Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:17:23 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 146 85 23 5504 2422 360 Max 147 86 24 5506 2446 363 Sum 5281 3061 859 198185 87599 13021 bravais-lattice index = 14 lattice parameter (alat) = 14.7881 a.u. unit-cell volume = 2011.1413 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 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)= 14.788138 celldm(2)= 1.000000 celldm(3)= 0.695453 celldm(4)= 0.239412 celldm(5)= 0.239412 celldm(6)= 0.355742 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.355742 0.934584 0.000000 ) a(3) = ( 0.166500 0.114777 0.665401 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.380642 -0.184567 ) b(2) = ( 0.000000 1.069994 -0.184567 ) b(3) = ( 0.000000 0.000000 1.502853 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3757131), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7514263), wk = 0.0277778 k( 4) = ( 0.0000000 0.3566648 -0.0615223), wk = 0.0555556 k( 5) = ( 0.0000000 0.3566648 0.3141908), wk = 0.0555556 k( 6) = ( 0.0000000 0.3566648 -0.8129485), wk = 0.0555556 k( 7) = ( 0.0000000 0.3566648 -0.4372354), wk = 0.0555556 k( 8) = ( 0.3333333 -0.1268805 -0.0615223), wk = 0.0555556 k( 9) = ( 0.3333333 -0.1268805 0.3141908), wk = 0.0555556 k( 10) = ( 0.3333333 -0.1268805 -0.8129485), wk = 0.0555556 k( 11) = ( 0.3333333 -0.1268805 -0.4372354), wk = 0.0555556 k( 12) = ( 0.3333333 0.2297843 -0.1230446), wk = 0.0555556 k( 13) = ( 0.3333333 0.2297843 0.2526685), wk = 0.0555556 k( 14) = ( 0.3333333 0.2297843 -0.8744708), wk = 0.0555556 k( 15) = ( 0.3333333 0.2297843 -0.4987577), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4835453 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4835453 0.3757131), wk = 0.0555556 k( 18) = ( 0.3333333 -0.4835453 -0.7514263), wk = 0.0555556 k( 19) = ( 0.3333333 -0.4835453 -0.3757131), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 198185 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 87599 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.45 Mb ( 616, 154) NL pseudopotentials 2.52 Mb ( 308, 536) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5506) G-vector shells 0.04 Mb ( 5412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.79 Mb ( 616, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.52 Mb ( 536, 2, 154) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.97217, renormalised to 128.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 37.2 secs total energy = -643.43202896 Ry Harris-Foulkes estimate = -648.80699678 Ry estimated scf accuracy < 7.42301451 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-03, avg # of iterations = 4.2 total cpu time spent up to now is 64.3 secs total energy = -645.80431345 Ry Harris-Foulkes estimate = -649.85908713 Ry estimated scf accuracy < 8.70737918 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-03, avg # of iterations = 2.0 total cpu time spent up to now is 80.1 secs total energy = -645.86011079 Ry Harris-Foulkes estimate = -646.51267493 Ry estimated scf accuracy < 1.38646715 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 6.1 total cpu time spent up to now is 114.6 secs total energy = -647.39383839 Ry Harris-Foulkes estimate = -647.93190312 Ry estimated scf accuracy < 1.49877653 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 1.1 total cpu time spent up to now is 129.3 secs total energy = -647.32723172 Ry Harris-Foulkes estimate = -647.45372120 Ry estimated scf accuracy < 0.46557312 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 3.8 total cpu time spent up to now is 153.5 secs total energy = -647.50217292 Ry Harris-Foulkes estimate = -647.50331588 Ry estimated scf accuracy < 0.00321040 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.51E-06, avg # of iterations = 7.5 total cpu time spent up to now is 189.4 secs total energy = -647.50529255 Ry Harris-Foulkes estimate = -647.50479663 Ry estimated scf accuracy < 0.00235623 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 2.1 total cpu time spent up to now is 205.1 secs total energy = -647.50445620 Ry Harris-Foulkes estimate = -647.50535315 Ry estimated scf accuracy < 0.00352511 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 2.0 total cpu time spent up to now is 220.9 secs total energy = -647.50398787 Ry Harris-Foulkes estimate = -647.50451784 Ry estimated scf accuracy < 0.00184680 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.0 total cpu time spent up to now is 237.3 secs total energy = -647.50432379 Ry Harris-Foulkes estimate = -647.50412342 Ry estimated scf accuracy < 0.00058218 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 1.1 total cpu time spent up to now is 252.1 secs total energy = -647.50404453 Ry Harris-Foulkes estimate = -647.50435553 Ry estimated scf accuracy < 0.00102393 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 267.2 secs total energy = -647.50390046 Ry Harris-Foulkes estimate = -647.50408446 Ry estimated scf accuracy < 0.00036685 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 4.2 total cpu time spent up to now is 293.2 secs total energy = -647.50416201 Ry Harris-Foulkes estimate = -647.50416289 Ry estimated scf accuracy < 0.00014915 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 308.3 secs total energy = -647.50421735 Ry Harris-Foulkes estimate = -647.50416270 Ry estimated scf accuracy < 0.00014585 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 323.5 secs total energy = -647.50417410 Ry Harris-Foulkes estimate = -647.50422230 Ry estimated scf accuracy < 0.00028084 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 338.5 secs total energy = -647.50416670 Ry Harris-Foulkes estimate = -647.50417651 Ry estimated scf accuracy < 0.00019094 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 353.7 secs total energy = -647.50415856 Ry Harris-Foulkes estimate = -647.50416726 Ry estimated scf accuracy < 0.00017088 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 368.3 secs total energy = -647.50413256 Ry Harris-Foulkes estimate = -647.50415895 Ry estimated scf accuracy < 0.00014895 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 383.5 secs total energy = -647.50413195 Ry Harris-Foulkes estimate = -647.50413460 Ry estimated scf accuracy < 0.00008814 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 398.5 secs total energy = -647.50411937 Ry Harris-Foulkes estimate = -647.50413301 Ry estimated scf accuracy < 0.00007706 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 413.2 secs total energy = -647.50409668 Ry Harris-Foulkes estimate = -647.50412130 Ry estimated scf accuracy < 0.00004226 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 437.1 secs total energy = -647.50413023 Ry Harris-Foulkes estimate = -647.50412805 Ry estimated scf accuracy < 0.00002720 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 451.9 secs total energy = -647.50413365 Ry Harris-Foulkes estimate = -647.50413032 Ry estimated scf accuracy < 0.00003217 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 466.8 secs total energy = -647.50413016 Ry Harris-Foulkes estimate = -647.50413401 Ry estimated scf accuracy < 0.00004575 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 483.0 secs total energy = -647.50412335 Ry Harris-Foulkes estimate = -647.50413033 Ry estimated scf accuracy < 0.00003737 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 498.1 secs total energy = -647.50412142 Ry Harris-Foulkes estimate = -647.50412383 Ry estimated scf accuracy < 0.00002182 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 513.0 secs total energy = -647.50411479 Ry Harris-Foulkes estimate = -647.50412205 Ry estimated scf accuracy < 0.00001389 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.5 total cpu time spent up to now is 536.6 secs total energy = -647.50412008 Ry Harris-Foulkes estimate = -647.50412171 Ry estimated scf accuracy < 0.00000346 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 2.1 total cpu time spent up to now is 552.6 secs total energy = -647.50412021 Ry Harris-Foulkes estimate = -647.50412040 Ry estimated scf accuracy < 0.00000047 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 4.0 total cpu time spent up to now is 580.7 secs total energy = -647.50412082 Ry Harris-Foulkes estimate = -647.50412099 Ry estimated scf accuracy < 0.00000059 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 1.0 total cpu time spent up to now is 595.4 secs total energy = -647.50412069 Ry Harris-Foulkes estimate = -647.50412083 Ry estimated scf accuracy < 0.00000026 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 619.3 secs total energy = -647.50412085 Ry Harris-Foulkes estimate = -647.50412088 Ry estimated scf accuracy < 0.00000017 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 634.0 secs total energy = -647.50412081 Ry Harris-Foulkes estimate = -647.50412085 Ry estimated scf accuracy < 0.00000011 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-11, avg # of iterations = 3.1 total cpu time spent up to now is 654.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10979 PWs) bands (ev): -33.3140 -33.3140 -33.3120 -33.3120 -14.7725 -14.7725 -14.7505 -14.7505 -14.4546 -14.4546 -14.4284 -14.4284 -14.3959 -14.3959 -14.3419 -14.3419 -13.8557 -13.8557 -13.5697 -13.5697 -13.0067 -13.0067 -12.9852 -12.9852 -12.4063 -12.4063 -12.3621 -12.3621 -12.2495 -12.2495 -12.0721 -12.0721 -11.8510 -11.8510 -11.8162 -11.8162 -11.8049 -11.8049 -11.7316 -11.7316 -11.7169 -11.7169 -11.5694 -11.5694 -1.2045 -1.2045 -1.1922 -1.1922 -1.1099 -1.1099 -0.7708 -0.7708 -0.7067 -0.7067 -0.6843 -0.6843 -0.1121 -0.1121 0.3825 0.3825 0.5382 0.5382 0.5722 0.5722 0.6787 0.6787 0.7120 0.7120 0.9313 0.9313 1.1257 1.1257 1.3535 1.3535 1.5176 1.5176 1.6835 1.6835 1.8381 1.8381 1.8980 1.8980 1.9912 1.9912 2.1105 2.1105 2.1920 2.1920 2.3605 2.3605 2.3848 2.3848 2.4217 2.4217 2.5097 2.5097 2.8498 2.8498 2.8956 2.8956 3.0189 3.0189 3.1127 3.1127 3.1543 3.1543 3.1901 3.1901 3.3529 3.3529 3.3545 3.3545 3.4532 3.4532 3.4634 3.4634 3.5864 3.5864 3.6493 3.6493 3.7109 3.7109 3.8877 3.8877 4.0138 4.0138 4.5903 4.5903 8.7513 8.7513 11.1471 11.1471 11.3898 11.3898 11.3930 11.3930 11.6238 11.6238 11.7855 11.7855 11.8846 11.8846 11.9202 11.9202 12.1114 12.1114 12.1864 12.1864 12.6704 12.6704 12.7593 12.7593 12.7909 12.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3757 ( 10926 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7699 -14.7699 -14.7538 -14.7538 -14.4613 -14.4613 -14.4225 -14.4225 -14.4018 -14.4018 -14.3587 -14.3587 -13.7156 -13.7156 -13.4918 -13.4918 -13.1485 -13.1485 -13.0813 -13.0813 -12.3834 -12.3834 -12.3034 -12.3034 -12.1800 -12.1800 -12.0306 -12.0306 -12.0052 -12.0052 -11.8599 -11.8599 -11.8446 -11.8446 -11.7060 -11.7060 -11.6721 -11.6721 -11.6061 -11.6061 -1.2707 -1.2707 -1.1893 -1.1893 -0.8330 -0.8330 -0.6402 -0.6402 -0.5933 -0.5933 -0.4468 -0.4468 0.1650 0.1650 0.2719 0.2719 0.3341 0.3341 0.4889 0.4889 0.5811 0.5811 0.6538 0.6538 1.0533 1.0533 1.2039 1.2039 1.2822 1.2822 1.5372 1.5372 1.6733 1.6733 1.7128 1.7128 1.8087 1.8087 1.8521 1.8521 2.1474 2.1474 2.2545 2.2545 2.3197 2.3197 2.4182 2.4182 2.4931 2.4931 2.4969 2.4969 2.8308 2.8308 2.8323 2.8323 3.0518 3.0518 3.0550 3.0550 3.1435 3.1435 3.1622 3.1622 3.2545 3.2545 3.2996 3.2996 3.4172 3.4172 3.4810 3.4810 3.5914 3.5914 3.7699 3.7699 3.7867 3.7867 3.8179 3.8179 3.8990 3.8990 4.1231 4.1231 9.4410 9.4410 11.2603 11.2603 11.3656 11.3656 11.5015 11.5015 11.5615 11.5615 11.5757 11.5757 11.7234 11.7234 12.0403 12.0403 12.1344 12.1344 12.2928 12.2928 12.4393 12.4393 12.6513 12.6513 12.9250 12.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7514 ( 10948 PWs) bands (ev): -33.3130 -33.3130 -33.3130 -33.3130 -14.7627 -14.7627 -14.7627 -14.7627 -14.4469 -14.4469 -14.4469 -14.4469 -14.3825 -14.3825 -14.3825 -14.3825 -13.4309 -13.4309 -13.4309 -13.4309 -13.2949 -13.2949 -13.2949 -13.2949 -12.2723 -12.2723 -12.2723 -12.2723 -12.0826 -12.0826 -12.0826 -12.0826 -12.0583 -12.0583 -12.0583 -12.0583 -11.7645 -11.7645 -11.7645 -11.7645 -11.6303 -11.6303 -11.6303 -11.6303 -1.2162 -1.2162 -1.2162 -1.2162 -0.5660 -0.5660 -0.5660 -0.5660 -0.2052 -0.2052 -0.2052 -0.2052 0.0627 0.0627 0.0627 0.0627 0.2718 0.2718 0.2718 0.2718 0.7277 0.7277 0.7277 0.7277 1.1292 1.1292 1.1292 1.1292 1.4454 1.4454 1.4454 1.4454 1.5776 1.5776 1.5776 1.5776 1.9025 1.9025 1.9025 1.9025 1.9668 1.9668 1.9668 1.9668 2.4110 2.4110 2.4110 2.4110 2.5547 2.5547 2.5547 2.5547 2.8761 2.8761 2.8761 2.8761 2.9384 2.9384 2.9384 2.9384 3.1650 3.1650 3.1650 3.1650 3.2719 3.2719 3.2719 3.2719 3.3481 3.3481 3.3481 3.3481 3.6284 3.6284 3.6284 3.6284 3.7840 3.7840 3.7840 3.7840 3.8913 3.8913 3.8913 3.8913 10.7220 10.7220 10.7221 10.7221 11.4941 11.4941 11.4941 11.4941 11.5393 11.5393 11.5393 11.5393 11.7407 11.7407 11.7407 11.7407 12.0201 12.0201 12.0201 12.0201 12.6620 12.6620 12.6620 12.6620 12.8915 12.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3567-0.0615 ( 10922 PWs) bands (ev): -33.3140 -33.3140 -33.3120 -33.3120 -14.7693 -14.7693 -14.7572 -14.7572 -14.4523 -14.4523 -14.4387 -14.4387 -14.3968 -14.3968 -14.3579 -14.3579 -13.7667 -13.7667 -13.6018 -13.6018 -13.0018 -13.0018 -12.9899 -12.9899 -12.4889 -12.4889 -12.4500 -12.4500 -12.1592 -12.1592 -12.0007 -12.0007 -11.8813 -11.8813 -11.8274 -11.8274 -11.7956 -11.7956 -11.7186 -11.7186 -11.6863 -11.6863 -11.5983 -11.5983 -1.3968 -1.3968 -1.1527 -1.1527 -1.1000 -1.1000 -0.8623 -0.8623 -0.7216 -0.7216 -0.5139 -0.5139 -0.0468 -0.0468 0.3171 0.3171 0.5983 0.5983 0.6410 0.6410 0.7556 0.7556 0.8705 0.8705 0.9483 0.9483 1.1072 1.1072 1.2227 1.2227 1.4065 1.4065 1.6745 1.6745 1.7589 1.7589 1.9089 1.9089 2.0635 2.0635 2.1946 2.1946 2.2610 2.2610 2.2895 2.2895 2.4493 2.4493 2.5095 2.5095 2.6313 2.6313 2.7760 2.7760 2.8463 2.8463 2.9500 2.9500 2.9805 2.9805 3.1001 3.1001 3.1405 3.1405 3.1899 3.1899 3.4077 3.4077 3.4619 3.4619 3.5068 3.5068 3.6536 3.6536 3.6651 3.6651 3.7435 3.7435 3.7964 3.7964 3.9763 3.9763 4.5670 4.5670 9.4118 9.4118 10.6941 10.6941 11.4444 11.4444 11.5057 11.5057 11.5954 11.5954 11.7394 11.7394 11.8033 11.8033 11.8616 11.8616 11.8911 11.8911 11.9992 11.9992 12.2776 12.2776 12.5753 12.5753 12.8363 12.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3567 0.3142 ( 10942 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7683 -14.7683 -14.7573 -14.7573 -14.4638 -14.4638 -14.4249 -14.4249 -14.3989 -14.3989 -14.3624 -14.3624 -13.6814 -13.6814 -13.5140 -13.5140 -13.1189 -13.1189 -13.1040 -13.1040 -12.4184 -12.4184 -12.2973 -12.2973 -12.1982 -12.1982 -12.0395 -12.0395 -11.9726 -11.9726 -11.8621 -11.8621 -11.8159 -11.8159 -11.7330 -11.7330 -11.6596 -11.6596 -11.6052 -11.6052 -1.2736 -1.2736 -1.1322 -1.1322 -0.8525 -0.8525 -0.7300 -0.7300 -0.5847 -0.5847 -0.4338 -0.4338 0.0484 0.0484 0.3028 0.3028 0.3519 0.3519 0.4652 0.4652 0.6455 0.6455 0.7035 0.7035 1.1082 1.1082 1.2851 1.2851 1.3630 1.3630 1.4078 1.4078 1.5638 1.5638 1.7294 1.7294 1.8271 1.8271 2.0398 2.0398 2.1266 2.1266 2.2579 2.2579 2.3062 2.3062 2.3906 2.3906 2.4321 2.4321 2.5984 2.5984 2.7233 2.7233 2.8301 2.8301 2.8841 2.8841 2.9857 2.9857 3.1069 3.1069 3.1502 3.1502 3.2200 3.2200 3.3656 3.3656 3.4806 3.4806 3.5843 3.5843 3.6269 3.6269 3.6900 3.6900 3.7831 3.7831 3.8082 3.8082 3.8928 3.8928 4.1893 4.1893 9.8151 9.8151 11.0766 11.0766 11.4377 11.4377 11.5013 11.5013 11.5927 11.5927 11.6096 11.6096 11.7671 11.7671 11.8373 11.8373 11.9874 11.9874 12.0873 12.0873 12.3108 12.3108 12.4122 12.4122 12.6280 12.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3567-0.8129 ( 10947 PWs) bands (ev): -33.3130 -33.3130 -33.3130 -33.3130 -14.7657 -14.7657 -14.7633 -14.7633 -14.4548 -14.4548 -14.4481 -14.4481 -14.3782 -14.3782 -14.3735 -14.3735 -13.4204 -13.4204 -13.4007 -13.4007 -13.3397 -13.3397 -13.2917 -13.2917 -12.2948 -12.2948 -12.1797 -12.1797 -12.1705 -12.1705 -12.1106 -12.1106 -12.0742 -12.0742 -12.0194 -12.0194 -11.7552 -11.7552 -11.7505 -11.7505 -11.6352 -11.6352 -11.6252 -11.6252 -1.2392 -1.2392 -1.0530 -1.0530 -0.8315 -0.8315 -0.5327 -0.5327 -0.1432 -0.1432 -0.1170 -0.1170 -0.0627 -0.0627 0.0402 0.0402 0.2914 0.2914 0.3813 0.3813 0.6191 0.6191 0.7458 0.7458 1.0672 1.0672 1.2384 1.2384 1.4083 1.4083 1.4852 1.4852 1.5348 1.5348 1.6390 1.6390 1.8025 1.8025 1.9612 1.9612 2.1217 2.1217 2.1626 2.1626 2.2043 2.2043 2.3573 2.3573 2.5803 2.5803 2.5923 2.5923 2.7057 2.7057 2.8258 2.8258 2.8751 2.8751 2.9434 2.9434 3.0246 3.0246 3.1475 3.1475 3.2045 3.2045 3.3111 3.3111 3.4093 3.4093 3.5500 3.5500 3.6455 3.6455 3.7318 3.7318 3.7534 3.7534 3.7935 3.7935 3.8421 3.8421 3.9180 3.9180 10.8992 10.8992 11.0744 11.0744 11.3749 11.3749 11.4564 11.4564 11.4823 11.4823 11.6561 11.6561 11.7045 11.7045 11.8575 11.8575 11.9450 11.9450 12.0530 12.0530 12.2902 12.2902 12.4051 12.4051 12.6423 12.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3567-0.4372 ( 10922 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7695 -14.7695 -14.7589 -14.7589 -14.4681 -14.4681 -14.4263 -14.4263 -14.3992 -14.3992 -14.3602 -14.3602 -13.6427 -13.6427 -13.5311 -13.5311 -13.1397 -13.1397 -13.0821 -13.0821 -12.4864 -12.4864 -12.3206 -12.3206 -12.1243 -12.1243 -12.0111 -12.0111 -11.9864 -11.9864 -11.8761 -11.8761 -11.8283 -11.8283 -11.7270 -11.7270 -11.6506 -11.6506 -11.6060 -11.6060 -1.3617 -1.3617 -1.1497 -1.1497 -0.9593 -0.9593 -0.6518 -0.6518 -0.5407 -0.5407 -0.4175 -0.4175 0.1755 0.1755 0.2979 0.2979 0.3879 0.3879 0.5816 0.5816 0.6108 0.6108 0.8008 0.8008 0.9791 0.9791 1.1865 1.1865 1.2898 1.2898 1.4841 1.4841 1.5222 1.5222 1.7021 1.7021 1.9529 1.9529 2.0806 2.0806 2.1356 2.1356 2.1904 2.1904 2.2678 2.2678 2.4074 2.4074 2.4306 2.4306 2.5012 2.5012 2.8133 2.8133 2.8932 2.8932 2.9436 2.9436 2.9835 2.9835 3.0700 3.0700 3.0956 3.0956 3.1939 3.1939 3.3095 3.3095 3.4473 3.4473 3.5845 3.5845 3.6264 3.6264 3.7075 3.7075 3.7776 3.7776 3.8043 3.8043 3.8861 3.8861 4.1782 4.1782 10.0853 10.0853 10.8137 10.8137 11.4313 11.4313 11.5387 11.5387 11.5884 11.5884 11.6289 11.6289 11.7306 11.7306 11.9246 11.9246 12.0608 12.0608 12.0793 12.0793 12.3743 12.3743 12.5452 12.5452 12.7807 12.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269-0.0615 ( 10922 PWs) bands (ev): -33.3140 -33.3140 -33.3120 -33.3120 -14.7693 -14.7693 -14.7572 -14.7572 -14.4523 -14.4523 -14.4387 -14.4387 -14.3968 -14.3968 -14.3579 -14.3579 -13.7667 -13.7667 -13.6018 -13.6018 -13.0018 -13.0018 -12.9899 -12.9899 -12.4889 -12.4889 -12.4500 -12.4500 -12.1592 -12.1592 -12.0007 -12.0007 -11.8813 -11.8813 -11.8274 -11.8274 -11.7956 -11.7956 -11.7186 -11.7186 -11.6863 -11.6863 -11.5983 -11.5983 -1.3968 -1.3968 -1.1527 -1.1527 -1.1000 -1.1000 -0.8623 -0.8623 -0.7216 -0.7216 -0.5139 -0.5139 -0.0468 -0.0468 0.3171 0.3171 0.5983 0.5983 0.6410 0.6410 0.7556 0.7556 0.8705 0.8705 0.9483 0.9483 1.1072 1.1072 1.2227 1.2227 1.4065 1.4065 1.6745 1.6745 1.7589 1.7589 1.9089 1.9089 2.0635 2.0635 2.1946 2.1946 2.2610 2.2610 2.2895 2.2895 2.4493 2.4493 2.5095 2.5095 2.6313 2.6313 2.7760 2.7760 2.8463 2.8463 2.9500 2.9500 2.9805 2.9805 3.1001 3.1001 3.1405 3.1405 3.1899 3.1899 3.4077 3.4077 3.4619 3.4619 3.5068 3.5068 3.6536 3.6536 3.6651 3.6651 3.7435 3.7435 3.7964 3.7964 3.9763 3.9763 4.5670 4.5670 9.4118 9.4118 10.6941 10.6941 11.4444 11.4444 11.5057 11.5057 11.5954 11.5954 11.7394 11.7394 11.8033 11.8033 11.8616 11.8616 11.8911 11.8911 11.9992 11.9992 12.2776 12.2776 12.5753 12.5753 12.8363 12.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269 0.3142 ( 10942 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7683 -14.7683 -14.7573 -14.7573 -14.4638 -14.4638 -14.4249 -14.4249 -14.3989 -14.3989 -14.3624 -14.3624 -13.6814 -13.6814 -13.5140 -13.5140 -13.1189 -13.1189 -13.1040 -13.1040 -12.4184 -12.4184 -12.2973 -12.2973 -12.1982 -12.1982 -12.0395 -12.0395 -11.9726 -11.9726 -11.8621 -11.8621 -11.8159 -11.8159 -11.7330 -11.7330 -11.6596 -11.6596 -11.6052 -11.6052 -1.2736 -1.2736 -1.1322 -1.1322 -0.8525 -0.8525 -0.7300 -0.7300 -0.5847 -0.5847 -0.4338 -0.4338 0.0484 0.0484 0.3028 0.3028 0.3519 0.3519 0.4652 0.4652 0.6455 0.6455 0.7035 0.7035 1.1082 1.1082 1.2851 1.2851 1.3630 1.3630 1.4078 1.4078 1.5638 1.5638 1.7294 1.7294 1.8271 1.8271 2.0398 2.0398 2.1266 2.1266 2.2579 2.2579 2.3062 2.3062 2.3906 2.3906 2.4321 2.4321 2.5984 2.5984 2.7233 2.7233 2.8301 2.8301 2.8841 2.8841 2.9857 2.9857 3.1069 3.1069 3.1502 3.1502 3.2200 3.2200 3.3656 3.3656 3.4806 3.4806 3.5843 3.5843 3.6269 3.6269 3.6900 3.6900 3.7831 3.7831 3.8082 3.8082 3.8928 3.8928 4.1893 4.1893 9.8151 9.8151 11.0766 11.0766 11.4377 11.4377 11.5013 11.5013 11.5927 11.5927 11.6096 11.6096 11.7671 11.7671 11.8373 11.8373 11.9874 11.9874 12.0873 12.0873 12.3108 12.3108 12.4122 12.4122 12.6280 12.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269-0.8129 ( 10947 PWs) bands (ev): -33.3130 -33.3130 -33.3130 -33.3130 -14.7657 -14.7657 -14.7633 -14.7633 -14.4548 -14.4548 -14.4481 -14.4481 -14.3782 -14.3782 -14.3735 -14.3735 -13.4204 -13.4204 -13.4007 -13.4007 -13.3397 -13.3397 -13.2917 -13.2917 -12.2948 -12.2948 -12.1797 -12.1797 -12.1705 -12.1705 -12.1106 -12.1106 -12.0742 -12.0742 -12.0194 -12.0194 -11.7552 -11.7552 -11.7505 -11.7505 -11.6352 -11.6352 -11.6252 -11.6252 -1.2392 -1.2392 -1.0530 -1.0530 -0.8315 -0.8315 -0.5327 -0.5327 -0.1432 -0.1432 -0.1170 -0.1170 -0.0627 -0.0627 0.0402 0.0402 0.2914 0.2914 0.3813 0.3813 0.6191 0.6191 0.7458 0.7458 1.0672 1.0672 1.2384 1.2384 1.4083 1.4083 1.4852 1.4852 1.5348 1.5348 1.6390 1.6390 1.8025 1.8025 1.9612 1.9612 2.1217 2.1217 2.1626 2.1626 2.2043 2.2043 2.3573 2.3573 2.5803 2.5803 2.5923 2.5923 2.7057 2.7057 2.8258 2.8258 2.8751 2.8751 2.9434 2.9434 3.0246 3.0246 3.1475 3.1475 3.2045 3.2045 3.3111 3.3111 3.4093 3.4093 3.5500 3.5500 3.6455 3.6455 3.7318 3.7318 3.7534 3.7534 3.7935 3.7935 3.8421 3.8421 3.9180 3.9180 10.8992 10.8992 11.0744 11.0744 11.3749 11.3749 11.4564 11.4564 11.4823 11.4823 11.6561 11.6561 11.7045 11.7045 11.8575 11.8575 11.9450 11.9450 12.0530 12.0530 12.2902 12.2902 12.4051 12.4051 12.6423 12.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269-0.4372 ( 10922 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7695 -14.7695 -14.7589 -14.7589 -14.4681 -14.4681 -14.4263 -14.4263 -14.3992 -14.3992 -14.3602 -14.3602 -13.6427 -13.6427 -13.5311 -13.5311 -13.1397 -13.1397 -13.0821 -13.0821 -12.4864 -12.4864 -12.3206 -12.3206 -12.1243 -12.1243 -12.0111 -12.0111 -11.9864 -11.9864 -11.8761 -11.8761 -11.8283 -11.8283 -11.7270 -11.7270 -11.6506 -11.6506 -11.6060 -11.6060 -1.3617 -1.3617 -1.1497 -1.1497 -0.9593 -0.9593 -0.6518 -0.6518 -0.5407 -0.5407 -0.4175 -0.4175 0.1755 0.1755 0.2979 0.2979 0.3879 0.3879 0.5816 0.5816 0.6108 0.6108 0.8008 0.8008 0.9791 0.9791 1.1865 1.1865 1.2898 1.2898 1.4841 1.4841 1.5222 1.5222 1.7021 1.7021 1.9529 1.9529 2.0806 2.0806 2.1356 2.1356 2.1904 2.1904 2.2678 2.2678 2.4074 2.4074 2.4306 2.4306 2.5012 2.5012 2.8133 2.8133 2.8932 2.8932 2.9436 2.9436 2.9835 2.9835 3.0700 3.0700 3.0956 3.0956 3.1939 3.1939 3.3095 3.3095 3.4473 3.4473 3.5845 3.5845 3.6264 3.6264 3.7075 3.7075 3.7776 3.7776 3.8043 3.8043 3.8861 3.8861 4.1782 4.1782 10.0853 10.0853 10.8137 10.8137 11.4313 11.4313 11.5387 11.5387 11.5884 11.5884 11.6289 11.6289 11.7306 11.7306 11.9246 11.9246 12.0608 12.0608 12.0793 12.0793 12.3743 12.3743 12.5452 12.5452 12.7807 12.7807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298-0.1230 ( 10937 PWs) bands (ev): -33.3140 -33.3140 -33.3120 -33.3120 -14.7776 -14.7776 -14.7582 -14.7582 -14.4669 -14.4669 -14.4403 -14.4403 -14.3960 -14.3960 -14.3405 -14.3405 -13.7222 -13.7222 -13.6035 -13.6035 -13.0175 -13.0175 -12.9804 -12.9804 -12.6907 -12.6907 -12.2668 -12.2668 -12.1239 -12.1239 -12.0504 -12.0504 -11.8738 -11.8738 -11.8190 -11.8190 -11.7915 -11.7915 -11.7257 -11.7257 -11.7146 -11.7146 -11.5774 -11.5774 -1.4623 -1.4623 -1.2378 -1.2378 -1.1332 -1.1332 -0.8488 -0.8488 -0.7804 -0.7804 -0.3517 -0.3517 0.1040 0.1040 0.5123 0.5123 0.6115 0.6115 0.6430 0.6430 0.7069 0.7069 0.9311 0.9311 1.0295 1.0295 1.0603 1.0603 1.2310 1.2310 1.4032 1.4032 1.4473 1.4473 1.5404 1.5404 1.9989 1.9989 2.0021 2.0021 2.0505 2.0505 2.3020 2.3020 2.3774 2.3774 2.4336 2.4336 2.4680 2.4680 2.6330 2.6330 2.7483 2.7483 2.9174 2.9174 2.9871 2.9871 3.0327 3.0327 3.0549 3.0549 3.0922 3.0922 3.2213 3.2213 3.3617 3.3617 3.4339 3.4339 3.5325 3.5325 3.5967 3.5967 3.7634 3.7634 3.8034 3.8034 3.8228 3.8228 3.9633 3.9633 4.5451 4.5451 9.6149 9.6149 11.0933 11.0933 11.2113 11.2113 11.4378 11.4378 11.4753 11.4753 11.6500 11.6500 11.7969 11.7969 11.8365 11.8365 11.9363 11.9363 11.9941 11.9941 12.3430 12.3430 12.3698 12.3698 12.5826 12.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 0.2527 ( 10972 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7721 -14.7721 -14.7541 -14.7541 -14.4637 -14.4637 -14.4243 -14.4243 -14.4045 -14.4045 -14.3591 -14.3591 -13.6735 -13.6735 -13.5151 -13.5151 -13.1267 -13.1267 -13.0948 -13.0948 -12.4886 -12.4886 -12.2551 -12.2551 -12.1113 -12.1113 -12.0930 -12.0930 -11.9562 -11.9562 -11.8704 -11.8704 -11.8455 -11.8455 -11.7205 -11.7205 -11.6535 -11.6535 -11.6144 -11.6144 -1.2732 -1.2732 -1.1989 -1.1989 -0.8003 -0.8003 -0.6672 -0.6672 -0.4859 -0.4859 -0.4624 -0.4624 -0.0248 -0.0248 0.2605 0.2605 0.4625 0.4625 0.4820 0.4820 0.6272 0.6272 0.6907 0.6907 1.1387 1.1387 1.2956 1.2956 1.3057 1.3057 1.3424 1.3424 1.3980 1.3980 1.6403 1.6403 1.7901 1.7901 2.0555 2.0555 2.1091 2.1091 2.2585 2.2585 2.2665 2.2665 2.4727 2.4727 2.5026 2.5026 2.5960 2.5960 2.7312 2.7312 2.7432 2.7432 2.9645 2.9645 3.0987 3.0987 3.1534 3.1534 3.1837 3.1837 3.3027 3.3027 3.4204 3.4204 3.4306 3.4306 3.5623 3.5623 3.5740 3.5740 3.7047 3.7047 3.7269 3.7269 3.8185 3.8185 3.8887 3.8887 4.2183 4.2183 9.8361 9.8361 11.2532 11.2532 11.4506 11.4506 11.4738 11.4738 11.5326 11.5326 11.6473 11.6473 11.6798 11.6798 11.8969 11.8969 11.9572 11.9572 11.9944 11.9944 12.2736 12.2736 12.4060 12.4060 12.5988 12.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298-0.8745 ( 10945 PWs) bands (ev): -33.3130 -33.3130 -33.3130 -33.3130 -14.7635 -14.7635 -14.7618 -14.7618 -14.4473 -14.4473 -14.4427 -14.4427 -14.3896 -14.3896 -14.3831 -14.3831 -13.4280 -13.4280 -13.3686 -13.3686 -13.3548 -13.3548 -13.2966 -13.2966 -12.3322 -12.3322 -12.2264 -12.2264 -12.1193 -12.1193 -12.0834 -12.0834 -12.0587 -12.0587 -11.9717 -11.9717 -11.7740 -11.7740 -11.7718 -11.7718 -11.6487 -11.6487 -11.6306 -11.6306 -1.2659 -1.2659 -0.9858 -0.9858 -0.7636 -0.7636 -0.3761 -0.3761 -0.3120 -0.3120 -0.1604 -0.1604 0.0508 0.0508 0.0912 0.0912 0.1868 0.1868 0.2634 0.2634 0.5693 0.5693 0.8982 0.8982 1.0578 1.0578 1.1349 1.1349 1.3833 1.3833 1.4633 1.4633 1.4878 1.4878 1.6186 1.6186 1.6758 1.6758 1.6929 1.6929 2.1261 2.1261 2.2558 2.2558 2.3190 2.3190 2.3865 2.3865 2.6421 2.6421 2.6471 2.6471 2.7084 2.7084 2.7603 2.7603 2.9382 2.9382 3.0194 3.0194 3.0328 3.0328 3.2790 3.2790 3.3224 3.3224 3.3479 3.3479 3.4837 3.4837 3.5876 3.5876 3.6294 3.6294 3.6351 3.6351 3.7418 3.7418 3.7603 3.7603 3.8237 3.8237 3.8252 3.8252 10.8325 10.8325 11.1282 11.1282 11.4017 11.4017 11.4091 11.4091 11.5481 11.5481 11.6603 11.6603 11.6653 11.6653 11.8967 11.8967 11.9758 11.9758 12.0588 12.0588 12.3146 12.3146 12.3319 12.3319 12.5154 12.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298-0.4988 ( 10952 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7745 -14.7745 -14.7574 -14.7574 -14.4719 -14.4719 -14.4274 -14.4274 -14.4044 -14.4044 -14.3552 -14.3552 -13.5957 -13.5957 -13.5416 -13.5416 -13.1488 -13.1488 -13.0704 -13.0704 -12.6348 -12.6348 -12.1578 -12.1578 -12.1121 -12.1121 -12.0528 -12.0528 -11.9751 -11.9751 -11.8774 -11.8774 -11.8682 -11.8682 -11.7113 -11.7113 -11.6469 -11.6469 -11.6101 -11.6101 -1.4297 -1.4297 -1.1546 -1.1546 -0.9773 -0.9773 -0.7656 -0.7656 -0.4859 -0.4859 -0.2888 -0.2888 0.3590 0.3590 0.4047 0.4047 0.4761 0.4761 0.5198 0.5198 0.6393 0.6393 0.8943 0.8943 0.9402 0.9402 1.0564 1.0564 1.0914 1.0914 1.3713 1.3713 1.5421 1.5421 1.6144 1.6144 1.8804 1.8804 2.0198 2.0198 2.0841 2.0841 2.2450 2.2450 2.3670 2.3670 2.4054 2.4054 2.4313 2.4313 2.6149 2.6149 2.7828 2.7828 2.8548 2.8548 2.9553 2.9553 2.9993 2.9993 3.1251 3.1251 3.1461 3.1461 3.2048 3.2048 3.3462 3.3462 3.4145 3.4145 3.5289 3.5289 3.6057 3.6057 3.7059 3.7059 3.8301 3.8301 3.8388 3.8388 3.8504 3.8504 4.1672 4.1672 10.3083 10.3083 11.1461 11.1461 11.2360 11.2360 11.4387 11.4387 11.5791 11.5791 11.6057 11.6057 11.7064 11.7064 11.9343 11.9343 12.0374 12.0374 12.0888 12.0888 12.3275 12.3275 12.3356 12.3356 12.5447 12.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4835 0.0000 ( 10940 PWs) bands (ev): -33.3140 -33.3140 -33.3120 -33.3120 -14.7720 -14.7720 -14.7608 -14.7608 -14.4609 -14.4609 -14.4426 -14.4426 -14.3970 -14.3970 -14.3551 -14.3551 -13.6985 -13.6985 -13.6127 -13.6127 -13.0101 -13.0101 -12.9847 -12.9847 -12.7018 -12.7018 -12.2463 -12.2463 -12.1939 -12.1939 -11.9801 -11.9801 -11.8987 -11.8987 -11.8329 -11.8329 -11.7929 -11.7929 -11.7052 -11.7052 -11.6843 -11.6843 -11.6063 -11.6063 -1.4751 -1.4751 -1.1913 -1.1913 -1.0361 -1.0361 -0.9367 -0.9367 -0.8512 -0.8512 -0.3800 -0.3800 0.1764 0.1764 0.3438 0.3438 0.5300 0.5300 0.6479 0.6479 0.8969 0.8969 0.9316 0.9316 0.9779 0.9779 1.1100 1.1100 1.1578 1.1578 1.4690 1.4690 1.5170 1.5170 1.7897 1.7897 1.8965 1.8965 1.9173 1.9173 2.1965 2.1965 2.2432 2.2432 2.3222 2.3222 2.3692 2.3692 2.5749 2.5749 2.6093 2.6093 2.8349 2.8349 2.9116 2.9116 2.9142 2.9142 2.9492 2.9492 2.9846 2.9846 3.0517 3.0517 3.2355 3.2355 3.3941 3.3941 3.4577 3.4577 3.5411 3.5411 3.5673 3.5673 3.7550 3.7550 3.7630 3.7630 3.8539 3.8539 3.9392 3.9392 4.5488 4.5488 10.2064 10.2064 10.5126 10.5126 10.8844 10.8844 11.5011 11.5011 11.6116 11.6116 11.7007 11.7007 11.7401 11.7401 11.8226 11.8226 11.8754 11.8754 11.9466 11.9466 12.1872 12.1872 12.5271 12.5271 12.6860 12.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4835 0.3757 ( 10949 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7711 -14.7711 -14.7585 -14.7585 -14.4693 -14.4693 -14.4273 -14.4273 -14.4001 -14.4001 -14.3606 -14.3606 -13.6140 -13.6140 -13.5471 -13.5471 -13.1298 -13.1298 -13.0876 -13.0876 -12.5538 -12.5538 -12.2553 -12.2553 -12.1257 -12.1257 -12.0460 -12.0460 -11.9501 -11.9501 -11.8748 -11.8748 -11.8350 -11.8350 -11.7348 -11.7348 -11.6474 -11.6474 -11.6063 -11.6063 -1.3727 -1.3727 -1.1131 -1.1131 -0.8999 -0.8999 -0.7826 -0.7826 -0.5250 -0.5250 -0.3757 -0.3757 0.1380 0.1380 0.3112 0.3112 0.4212 0.4212 0.5660 0.5660 0.6595 0.6595 0.7137 0.7137 1.0495 1.0495 1.1963 1.1963 1.3428 1.3428 1.4584 1.4584 1.5334 1.5334 1.6457 1.6457 1.8143 1.8143 2.0347 2.0347 2.1652 2.1652 2.2093 2.2093 2.3329 2.3329 2.3625 2.3625 2.5261 2.5261 2.6151 2.6151 2.6821 2.6821 2.7493 2.7493 2.8874 2.8874 3.0007 3.0007 3.0496 3.0496 3.1704 3.1704 3.1959 3.1959 3.3863 3.3863 3.4951 3.4951 3.5303 3.5303 3.6660 3.6660 3.7321 3.7321 3.7908 3.7908 3.8022 3.8022 3.8883 3.8883 4.1741 4.1741 10.5707 10.5707 10.6994 10.6994 11.2828 11.2828 11.4781 11.4781 11.5723 11.5723 11.6287 11.6287 11.7035 11.7035 11.8342 11.8342 11.9371 11.9371 12.0749 12.0749 12.0881 12.0881 12.5361 12.5361 12.6376 12.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4835-0.7514 ( 10964 PWs) bands (ev): -33.3130 -33.3130 -33.3130 -33.3130 -14.7645 -14.7645 -14.7644 -14.7644 -14.4519 -14.4519 -14.4498 -14.4498 -14.3787 -14.3787 -14.3764 -14.3764 -13.4013 -13.4013 -13.3997 -13.3997 -13.3251 -13.3251 -13.3240 -13.3240 -12.2654 -12.2654 -12.2634 -12.2634 -12.1383 -12.1383 -12.1323 -12.1323 -12.0175 -12.0175 -12.0149 -12.0149 -11.7582 -11.7582 -11.7554 -11.7554 -11.6362 -11.6362 -11.6345 -11.6345 -1.1436 -1.1436 -1.1426 -1.1426 -0.6565 -0.6565 -0.6557 -0.6557 -0.1680 -0.1680 -0.1668 -0.1668 0.0095 0.0095 0.0118 0.0118 0.3380 0.3380 0.3398 0.3398 0.6472 0.6472 0.6500 0.6500 1.1540 1.1540 1.1551 1.1551 1.4920 1.4920 1.4948 1.4948 1.5359 1.5359 1.5376 1.5376 1.7432 1.7432 1.7441 1.7441 2.1911 2.1911 2.1939 2.1939 2.4331 2.4331 2.4350 2.4350 2.5227 2.5227 2.5245 2.5245 2.7539 2.7539 2.7548 2.7548 2.8037 2.8037 2.8039 2.8039 3.1771 3.1771 3.1803 3.1803 3.3162 3.3162 3.3232 3.3232 3.4855 3.4855 3.4858 3.4858 3.7092 3.7092 3.7122 3.7122 3.7470 3.7470 3.7494 3.7494 3.8678 3.8678 3.8706 3.8706 11.1232 11.1232 11.1234 11.1234 11.4203 11.4203 11.4224 11.4224 11.5771 11.5771 11.5787 11.5787 11.8180 11.8180 11.8184 11.8184 12.0588 12.0588 12.0596 12.0596 12.2250 12.2250 12.2260 12.2260 12.3412 12.3413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4835-0.3757 ( 10949 PWs) bands (ev): -33.3137 -33.3137 -33.3123 -33.3123 -14.7711 -14.7711 -14.7585 -14.7585 -14.4693 -14.4693 -14.4273 -14.4273 -14.4001 -14.4001 -14.3606 -14.3606 -13.6140 -13.6140 -13.5471 -13.5471 -13.1298 -13.1298 -13.0876 -13.0876 -12.5538 -12.5538 -12.2553 -12.2553 -12.1257 -12.1257 -12.0460 -12.0460 -11.9501 -11.9501 -11.8748 -11.8748 -11.8350 -11.8350 -11.7348 -11.7348 -11.6474 -11.6474 -11.6063 -11.6063 -1.3727 -1.3727 -1.1131 -1.1131 -0.8999 -0.8999 -0.7826 -0.7826 -0.5250 -0.5250 -0.3757 -0.3757 0.1380 0.1380 0.3112 0.3112 0.4212 0.4212 0.5660 0.5660 0.6595 0.6595 0.7137 0.7137 1.0495 1.0495 1.1963 1.1963 1.3428 1.3428 1.4584 1.4584 1.5334 1.5334 1.6457 1.6457 1.8143 1.8143 2.0347 2.0347 2.1652 2.1652 2.2093 2.2093 2.3329 2.3329 2.3625 2.3625 2.5261 2.5261 2.6151 2.6151 2.6821 2.6821 2.7493 2.7493 2.8874 2.8874 3.0007 3.0007 3.0496 3.0496 3.1704 3.1704 3.1959 3.1959 3.3863 3.3863 3.4951 3.4951 3.5303 3.5303 3.6660 3.6660 3.7321 3.7321 3.7908 3.7908 3.8022 3.8022 3.8883 3.8883 4.1741 4.1741 10.5707 10.5707 10.6994 10.6994 11.2828 11.2828 11.4781 11.4781 11.5723 11.5723 11.6287 11.6287 11.7035 11.7035 11.8342 11.8342 11.9371 11.9371 12.0749 12.0749 12.0881 12.0881 12.5361 12.5361 12.6376 12.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1658 ev ! total energy = -647.50412083 Ry Harris-Foulkes estimate = -647.50412083 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.17329520 Ry hartree contribution = 198.48511242 Ry xc contribution = -152.46127788 Ry ewald contribution = -438.35466017 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 34 iterations Writing output data file CaAl4O7.save init_run : 15.24s CPU 9.18s WALL ( 1 calls) electrons : 965.89s CPU 642.91s WALL ( 1 calls) Called by init_run: wfcinit : 12.62s CPU 7.51s WALL ( 1 calls) potinit : 0.33s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 743.42s CPU 524.59s WALL ( 34 calls) sum_band : 192.08s CPU 100.66s WALL ( 34 calls) v_of_rho : 1.09s CPU 0.56s WALL ( 35 calls) v_h : 0.06s CPU 0.03s WALL ( 35 calls) v_xc : 1.03s CPU 0.53s WALL ( 35 calls) newd : 27.53s CPU 16.09s WALL ( 35 calls) mix_rho : 1.55s CPU 0.79s WALL ( 34 calls) Called by c_bands: init_us_2 : 3.80s CPU 2.00s WALL ( 1311 calls) cegterg : 692.68s CPU 498.29s WALL ( 646 calls) Called by sum_band: sum_band:bec : 29.82s CPU 15.14s WALL ( 646 calls) addusdens : 11.98s CPU 7.67s WALL ( 34 calls) Called by *egterg: h_psi : 487.52s CPU 305.22s WALL ( 2169 calls) s_psi : 56.75s CPU 48.80s WALL ( 2169 calls) g_psi : 0.61s CPU 0.55s WALL ( 1504 calls) cdiaghg : 85.53s CPU 85.43s WALL ( 2150 calls) cegterg:over : 21.07s CPU 21.18s WALL ( 1504 calls) cegterg:upda : 17.72s CPU 16.46s WALL ( 1504 calls) cegterg:last : 8.19s CPU 8.21s WALL ( 665 calls) cdiaghg:chol : 5.44s CPU 5.56s WALL ( 2150 calls) cdiaghg:inve : 4.09s CPU 4.11s WALL ( 2150 calls) cdiaghg:para : 7.48s CPU 7.80s WALL ( 4300 calls) Called by h_psi: h_psi:vloc : 353.24s CPU 211.27s WALL ( 2169 calls) h_psi:vnl : 132.30s CPU 92.57s WALL ( 2169 calls) add_vuspsi : 67.95s CPU 48.29s WALL ( 2169 calls) General routines calbec : 105.87s CPU 65.39s WALL ( 2815 calls) fft : 3.98s CPU 2.03s WALL ( 1069 calls) ffts : 0.41s CPU 0.21s WALL ( 276 calls) fftw : 417.48s CPU 240.52s WALL ( 1174020 calls) interpolate : 0.89s CPU 0.46s WALL ( 276 calls) Parallel routines fft_scatter : 152.37s CPU 98.24s WALL ( 1175365 calls) PWSCF : 16m28.49s CPU 11m 2.32s WALL This run was terminated on: 20:28:25 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=