Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:34:57 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 5 2608 1251 177 Max 36 22 6 2616 1287 192 Sum 2455 1519 423 188017 91269 13453 bravais-lattice index = 14 lattice parameter (alat) = 7.3775 a.u. unit-cell volume = 1909.0809 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 7.377490 celldm(2)= 1.747439 celldm(3)= 2.720799 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 1.747439 0.000000 ) a(3) = ( 0.000000 0.000000 2.720799 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.572266 -0.000000 ) b(3) = ( 0.000000 0.000000 0.367539 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) No symmetry found (note: 3 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1225130), wk = 0.0444444 k( 3) = ( 0.0000000 0.1907554 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1907554 0.1225130), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1225130), wk = 0.0444444 k( 7) = ( 0.2000000 0.1907554 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.1907554 0.1225130), wk = 0.0444444 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1225130), wk = 0.0444444 k( 11) = ( 0.4000000 0.1907554 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.1907554 0.1225130), wk = 0.0444444 k( 13) = ( 0.0000000 -0.1907554 0.1225130), wk = 0.0444444 k( 14) = ( -0.2000000 0.0000000 0.1225130), wk = 0.0444444 k( 15) = ( -0.2000000 0.1907554 0.0000000), wk = 0.0444444 k( 16) = ( -0.2000000 -0.1907554 0.1225130), wk = 0.0444444 k( 17) = ( -0.2000000 0.1907554 -0.1225130), wk = 0.0444444 k( 18) = ( 0.2000000 -0.1907554 -0.1225130), wk = 0.0444444 k( 19) = ( -0.4000000 0.0000000 0.1225130), wk = 0.0444444 k( 20) = ( -0.4000000 0.1907554 0.0000000), wk = 0.0444444 k( 21) = ( -0.4000000 -0.1907554 0.1225130), wk = 0.0444444 k( 22) = ( -0.4000000 0.1907554 -0.1225130), wk = 0.0444444 k( 23) = ( 0.4000000 -0.1907554 -0.1225130), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 13) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( -0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 16) = ( -0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 17) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 18) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 19) = ( -0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 20) = ( -0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 21) = ( -0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 22) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 188017 G-vectors FFT dimensions: ( 45, 75, 120) Smooth grid: 91269 G-vectors FFT dimensions: ( 36, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 348, 96) NL pseudopotentials 0.45 Mb ( 174, 168) Each V/rho on FFT grid 0.10 Mb ( 6750) Each G-vector array 0.02 Mb ( 2610) G-vector shells 0.01 Mb ( 1281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 348, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.49 Mb ( 168, 2, 96) Arrays for rho mixing 0.82 Mb ( 6750, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.99980, renormalised to 80.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 14.8 secs total energy = -366.80513467 Ry Harris-Foulkes estimate = -367.66344426 Ry estimated scf accuracy < 1.22707849 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.3 total cpu time spent up to now is 28.2 secs total energy = -366.70766772 Ry Harris-Foulkes estimate = -368.25735104 Ry estimated scf accuracy < 4.08594689 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.0 total cpu time spent up to now is 40.5 secs total energy = -367.45727149 Ry Harris-Foulkes estimate = -367.48341029 Ry estimated scf accuracy < 0.06837035 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-05, avg # of iterations = 2.1 total cpu time spent up to now is 51.0 secs total energy = -367.46779573 Ry Harris-Foulkes estimate = -367.47037870 Ry estimated scf accuracy < 0.00504661 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-06, avg # of iterations = 3.0 total cpu time spent up to now is 63.8 secs total energy = -367.46963581 Ry Harris-Foulkes estimate = -367.47007513 Ry estimated scf accuracy < 0.00092328 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.0 total cpu time spent up to now is 73.7 secs total energy = -367.46977873 Ry Harris-Foulkes estimate = -367.46988212 Ry estimated scf accuracy < 0.00019710 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 3.0 total cpu time spent up to now is 85.9 secs total energy = -367.46979108 Ry Harris-Foulkes estimate = -367.46993450 Ry estimated scf accuracy < 0.00052931 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 2.1 total cpu time spent up to now is 95.8 secs total energy = -367.46985604 Ry Harris-Foulkes estimate = -367.46986005 Ry estimated scf accuracy < 0.00000903 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 107.7 secs total energy = -367.46985875 Ry Harris-Foulkes estimate = -367.46986083 Ry estimated scf accuracy < 0.00000764 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 116.2 secs total energy = -367.46985964 Ry Harris-Foulkes estimate = -367.46985967 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 131.3 secs total energy = -367.46985974 Ry Harris-Foulkes estimate = -367.46985977 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 1.3 total cpu time spent up to now is 140.0 secs total energy = -367.46985975 Ry Harris-Foulkes estimate = -367.46985975 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 3.0 total cpu time spent up to now is 151.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11421 PWs) bands (ev): -17.4243 -17.4243 -17.3480 -17.3480 -17.2514 -17.2514 -17.1993 -17.1993 -12.3742 -12.3742 -12.2573 -12.2573 -12.0129 -12.0129 -11.7651 -11.7651 -10.7395 -10.7395 -10.4322 -10.4322 -9.9595 -9.9595 -9.5671 -9.5671 -3.9082 -3.9082 -3.8435 -3.8435 -3.6062 -3.6062 -2.9781 -2.9781 -2.8987 -2.8987 -2.0907 -2.0907 -1.5524 -1.5524 -1.4295 -1.4295 -1.0064 -1.0064 -0.9982 -0.9982 -0.9255 -0.9255 -0.8818 -0.8818 0.1504 0.1504 0.5465 0.5465 0.7322 0.7322 0.9577 0.9577 1.0665 1.0665 1.3679 1.3679 1.6499 1.6499 1.7126 1.7126 2.0357 2.0357 2.1111 2.1111 2.1648 2.1648 2.2025 2.2025 2.4165 2.4165 2.5346 2.5346 2.5526 2.5526 2.6688 2.6688 4.1012 4.1012 4.2244 4.2244 4.8698 4.8698 5.8983 5.8983 6.2352 6.2352 6.5884 6.5884 6.7274 6.7274 6.7596 6.7596 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 0.0000 0.0000 0.0000 0.0000 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 0.1225 ( 11421 PWs) bands (ev): -17.4094 -17.4093 -17.3732 -17.3730 -17.2326 -17.2322 -17.2084 -17.2081 -12.3542 -12.3540 -12.3003 -12.3000 -11.9385 -11.9384 -11.8192 -11.8190 -10.6852 -10.6845 -10.5430 -10.5420 -9.8273 -9.8265 -9.6423 -9.6419 -3.9066 -3.8727 -3.8580 -3.8335 -3.5647 -3.4925 -3.3242 -3.2409 -2.6003 -2.5354 -2.2562 -2.2220 -1.5048 -1.5021 -1.4438 -1.4274 -1.0112 -1.0011 -0.9969 -0.9946 -0.9612 -0.9449 -0.9213 -0.9037 0.2201 0.2227 0.3976 0.4034 0.7788 0.8165 0.8812 0.8940 1.1617 1.2538 1.4835 1.4875 1.6142 1.6539 1.7171 1.7590 1.9638 1.9963 2.0355 2.0486 2.0918 2.1596 2.1968 2.2402 2.4430 2.4745 2.5035 2.5230 2.6087 2.6226 2.6301 2.6805 4.0271 4.0456 4.0705 4.0881 5.1019 5.1115 5.6007 5.6179 6.3643 6.4149 6.5332 6.5707 6.7340 6.7499 6.7738 6.7884 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 0.0000 0.0000 0.0000 0.0000 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 0.1908-0.0000 ( 11405 PWs) bands (ev): -17.3709 -17.3709 -17.3236 -17.3236 -17.2753 -17.2753 -17.2586 -17.2586 -12.2325 -12.2325 -12.2319 -12.2319 -12.1232 -12.1232 -11.9306 -11.9306 -10.4141 -10.4141 -10.3097 -10.3097 -10.0766 -10.0766 -9.8424 -9.8424 -3.7119 -3.7119 -3.6780 -3.6780 -3.5063 -3.5063 -3.2364 -3.2364 -2.5137 -2.5137 -2.2489 -2.2489 -1.8909 -1.8908 -1.7388 -1.7388 -1.1382 -1.1382 -0.9939 -0.9939 -0.8489 -0.8489 -0.8173 -0.8173 0.3897 0.3897 0.7740 0.7741 0.8321 0.8321 1.0543 1.0543 1.1069 1.1069 1.3826 1.3826 1.4144 1.4144 1.5222 1.5222 1.8818 1.8818 2.0247 2.0247 2.0642 2.0642 2.1535 2.1535 2.4242 2.4242 2.4728 2.4728 2.6261 2.6261 2.7662 2.7663 4.3888 4.3888 4.4300 4.4300 4.8877 4.8877 5.2977 5.2977 6.4189 6.4189 6.4826 6.4826 6.6109 6.6110 6.6918 6.6918 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 0.0000 0.0000 0.0000 0.0000 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 0.1908 0.1225 ( 11419 PWs) bands (ev): -17.3612 -17.3611 -17.3385 -17.3384 -17.2682 -17.2680 -17.2608 -17.2607 -12.2398 -12.2397 -12.2369 -12.2369 -12.0690 -12.0688 -11.9754 -11.9752 -10.3990 -10.3983 -10.3524 -10.3514 -10.0007 -10.0007 -9.8893 -9.8890 -3.7092 -3.6947 -3.6899 -3.6640 -3.4604 -3.4238 -3.3201 -3.2868 -2.4802 -2.4553 -2.3438 -2.3254 -1.8582 -1.8549 -1.7829 -1.7789 -1.0870 -1.0814 -0.9462 -0.9418 -0.9328 -0.9302 -0.8443 -0.8351 0.4857 0.4960 0.6812 0.6954 0.9067 0.9116 1.0504 1.0541 1.0909 1.1055 1.2702 1.2807 1.5183 1.5443 1.5564 1.5964 1.8561 1.8756 1.9616 1.9624 1.9770 2.0728 2.1206 2.1271 2.4429 2.4501 2.5552 2.5585 2.5944 2.6113 2.7413 2.7445 4.3205 4.3415 4.3712 4.4068 5.0103 5.0175 5.2310 5.2493 6.4047 6.4230 6.4514 6.4643 6.6338 6.6510 6.6866 6.7031 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 11391 PWs) bands (ev): -17.3816 -17.3815 -17.3151 -17.3150 -17.2387 -17.2387 -17.1956 -17.1955 -12.3158 -12.3158 -12.2212 -12.2211 -11.9602 -11.9601 -11.7531 -11.7531 -10.7125 -10.7124 -10.4670 -10.4667 -9.9468 -9.9463 -9.6321 -9.6320 -3.9211 -3.9155 -3.8762 -3.8642 -3.5759 -3.5556 -3.0515 -3.0339 -2.8640 -2.8472 -2.1260 -2.1019 -1.9329 -1.8933 -1.6966 -1.6699 -1.1730 -1.1696 -1.1617 -1.1390 -1.0969 -1.0683 -1.0061 -0.9975 0.1350 0.1575 0.4686 0.5183 0.6314 0.6353 0.8557 0.8587 1.2168 1.2299 1.2660 1.3090 1.3971 1.5157 1.6425 1.6529 1.8384 1.8608 1.9154 1.9215 1.9799 2.0060 2.1148 2.1728 2.2979 2.3902 2.4830 2.5265 2.6103 2.6634 2.7971 2.8069 4.1016 4.1047 4.4215 4.4347 4.8133 4.8333 5.7623 5.7784 6.1661 6.1739 6.4770 6.4871 6.6717 6.6784 6.6942 6.6996 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1225 ( 11421 PWs) bands (ev): -17.3686 -17.3684 -17.3372 -17.3369 -17.2228 -17.2224 -17.2029 -17.2026 -12.2977 -12.2975 -12.2526 -12.2524 -11.9023 -11.9022 -11.8011 -11.8010 -10.6654 -10.6649 -10.5489 -10.5481 -9.8465 -9.8458 -9.6952 -9.6949 -3.9188 -3.9027 -3.8731 -3.8614 -3.5235 -3.4660 -3.3108 -3.2389 -2.6246 -2.5664 -2.3016 -2.2664 -1.8366 -1.8008 -1.7265 -1.6935 -1.1744 -1.1506 -1.1338 -1.1247 -1.1035 -1.0785 -1.0666 -1.0465 0.1704 0.1820 0.3515 0.3657 0.6944 0.7466 0.8954 0.9326 1.2575 1.2948 1.3035 1.3677 1.3939 1.5004 1.5262 1.6085 1.8344 1.8546 1.8987 1.9412 1.9820 2.0071 2.0825 2.1320 2.3721 2.4533 2.4661 2.5431 2.6498 2.6645 2.7495 2.7719 4.0828 4.1223 4.2280 4.2623 5.0764 5.0977 5.5264 5.5370 6.2789 6.3224 6.4268 6.4606 6.6699 6.6722 6.7183 6.7238 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1908-0.0000 ( 11392 PWs) bands (ev): -17.3499 -17.3497 -17.2822 -17.2822 -17.2794 -17.2791 -17.2216 -17.2216 -12.1984 -12.1983 -12.1930 -12.1930 -12.0647 -12.0647 -11.9116 -11.9116 -10.4429 -10.4427 -10.3557 -10.3556 -10.0290 -10.0289 -9.8432 -9.8431 -3.8014 -3.7954 -3.7400 -3.7385 -3.5076 -3.4913 -3.3179 -3.3081 -2.6348 -2.6328 -2.3379 -2.3147 -2.0590 -2.0361 -1.6278 -1.6046 -1.2640 -1.2540 -1.2178 -1.2018 -1.0522 -1.0498 -0.9851 -0.9808 0.4427 0.4451 0.6145 0.6352 0.7487 0.7809 0.9867 1.0149 1.2067 1.2083 1.2771 1.3076 1.3279 1.4027 1.4570 1.4781 1.6417 1.6899 1.7526 1.7739 1.8379 1.8724 1.9755 1.9938 2.4671 2.4932 2.5679 2.5699 2.6336 2.6509 2.7967 2.8217 4.1239 4.1372 4.6394 4.6592 4.8281 4.8438 5.3877 5.4010 6.3789 6.3790 6.4219 6.4283 6.5499 6.5614 6.6653 6.6853 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1908 0.1225 ( 11387 PWs) bands (ev): -17.3468 -17.3466 -17.2902 -17.2901 -17.2762 -17.2760 -17.2201 -17.2201 -12.2272 -12.2271 -12.1628 -12.1627 -12.0329 -12.0328 -11.9460 -11.9458 -10.4958 -10.4956 -10.2701 -10.2698 -10.0717 -10.0710 -9.8324 -9.8320 -3.8084 -3.7971 -3.7071 -3.6899 -3.5194 -3.5091 -3.3407 -3.3332 -2.6339 -2.6301 -2.3137 -2.2936 -2.1133 -2.0945 -1.5625 -1.5462 -1.2691 -1.2507 -1.2311 -1.2092 -1.1176 -1.1027 -0.9760 -0.9644 0.4581 0.4776 0.6353 0.6591 0.7895 0.8189 1.0386 1.0734 1.1401 1.1614 1.2191 1.2363 1.3450 1.4227 1.4684 1.5175 1.6293 1.6729 1.7540 1.7712 1.8337 1.8580 1.9415 1.9718 2.4717 2.5206 2.5498 2.5702 2.6858 2.7028 2.7778 2.8060 4.0719 4.0859 4.6885 4.7018 4.7898 4.8023 5.3971 5.4151 6.3564 6.3613 6.4255 6.4289 6.5862 6.5993 6.6550 6.6736 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 11434 PWs) bands (ev): -17.2915 -17.2914 -17.2492 -17.2491 -17.2334 -17.2334 -17.2056 -17.2055 -12.2070 -12.2069 -12.1710 -12.1710 -11.8465 -11.8464 -11.7628 -11.7627 -10.6435 -10.6430 -10.5517 -10.5511 -9.8922 -9.8916 -9.7741 -9.7737 -3.9604 -3.9490 -3.9465 -3.9324 -3.4668 -3.4340 -3.2717 -3.2377 -2.6408 -2.6097 -2.3680 -2.3297 -2.1161 -2.0802 -1.9929 -1.9622 -1.6511 -1.6162 -1.5771 -1.5351 -1.2385 -1.2139 -1.1696 -1.1606 0.1707 0.2162 0.2349 0.2898 0.6698 0.7034 0.7539 0.7593 0.8678 0.9410 0.9945 0.9976 1.3151 1.3660 1.3785 1.4618 1.7143 1.7333 1.7814 1.8026 1.9229 1.9291 2.0547 2.0754 2.2622 2.3055 2.3557 2.4006 2.7983 2.8063 2.9031 2.9244 4.5069 4.5423 4.7647 4.7770 4.7940 4.8092 5.3575 5.3787 6.1116 6.1196 6.2512 6.2520 6.5990 6.6050 6.6079 6.6164 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1225 ( 11389 PWs) bands (ev): -17.2839 -17.2837 -17.2652 -17.2650 -17.2211 -17.2209 -17.2096 -17.2095 -12.1951 -12.1950 -12.1766 -12.1765 -11.8311 -11.8311 -11.7889 -11.7888 -10.6201 -10.6198 -10.5745 -10.5741 -9.8605 -9.8600 -9.8016 -9.8013 -3.9522 -3.9508 -3.9362 -3.9312 -3.4341 -3.4076 -3.3392 -3.3093 -2.5625 -2.5311 -2.4116 -2.4014 -2.0768 -2.0745 -2.0229 -1.9967 -1.5932 -1.5789 -1.5324 -1.5126 -1.2474 -1.2310 -1.2244 -1.2163 0.2019 0.2226 0.3200 0.3320 0.6366 0.6456 0.7176 0.7610 0.8198 0.8812 0.9108 0.9892 1.3187 1.3613 1.3769 1.4550 1.7806 1.8004 1.8466 1.8588 1.9022 1.9418 2.0203 2.0485 2.2623 2.3122 2.3358 2.3837 2.8415 2.8499 2.9014 2.9143 4.5138 4.5567 4.6137 4.6413 5.0083 5.0446 5.2527 5.2720 6.1471 6.1616 6.2143 6.2274 6.5757 6.5794 6.6010 6.6076 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1908-0.0000 ( 11401 PWs) bands (ev): -17.3035 -17.3034 -17.2774 -17.2773 -17.2099 -17.2099 -17.1852 -17.1852 -12.1376 -12.1376 -12.1318 -12.1317 -11.9543 -11.9543 -11.8977 -11.8977 -10.4693 -10.4690 -10.4355 -10.4352 -9.9424 -9.9422 -9.8726 -9.8725 -3.9151 -3.8999 -3.8540 -3.8524 -3.5421 -3.5285 -3.4714 -3.4559 -2.7382 -2.7246 -2.6784 -2.6590 -1.8029 -1.7926 -1.7912 -1.7615 -1.6045 -1.5935 -1.4798 -1.4631 -1.2056 -1.2032 -1.1400 -1.1202 0.3744 0.4158 0.4314 0.4818 0.7476 0.7556 0.8303 0.8505 0.9145 0.9652 1.0515 1.0787 1.2511 1.3025 1.3197 1.3990 1.5208 1.5549 1.6442 1.6622 1.7064 1.7271 1.7309 1.7832 2.4456 2.4929 2.5492 2.5561 2.7560 2.7780 2.8294 2.8440 4.1791 4.1919 4.4017 4.4148 5.2427 5.2514 5.4371 5.4378 6.3259 6.3341 6.3515 6.3642 6.4942 6.5035 6.5731 6.5912 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1908 0.1225 ( 11396 PWs) bands (ev): -17.3039 -17.3037 -17.2753 -17.2751 -17.2135 -17.2134 -17.1835 -17.1835 -12.1757 -12.1757 -12.0725 -12.0723 -11.9727 -11.9725 -11.8985 -11.8984 -10.5686 -10.5684 -10.2749 -10.2740 -10.0797 -10.0785 -9.7988 -9.7984 -3.9167 -3.9043 -3.8119 -3.7784 -3.6693 -3.6305 -3.4188 -3.3990 -2.8133 -2.8061 -2.5767 -2.5692 -1.8655 -1.8575 -1.7336 -1.7105 -1.6033 -1.5899 -1.4961 -1.4740 -1.2443 -1.2226 -1.1100 -1.0950 0.4027 0.4185 0.4769 0.5031 0.6960 0.7506 0.8450 0.9303 0.9545 1.0194 1.0724 1.0882 1.1791 1.2222 1.3024 1.3155 1.4699 1.5157 1.6118 1.6585 1.7094 1.7262 1.8103 1.8220 2.4394 2.4730 2.5681 2.5784 2.7465 2.7666 2.8109 2.8255 4.2081 4.2245 4.4629 4.4845 5.0797 5.1059 5.5402 5.5513 6.2454 6.2697 6.4180 6.4308 6.4968 6.5104 6.5591 6.5722 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.1908 0.1225 ( 11419 PWs) bands (ev): -17.3612 -17.3611 -17.3385 -17.3384 -17.2682 -17.2680 -17.2608 -17.2607 -12.2398 -12.2397 -12.2369 -12.2369 -12.0690 -12.0688 -11.9754 -11.9752 -10.3990 -10.3983 -10.3524 -10.3515 -10.0007 -10.0006 -9.8893 -9.8890 -3.7092 -3.6947 -3.6899 -3.6640 -3.4603 -3.4237 -3.3202 -3.2869 -2.4801 -2.4552 -2.3438 -2.3254 -1.8582 -1.8549 -1.7829 -1.7788 -1.0871 -1.0815 -0.9461 -0.9417 -0.9328 -0.9301 -0.8443 -0.8352 0.4857 0.4960 0.6812 0.6954 0.9067 0.9116 1.0503 1.0541 1.0909 1.1056 1.2702 1.2807 1.5183 1.5443 1.5564 1.5964 1.8561 1.8756 1.9616 1.9624 1.9770 2.0728 2.1206 2.1271 2.4430 2.4501 2.5552 2.5585 2.5944 2.6113 2.7413 2.7445 4.3205 4.3415 4.3712 4.4068 5.0103 5.0174 5.2310 5.2493 6.4047 6.4229 6.4514 6.4644 6.6337 6.6509 6.6866 6.7031 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000 0.0000 0.1225 ( 11421 PWs) bands (ev): -17.3686 -17.3684 -17.3372 -17.3369 -17.2228 -17.2224 -17.2029 -17.2026 -12.2977 -12.2975 -12.2526 -12.2524 -11.9023 -11.9022 -11.8011 -11.8010 -10.6654 -10.6648 -10.5489 -10.5481 -9.8465 -9.8458 -9.6952 -9.6949 -3.9188 -3.9026 -3.8732 -3.8614 -3.5235 -3.4660 -3.3107 -3.2389 -2.6246 -2.5664 -2.3016 -2.2664 -1.8366 -1.8008 -1.7264 -1.6934 -1.1744 -1.1506 -1.1339 -1.1248 -1.1035 -1.0785 -1.0665 -1.0466 0.1704 0.1820 0.3515 0.3657 0.6944 0.7466 0.8954 0.9326 1.2575 1.2948 1.3035 1.3677 1.3940 1.5004 1.5262 1.6085 1.8344 1.8546 1.8987 1.9412 1.9820 2.0071 2.0825 2.1320 2.3720 2.4534 2.4661 2.5431 2.6497 2.6645 2.7496 2.7719 4.0827 4.1223 4.2280 4.2623 5.0764 5.0977 5.5264 5.5370 6.2789 6.3224 6.4268 6.4606 6.6698 6.6722 6.7183 6.7238 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000 0.1908 0.0000 ( 11392 PWs) bands (ev): -17.3499 -17.3497 -17.2823 -17.2822 -17.2794 -17.2791 -17.2216 -17.2216 -12.1984 -12.1984 -12.1930 -12.1930 -12.0647 -12.0647 -11.9117 -11.9116 -10.4429 -10.4427 -10.3557 -10.3555 -10.0290 -10.0289 -9.8432 -9.8431 -3.8014 -3.7955 -3.7400 -3.7385 -3.5076 -3.4913 -3.3179 -3.3081 -2.6348 -2.6328 -2.3379 -2.3147 -2.0590 -2.0361 -1.6278 -1.6046 -1.2641 -1.2540 -1.2178 -1.2018 -1.0522 -1.0498 -0.9851 -0.9808 0.4427 0.4451 0.6145 0.6352 0.7487 0.7809 0.9867 1.0149 1.2067 1.2083 1.2771 1.3076 1.3279 1.4027 1.4570 1.4781 1.6417 1.6899 1.7526 1.7739 1.8379 1.8723 1.9755 1.9938 2.4671 2.4932 2.5679 2.5699 2.6336 2.6509 2.7967 2.8217 4.1239 4.1372 4.6394 4.6592 4.8281 4.8438 5.3877 5.4010 6.3789 6.3790 6.4219 6.4283 6.5499 6.5614 6.6653 6.6853 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.1908 0.1225 ( 11387 PWs) bands (ev): -17.3468 -17.3466 -17.2902 -17.2901 -17.2762 -17.2760 -17.2201 -17.2201 -12.2272 -12.2271 -12.1628 -12.1627 -12.0330 -12.0328 -11.9460 -11.9458 -10.4958 -10.4956 -10.2701 -10.2698 -10.0717 -10.0711 -9.8324 -9.8320 -3.8084 -3.7971 -3.7071 -3.6899 -3.5194 -3.5091 -3.3407 -3.3332 -2.6339 -2.6301 -2.3137 -2.2936 -2.1132 -2.0945 -1.5625 -1.5461 -1.2692 -1.2508 -1.2311 -1.2092 -1.1175 -1.1026 -0.9760 -0.9645 0.4581 0.4776 0.6353 0.6591 0.7895 0.8189 1.0386 1.0734 1.1400 1.1614 1.2190 1.2363 1.3450 1.4227 1.4685 1.5175 1.6293 1.6729 1.7540 1.7712 1.8337 1.8581 1.9415 1.9718 2.4717 2.5206 2.5498 2.5703 2.6857 2.7028 2.7778 2.8061 4.0719 4.0859 4.6885 4.7018 4.7898 4.8023 5.3971 5.4151 6.3565 6.3613 6.4255 6.4289 6.5862 6.5992 6.6550 6.6736 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000 0.1908-0.1225 ( 11387 PWs) bands (ev): -17.3468 -17.3466 -17.2902 -17.2901 -17.2762 -17.2760 -17.2201 -17.2201 -12.2272 -12.2271 -12.1628 -12.1627 -12.0329 -12.0328 -11.9460 -11.9458 -10.4958 -10.4956 -10.2701 -10.2698 -10.0717 -10.0710 -9.8324 -9.8320 -3.8085 -3.7971 -3.7071 -3.6899 -3.5194 -3.5091 -3.3407 -3.3332 -2.6338 -2.6301 -2.3137 -2.2936 -2.1132 -2.0945 -1.5625 -1.5461 -1.2692 -1.2508 -1.2311 -1.2092 -1.1175 -1.1026 -0.9760 -0.9645 0.4581 0.4776 0.6353 0.6591 0.7895 0.8189 1.0386 1.0734 1.1401 1.1614 1.2191 1.2363 1.3450 1.4227 1.4685 1.5175 1.6294 1.6729 1.7540 1.7712 1.8337 1.8580 1.9415 1.9718 2.4717 2.5206 2.5498 2.5702 2.6858 2.7028 2.7778 2.8060 4.0719 4.0859 4.6885 4.7018 4.7898 4.8023 5.3971 5.4151 6.3564 6.3613 6.4255 6.4289 6.5862 6.5992 6.6550 6.6736 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1908-0.1225 ( 11387 PWs) bands (ev): -17.3468 -17.3466 -17.2902 -17.2901 -17.2762 -17.2760 -17.2201 -17.2201 -12.2272 -12.2271 -12.1628 -12.1627 -12.0329 -12.0328 -11.9460 -11.9458 -10.4958 -10.4956 -10.2701 -10.2698 -10.0717 -10.0710 -9.8324 -9.8320 -3.8084 -3.7971 -3.7071 -3.6900 -3.5194 -3.5091 -3.3407 -3.3332 -2.6339 -2.6301 -2.3137 -2.2935 -2.1132 -2.0945 -1.5625 -1.5462 -1.2691 -1.2507 -1.2311 -1.2092 -1.1176 -1.1027 -0.9760 -0.9644 0.4581 0.4776 0.6353 0.6591 0.7895 0.8189 1.0386 1.0734 1.1400 1.1614 1.2190 1.2363 1.3450 1.4227 1.4684 1.5175 1.6293 1.6729 1.7540 1.7711 1.8337 1.8581 1.9415 1.9718 2.4717 2.5206 2.5498 2.5703 2.6858 2.7028 2.7778 2.8061 4.0719 4.0859 4.6885 4.7018 4.7899 4.8023 5.3971 5.4151 6.3564 6.3613 6.4255 6.4289 6.5862 6.5992 6.6550 6.6736 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 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.0000 0.1225 ( 11389 PWs) bands (ev): -17.2839 -17.2837 -17.2652 -17.2650 -17.2212 -17.2209 -17.2096 -17.2095 -12.1951 -12.1950 -12.1766 -12.1765 -11.8311 -11.8311 -11.7889 -11.7888 -10.6201 -10.6198 -10.5745 -10.5741 -9.8605 -9.8600 -9.8016 -9.8013 -3.9522 -3.9507 -3.9362 -3.9312 -3.4341 -3.4076 -3.3392 -3.3093 -2.5626 -2.5311 -2.4115 -2.4013 -2.0769 -2.0745 -2.0229 -1.9967 -1.5933 -1.5789 -1.5324 -1.5126 -1.2473 -1.2310 -1.2244 -1.2163 0.2019 0.2226 0.3200 0.3320 0.6366 0.6455 0.7176 0.7610 0.8199 0.8812 0.9108 0.9891 1.3187 1.3613 1.3770 1.4551 1.7806 1.8004 1.8466 1.8588 1.9021 1.9418 2.0203 2.0485 2.2622 2.3122 2.3358 2.3837 2.8415 2.8499 2.9014 2.9143 4.5137 4.5567 4.6137 4.6414 5.0083 5.0446 5.2527 5.2720 6.1471 6.1616 6.2143 6.2274 6.5757 6.5793 6.6011 6.6077 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 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.1908 0.0000 ( 11401 PWs) bands (ev): -17.3035 -17.3034 -17.2774 -17.2773 -17.2099 -17.2099 -17.1852 -17.1852 -12.1376 -12.1376 -12.1317 -12.1317 -11.9543 -11.9543 -11.8977 -11.8977 -10.4694 -10.4690 -10.4355 -10.4351 -9.9424 -9.9422 -9.8726 -9.8725 -3.9151 -3.8999 -3.8540 -3.8524 -3.5421 -3.5285 -3.4714 -3.4559 -2.7382 -2.7246 -2.6784 -2.6590 -1.8029 -1.7926 -1.7912 -1.7615 -1.6045 -1.5935 -1.4798 -1.4631 -1.2056 -1.2032 -1.1401 -1.1202 0.3744 0.4158 0.4314 0.4818 0.7475 0.7556 0.8303 0.8505 0.9145 0.9652 1.0516 1.0787 1.2511 1.3025 1.3197 1.3990 1.5208 1.5549 1.6442 1.6622 1.7064 1.7271 1.7309 1.7832 2.4456 2.4929 2.5492 2.5561 2.7560 2.7780 2.8294 2.8440 4.1791 4.1919 4.4017 4.4148 5.2427 5.2514 5.4371 5.4378 6.3259 6.3341 6.3515 6.3642 6.4942 6.5035 6.5731 6.5912 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 0.0000 0.0000 0.0000 0.0000 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 =-0.4000-0.1908 0.1225 ( 11396 PWs) bands (ev): -17.3039 -17.3037 -17.2753 -17.2752 -17.2135 -17.2134 -17.1835 -17.1835 -12.1757 -12.1757 -12.0725 -12.0723 -11.9727 -11.9725 -11.8985 -11.8984 -10.5686 -10.5684 -10.2749 -10.2740 -10.0797 -10.0785 -9.7988 -9.7984 -3.9167 -3.9044 -3.8119 -3.7784 -3.6693 -3.6305 -3.4188 -3.3990 -2.8133 -2.8060 -2.5767 -2.5692 -1.8655 -1.8575 -1.7336 -1.7104 -1.6034 -1.5900 -1.4961 -1.4740 -1.2443 -1.2226 -1.1101 -1.0949 0.4028 0.4185 0.4769 0.5031 0.6960 0.7506 0.8450 0.9303 0.9545 1.0194 1.0724 1.0882 1.1792 1.2221 1.3024 1.3155 1.4699 1.5157 1.6118 1.6585 1.7093 1.7263 1.8103 1.8220 2.4394 2.4730 2.5681 2.5784 2.7464 2.7666 2.8110 2.8256 4.2081 4.2245 4.4629 4.4845 5.0796 5.1059 5.5402 5.5513 6.2454 6.2697 6.4180 6.4308 6.4967 6.5104 6.5591 6.5722 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 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.1908-0.1225 ( 11396 PWs) bands (ev): -17.3039 -17.3037 -17.2753 -17.2752 -17.2135 -17.2134 -17.1835 -17.1835 -12.1757 -12.1757 -12.0724 -12.0723 -11.9727 -11.9725 -11.8985 -11.8984 -10.5686 -10.5684 -10.2748 -10.2740 -10.0797 -10.0785 -9.7988 -9.7984 -3.9168 -3.9044 -3.8119 -3.7784 -3.6693 -3.6305 -3.4188 -3.3990 -2.8133 -2.8060 -2.5767 -2.5692 -1.8655 -1.8575 -1.7336 -1.7104 -1.6034 -1.5900 -1.4961 -1.4740 -1.2443 -1.2226 -1.1101 -1.0950 0.4028 0.4185 0.4769 0.5031 0.6960 0.7506 0.8450 0.9303 0.9545 1.0194 1.0725 1.0882 1.1791 1.2222 1.3024 1.3155 1.4699 1.5157 1.6118 1.6585 1.7094 1.7263 1.8103 1.8220 2.4394 2.4730 2.5681 2.5784 2.7465 2.7666 2.8110 2.8255 4.2081 4.2245 4.4629 4.4846 5.0796 5.1059 5.5403 5.5513 6.2454 6.2697 6.4180 6.4308 6.4967 6.5104 6.5591 6.5722 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1908-0.1225 ( 11396 PWs) bands (ev): -17.3039 -17.3037 -17.2753 -17.2751 -17.2135 -17.2134 -17.1835 -17.1835 -12.1757 -12.1757 -12.0724 -12.0723 -11.9727 -11.9725 -11.8985 -11.8984 -10.5686 -10.5684 -10.2749 -10.2740 -10.0796 -10.0785 -9.7988 -9.7984 -3.9167 -3.9044 -3.8119 -3.7785 -3.6693 -3.6305 -3.4188 -3.3990 -2.8133 -2.8061 -2.5767 -2.5692 -1.8655 -1.8575 -1.7336 -1.7105 -1.6033 -1.5899 -1.4961 -1.4740 -1.2443 -1.2226 -1.1101 -1.0950 0.4028 0.4185 0.4769 0.5031 0.6960 0.7506 0.8450 0.9302 0.9546 1.0194 1.0725 1.0882 1.1791 1.2222 1.3024 1.3155 1.4699 1.5157 1.6118 1.6585 1.7093 1.7262 1.8103 1.8220 2.4394 2.4730 2.5681 2.5784 2.7465 2.7666 2.8109 2.8255 4.2081 4.2245 4.4629 4.4846 5.0797 5.1059 5.5402 5.5513 6.2454 6.2697 6.4180 6.4309 6.4967 6.5104 6.5591 6.5722 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 0.0000 0.0000 0.0000 0.0000 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 3.4031 ev ! total energy = -367.46985975 Ry Harris-Foulkes estimate = -367.46985975 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.04500128 Ry hartree contribution = 88.42841353 Ry xc contribution = -98.40335725 Ry ewald contribution = -251.44991475 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Br2O.save init_run : 7.29s CPU 3.84s WALL ( 1 calls) electrons : 251.10s CPU 146.91s WALL ( 1 calls) Called by init_run: wfcinit : 6.64s CPU 3.45s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 208.20s CPU 124.60s WALL ( 13 calls) sum_band : 41.51s CPU 21.55s WALL ( 13 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.24s CPU 0.13s WALL ( 14 calls) newd : 0.60s CPU 0.33s WALL ( 14 calls) mix_rho : 0.22s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.19s WALL ( 621 calls) cegterg : 205.75s CPU 123.30s WALL ( 299 calls) Called by sum_band: sum_band:bec : 1.17s CPU 0.60s WALL ( 299 calls) addusdens : 0.38s CPU 0.25s WALL ( 13 calls) Called by *egterg: h_psi : 146.98s CPU 82.62s WALL ( 1094 calls) s_psi : 4.70s CPU 2.67s WALL ( 1094 calls) g_psi : 0.14s CPU 0.09s WALL ( 772 calls) cdiaghg : 38.14s CPU 27.46s WALL ( 1071 calls) cegterg:over : 7.59s CPU 5.04s WALL ( 772 calls) cegterg:upda : 5.40s CPU 3.31s WALL ( 772 calls) cegterg:last : 1.36s CPU 1.17s WALL ( 299 calls) cdiaghg:chol : 1.62s CPU 1.15s WALL ( 1071 calls) cdiaghg:inve : 0.97s CPU 0.73s WALL ( 1071 calls) cdiaghg:para : 2.33s CPU 1.74s WALL ( 2142 calls) Called by h_psi: h_psi:vloc : 135.24s CPU 75.87s WALL ( 1094 calls) h_psi:vnl : 11.49s CPU 6.58s WALL ( 1094 calls) add_vuspsi : 5.50s CPU 3.06s WALL ( 1094 calls) General routines calbec : 8.86s CPU 4.98s WALL ( 1393 calls) fft : 0.83s CPU 0.44s WALL ( 418 calls) ffts : 0.13s CPU 0.07s WALL ( 108 calls) fftw : 165.00s CPU 91.14s WALL ( 353252 calls) interpolate : 0.33s CPU 0.17s WALL ( 108 calls) Parallel routines fft_scatter : 116.86s CPU 65.44s WALL ( 353778 calls) PWSCF : 4m26.13s CPU 2m42.38s WALL This run was terminated on: 21:37:40 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=