Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26: 1 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 137 84 23 8725 4159 601 Max 138 85 24 8733 4195 605 Sum 4961 3053 833 314275 150489 21659 bravais-lattice index = 14 lattice parameter (alat) = 11.7106 a.u. unit-cell volume = 3148.3788 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 11.710632 celldm(2)= 1.394643 celldm(3)= 1.461820 celldm(4)= 0.274496 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 1.394643 0.000000 ) a(3) = ( 0.000000 0.401264 1.405669 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.717030 -0.204684 ) b(3) = ( 0.000000 0.000000 0.711405 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6973213 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6973213 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2371350), wk = 0.0555556 k( 3) = ( 0.0000000 0.2390099 -0.0682281), wk = 0.0555556 k( 4) = ( 0.0000000 0.2390099 0.1689069), wk = 0.0555556 k( 5) = ( 0.0000000 0.2390099 -0.3053631), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2371350), wk = 0.1111111 k( 8) = ( 0.2500000 0.2390099 -0.0682281), wk = 0.1111111 k( 9) = ( 0.2500000 0.2390099 0.1689069), wk = 0.1111111 k( 10) = ( 0.2500000 0.2390099 -0.3053631), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2371350), wk = 0.0555556 k( 13) = ( -0.5000000 0.2390099 -0.0682281), wk = 0.0555556 k( 14) = ( -0.5000000 0.2390099 0.1689069), wk = 0.0555556 k( 15) = ( -0.5000000 0.2390099 -0.3053631), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 314275 G-vectors FFT dimensions: ( 72, 96, 100) Smooth grid: 150489 G-vectors FFT dimensions: ( 54, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.46 Mb ( 1048, 154) NL pseudopotentials 2.69 Mb ( 524, 336) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 8731) G-vector shells 0.06 Mb ( 8509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.85 Mb ( 1048, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.58 Mb ( 336, 2, 154) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 127.99931, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 4.2 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 total cpu time spent up to now is 30.2 secs total energy = -514.92973086 Ry Harris-Foulkes estimate = -517.63641140 Ry estimated scf accuracy < 3.59236326 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 4.3 total cpu time spent up to now is 56.7 secs total energy = -513.44534667 Ry Harris-Foulkes estimate = -519.29369434 Ry estimated scf accuracy < 16.30601256 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 5.0 total cpu time spent up to now is 83.4 secs total energy = -516.73595815 Ry Harris-Foulkes estimate = -516.93038777 Ry estimated scf accuracy < 0.42812847 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 3.6 total cpu time spent up to now is 102.3 secs total energy = -516.78991185 Ry Harris-Foulkes estimate = -516.82959762 Ry estimated scf accuracy < 0.09421323 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 3.1 total cpu time spent up to now is 120.1 secs total energy = -516.80546452 Ry Harris-Foulkes estimate = -516.81678934 Ry estimated scf accuracy < 0.02672054 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 3.0 total cpu time spent up to now is 136.3 secs total energy = -516.81032716 Ry Harris-Foulkes estimate = -516.81063299 Ry estimated scf accuracy < 0.00092568 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-07, avg # of iterations = 6.3 total cpu time spent up to now is 164.0 secs total energy = -516.81081030 Ry Harris-Foulkes estimate = -516.81084665 Ry estimated scf accuracy < 0.00009813 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 181.7 secs total energy = -516.81082502 Ry Harris-Foulkes estimate = -516.81083294 Ry estimated scf accuracy < 0.00001932 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 199.4 secs total energy = -516.81082970 Ry Harris-Foulkes estimate = -516.81083092 Ry estimated scf accuracy < 0.00000361 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 2.1 total cpu time spent up to now is 218.3 secs total energy = -516.81083043 Ry Harris-Foulkes estimate = -516.81083063 Ry estimated scf accuracy < 0.00000048 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.2 total cpu time spent up to now is 234.9 secs total energy = -516.81083053 Ry Harris-Foulkes estimate = -516.81083053 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-12, avg # of iterations = 3.8 total cpu time spent up to now is 258.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18789 PWs) bands (ev): -19.4623 -19.4623 -19.3787 -19.3787 -19.3595 -19.3595 -19.3044 -19.3044 -14.9299 -14.9299 -14.9191 -14.9191 -14.3470 -14.3470 -14.2910 -14.2910 -13.1283 -13.1283 -13.0677 -13.0677 -13.0606 -13.0606 -13.0186 -13.0186 -12.4977 -12.4977 -12.3675 -12.3675 -10.7461 -10.7461 -10.7150 -10.7150 -9.7473 -9.7473 -9.5802 -9.5802 -7.4921 -7.4921 -7.3887 -7.3887 -7.3738 -7.3738 -7.2981 -7.2981 -5.9212 -5.9212 -5.9073 -5.9073 -4.6608 -4.6608 -4.5357 -4.5357 -4.4057 -4.4057 -3.9582 -3.9582 -3.5388 -3.5388 -3.4938 -3.4938 -3.3408 -3.3408 -3.3157 -3.3157 -3.2311 -3.2311 -3.1331 -3.1331 -2.9702 -2.9702 -2.9203 -2.9203 -2.9074 -2.9074 -2.7624 -2.7624 -2.2909 -2.2909 -2.1230 -2.1230 -1.6742 -1.6742 -1.3870 -1.3870 -1.0542 -1.0542 -0.8786 -0.8786 -0.6504 -0.6504 -0.4034 -0.4034 -0.1940 -0.1940 -0.1889 -0.1889 0.0880 0.0880 0.2175 0.2175 0.2677 0.2677 0.4040 0.4040 0.7102 0.7102 0.7982 0.7982 0.8012 0.8012 0.8471 0.8471 0.8598 0.8598 0.8872 0.8872 1.1764 1.1764 1.2106 1.2106 1.3330 1.3330 1.4755 1.4755 1.6153 1.6153 1.8860 1.8860 3.2130 3.2130 3.5095 3.5095 5.0288 5.0288 5.5789 5.5789 5.8112 5.8112 5.8331 5.8331 6.2599 6.2599 6.4379 6.4379 6.6064 6.6064 6.6706 6.6706 6.8923 6.8923 7.1814 7.1814 7.9754 7.9754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2371 ( 18793 PWs) bands (ev): -19.4622 -19.4622 -19.3787 -19.3787 -19.3595 -19.3595 -19.3044 -19.3044 -14.9324 -14.9324 -14.8988 -14.8988 -14.3957 -14.3957 -14.2840 -14.2840 -13.1180 -13.1180 -13.0940 -13.0940 -13.0710 -13.0710 -12.9938 -12.9938 -12.4001 -12.4001 -12.3830 -12.3830 -10.8217 -10.8217 -10.7287 -10.7287 -9.7185 -9.7185 -9.5854 -9.5854 -7.4810 -7.4810 -7.4546 -7.4546 -7.3872 -7.3872 -7.2648 -7.2648 -5.9352 -5.9352 -5.9087 -5.9087 -4.5574 -4.5574 -4.5077 -4.5077 -4.4080 -4.4080 -3.9356 -3.9356 -3.5140 -3.5140 -3.4953 -3.4953 -3.4019 -3.4019 -3.3353 -3.3353 -3.2340 -3.2340 -3.1447 -3.1447 -2.9950 -2.9950 -2.8266 -2.8266 -2.8214 -2.8214 -2.7468 -2.7468 -2.3111 -2.3111 -2.2503 -2.2503 -1.6647 -1.6647 -1.3549 -1.3549 -1.0680 -1.0680 -0.8808 -0.8808 -0.6379 -0.6379 -0.3256 -0.3256 -0.1538 -0.1538 -0.1195 -0.1195 0.1027 0.1027 0.1256 0.1256 0.1921 0.1921 0.2791 0.2791 0.6155 0.6155 0.7178 0.7178 0.7933 0.7933 0.8418 0.8418 0.8707 0.8707 0.8830 0.8830 1.0603 1.0603 1.1818 1.1818 1.3481 1.3481 1.4237 1.4237 1.7590 1.7590 1.9550 1.9550 3.2367 3.2367 3.4639 3.4639 5.4977 5.4977 5.5803 5.5803 5.7497 5.7497 5.9930 5.9930 6.1521 6.1521 6.3378 6.3378 6.4355 6.4355 6.6472 6.6472 7.0673 7.0673 7.1403 7.1403 7.9292 7.9292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2390-0.0682 ( 18819 PWs) bands (ev): -19.4484 -19.4484 -19.4131 -19.4131 -19.3323 -19.3323 -19.3112 -19.3112 -14.9266 -14.9266 -14.9213 -14.9213 -14.3338 -14.3338 -14.3059 -14.3059 -13.1090 -13.1090 -13.0803 -13.0803 -13.0563 -13.0563 -13.0341 -13.0341 -12.4637 -12.4637 -12.3989 -12.3989 -10.7377 -10.7377 -10.7222 -10.7222 -9.7052 -9.7052 -9.6217 -9.6217 -7.4636 -7.4636 -7.4068 -7.4068 -7.3623 -7.3623 -7.3194 -7.3194 -5.9186 -5.9186 -5.9117 -5.9117 -4.6961 -4.6961 -4.6696 -4.6696 -4.1542 -4.1542 -3.8515 -3.8515 -3.7525 -3.7525 -3.5537 -3.5537 -3.3413 -3.3413 -3.2131 -3.2131 -3.2018 -3.2018 -3.1861 -3.1861 -2.9676 -2.9676 -2.9539 -2.9539 -2.8533 -2.8533 -2.7803 -2.7803 -2.2266 -2.2266 -2.1229 -2.1229 -1.6598 -1.6598 -1.5384 -1.5384 -0.9779 -0.9779 -0.8980 -0.8980 -0.5237 -0.5237 -0.3085 -0.3085 -0.2895 -0.2895 -0.1570 -0.1570 0.0243 0.0243 0.1309 0.1309 0.2769 0.2769 0.3952 0.3952 0.7136 0.7136 0.7474 0.7474 0.8020 0.8020 0.8699 0.8699 0.8802 0.8802 0.9043 0.9043 1.1651 1.1651 1.2485 1.2485 1.3486 1.3486 1.3610 1.3610 1.6366 1.6366 1.7938 1.7938 3.3112 3.3112 3.4587 3.4587 5.1780 5.1780 5.4290 5.4290 5.8188 5.8188 5.8307 5.8307 6.3936 6.3936 6.4971 6.4971 6.5668 6.5668 6.6195 6.6195 6.8972 6.8972 7.0553 7.0553 8.1595 8.1595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2390 0.1689 ( 18795 PWs) bands (ev): -19.4484 -19.4484 -19.4131 -19.4131 -19.3323 -19.3323 -19.3112 -19.3112 -14.9183 -14.9183 -14.9128 -14.9128 -14.3550 -14.3550 -14.3276 -14.3276 -13.1244 -13.1244 -13.0949 -13.0949 -13.0382 -13.0382 -13.0183 -13.0183 -12.4235 -12.4235 -12.3571 -12.3571 -10.7851 -10.7851 -10.7671 -10.7671 -9.6936 -9.6936 -9.6102 -9.6102 -7.4951 -7.4951 -7.4383 -7.4383 -7.3490 -7.3490 -7.3055 -7.3055 -5.9258 -5.9258 -5.9181 -5.9181 -4.6337 -4.6337 -4.5976 -4.5976 -4.1234 -4.1234 -3.8174 -3.8174 -3.7428 -3.7428 -3.5644 -3.5644 -3.4689 -3.4689 -3.3471 -3.3471 -3.1688 -3.1688 -3.1593 -3.1593 -2.9273 -2.9273 -2.8893 -2.8893 -2.8110 -2.8110 -2.6911 -2.6911 -2.2664 -2.2664 -2.1857 -2.1857 -1.6400 -1.6400 -1.4981 -1.4981 -0.9856 -0.9856 -0.9365 -0.9365 -0.5200 -0.5200 -0.2944 -0.2944 -0.2580 -0.2580 -0.1353 -0.1353 0.0603 0.0603 0.1241 0.1241 0.1662 0.1662 0.2528 0.2528 0.6748 0.6748 0.7283 0.7283 0.7509 0.7509 0.8283 0.8283 0.8640 0.8640 0.8914 0.8914 1.0695 1.0695 1.3066 1.3066 1.3333 1.3333 1.4135 1.4135 1.7045 1.7045 1.8306 1.8306 3.2934 3.2934 3.4466 3.4466 5.4064 5.4064 5.7774 5.7774 5.8713 5.8713 5.9003 5.9003 6.0552 6.0552 6.3406 6.3406 6.5075 6.5075 6.5805 6.5805 7.0185 7.0185 7.1723 7.1723 8.0536 8.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2390-0.3054 ( 18758 PWs) bands (ev): -19.4483 -19.4483 -19.4131 -19.4131 -19.3323 -19.3323 -19.3112 -19.3112 -14.9291 -14.9291 -14.9010 -14.9010 -14.3832 -14.3832 -14.2990 -14.2990 -13.1075 -13.1075 -13.0994 -13.0994 -13.0656 -13.0656 -13.0060 -13.0060 -12.4143 -12.4143 -12.3649 -12.3649 -10.8316 -10.8316 -10.7205 -10.7205 -9.6764 -9.6764 -9.6269 -9.6269 -7.4827 -7.4827 -7.4523 -7.4523 -7.3657 -7.3657 -7.2868 -7.2868 -5.9319 -5.9319 -5.9130 -5.9130 -4.6820 -4.6820 -4.5529 -4.5529 -4.1658 -4.1658 -3.7900 -3.7900 -3.6705 -3.6705 -3.5699 -3.5699 -3.5208 -3.5208 -3.3125 -3.3125 -3.2125 -3.2125 -3.0942 -3.0942 -2.9772 -2.9772 -2.8432 -2.8432 -2.7930 -2.7930 -2.7408 -2.7408 -2.2952 -2.2952 -2.2002 -2.2002 -1.6608 -1.6608 -1.4668 -1.4668 -1.0130 -1.0130 -0.8794 -0.8794 -0.5368 -0.5368 -0.2610 -0.2610 -0.2309 -0.2309 -0.1213 -0.1213 0.0459 0.0459 0.0644 0.0644 0.1606 0.1606 0.2580 0.2580 0.6521 0.6521 0.7274 0.7274 0.7985 0.7985 0.8181 0.8181 0.8809 0.8809 0.8903 0.8903 1.1011 1.1011 1.2422 1.2422 1.2991 1.2991 1.4036 1.4036 1.7183 1.7183 1.8611 1.8611 3.3379 3.3379 3.4093 3.4093 5.4320 5.4320 5.7182 5.7182 5.7496 5.7496 5.9944 5.9944 6.1923 6.1923 6.2599 6.2599 6.4860 6.4860 6.6167 6.6167 7.0120 7.0120 7.2325 7.2325 7.8770 7.8770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 18788 PWs) bands (ev): -19.4407 -19.4407 -19.3771 -19.3771 -19.3611 -19.3611 -19.3266 -19.3266 -14.9251 -14.9251 -14.9173 -14.9173 -14.3290 -14.3290 -14.2892 -14.2892 -13.1316 -13.1316 -13.0866 -13.0866 -13.0852 -13.0852 -13.0547 -13.0547 -12.4601 -12.4601 -12.3704 -12.3704 -10.7278 -10.7278 -10.7071 -10.7071 -9.7206 -9.7206 -9.6001 -9.6001 -7.4868 -7.4868 -7.4074 -7.4074 -7.3703 -7.3703 -7.3122 -7.3122 -5.9101 -5.9101 -5.8991 -5.8991 -4.7539 -4.7539 -4.5368 -4.5368 -4.1647 -4.1647 -4.1014 -4.1014 -3.7293 -3.7293 -3.6458 -3.6458 -3.3209 -3.3209 -3.1853 -3.1853 -3.1305 -3.1305 -3.1226 -3.1226 -3.0658 -3.0658 -2.8704 -2.8704 -2.7468 -2.7468 -2.6995 -2.6995 -2.2362 -2.2362 -2.1677 -2.1677 -1.7628 -1.7628 -1.5204 -1.5204 -1.1243 -1.1243 -1.0019 -1.0019 -0.4197 -0.4197 -0.2043 -0.2043 -0.1791 -0.1791 -0.0602 -0.0602 0.0673 0.0673 0.2589 0.2589 0.3691 0.3691 0.4332 0.4332 0.6883 0.6883 0.7624 0.7624 0.8149 0.8149 0.8578 0.8578 0.8728 0.8728 0.9224 0.9224 1.0884 1.0884 1.2393 1.2393 1.2486 1.2486 1.3737 1.3737 1.4991 1.4991 1.7053 1.7053 3.2317 3.2317 3.4349 3.4349 5.2211 5.2211 5.5894 5.5894 5.8799 5.8799 5.9039 5.9039 6.2627 6.2627 6.5115 6.5115 6.5589 6.5589 6.6950 6.6950 6.7106 6.7106 6.9591 6.9591 8.2651 8.2651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2371 ( 18811 PWs) bands (ev): -19.4406 -19.4406 -19.3771 -19.3771 -19.3612 -19.3612 -19.3266 -19.3266 -14.9249 -14.9249 -14.9009 -14.9009 -14.3696 -14.3696 -14.2894 -14.2894 -13.1328 -13.1328 -13.1185 -13.1185 -13.0796 -13.0796 -13.0249 -13.0249 -12.3835 -12.3835 -12.3698 -12.3698 -10.7942 -10.7942 -10.7269 -10.7269 -9.6953 -9.6953 -9.5988 -9.5988 -7.4927 -7.4927 -7.4744 -7.4744 -7.3709 -7.3709 -7.2867 -7.2867 -5.9217 -5.9217 -5.9021 -5.9021 -4.6639 -4.6639 -4.5384 -4.5384 -4.1456 -4.1456 -4.0869 -4.0869 -3.6764 -3.6764 -3.5575 -3.5575 -3.4157 -3.4157 -3.3156 -3.3156 -3.1473 -3.1473 -3.0295 -3.0295 -2.9566 -2.9566 -2.8561 -2.8561 -2.6963 -2.6963 -2.6852 -2.6852 -2.3464 -2.3464 -2.2335 -2.2335 -1.7591 -1.7591 -1.4996 -1.4996 -1.1404 -1.1404 -1.0016 -1.0016 -0.3586 -0.3586 -0.1867 -0.1867 -0.1365 -0.1365 -0.0494 -0.0494 0.1047 0.1047 0.1809 0.1809 0.2958 0.2958 0.3233 0.3233 0.6116 0.6116 0.7064 0.7064 0.7511 0.7511 0.8571 0.8571 0.8899 0.8899 0.9222 0.9222 0.9924 0.9924 1.2047 1.2047 1.2495 1.2495 1.3861 1.3861 1.5834 1.5834 1.7642 1.7642 3.2497 3.2497 3.3983 3.3983 5.5516 5.5516 5.7215 5.7215 5.8071 5.8071 5.9944 5.9944 6.1908 6.1908 6.3468 6.3468 6.5047 6.5047 6.7028 6.7028 7.0062 7.0062 7.2173 7.2173 7.8486 7.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2390-0.0682 ( 18789 PWs) bands (ev): -19.4296 -19.4296 -19.4021 -19.4021 -19.3434 -19.3434 -19.3305 -19.3305 -14.9227 -14.9227 -14.9188 -14.9188 -14.3197 -14.3197 -14.2999 -14.2999 -13.1179 -13.1179 -13.0961 -13.0961 -13.0801 -13.0801 -13.0649 -13.0649 -12.4376 -12.4376 -12.3927 -12.3927 -10.7226 -10.7226 -10.7123 -10.7123 -9.6908 -9.6908 -9.6305 -9.6305 -7.4686 -7.4686 -7.4307 -7.4307 -7.3510 -7.3510 -7.3237 -7.3237 -5.9073 -5.9073 -5.9017 -5.9017 -4.7152 -4.7152 -4.5876 -4.5876 -4.2081 -4.2081 -3.9558 -3.9558 -3.8249 -3.8249 -3.6203 -3.6203 -3.3103 -3.3103 -3.2725 -3.2725 -3.1632 -3.1632 -3.1226 -3.1226 -2.9615 -2.9615 -2.9002 -2.9002 -2.7430 -2.7430 -2.7082 -2.7082 -2.2122 -2.2122 -2.1592 -2.1592 -1.7313 -1.7313 -1.6146 -1.6146 -1.0618 -1.0618 -0.9899 -0.9899 -0.3583 -0.3583 -0.2245 -0.2245 -0.1527 -0.1527 -0.1014 -0.1014 0.1145 0.1145 0.2411 0.2411 0.3444 0.3444 0.4357 0.4357 0.7015 0.7015 0.7474 0.7474 0.7844 0.7844 0.8498 0.8498 0.8706 0.8706 0.8922 0.8922 1.0844 1.0844 1.1823 1.1823 1.2068 1.2068 1.3159 1.3159 1.5943 1.5943 1.7065 1.7065 3.2901 3.2901 3.3933 3.3933 5.3131 5.3131 5.4927 5.4927 5.8446 5.8446 5.8604 5.8604 6.3956 6.3956 6.5172 6.5172 6.5713 6.5713 6.6545 6.6545 6.7886 6.7886 6.9203 6.9203 8.2893 8.2893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2390 0.1689 ( 18785 PWs) bands (ev): -19.4295 -19.4295 -19.4021 -19.4021 -19.3434 -19.3434 -19.3305 -19.3305 -14.9149 -14.9149 -14.9109 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5.9647 5.9647 6.0697 6.0697 6.3396 6.3396 6.5801 6.5801 6.6460 6.6460 6.9630 6.9630 7.2571 7.2571 7.8948 7.8948 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 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-0.3095 -0.3095 -0.1993 -0.1993 -0.1624 -0.1624 -0.0839 -0.0839 0.1304 0.1304 0.1851 0.1851 0.2461 0.2461 0.3426 0.3426 0.6218 0.6218 0.6456 0.6456 0.7373 0.7373 0.8184 0.8184 0.8633 0.8633 0.8930 0.8930 1.1009 1.1009 1.1890 1.1890 1.2371 1.2371 1.3800 1.3800 1.5746 1.5746 1.7638 1.7638 3.3067 3.3067 3.3535 3.3535 5.4917 5.4917 5.7540 5.7540 5.8463 5.8463 6.0047 6.0047 6.2105 6.2105 6.3230 6.3230 6.5505 6.5505 6.6777 6.6777 6.9935 6.9935 7.2651 7.2651 7.8305 7.8305 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 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3.3035 3.3035 3.3051 3.3051 5.6587 5.6587 5.6753 5.6753 5.9572 5.9572 5.9613 5.9613 6.3193 6.3193 6.3311 6.3311 6.6608 6.6608 6.6660 6.6660 7.0745 7.0745 7.0852 7.0852 7.9966 7.9966 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 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k =-0.5000 0.2390-0.3054 ( 18786 PWs) bands (ev): -19.3893 -19.3893 -19.3893 -19.3893 -19.3638 -19.3638 -19.3638 -19.3638 -14.9100 -14.9100 -14.9100 -14.9100 -14.3188 -14.3188 -14.3187 -14.3187 -13.1457 -13.1457 -13.1457 -13.1457 -13.0715 -13.0715 -13.0715 -13.0715 -12.3625 -12.3625 -12.3625 -12.3625 -10.7456 -10.7456 -10.7456 -10.7456 -9.6435 -9.6435 -9.6434 -9.6434 -7.4983 -7.4983 -7.4975 -7.4975 -7.3319 -7.3319 -7.3310 -7.3310 -5.9009 -5.9009 -5.9009 -5.9009 -4.5601 -4.5601 -4.5589 -4.5589 -4.2251 -4.2251 -4.2239 -4.2239 -3.6201 -3.6201 -3.6189 -3.6189 -3.3608 -3.3608 -3.3595 -3.3595 -3.0655 -3.0655 -3.0635 -3.0635 -2.9057 -2.9057 -2.9048 -2.9048 -2.5780 -2.5780 -2.5768 -2.5768 -2.3391 -2.3391 -2.3385 -2.3385 -1.6739 -1.6739 -1.6680 -1.6680 -1.1206 -1.1206 -1.1201 -1.1201 -0.2144 -0.2144 -0.2055 -0.2055 -0.0583 -0.0583 -0.0551 -0.0551 0.3367 0.3367 0.3667 0.3667 0.4268 0.4268 0.4396 0.4396 0.5635 0.5635 0.5805 0.5805 0.6856 0.6856 0.7296 0.7296 0.8898 0.8898 0.8946 0.8946 1.0456 1.0456 1.0512 1.0512 1.2118 1.2118 1.2218 1.2218 1.5848 1.5848 1.5889 1.5889 3.2939 3.2939 3.2945 3.2945 5.6426 5.6426 5.6473 5.6473 5.9736 5.9736 5.9749 5.9749 6.3525 6.3525 6.3546 6.3546 6.6745 6.6745 6.6757 6.6757 7.0737 7.0737 7.0827 7.0827 8.0127 8.0159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.4092 ev ! total energy = -516.81083053 Ry Harris-Foulkes estimate = -516.81083053 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.40812493 Ry hartree contribution = 206.34249444 Ry xc contribution = -154.07600346 Ry ewald contribution = -256.66919659 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file C3Br2O.save init_run : 12.87s CPU 8.49s WALL ( 1 calls) electrons : 349.19s CPU 248.66s WALL ( 1 calls) Called by init_run: wfcinit : 10.80s CPU 6.89s WALL ( 1 calls) potinit : 0.46s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 280.65s CPU 212.72s WALL ( 12 calls) sum_band : 65.65s CPU 34.36s WALL ( 12 calls) v_of_rho : 0.43s CPU 0.22s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.41s CPU 0.20s WALL ( 13 calls) newd : 1.77s CPU 0.96s WALL ( 13 calls) mix_rho : 0.38s CPU 0.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.31s CPU 0.70s WALL ( 375 calls) cegterg : 271.47s CPU 207.76s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.75s CPU 0.87s WALL ( 180 calls) addusdens : 1.84s CPU 1.20s WALL ( 12 calls) Called by *egterg: h_psi : 194.56s CPU 130.77s WALL ( 803 calls) s_psi : 10.70s CPU 10.00s WALL ( 803 calls) g_psi : 0.36s CPU 0.36s WALL ( 608 calls) cdiaghg : 35.90s CPU 36.31s WALL ( 788 calls) cegterg:over : 12.42s CPU 12.43s WALL ( 608 calls) cegterg:upda : 10.91s CPU 10.96s WALL ( 608 calls) cegterg:last : 3.68s CPU 3.68s WALL ( 180 calls) cdiaghg:chol : 2.32s CPU 2.34s WALL ( 788 calls) cdiaghg:inve : 1.79s CPU 1.77s WALL ( 788 calls) cdiaghg:para : 3.12s CPU 3.25s WALL ( 1576 calls) Called by h_psi: h_psi:vloc : 164.92s CPU 106.19s WALL ( 803 calls) h_psi:vnl : 27.92s CPU 23.37s WALL ( 803 calls) add_vuspsi : 11.56s CPU 9.95s WALL ( 803 calls) General routines calbec : 28.58s CPU 19.65s WALL ( 983 calls) fft : 1.09s CPU 0.56s WALL ( 387 calls) ffts : 0.19s CPU 0.10s WALL ( 100 calls) fftw : 197.76s CPU 121.05s WALL ( 369852 calls) interpolate : 0.44s CPU 0.22s WALL ( 100 calls) Parallel routines fft_scatter : 59.90s CPU 41.00s WALL ( 370339 calls) PWSCF : 6m 9.56s CPU 4m27.29s WALL This run was terminated on: 0:30:28 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=