Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:23:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 182 182 47 13304 13304 1793 Max 183 183 48 13308 13308 1797 Sum 6553 6553 1727 479019 479019 64643 bravais-lattice index = 14 lattice parameter (alat) = 13.3982 a.u. unit-cell volume = 4955.2674 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.398157 celldm(2)= 1.434415 celldm(3)= 1.468265 celldm(4)= 0.207400 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 1.434415 0.000000 ) a(3) = ( 0.000000 0.304517 1.436340 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.697148 -0.147802 ) b(3) = ( 0.000000 0.000000 0.696214 ) PseudoPot. # 1 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. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1522587 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7181698 ) 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.1522587 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7181698 ) 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= 10 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 0.2320714), wk = 0.0740741 k( 3) = ( 0.0000000 0.2323828 -0.0492673), wk = 0.0740741 k( 4) = ( 0.0000000 0.2323828 0.1828040), wk = 0.0740741 k( 5) = ( 0.0000000 0.2323828 -0.2813387), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2320714), wk = 0.1481481 k( 8) = ( 0.3333333 0.2323828 -0.0492673), wk = 0.1481481 k( 9) = ( 0.3333333 0.2323828 0.1828040), wk = 0.1481481 k( 10) = ( 0.3333333 0.2323828 -0.2813387), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 479019 G-vectors FFT dimensions: ( 80, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.79 Mb ( 3342, 192) NL pseudopotentials 9.18 Mb ( 1671, 360) Each V/rho on FFT grid 0.59 Mb ( 38400) Each G-vector array 0.10 Mb ( 13305) G-vector shells 0.10 Mb ( 12616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 39.16 Mb ( 3342, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.11 Mb ( 360, 2, 192) Arrays for rho mixing 4.69 Mb ( 38400, 8) Initial potential from superposition of free atoms starting charge 159.55187, renormalised to 160.00000 Starting wfc are 128 randomized atomic wfcs + 64 random wfc total cpu time spent up to now is 12.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 113.3 secs total energy = -939.84076898 Ry Harris-Foulkes estimate = -940.71565319 Ry estimated scf accuracy < 1.17828625 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 4.0 total cpu time spent up to now is 171.3 secs total energy = -935.76672432 Ry Harris-Foulkes estimate = -943.39843938 Ry estimated scf accuracy < 49.63581337 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 3.7 total cpu time spent up to now is 221.4 secs total energy = -940.51797097 Ry Harris-Foulkes estimate = -940.59766230 Ry estimated scf accuracy < 0.55861505 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 1.2 total cpu time spent up to now is 251.6 secs total energy = -940.51321094 Ry Harris-Foulkes estimate = -940.53970865 Ry estimated scf accuracy < 0.17750213 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 281.6 secs total energy = -940.51575992 Ry Harris-Foulkes estimate = -940.52125284 Ry estimated scf accuracy < 0.04327982 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.6 total cpu time spent up to now is 317.6 secs total energy = -940.52015821 Ry Harris-Foulkes estimate = -940.52141589 Ry estimated scf accuracy < 0.00581215 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 3.9 total cpu time spent up to now is 352.8 secs total energy = -940.52056832 Ry Harris-Foulkes estimate = -940.52069372 Ry estimated scf accuracy < 0.00061507 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 7.0 total cpu time spent up to now is 399.6 secs total energy = -940.52070819 Ry Harris-Foulkes estimate = -940.52071426 Ry estimated scf accuracy < 0.00002330 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.8 total cpu time spent up to now is 439.4 secs total energy = -940.52070939 Ry Harris-Foulkes estimate = -940.52071632 Ry estimated scf accuracy < 0.00003038 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 470.7 secs total energy = -940.52071070 Ry Harris-Foulkes estimate = -940.52071160 Ry estimated scf accuracy < 0.00000630 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 1.2 total cpu time spent up to now is 501.0 secs total energy = -940.52071072 Ry Harris-Foulkes estimate = -940.52071102 Ry estimated scf accuracy < 0.00000130 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-10, avg # of iterations = 3.9 total cpu time spent up to now is 541.3 secs total energy = -940.52071103 Ry Harris-Foulkes estimate = -940.52071105 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-11, avg # of iterations = 1.4 total cpu time spent up to now is 572.0 secs total energy = -940.52071104 Ry Harris-Foulkes estimate = -940.52071104 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-12, avg # of iterations = 3.5 total cpu time spent up to now is 609.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 59813 PWs) bands (ev): -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9333 -31.9333 -12.8106 -12.8106 -12.6442 -12.6442 -12.6240 -12.6240 -12.6132 -12.6132 -12.5155 -12.5155 -12.4625 -12.4625 -12.4425 -12.4425 -12.4118 -12.4118 -12.4089 -12.4089 -12.3983 -12.3983 -12.3502 -12.3502 -12.3420 -12.3420 -12.2201 -12.2201 -12.1681 -12.1681 -12.1609 -12.1609 -12.1485 -12.1485 -1.9882 -1.9882 -1.9661 -1.9661 -1.9334 -1.9334 -1.9287 -1.9287 -1.6426 -1.6426 -1.5776 -1.5776 -1.5254 -1.5254 -1.4889 -1.4889 -1.4477 -1.4477 -1.3916 -1.3916 -1.3842 -1.3842 -1.3401 -1.3401 -1.3282 -1.3282 -1.2649 -1.2649 -1.2283 -1.2283 -1.1710 -1.1710 -1.1532 -1.1532 -1.0605 -1.0605 -0.9998 -0.9998 -0.9622 -0.9622 -0.9107 -0.9107 -0.8508 -0.8508 -0.8383 -0.8383 -0.8137 -0.8137 -0.6962 -0.6962 -0.6858 -0.6858 -0.6144 -0.6144 -0.5961 -0.5961 -0.5422 -0.5422 -0.4946 -0.4946 -0.4343 -0.4343 -0.2568 -0.2568 -0.1949 -0.1949 -0.1573 -0.1573 -0.0412 -0.0412 -0.0358 -0.0358 0.0343 0.0343 0.0615 0.0615 0.1133 0.1133 0.2093 0.2093 0.2105 0.2105 0.3353 0.3353 0.3830 0.3830 0.3832 0.3832 0.4763 0.4763 0.5584 0.5584 0.5737 0.5737 0.6196 0.6196 3.1267 3.1267 3.2081 3.2081 3.2217 3.2217 3.2418 3.2418 3.2558 3.2558 3.2818 3.2818 3.2995 3.2995 3.3142 3.3142 3.7789 3.7789 3.8029 3.8029 3.8218 3.8218 3.8701 3.8701 3.8815 3.8815 3.8854 3.8854 3.9105 3.9105 3.9853 3.9853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2321 ( 59878 PWs) bands (ev): -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9333 -31.9333 -12.7805 -12.7805 -12.7066 -12.7066 -12.6110 -12.6110 -12.6081 -12.6081 -12.5054 -12.5054 -12.4871 -12.4871 -12.4135 -12.4135 -12.4128 -12.4128 -12.3947 -12.3947 -12.3885 -12.3885 -12.3658 -12.3658 -12.3531 -12.3531 -12.2052 -12.2052 -12.1793 -12.1793 -12.1578 -12.1578 -12.1515 -12.1515 -1.9989 -1.9989 -1.9923 -1.9923 -1.9061 -1.9061 -1.8908 -1.8908 -1.6384 -1.6384 -1.5905 -1.5905 -1.5573 -1.5573 -1.5054 -1.5054 -1.4551 -1.4551 -1.4336 -1.4336 -1.3716 -1.3716 -1.3473 -1.3473 -1.3111 -1.3111 -1.2653 -1.2653 -1.2106 -1.2106 -1.1917 -1.1917 -1.1338 -1.1338 -1.0790 -1.0790 -0.9945 -0.9945 -0.9622 -0.9622 -0.9209 -0.9209 -0.8677 -0.8677 -0.8287 -0.8287 -0.7920 -0.7920 -0.7006 -0.7006 -0.6534 -0.6534 -0.6287 -0.6287 -0.5979 -0.5979 -0.5140 -0.5140 -0.4375 -0.4375 -0.3605 -0.3605 -0.2387 -0.2387 -0.1928 -0.1928 -0.1417 -0.1417 -0.1100 -0.1100 -0.0819 -0.0819 0.0189 0.0189 0.0549 0.0549 0.1303 0.1303 0.1879 0.1879 0.2893 0.2893 0.3154 0.3154 0.3659 0.3659 0.3948 0.3948 0.4480 0.4480 0.4963 0.4963 0.5894 0.5894 0.6064 0.6064 3.1550 3.1550 3.1977 3.1977 3.2164 3.2164 3.2281 3.2281 3.2585 3.2585 3.2811 3.2811 3.3066 3.3066 3.3114 3.3114 3.7556 3.7556 3.7850 3.7850 3.8290 3.8290 3.8458 3.8458 3.8935 3.8935 3.9140 3.9140 3.9346 3.9346 3.9553 3.9553 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2324-0.0493 ( 59841 PWs) bands (ev): -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9333 -31.9333 -12.7800 -12.7800 -12.6799 -12.6799 -12.6393 -12.6393 -12.6283 -12.6283 -12.4822 -12.4822 -12.4610 -12.4610 -12.4381 -12.4381 -12.4270 -12.4270 -12.4057 -12.4057 -12.3881 -12.3881 -12.3521 -12.3521 -12.3416 -12.3416 -12.2146 -12.2146 -12.1711 -12.1711 -12.1650 -12.1650 -12.1470 -12.1470 -2.0182 -2.0182 -1.9754 -1.9754 -1.9181 -1.9181 -1.9048 -1.9048 -1.6098 -1.6098 -1.5889 -1.5889 -1.5338 -1.5338 -1.4902 -1.4902 -1.4671 -1.4671 -1.4141 -1.4141 -1.3923 -1.3923 -1.3302 -1.3302 -1.3176 -1.3176 -1.2808 -1.2808 -1.2507 -1.2507 -1.1864 -1.1864 -1.1325 -1.1325 -1.0830 -1.0830 -1.0107 -1.0107 -0.9468 -0.9468 -0.9138 -0.9138 -0.9004 -0.9004 -0.8018 -0.8018 -0.7125 -0.7125 -0.7026 -0.7026 -0.6550 -0.6550 -0.6120 -0.6120 -0.5499 -0.5499 -0.5043 -0.5043 -0.4656 -0.4656 -0.4234 -0.4234 -0.3122 -0.3122 -0.2734 -0.2734 -0.2148 -0.2148 -0.0822 -0.0822 -0.0099 -0.0099 0.0463 0.0463 0.0909 0.0909 0.1530 0.1530 0.1907 0.1907 0.2214 0.2214 0.3221 0.3221 0.3597 0.3597 0.4123 0.4123 0.4630 0.4630 0.5312 0.5312 0.5781 0.5781 0.6258 0.6258 3.1570 3.1570 3.1907 3.1907 3.2096 3.2096 3.2201 3.2201 3.2447 3.2447 3.2619 3.2619 3.3160 3.3160 3.3481 3.3481 3.7538 3.7538 3.7860 3.7860 3.8101 3.8101 3.8380 3.8380 3.8708 3.8708 3.8931 3.8931 3.9405 3.9405 3.9523 3.9523 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 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-0.1889 -0.1889 -0.1491 -0.1491 -0.0587 -0.0587 -0.0176 -0.0176 0.0775 0.0775 0.1212 0.1212 0.1740 0.1740 0.2137 0.2137 0.2966 0.2966 0.3403 0.3403 0.3675 0.3675 0.4231 0.4231 0.4700 0.4700 0.5109 0.5109 0.6080 0.6080 0.6359 0.6359 3.1242 3.1242 3.1640 3.1640 3.1850 3.1850 3.2093 3.2093 3.2543 3.2543 3.2906 3.2906 3.3151 3.3151 3.3247 3.3247 3.7579 3.7579 3.7730 3.7730 3.8040 3.8040 3.8150 3.8150 3.8555 3.8555 3.8922 3.8922 3.9121 3.9121 3.9461 3.9461 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2321 ( 59928 PWs) bands (ev): -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 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-0.0886 -0.0886 -0.0678 -0.0678 0.0399 0.0399 0.0944 0.0944 0.1240 0.1240 0.1692 0.1692 0.2707 0.2707 0.3404 0.3404 0.3793 0.3793 0.4431 0.4431 0.5038 0.5038 0.5534 0.5534 0.5876 0.5876 0.6367 0.6367 3.1312 3.1312 3.1532 3.1532 3.2085 3.2085 3.2205 3.2205 3.2492 3.2492 3.2926 3.2926 3.3010 3.3010 3.3157 3.3157 3.7457 3.7457 3.7631 3.7631 3.8002 3.8002 3.8093 3.8093 3.8680 3.8680 3.8906 3.8906 3.9157 3.9158 3.9328 3.9328 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2324-0.0493 ( 59853 PWs) bands (ev): -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -12.7330 -12.7330 -12.6563 -12.6563 -12.6472 -12.6472 -12.6259 -12.6259 -12.4892 -12.4892 -12.4741 -12.4741 -12.4420 -12.4420 -12.4314 -12.4314 -12.3980 -12.3980 -12.3827 -12.3827 -12.3623 -12.3623 -12.3542 -12.3542 -12.2217 -12.2217 -12.1989 -12.1989 -12.1601 -12.1601 -12.1523 -12.1523 -2.0022 -2.0022 -1.9806 -1.9806 -1.9157 -1.9157 -1.8907 -1.8907 -1.6166 -1.6166 -1.5835 -1.5835 -1.5400 -1.5400 -1.5262 -1.5262 -1.5021 -1.5021 -1.4505 -1.4505 -1.4346 -1.4346 -1.3949 -1.3949 -1.3575 -1.3575 -1.3339 -1.3339 -1.2503 -1.2503 -1.1794 -1.1794 -1.1308 -1.1308 -1.0397 -1.0397 -0.9643 -0.9643 -0.9340 -0.9340 -0.9019 -0.9019 -0.8652 -0.8652 -0.7982 -0.7982 -0.7515 -0.7515 -0.7231 -0.7231 -0.6593 -0.6593 -0.5457 -0.5457 -0.5244 -0.5244 -0.4778 -0.4778 -0.4307 -0.4307 -0.3921 -0.3921 -0.3348 -0.3348 -0.2574 -0.2574 -0.1980 -0.1980 -0.0668 -0.0668 -0.0191 -0.0191 0.0558 0.0558 0.0908 0.0908 0.1908 0.1908 0.1993 0.1993 0.2731 0.2731 0.3361 0.3361 0.3811 0.3811 0.4221 0.4221 0.4628 0.4628 0.5277 0.5277 0.6130 0.6130 0.6568 0.6568 3.1504 3.1504 3.1649 3.1649 3.1831 3.1831 3.2007 3.2007 3.2529 3.2529 3.2770 3.2770 3.2923 3.2923 3.3399 3.3399 3.7404 3.7404 3.7569 3.7569 3.7997 3.7997 3.8163 3.8163 3.8583 3.8583 3.8829 3.8829 3.9266 3.9266 3.9460 3.9460 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2324 0.1828 ( 59877 PWs) bands (ev): -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -12.7230 -12.7230 -12.6736 -12.6736 -12.6290 -12.6290 -12.6274 -12.6274 -12.4893 -12.4893 -12.4860 -12.4860 -12.4513 -12.4513 -12.4422 -12.4422 -12.3778 -12.3778 -12.3766 -12.3766 -12.3677 -12.3677 -12.3604 -12.3604 -12.2125 -12.2125 -12.1992 -12.1992 -12.1584 -12.1584 -12.1547 -12.1547 -1.9808 -1.9808 -1.9645 -1.9645 -1.9454 -1.9454 -1.9338 -1.9338 -1.6209 -1.6209 -1.5940 -1.5940 -1.5538 -1.5538 -1.5363 -1.5363 -1.4971 -1.4971 -1.4612 -1.4612 -1.4330 -1.4330 -1.3555 -1.3555 -1.3358 -1.3358 -1.2912 -1.2912 -1.2350 -1.2350 -1.1862 -1.1862 -1.1081 -1.1081 -1.0296 -1.0296 -0.9973 -0.9973 -0.9380 -0.9380 -0.8923 -0.8923 -0.8452 -0.8452 -0.8102 -0.8102 -0.7557 -0.7557 -0.6792 -0.6792 -0.6657 -0.6657 -0.5963 -0.5963 -0.5650 -0.5650 -0.4837 -0.4837 -0.4075 -0.4075 -0.3731 -0.3731 -0.3129 -0.3129 -0.2582 -0.2582 -0.2085 -0.2085 -0.0920 -0.0920 -0.0659 -0.0659 0.0415 0.0415 0.1100 0.1100 0.1848 0.1848 0.2052 0.2052 0.3027 0.3027 0.3474 0.3474 0.3862 0.3862 0.4482 0.4482 0.4889 0.4889 0.5297 0.5297 0.5662 0.5662 0.6059 0.6059 3.1429 3.1429 3.1763 3.1763 3.2118 3.2118 3.2224 3.2224 3.2643 3.2643 3.2701 3.2701 3.3010 3.3010 3.3301 3.3301 3.7741 3.7741 3.7950 3.7950 3.8064 3.8064 3.8196 3.8196 3.8649 3.8649 3.8922 3.8922 3.9112 3.9112 3.9239 3.9239 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2324-0.2813 ( 59876 PWs) bands (ev): -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -55.9229 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -32.5996 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9553 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -31.9334 -12.7072 -12.7072 -12.6824 -12.6824 -12.6509 -12.6509 -12.6207 -12.6207 -12.4915 -12.4915 -12.4707 -12.4707 -12.4608 -12.4608 -12.4292 -12.4292 -12.3860 -12.3860 -12.3787 -12.3787 -12.3697 -12.3697 -12.3565 -12.3565 -12.2106 -12.2106 -12.1993 -12.1993 -12.1608 -12.1608 -12.1545 -12.1545 -2.0059 -2.0059 -1.9914 -1.9914 -1.9200 -1.9200 -1.9028 -1.9028 -1.6041 -1.6041 -1.5824 -1.5824 -1.5471 -1.5471 -1.5261 -1.5261 -1.4892 -1.4892 -1.4690 -1.4690 -1.4181 -1.4181 -1.3870 -1.3870 -1.3401 -1.3401 -1.3087 -1.3087 -1.2691 -1.2691 -1.2193 -1.2193 -1.1186 -1.1186 -1.0432 -1.0432 -1.0011 -1.0011 -0.9320 -0.9320 -0.9040 -0.9040 -0.8396 -0.8396 -0.7788 -0.7788 -0.7320 -0.7320 -0.6727 -0.6727 -0.6205 -0.6205 -0.5892 -0.5892 -0.5400 -0.5400 -0.4820 -0.4820 -0.3944 -0.3944 -0.3604 -0.3604 -0.2968 -0.2968 -0.2492 -0.2492 -0.2019 -0.2019 -0.1392 -0.1392 -0.0963 -0.0963 0.0136 0.0136 0.0860 0.0860 0.1520 0.1520 0.2169 0.2169 0.2795 0.2795 0.3362 0.3362 0.4043 0.4043 0.4403 0.4403 0.4739 0.4739 0.5492 0.5492 0.5907 0.5907 0.6432 0.6432 3.1553 3.1553 3.1648 3.1648 3.2143 3.2143 3.2313 3.2313 3.2358 3.2358 3.2630 3.2630 3.2960 3.2960 3.3249 3.3249 3.7463 3.7463 3.7761 3.7761 3.7996 3.7996 3.8147 3.8147 3.8643 3.8643 3.8861 3.8861 3.9197 3.9197 3.9445 3.9445 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.1387 ev ! total energy = -940.52071104 Ry Harris-Foulkes estimate = -940.52071104 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -518.17310293 Ry hartree contribution = 292.56351643 Ry xc contribution = -195.50347884 Ry ewald contribution = -519.40764570 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file TiBr4.save init_run : 18.14s CPU 12.26s WALL ( 1 calls) electrons : 870.90s CPU 596.62s WALL ( 1 calls) Called by init_run: wfcinit : 15.99s CPU 10.63s WALL ( 1 calls) potinit : 0.41s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 664.05s CPU 490.06s WALL ( 15 calls) sum_band : 200.50s CPU 103.08s WALL ( 15 calls) v_of_rho : 0.98s CPU 0.50s WALL ( 15 calls) v_h : 0.08s CPU 0.04s WALL ( 15 calls) v_xc : 0.90s CPU 0.46s WALL ( 15 calls) newd : 4.27s CPU 2.35s WALL ( 15 calls) mix_rho : 0.94s CPU 0.50s WALL ( 15 calls) Called by c_bands: init_us_2 : 3.92s CPU 2.07s WALL ( 310 calls) cegterg : 627.33s CPU 470.57s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.22s CPU 0.63s WALL ( 150 calls) addusdens : 2.55s CPU 1.94s WALL ( 15 calls) Called by *egterg: h_psi : 450.94s CPU 296.40s WALL ( 612 calls) s_psi : 25.06s CPU 25.03s WALL ( 612 calls) g_psi : 1.48s CPU 1.47s WALL ( 452 calls) cdiaghg : 38.61s CPU 39.19s WALL ( 592 calls) cegterg:over : 38.54s CPU 38.49s WALL ( 452 calls) cegterg:upda : 35.10s CPU 36.86s WALL ( 452 calls) cegterg:last : 16.31s CPU 16.35s WALL ( 160 calls) cdiaghg:chol : 2.51s CPU 2.64s WALL ( 592 calls) cdiaghg:inve : 1.91s CPU 1.94s WALL ( 592 calls) cdiaghg:para : 3.57s CPU 3.66s WALL ( 1184 calls) Called by h_psi: h_psi:vloc : 389.91s CPU 236.30s WALL ( 612 calls) h_psi:vnl : 57.15s CPU 57.06s WALL ( 612 calls) add_vuspsi : 27.74s CPU 27.67s WALL ( 612 calls) General routines calbec : 62.47s CPU 46.22s WALL ( 762 calls) fft : 1.60s CPU 0.85s WALL ( 287 calls) fftw : 502.72s CPU 285.71s WALL ( 359928 calls) Parallel routines fft_scatter : 108.44s CPU 81.94s WALL ( 360215 calls) PWSCF : 15m 3.88s CPU 10m31.85s WALL This run was terminated on: 18:34: 9 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=