -5.2810 -5.2321 -5.2321 -3.5969 -3.5969 -3.3357 -3.3357 -2.9645 -2.9645 -2.6358 -2.6358 0.6390 0.6390 0.8300 0.8300 0.9913 0.9913 1.0139 1.0139 1.2904 1.2904 1.3870 1.3870 1.6675 1.6675 1.7823 1.7823 1.9464 1.9464 2.0383 2.0383 3.2273 3.2273 3.2310 3.2310 3.3761 3.3761 3.3829 3.3829 3.6738 3.6738 3.7737 3.7737 3.9005 3.9005 3.9194 3.9194 3.9310 3.9310 4.0009 4.0009 4.2057 4.2057 4.2167 4.2167 4.2744 4.2744 4.3498 4.3498 4.4105 4.4105 4.4250 4.4250 4.4440 4.4440 4.5590 4.5590 4.6008 4.6008 4.6800 4.6800 4.7127 4.7127 4.7489 4.7489 4.9751 4.9751 4.9919 4.9919 5.4582 5.4582 5.6925 5.6925 7.8718 7.8718 8.1762 8.1762 8.3205 8.3205 8.5397 8.5397 8.7014 8.7014 8.8533 8.8533 8.9443 8.9443 9.0288 9.0288 9.1988 9.1988 9.3125 9.3125 9.4098 9.4098 9.4508 9.4508 9.6291 9.6291 10.1817 10.1818 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2101 ( 16318 PWs) bands (ev): -21.0615 -21.0615 -21.0607 -21.0607 -21.0583 -21.0583 -21.0577 -21.0577 -8.7948 -8.7948 -8.7876 -8.7876 -8.2043 -8.2043 -8.1552 -8.1552 -7.8101 -7.8101 -7.7454 -7.7454 -7.6567 -7.6567 -7.6420 -7.6420 -6.5700 -6.5700 -6.5058 -6.5058 -6.4101 -6.4101 -6.3206 -6.3206 -6.1164 -6.1164 -6.0355 -6.0355 -5.9436 -5.9436 -5.9252 -5.9252 -5.6691 -5.6691 -5.6547 -5.6547 -5.6246 -5.6246 -5.5268 -5.5268 -5.3762 -5.3762 -5.3189 -5.3189 -5.2061 -5.2061 -5.1682 -5.1682 -3.5324 -3.5324 -3.4012 -3.4012 -2.8845 -2.8845 -2.7201 -2.7201 0.6449 0.6449 0.8171 0.8171 1.0105 1.0105 1.1609 1.1609 1.2474 1.2474 1.3650 1.3650 1.6647 1.6647 1.7382 1.7382 1.8855 1.8855 1.9457 1.9457 3.1659 3.1659 3.2388 3.2388 3.3998 3.3998 3.5049 3.5049 3.6893 3.6893 3.7585 3.7585 3.8820 3.8820 3.9753 3.9753 4.0567 4.0567 4.0757 4.0757 4.0973 4.0973 4.1863 4.1863 4.2429 4.2429 4.3247 4.3247 4.4103 4.4103 4.4535 4.4535 4.5052 4.5052 4.5150 4.5150 4.5359 4.5359 4.7004 4.7004 4.7916 4.7916 4.8231 4.8231 4.9647 4.9647 5.0408 5.0408 5.4218 5.4218 5.5166 5.5166 7.8260 7.8260 8.0388 8.0388 8.1793 8.1793 8.3582 8.3582 8.8218 8.8218 8.8917 8.8917 9.1056 9.1056 9.1795 9.1795 9.2095 9.2095 9.4028 9.4028 9.4259 9.4259 9.5450 9.5450 9.7289 9.7289 10.0411 10.0411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3070-0.0000 ( 16313 PWs) bands (ev): -21.0608 -21.0608 -21.0597 -21.0597 -21.0591 -21.0591 -21.0586 -21.0586 -8.6696 -8.6696 -8.6513 -8.6513 -8.3831 -8.3831 -8.3317 -8.3317 -7.8207 -7.8207 -7.7317 -7.7317 -7.6797 -7.6797 -7.6494 -7.6494 -6.6404 -6.6404 -6.4614 -6.4614 -6.3776 -6.3776 -6.3023 -6.3023 -6.0478 -6.0478 -5.9981 -5.9981 -5.9518 -5.9518 -5.9285 -5.9285 -5.6497 -5.6497 -5.6128 -5.6128 -5.5938 -5.5938 -5.5599 -5.5599 -5.4039 -5.4039 -5.3397 -5.3397 -5.2691 -5.2691 -5.1684 -5.1684 -3.3823 -3.3823 -3.1414 -3.1414 -3.0559 -3.0559 -2.8070 -2.8070 0.7682 0.7682 0.9732 0.9732 1.0288 1.0288 1.2412 1.2412 1.2884 1.2884 1.5132 1.5132 1.6971 1.6971 1.7450 1.7450 1.8492 1.8492 1.9901 1.9901 2.2989 2.2989 2.5582 2.5582 3.2414 3.2414 3.2719 3.2719 3.5626 3.5626 3.7534 3.7534 3.7647 3.7647 3.9038 3.9038 4.0583 4.0583 4.1618 4.1618 4.2006 4.2006 4.2492 4.2492 4.3098 4.3098 4.3597 4.3597 4.4305 4.4305 4.4692 4.4692 4.4888 4.4888 4.5686 4.5686 4.7001 4.7001 4.8097 4.8097 4.8989 4.8989 4.9394 4.9394 5.1708 5.1708 5.4025 5.4025 5.4176 5.4176 5.6632 5.6632 7.9079 7.9079 8.1091 8.1091 8.2431 8.2431 8.3863 8.3863 8.7301 8.7301 8.8427 8.8427 8.9378 8.9378 8.9887 8.9887 9.1272 9.1272 9.1912 9.1912 9.2845 9.2845 9.3830 9.3830 9.9461 9.9462 10.0228 10.0229 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3070 0.2101 ( 16306 PWs) bands (ev): -21.0606 -21.0606 -21.0601 -21.0601 -21.0589 -21.0589 -21.0587 -21.0587 -8.6672 -8.6672 -8.6572 -8.6572 -8.3751 -8.3751 -8.3498 -8.3498 -7.7848 -7.7848 -7.7293 -7.7293 -7.6819 -7.6819 -7.6595 -7.6595 -6.5723 -6.5723 -6.4686 -6.4686 -6.3879 -6.3879 -6.3428 -6.3428 -6.1145 -6.1145 -6.0572 -6.0572 -5.9767 -5.9767 -5.9315 -5.9315 -5.6267 -5.6267 -5.5980 -5.5980 -5.5338 -5.5338 -5.4925 -5.4925 -5.4060 -5.4060 -5.3440 -5.3440 -5.2615 -5.2615 -5.2016 -5.2016 -3.3233 -3.3233 -3.2027 -3.2027 -2.9958 -2.9958 -2.8714 -2.8714 0.8042 0.8042 0.9496 0.9496 1.0728 1.0728 1.1688 1.1688 1.3731 1.3731 1.4884 1.4884 1.6938 1.6938 1.7381 1.7381 1.8217 1.8217 1.9375 1.9375 2.3674 2.3674 2.4929 2.4929 3.2861 3.2861 3.3689 3.3689 3.4756 3.4756 3.6363 3.6363 3.8134 3.8134 3.9468 3.9468 3.9935 3.9935 4.1424 4.1424 4.1638 4.1638 4.2021 4.2021 4.2741 4.2741 4.3349 4.3349 4.4494 4.4494 4.5586 4.5586 4.5942 4.5942 4.6792 4.6792 4.7482 4.7482 4.8051 4.8051 4.8972 4.8972 5.0148 5.0148 5.2006 5.2006 5.3215 5.3215 5.4180 5.4180 5.5329 5.5329 7.8777 7.8777 8.0425 8.0425 8.1530 8.1530 8.3018 8.3018 8.7904 8.7904 8.8788 8.8788 9.0512 9.0512 9.0826 9.0826 9.1764 9.1764 9.2403 9.2403 9.3328 9.3328 9.4143 9.4143 9.8381 9.8382 9.8961 9.8962 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2966 ev ! total energy = -617.85421455 Ry Harris-Foulkes estimate = -617.85421455 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.72461244 Ry hartree contribution = 66.71290094 Ry xc contribution = -209.03749012 Ry ewald contribution = -460.80501293 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaTeS3.save init_run : 3.32s CPU 3.49s WALL ( 1 calls) electrons : 126.78s CPU 127.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.71s CPU 2.75s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 108.79s CPU 109.58s WALL ( 11 calls) sum_band : 14.70s CPU 14.81s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.09s WALL ( 12 calls) newd : 3.26s CPU 3.33s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.24s WALL ( 184 calls) cegterg : 104.50s CPU 105.21s WALL ( 88 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.24s WALL ( 88 calls) addusdens : 1.13s CPU 1.14s WALL ( 11 calls) Called by *egterg: h_psi : 62.16s CPU 62.91s WALL ( 448 calls) s_psi : 9.71s CPU 9.76s WALL ( 448 calls) g_psi : 0.08s CPU 0.08s WALL ( 352 calls) cdiaghg : 24.37s CPU 24.41s WALL ( 440 calls) cegterg:over : 4.17s CPU 4.14s WALL ( 352 calls) cegterg:upda : 2.98s CPU 2.98s WALL ( 352 calls) cegterg:last : 1.10s CPU 1.12s WALL ( 88 calls) cdiaghg:chol : 1.10s CPU 1.07s WALL ( 440 calls) cdiaghg:inve : 0.78s CPU 0.84s WALL ( 440 calls) cdiaghg:para : 1.78s CPU 1.82s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 46.62s CPU 47.32s WALL ( 448 calls) h_psi:vnl : 15.46s CPU 15.47s WALL ( 448 calls) add_vuspsi : 8.17s CPU 8.17s WALL ( 448 calls) General routines calbec : 9.82s CPU 9.83s WALL ( 536 calls) fft : 0.25s CPU 0.23s WALL ( 356 calls) ffts : 0.03s CPU 0.05s WALL ( 92 calls) fftw : 53.14s CPU 53.91s WALL ( 190384 calls) interpolate : 0.11s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 32.46s CPU 32.95s WALL ( 190832 calls) PWSCF : 2m17.53s CPU 2m21.12s WALL This run was terminated on: 23:47:56 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=