Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:24:27 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 75 31 8 4195 1087 160 Max 76 32 9 4202 1119 167 Sum 5461 2233 637 302327 79757 11693 bravais-lattice index = 14 lattice parameter (alat) = 13.1638 a.u. unit-cell volume = 1832.0048 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 13.163831 celldm(2)= 1.000000 celldm(3)= 0.927361 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.927361 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.078328 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3091205 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3091205 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3091205 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3091205 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2695820), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5391641), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2695820), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5391641), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2695820), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5391641), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2695820), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5391641), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.2695820), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 302327 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 79757 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 286, 158) NL pseudopotentials 0.81 Mb ( 143, 372) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4202) G-vector shells 0.02 Mb ( 2072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 286, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.79 Mb ( 372, 2, 158) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 131.99694, renormalised to 132.00000 Starting wfc are 174 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 27.8 secs total energy = -893.54594116 Ry Harris-Foulkes estimate = -897.51412643 Ry estimated scf accuracy < 5.30692657 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 4.6 total cpu time spent up to now is 50.1 secs total energy = -894.66019317 Ry Harris-Foulkes estimate = -897.70913733 Ry estimated scf accuracy < 6.43183512 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 1.1 total cpu time spent up to now is 61.1 secs total energy = -895.30727938 Ry Harris-Foulkes estimate = -895.41763083 Ry estimated scf accuracy < 0.68191128 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 4.5 total cpu time spent up to now is 84.4 secs total energy = -896.01293644 Ry Harris-Foulkes estimate = -896.04510789 Ry estimated scf accuracy < 0.13505714 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.2 total cpu time spent up to now is 97.0 secs total energy = -896.01791638 Ry Harris-Foulkes estimate = -896.02152259 Ry estimated scf accuracy < 0.06436136 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 1.1 total cpu time spent up to now is 109.3 secs total energy = -896.01592343 Ry Harris-Foulkes estimate = -896.02074743 Ry estimated scf accuracy < 0.05858583 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 120.7 secs total energy = -896.01460992 Ry Harris-Foulkes estimate = -896.01724791 Ry estimated scf accuracy < 0.04045497 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 132.1 secs total energy = -896.01403457 Ry Harris-Foulkes estimate = -896.01525253 Ry estimated scf accuracy < 0.03349601 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 143.8 secs total energy = -896.01377543 Ry Harris-Foulkes estimate = -896.01461396 Ry estimated scf accuracy < 0.02590326 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 154.9 secs total energy = -896.01389813 Ry Harris-Foulkes estimate = -896.01430093 Ry estimated scf accuracy < 0.02162739 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 166.1 secs total energy = -896.01577109 Ry Harris-Foulkes estimate = -896.01421730 Ry estimated scf accuracy < 0.01827298 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 1.0 total cpu time spent up to now is 178.1 secs total energy = -896.00468083 Ry Harris-Foulkes estimate = -896.01597894 Ry estimated scf accuracy < 0.02121260 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 6.4 total cpu time spent up to now is 198.0 secs total energy = -896.01171773 Ry Harris-Foulkes estimate = -896.01111448 Ry estimated scf accuracy < 0.00172685 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 6.4 total cpu time spent up to now is 216.0 secs total energy = -896.00989634 Ry Harris-Foulkes estimate = -896.01199583 Ry estimated scf accuracy < 0.00364284 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.4 total cpu time spent up to now is 236.9 secs total energy = -896.01102612 Ry Harris-Foulkes estimate = -896.01087398 Ry estimated scf accuracy < 0.00044627 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 1.0 total cpu time spent up to now is 248.9 secs total energy = -896.01133147 Ry Harris-Foulkes estimate = -896.01104761 Ry estimated scf accuracy < 0.00078472 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 266.9 secs total energy = -896.01128228 Ry Harris-Foulkes estimate = -896.01151370 Ry estimated scf accuracy < 0.00267595 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 1.0 total cpu time spent up to now is 277.9 secs total energy = -896.01046213 Ry Harris-Foulkes estimate = -896.01129238 Ry estimated scf accuracy < 0.00216105 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 295.9 secs total energy = -896.01073509 Ry Harris-Foulkes estimate = -896.01077001 Ry estimated scf accuracy < 0.00005986 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 4.7 total cpu time spent up to now is 314.2 secs total energy = -896.01075214 Ry Harris-Foulkes estimate = -896.01075406 Ry estimated scf accuracy < 0.00000559 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 3.8 total cpu time spent up to now is 329.5 secs total energy = -896.01075272 Ry Harris-Foulkes estimate = -896.01075364 Ry estimated scf accuracy < 0.00000290 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 345.5 secs total energy = -896.01075336 Ry Harris-Foulkes estimate = -896.01075338 Ry estimated scf accuracy < 0.00000009 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-11, avg # of iterations = 3.8 total cpu time spent up to now is 362.0 secs total energy = -896.01075338 Ry Harris-Foulkes estimate = -896.01075339 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-12, avg # of iterations = 3.8 total cpu time spent up to now is 379.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10005 PWs) bands (ev): -18.2772 -18.2772 -18.2665 -18.2665 -18.2564 -18.2564 -18.2204 -18.2204 -18.2116 -18.2116 -18.2005 -18.2005 -15.6395 -15.6395 -15.5864 -15.5864 -15.4914 -15.4914 -15.3327 -15.3327 -15.3081 -15.3081 -15.2945 -15.2945 -15.2833 -15.2833 -15.2420 -15.2420 -15.2362 -15.2362 -15.1715 -15.1715 -14.6078 -14.6078 -14.5502 -14.5502 -12.9416 -12.9416 -12.8141 -12.8141 -12.7924 -12.7924 -12.6951 -12.6951 -12.6637 -12.6637 -12.4888 -12.4888 -12.4791 -12.4791 -12.4532 -12.4532 -12.4246 -12.4246 -5.5594 -5.5594 -4.7237 -4.7237 -4.7232 -4.7232 -1.8709 -1.8709 -1.8694 -1.8694 -1.0010 -1.0010 -0.8227 -0.8227 -0.5701 -0.5701 0.1692 0.1692 0.2135 0.2135 0.3231 0.3231 0.3984 0.3984 0.4226 0.4226 0.4527 0.4527 0.5368 0.5368 1.1775 1.1775 1.6615 1.6615 1.6751 1.6751 2.0883 2.0883 2.1492 2.1492 2.2279 2.2279 2.4378 2.4378 2.6504 2.6504 2.7204 2.7204 3.0022 3.0022 3.1459 3.1459 3.1707 3.1707 3.2469 3.2469 3.6887 3.6887 3.7001 3.7001 3.9751 3.9751 3.9836 3.9836 4.0727 4.0727 4.1688 4.1688 4.3265 4.3265 4.3301 4.3301 4.7613 4.7613 4.7788 4.7788 4.9211 4.9211 8.2078 8.2078 8.8429 8.8429 9.2971 9.2971 10.7242 10.7242 10.9954 10.9954 11.0997 11.0997 11.5265 11.5265 12.2082 12.2082 12.4061 12.4061 12.6880 12.6880 13.6880 13.6880 13.6924 13.6924 14.2425 14.2425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2696 ( 9951 PWs) bands (ev): -18.2757 -18.2720 -18.2676 -18.2625 -18.2590 -18.2553 -18.2236 -18.2168 -18.2146 -18.2071 -18.2030 -18.2008 -15.6272 -15.5898 -15.5697 -15.5459 -15.4982 -15.4366 -15.3562 -15.3427 -15.3154 -15.3102 -15.2981 -15.2882 -15.2858 -15.2705 -15.2496 -15.2433 -15.2380 -15.2353 -15.1540 -15.1213 -14.7466 -14.6814 -14.6242 -14.5890 -12.9351 -12.9271 -12.9271 -12.9145 -12.6960 -12.6804 -12.6634 -12.6600 -12.6020 -12.5965 -12.5318 -12.5140 -12.4896 -12.4888 -12.4646 -12.4519 -12.4387 -12.4304 -5.3521 -5.3502 -4.9055 -4.9054 -4.6407 -4.6390 -2.2133 -2.2110 -1.4667 -1.4484 -0.9401 -0.8788 -0.7774 -0.7622 -0.7381 -0.6253 -0.0490 0.0879 0.1265 0.1346 0.3495 0.3648 0.4118 0.4182 0.4250 0.4455 0.4636 0.4668 0.4744 0.5804 0.9815 1.2388 1.2456 1.4126 1.6997 1.7286 2.0324 2.0437 2.1063 2.1221 2.3147 2.3228 2.3498 2.3615 2.6624 2.7410 2.7416 2.7990 2.9959 3.0450 3.1308 3.1449 3.2794 3.2816 3.4868 3.4937 3.6539 3.6545 3.8658 3.8786 3.9155 3.9167 3.9825 3.9944 4.0234 4.0385 4.1907 4.1930 4.2202 4.2255 4.3979 4.4049 4.7150 4.7318 4.7803 4.7953 4.8668 4.8700 8.1330 8.1677 8.6831 8.9677 8.9754 9.3681 10.5464 10.6330 10.7646 10.9100 11.1957 11.2498 11.3341 11.8123 12.2336 12.2857 12.4005 12.4025 12.7903 12.8603 13.6208 13.6491 14.0722 14.0783 14.2504 14.2515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5392 ( 9998 PWs) bands (ev): -18.2705 -18.2705 -18.2644 -18.2644 -18.2574 -18.2574 -18.2219 -18.2219 -18.2083 -18.2083 -18.2034 -18.2034 -15.5696 -15.5696 -15.5284 -15.5284 -15.4662 -15.4662 -15.3758 -15.3758 -15.3040 -15.3040 -15.2795 -15.2795 -15.2634 -15.2634 -15.2629 -15.2629 -15.2364 -15.2364 -15.0021 -15.0021 -14.9397 -14.9397 -14.6457 -14.6457 -12.9200 -12.9200 -12.9138 -12.9138 -12.6633 -12.6633 -12.6544 -12.6544 -12.6268 -12.6268 -12.5383 -12.5383 -12.4758 -12.4758 -12.4673 -12.4673 -12.3998 -12.3998 -4.9760 -4.9760 -4.9115 -4.9115 -4.9088 -4.9088 -2.3681 -2.3681 -1.0514 -1.0514 -0.9406 -0.9406 -0.7450 -0.7450 -0.4872 -0.4872 -0.4232 -0.4232 -0.0917 -0.0917 0.3502 0.3502 0.3549 0.3549 0.5105 0.5105 0.5411 0.5411 0.5516 0.5516 0.9651 0.9651 1.2806 1.2806 1.7930 1.7930 1.8512 1.8512 2.1587 2.1587 2.1920 2.1920 2.5056 2.5056 2.5094 2.5094 2.9176 2.9176 3.1876 3.1876 3.2196 3.2196 3.3463 3.3463 3.4587 3.4587 3.8681 3.8681 3.8704 3.8704 3.9068 3.9068 3.9150 3.9150 4.0433 4.0433 4.1047 4.1047 4.3338 4.3338 4.3382 4.3382 4.7542 4.7542 4.7645 4.7645 4.7898 4.7898 8.3160 8.3160 8.4272 8.4272 9.2195 9.2195 10.4238 10.4238 10.7641 10.7641 11.3164 11.3164 11.6838 11.6838 12.1481 12.1481 12.2694 12.2694 13.4163 13.4163 13.4314 13.4314 14.3062 14.3062 14.4364 14.4364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 9979 PWs) bands (ev): -18.2748 -18.2747 -18.2661 -18.2659 -18.2586 -18.2571 -18.2179 -18.2174 -18.2110 -18.2107 -18.2033 -18.2003 -15.6130 -15.6059 -15.5616 -15.5496 -15.4609 -15.4403 -15.3369 -15.3256 -15.3111 -15.3081 -15.2989 -15.2951 -15.2824 -15.2698 -15.2500 -15.2403 -15.2381 -15.2259 -15.1912 -15.1599 -14.7572 -14.7176 -14.6394 -14.6080 -12.8987 -12.8954 -12.8133 -12.8120 -12.7939 -12.7924 -12.7197 -12.7018 -12.6997 -12.6790 -12.4914 -12.4908 -12.4638 -12.4600 -12.4291 -12.4115 -12.3865 -12.3721 -5.3086 -5.3081 -4.6897 -4.6894 -4.5464 -4.5457 -2.3785 -2.3696 -2.1199 -2.0953 -1.2058 -1.1183 -0.9181 -0.8526 -0.7172 -0.6809 -0.2487 -0.2069 -0.0884 -0.0069 0.1361 0.1909 0.3109 0.3202 0.3823 0.3960 0.8588 0.8626 0.9830 0.9885 1.2684 1.3429 1.5184 1.6102 1.6726 1.7828 2.1496 2.1846 2.1980 2.2314 2.3211 2.3451 2.5018 2.5269 2.6846 2.7243 2.9364 2.9739 3.0142 3.0170 3.0713 3.0761 3.1543 3.1875 3.5370 3.5391 3.7060 3.7154 3.7503 3.7517 4.0268 4.0396 4.0877 4.1037 4.1133 4.1363 4.1571 4.1673 4.2987 4.3064 4.3222 4.3258 4.8025 4.8090 4.8415 4.8452 4.8897 4.8937 8.3064 8.3163 8.7034 8.7590 9.1092 9.1561 10.3635 10.5129 10.7657 10.8331 11.0107 11.0378 11.3332 11.3944 11.9358 12.0138 12.1066 12.1964 13.1410 13.1544 13.8971 13.9076 14.0020 14.0186 14.3273 14.3558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2696 ( 9987 PWs) bands (ev): -18.2735 -18.2705 -18.2667 -18.2630 -18.2596 -18.2567 -18.2201 -18.2155 -18.2121 -18.2079 -18.2043 -18.2013 -15.5921 -15.5651 -15.5345 -15.5154 -15.4464 -15.3880 -15.3484 -15.3341 -15.3261 -15.3146 -15.3009 -15.2940 -15.2836 -15.2704 -15.2496 -15.2421 -15.2415 -15.2271 -15.1765 -15.1322 -14.8288 -14.7592 -14.7244 -14.6764 -13.0177 -13.0001 -12.8804 -12.8747 -12.7967 -12.7937 -12.6259 -12.6128 -12.5806 -12.5775 -12.5059 -12.4923 -12.4618 -12.4580 -12.4091 -12.3986 -12.3885 -12.3816 -5.1459 -5.1425 -4.7621 -4.7615 -4.5050 -4.5020 -2.4867 -2.4694 -2.0368 -1.9649 -1.3897 -1.2913 -0.8421 -0.8045 -0.6673 -0.5880 -0.2464 -0.2233 -0.0738 -0.0239 0.0903 0.1407 0.3375 0.3435 0.4468 0.4663 0.8116 0.8378 0.8385 0.8841 1.2031 1.2775 1.4709 1.5338 1.7829 1.8717 1.9269 1.9774 2.0692 2.1481 2.2516 2.2744 2.5773 2.6147 2.7596 2.7944 3.0140 3.0450 3.0674 3.0790 3.1886 3.2080 3.2387 3.2475 3.4581 3.4647 3.6921 3.6952 3.7250 3.7297 3.9797 3.9836 4.1321 4.1596 4.2075 4.2181 4.2524 4.2544 4.2620 4.2797 4.3708 4.3769 4.7600 4.7617 4.8449 4.8500 4.8671 4.8748 8.1838 8.2365 8.5677 8.8175 8.9169 9.1642 10.1271 10.4310 10.6317 10.7746 11.0059 11.1101 11.3415 11.6312 11.9680 12.0331 12.0848 12.2816 13.3172 13.3326 13.8231 13.8443 14.1993 14.2054 14.3142 14.3253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5392 ( 9956 PWs) bands (ev): -18.2699 -18.2687 -18.2653 -18.2624 -18.2585 -18.2581 -18.2194 -18.2181 -18.2083 -18.2078 -18.2052 -18.2028 -15.5429 -15.5268 -15.5106 -15.4602 -15.4300 -15.4173 -15.3705 -15.3645 -15.3162 -15.3129 -15.2987 -15.2785 -15.2710 -15.2645 -15.2603 -15.2460 -15.2422 -15.2295 -15.0400 -15.0227 -15.0018 -14.9685 -14.7501 -14.7317 -13.0215 -13.0113 -12.9925 -12.9838 -12.7758 -12.7739 -12.5893 -12.5823 -12.5383 -12.5247 -12.4941 -12.4723 -12.4452 -12.4332 -12.4052 -12.3945 -12.3857 -12.3751 -4.9244 -4.9229 -4.7171 -4.7163 -4.6458 -4.6449 -2.5830 -2.5767 -1.7437 -1.7251 -1.5768 -1.5578 -0.8923 -0.8848 -0.6445 -0.6357 -0.1478 -0.0848 -0.0419 0.0201 0.0882 0.1624 0.2686 0.2901 0.5076 0.5385 0.6226 0.6324 0.7825 0.8049 1.2507 1.2955 1.3249 1.4832 1.7556 1.8660 1.8770 1.9771 2.1138 2.1439 2.1822 2.2077 2.6301 2.6391 2.8090 2.8410 3.0243 3.0393 3.1734 3.1847 3.2046 3.2145 3.3191 3.3331 3.4001 3.4059 3.6158 3.6175 3.7449 3.7515 3.9588 3.9620 4.1781 4.1957 4.2121 4.2173 4.2475 4.2618 4.3482 4.3625 4.4032 4.4115 4.7676 4.7733 4.8217 4.8374 4.8738 4.8828 8.1529 8.2842 8.3782 8.5736 8.9903 9.0815 9.9792 10.3334 10.5626 10.5846 11.0268 11.1863 11.5605 11.6503 11.8316 11.9760 12.1977 12.3077 13.6151 13.6703 13.7109 13.8098 14.3027 14.3100 14.3650 14.3867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 9942 PWs) bands (ev): -18.2718 -18.2718 -18.2654 -18.2654 -18.2599 -18.2599 -18.2148 -18.2148 -18.2089 -18.2089 -18.2044 -18.2044 -15.5675 -15.5675 -15.5136 -15.5136 -15.4550 -15.4550 -15.3297 -15.3297 -15.3111 -15.3111 -15.2973 -15.2973 -15.2583 -15.2583 -15.2415 -15.2415 -15.2187 -15.2187 -15.0905 -15.0905 -14.9770 -14.9770 -14.6766 -14.6766 -12.8396 -12.8396 -12.8129 -12.8129 -12.7917 -12.7917 -12.7537 -12.7537 -12.7050 -12.7050 -12.4887 -12.4887 -12.4543 -12.4543 -12.4043 -12.4043 -12.3145 -12.3145 -4.9182 -4.9182 -4.6654 -4.6654 -4.4372 -4.4372 -2.6798 -2.6798 -2.2939 -2.2939 -1.9234 -1.9234 -0.9394 -0.9394 -0.7378 -0.7378 -0.0365 -0.0365 0.0054 0.0054 0.0608 0.0608 0.2720 0.2720 0.4278 0.4278 0.7083 0.7083 0.8231 0.8231 1.5230 1.5230 1.6592 1.6592 2.0567 2.0567 2.2134 2.2134 2.3476 2.3476 2.3964 2.3964 2.4749 2.4749 2.6805 2.6805 2.8090 2.8090 3.0277 3.0277 3.1640 3.1640 3.2028 3.2028 3.6992 3.6992 3.7313 3.7313 3.8228 3.8228 4.1114 4.1114 4.1667 4.1667 4.1954 4.1954 4.3277 4.3277 4.5007 4.5007 4.5560 4.5560 4.5959 4.5959 4.7573 4.7573 4.9113 4.9113 8.4380 8.4380 8.5607 8.5607 8.9467 8.9467 10.2513 10.2513 10.4673 10.4673 10.9574 10.9574 11.3505 11.3505 11.7837 11.7837 12.0810 12.0810 13.4360 13.4360 14.0563 14.0563 14.1510 14.1510 14.2793 14.2794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2696 ( 9972 PWs) bands (ev): -18.2707 -18.2694 -18.2646 -18.2639 -18.2598 -18.2593 -18.2156 -18.2138 -18.2095 -18.2080 -18.2047 -18.2046 -15.5454 -15.5265 -15.4848 -15.4747 -15.4253 -15.4015 -15.3392 -15.3320 -15.3197 -15.3120 -15.3037 -15.2980 -15.2719 -15.2592 -15.2502 -15.2406 -15.2250 -15.2193 -15.0943 -15.0782 -15.0227 -14.9916 -14.7613 -14.7406 -13.0117 -13.0049 -12.9771 -12.9726 -12.7862 -12.7824 -12.6098 -12.5945 -12.5528 -12.5483 -12.5017 -12.4990 -12.4607 -12.4541 -12.3668 -12.3577 -12.3161 -12.3104 -4.9184 -4.9157 -4.5439 -4.5409 -4.3487 -4.3482 -2.7775 -2.7743 -2.3522 -2.2710 -2.0631 -1.9882 -0.9879 -0.8943 -0.7905 -0.6940 -0.1089 -0.0547 -0.0267 -0.0087 0.1290 0.1428 0.3115 0.3186 0.5286 0.5342 0.6964 0.7606 0.8605 0.8926 1.1841 1.2766 1.5799 1.6331 1.7301 1.7777 2.0998 2.1204 2.3005 2.3129 2.3341 2.3638 2.7833 2.8207 2.8881 2.9028 2.9554 2.9736 3.0290 3.0447 3.2211 3.2245 3.2915 3.3223 3.5069 3.5095 3.5486 3.5543 3.7871 3.7915 4.0254 4.0306 4.1861 4.1980 4.2720 4.2728 4.3506 4.3623 4.4943 4.5070 4.5715 4.5911 4.6391 4.6593 4.8263 4.8386 4.9379 4.9465 8.2674 8.3289 8.4441 8.4898 8.8940 8.9505 9.9743 10.0118 10.4739 10.5390 10.9434 10.9831 11.4132 11.4652 11.7100 11.7935 12.2064 12.2396 13.5713 13.6013 14.0386 14.0561 14.2409 14.2513 14.2782 14.2872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5392 ( 9976 PWs) bands (ev): -18.2682 -18.2682 -18.2629 -18.2629 -18.2594 -18.2594 -18.2148 -18.2148 -18.2084 -18.2084 -18.2048 -18.2048 -15.4869 -15.4869 -15.4535 -15.4535 -15.3600 -15.3600 -15.3465 -15.3465 -15.3221 -15.3221 -15.3082 -15.3082 -15.2767 -15.2767 -15.2464 -15.2464 -15.2274 -15.2274 -15.0898 -15.0898 -15.0111 -15.0111 -14.8528 -14.8528 -13.0889 -13.0889 -13.0572 -13.0572 -12.7872 -12.7872 -12.5502 -12.5502 -12.5208 -12.5208 -12.4610 -12.4610 -12.4338 -12.4338 -12.3270 -12.3270 -12.3152 -12.3152 -4.8907 -4.8907 -4.4432 -4.4432 -4.2512 -4.2512 -2.8771 -2.8771 -2.2810 -2.2810 -2.1642 -2.1642 -0.9473 -0.9473 -0.7458 -0.7458 -0.1598 -0.1598 -0.0616 -0.0616 0.2682 0.2682 0.3053 0.3053 0.6401 0.6401 0.8275 0.8275 0.8680 0.8680 1.0008 1.0008 1.4549 1.4549 1.7008 1.7008 2.0454 2.0454 2.3067 2.3067 2.3938 2.3938 2.9765 2.9765 3.0139 3.0139 3.0319 3.0319 3.0845 3.0845 3.1328 3.1328 3.3219 3.3219 3.3975 3.3975 3.4941 3.4941 3.7317 3.7317 3.9693 3.9693 4.1875 4.1875 4.3302 4.3302 4.3676 4.3676 4.5374 4.5374 4.5598 4.5598 4.7404 4.7404 4.8742 4.8742 5.0168 5.0168 8.1626 8.1626 8.3786 8.3786 8.8974 8.8974 9.8371 9.8371 10.4656 10.4656 10.9454 10.9454 11.5082 11.5082 11.7325 11.7325 12.3145 12.3145 13.8006 13.8006 14.0881 14.0881 14.2535 14.2535 14.3107 14.3107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 9954 PWs) bands (ev): -18.2720 -18.2715 -18.2659 -18.2652 -18.2609 -18.2590 -18.2145 -18.2144 -18.2098 -18.2087 -18.2057 -18.2031 -15.5735 -15.5549 -15.5140 -15.5117 -15.4715 -15.4400 -15.3334 -15.3315 -15.3207 -15.3049 -15.2976 -15.2937 -15.2596 -15.2533 -15.2515 -15.2329 -15.2274 -15.2230 -15.1233 -15.1156 -14.9226 -14.9061 -14.7145 -14.7006 -12.8398 -12.8383 -12.8116 -12.8106 -12.7911 -12.7905 -12.7270 -12.7252 -12.6992 -12.6965 -12.5867 -12.5839 -12.4077 -12.4071 -12.3830 -12.3769 -12.3258 -12.3245 -4.9201 -4.9192 -4.6462 -4.6462 -4.4781 -4.4769 -2.5607 -2.5585 -2.3768 -2.3710 -1.8861 -1.8778 -0.8961 -0.8361 -0.6681 -0.6139 -0.5522 -0.5493 -0.0770 -0.0058 0.0253 0.0586 0.2619 0.2675 0.6377 0.6401 0.8469 0.8554 0.9018 0.9153 1.4373 1.4846 1.7726 1.8107 1.8831 1.9017 2.1095 2.1983 2.2472 2.2720 2.4501 2.4607 2.6396 2.6410 2.7126 2.7939 2.8134 2.8252 3.0714 3.0722 3.1238 3.1396 3.1609 3.1830 3.6196 3.6208 3.7951 3.8111 3.8263 3.8279 4.0414 4.0497 4.1240 4.1305 4.2417 4.2534 4.2903 4.2915 4.3383 4.3533 4.5197 4.5286 4.6231 4.6318 4.8129 4.8133 4.9373 4.9399 8.3925 8.4618 8.5697 8.6538 8.9494 8.9645 10.2190 10.2625 10.5513 10.6318 10.9398 10.9552 11.3130 11.4318 11.7128 11.7385 11.9170 11.9951 13.4235 13.4350 14.0813 14.0927 14.1226 14.1297 14.2374 14.2609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2696 ( 9957 PWs) bands (ev): -18.2707 -18.2691 -18.2646 -18.2643 -18.2603 -18.2588 -18.2156 -18.2130 -18.2096 -18.2091 -18.2050 -18.2037 -15.5450 -15.5212 -15.4797 -15.4735 -15.4346 -15.3990 -15.3433 -15.3339 -15.3215 -15.3101 -15.3053 -15.2990 -15.2712 -15.2610 -15.2507 -15.2405 -15.2309 -15.2220 -15.1248 -15.1013 -14.9605 -14.9336 -14.7895 -14.7677 -13.0385 -13.0335 -12.9155 -12.9107 -12.8270 -12.8237 -12.5903 -12.5834 -12.5650 -12.5630 -12.5270 -12.5177 -12.4233 -12.4164 -12.3657 -12.3566 -12.3262 -12.3210 -4.8729 -4.8676 -4.6535 -4.6528 -4.3098 -4.3076 -2.6551 -2.6546 -2.4135 -2.3561 -2.0224 -1.9617 -0.9177 -0.8787 -0.7610 -0.6882 -0.4990 -0.4096 -0.0386 -0.0031 0.1119 0.1225 0.3168 0.3269 0.6280 0.6474 0.7731 0.7894 0.9930 1.0009 1.2674 1.3185 1.5840 1.6326 1.8110 1.8706 2.0710 2.1131 2.1450 2.1807 2.3574 2.3733 2.7886 2.7985 2.9066 2.9147 3.0133 3.0224 3.0673 3.0878 3.1697 3.1854 3.3069 3.3181 3.4279 3.4310 3.6097 3.6151 3.8014 3.8092 4.0614 4.0675 4.1779 4.1879 4.2404 4.2486 4.3257 4.3356 4.3936 4.4075 4.5566 4.5663 4.6605 4.6725 4.8549 4.8592 4.9304 4.9367 8.2481 8.3028 8.4529 8.6470 8.8544 8.9542 10.0006 10.1228 10.3737 10.6913 10.9373 10.9859 11.4133 11.4906 11.7085 11.8216 11.9926 12.1208 13.5745 13.5950 14.0627 14.0866 14.1819 14.2021 14.2569 14.2870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5392 ( 9988 PWs) bands (ev): -18.2689 -18.2661 -18.2651 -18.2623 -18.2596 -18.2591 -18.2156 -18.2132 -18.2102 -18.2079 -18.2049 -18.2042 -15.4895 -15.4841 -15.4498 -15.4056 -15.4032 -15.3823 -15.3461 -15.3435 -15.3400 -15.3244 -15.3117 -15.3031 -15.2786 -15.2622 -15.2595 -15.2405 -15.2346 -15.2229 -15.0612 -15.0554 -15.0471 -14.9852 -14.8801 -14.8522 -13.1278 -13.1273 -12.9751 -12.9716 -12.8661 -12.8629 -12.5172 -12.5098 -12.5007 -12.4912 -12.4842 -12.4637 -12.4410 -12.4278 -12.3350 -12.3335 -12.3264 -12.3214 -4.8104 -4.8078 -4.6344 -4.6331 -4.1705 -4.1694 -2.7553 -2.7522 -2.3407 -2.3304 -2.1578 -2.1468 -0.9599 -0.9383 -0.7366 -0.7315 -0.4275 -0.4263 -0.0399 -0.0347 0.2416 0.2577 0.3160 0.3179 0.6724 0.6757 0.7178 0.7358 0.9319 0.9487 1.1634 1.2060 1.5843 1.6928 1.7684 1.7897 2.0091 2.0420 2.0761 2.1245 2.3868 2.3921 2.8271 2.8359 3.0396 3.0461 3.0847 3.0887 3.1535 3.1610 3.1626 3.1655 3.2760 3.2867 3.3702 3.3827 3.5142 3.5177 3.6908 3.6949 4.0651 4.0661 4.2042 4.2078 4.2963 4.2971 4.3291 4.3340 4.4680 4.4860 4.5487 4.5494 4.8001 4.8021 4.8820 4.8844 4.9339 4.9361 8.1280 8.1347 8.3498 8.6688 8.7240 8.9338 9.8482 10.1112 10.1622 10.6997 10.8745 10.9835 11.5194 11.5364 11.6697 11.9053 11.9856 12.2483 13.7902 13.8320 14.0398 14.0501 14.2391 14.2611 14.2719 14.3048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2696 ( 9987 PWs) bands (ev): -18.2736 -18.2705 -18.2666 -18.2627 -18.2597 -18.2568 -18.2200 -18.2149 -18.2129 -18.2080 -18.2040 -18.2013 -15.5933 -15.5686 -15.5232 -15.5201 -15.4377 -15.4073 -15.3388 -15.3372 -15.3213 -15.3158 -15.3133 -15.2886 -15.2865 -15.2704 -15.2483 -15.2434 -15.2398 -15.2275 -15.1602 -15.1315 -14.8241 -14.8172 -14.6829 -14.6732 -13.0098 -12.9962 -12.9183 -12.9165 -12.7512 -12.7486 -12.6196 -12.5979 -12.5938 -12.5819 -12.5233 -12.5088 -12.4642 -12.4482 -12.4227 -12.4071 -12.3818 -12.3670 -5.1278 -5.1247 -4.8049 -4.8044 -4.4793 -4.4767 -2.4935 -2.4808 -2.0120 -1.9726 -1.3174 -1.2719 -0.8862 -0.8591 -0.7055 -0.6906 -0.2110 -0.1349 -0.0421 0.0398 0.1664 0.2031 0.3021 0.3100 0.4395 0.4602 0.6101 0.6189 0.9239 0.9622 1.3062 1.3645 1.4773 1.5445 1.7300 1.8185 1.9001 1.9531 2.1436 2.1675 2.2430 2.2639 2.6446 2.6838 2.8043 2.8173 2.8271 2.8961 3.0826 3.1023 3.1681 3.1939 3.3242 3.3310 3.4223 3.4316 3.7292 3.7412 3.7661 3.7690 4.0101 4.0169 4.0713 4.0918 4.1480 4.1558 4.2274 4.2380 4.2803 4.2920 4.3688 4.3853 4.7356 4.7397 4.8661 4.8747 4.8951 4.9047 8.1970 8.2507 8.5545 8.7708 8.9649 9.1616 10.1664 10.3924 10.6177 10.7413 11.0335 11.1260 11.3208 11.6025 11.8987 12.0386 12.1623 12.3054 13.2896 13.3284 13.8770 13.9202 14.1664 14.1713 14.3461 14.3562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2716 ev ! total energy = -896.01075339 Ry Harris-Foulkes estimate = -896.01075339 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -475.27939950 Ry hartree contribution = 311.89649993 Ry xc contribution = -200.83058006 Ry ewald contribution = -531.79727376 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file BiPO4.save init_run : 10.68s CPU 6.14s WALL ( 1 calls) electrons : 520.01s CPU 370.27s WALL ( 1 calls) Called by init_run: wfcinit : 8.58s CPU 4.88s WALL ( 1 calls) potinit : 0.40s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 398.86s CPU 305.37s WALL ( 24 calls) sum_band : 104.62s CPU 55.34s WALL ( 24 calls) v_of_rho : 1.09s CPU 0.56s WALL ( 25 calls) v_h : 0.11s CPU 0.06s WALL ( 25 calls) v_xc : 0.98s CPU 0.50s WALL ( 25 calls) newd : 13.72s CPU 8.12s WALL ( 25 calls) mix_rho : 1.22s CPU 0.63s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.34s WALL ( 637 calls) cegterg : 390.14s CPU 300.71s WALL ( 312 calls) Called by sum_band: sum_band:bec : 9.26s CPU 4.74s WALL ( 312 calls) addusdens : 5.67s CPU 3.78s WALL ( 24 calls) Called by *egterg: h_psi : 263.48s CPU 181.77s WALL ( 1205 calls) s_psi : 15.80s CPU 12.32s WALL ( 1205 calls) g_psi : 0.13s CPU 0.13s WALL ( 880 calls) cdiaghg : 87.02s CPU 83.85s WALL ( 1192 calls) cegterg:over : 10.84s CPU 10.73s WALL ( 880 calls) cegterg:upda : 7.06s CPU 6.12s WALL ( 880 calls) cegterg:last : 2.43s CPU 2.43s WALL ( 312 calls) cdiaghg:chol : 3.12s CPU 3.07s WALL ( 1192 calls) cdiaghg:inve : 2.50s CPU 2.36s WALL ( 1192 calls) cdiaghg:para : 5.67s CPU 5.64s WALL ( 2384 calls) Called by h_psi: h_psi:vloc : 230.66s CPU 157.65s WALL ( 1205 calls) h_psi:vnl : 32.54s CPU 23.91s WALL ( 1205 calls) add_vuspsi : 16.36s CPU 11.90s WALL ( 1205 calls) General routines calbec : 27.01s CPU 17.53s WALL ( 1517 calls) fft : 3.78s CPU 1.96s WALL ( 759 calls) ffts : 0.39s CPU 0.20s WALL ( 196 calls) fftw : 292.91s CPU 188.45s WALL ( 595348 calls) interpolate : 1.38s CPU 0.71s WALL ( 196 calls) Parallel routines fft_scatter : 217.97s CPU 146.25s WALL ( 596303 calls) PWSCF : 9m 0.98s CPU 6m28.93s WALL This run was terminated on: 21:30:56 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=