Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:50:24 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 334 99 27 16832 2719 397 Max 335 100 29 16836 2738 398 Sum 12025 3571 1003 606027 98195 14319 bravais-lattice index = 14 lattice parameter (alat) = 16.4349 a.u. unit-cell volume = 2185.2032 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 16.434947 celldm(2)= 1.000000 celldm(3)= 0.568403 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 0.568403 ) 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 1.759315 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) K 9.00 39.09830 K( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 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 C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v 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 3s_v -3s_v 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3518631), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7037262), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3518631), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7037262), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3518631), wk = 0.0444444 k( 9) = ( 0.3333333 0.5773503 0.7037262), wk = 0.0444444 k( 10) = ( -0.3333333 -0.5773503 0.3518631), wk = 0.0444444 k( 11) = ( -0.3333333 -0.5773503 0.7037262), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0444444 k( 11) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0444444 Dense grid: 606027 G-vectors FFT dimensions: ( 135, 135, 75) Smooth grid: 98195 G-vectors FFT dimensions: ( 75, 75, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.24 Mb ( 692, 212) NL pseudopotentials 2.47 Mb ( 346, 468) Each V/rho on FFT grid 0.83 Mb ( 54675) Each G-vector array 0.13 Mb ( 16836) G-vector shells 0.05 Mb ( 7043) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.95 Mb ( 692, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.03 Mb ( 468, 2, 212) Arrays for rho mixing 6.67 Mb ( 54675, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 175.93894, renormalised to 176.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 31.2 secs total energy = -1351.94612836 Ry Harris-Foulkes estimate = -1361.34616259 Ry estimated scf accuracy < 11.68532289 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-03, avg # of iterations = 4.0 total cpu time spent up to now is 63.5 secs total energy = -1338.32193037 Ry Harris-Foulkes estimate = -1384.58457263 Ry estimated scf accuracy < 206.58360344 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-03, avg # of iterations = 4.5 total cpu time spent up to now is 96.0 secs total energy = -1359.24546305 Ry Harris-Foulkes estimate = -1360.30363652 Ry estimated scf accuracy < 3.29007131 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 1.9 total cpu time spent up to now is 114.3 secs total energy = -1359.35451919 Ry Harris-Foulkes estimate = -1359.51007253 Ry estimated scf accuracy < 0.80805620 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 4.8 total cpu time spent up to now is 141.6 secs total energy = -1359.50179545 Ry Harris-Foulkes estimate = -1359.56776758 Ry estimated scf accuracy < 0.42119055 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.2 negative rho (up, down): 6.491E-05 0.000E+00 total cpu time spent up to now is 158.6 secs total energy = -1359.47144340 Ry Harris-Foulkes estimate = -1359.52514031 Ry estimated scf accuracy < 0.22424922 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 5.5 negative rho (up, down): 1.183E-04 0.000E+00 total cpu time spent up to now is 183.4 secs total energy = -1359.49746678 Ry Harris-Foulkes estimate = -1359.51911352 Ry estimated scf accuracy < 0.08465307 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 1.6 negative rho (up, down): 2.038E-04 0.000E+00 total cpu time spent up to now is 200.4 secs total energy = -1359.49200739 Ry Harris-Foulkes estimate = -1359.50540913 Ry estimated scf accuracy < 0.03486928 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 5.5 negative rho (up, down): 2.708E-04 0.000E+00 total cpu time spent up to now is 229.7 secs total energy = -1359.50307698 Ry Harris-Foulkes estimate = -1359.50659703 Ry estimated scf accuracy < 0.01277198 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-06, avg # of iterations = 1.9 negative rho (up, down): 2.857E-04 0.000E+00 total cpu time spent up to now is 247.3 secs total energy = -1359.50371906 Ry Harris-Foulkes estimate = -1359.50415775 Ry estimated scf accuracy < 0.00170713 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 4.7 negative rho (up, down): 2.687E-04 0.000E+00 total cpu time spent up to now is 275.3 secs total energy = -1359.50458045 Ry Harris-Foulkes estimate = -1359.50464872 Ry estimated scf accuracy < 0.00028258 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 2.5 negative rho (up, down): 2.617E-04 0.000E+00 total cpu time spent up to now is 293.6 secs total energy = -1359.50461566 Ry Harris-Foulkes estimate = -1359.50461586 Ry estimated scf accuracy < 0.00002668 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 5.0 negative rho (up, down): 2.649E-04 0.000E+00 total cpu time spent up to now is 324.9 secs total energy = -1359.50464036 Ry Harris-Foulkes estimate = -1359.50465104 Ry estimated scf accuracy < 0.00004840 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 negative rho (up, down): 2.654E-04 0.000E+00 total cpu time spent up to now is 341.8 secs total energy = -1359.50463953 Ry Harris-Foulkes estimate = -1359.50464268 Ry estimated scf accuracy < 0.00001299 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 4.0 negative rho (up, down): 2.653E-04 0.000E+00 total cpu time spent up to now is 365.9 secs total energy = -1359.50464412 Ry Harris-Foulkes estimate = -1359.50464426 Ry estimated scf accuracy < 0.00000123 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 1.2 negative rho (up, down): 2.653E-04 0.000E+00 total cpu time spent up to now is 383.0 secs total energy = -1359.50464411 Ry Harris-Foulkes estimate = -1359.50464418 Ry estimated scf accuracy < 0.00000043 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 4.1 negative rho (up, down): 2.654E-04 0.000E+00 total cpu time spent up to now is 406.5 secs total energy = -1359.50464417 Ry Harris-Foulkes estimate = -1359.50464418 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 5.1 negative rho (up, down): 2.653E-04 0.000E+00 total cpu time spent up to now is 430.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12237 PWs) bands (ev): -59.9408 -59.9408 -59.9383 -59.9383 -59.9383 -59.9383 -59.4128 -59.4128 -59.4128 -59.4128 -34.3990 -34.3990 -34.3953 -34.3953 -34.3834 -34.3834 -33.9431 -33.9431 -33.9423 -33.9423 -33.6234 -33.6234 -33.6189 -33.6189 -33.6084 -33.6084 -33.4958 -33.4958 -33.4910 -33.4910 -33.4634 -33.4634 -33.1678 -33.1678 -33.1670 -33.1670 -33.0620 -33.0620 -33.0609 -33.0609 -23.1159 -23.1159 -23.1110 -23.1110 -23.1110 -23.1110 -12.9625 -12.9625 -12.4465 -12.4465 -12.4342 -12.4342 -12.3686 -12.3686 -12.1515 -12.1515 -11.9557 -11.9557 -11.9395 -11.9395 -11.8696 -11.8696 -11.8616 -11.8616 -11.8557 -11.8557 -11.8200 -11.8200 -11.8175 -11.8175 -11.5824 -11.5824 -11.5777 -11.5777 -6.8018 -6.8018 -6.7947 -6.7947 -6.7848 -6.7848 -6.5557 -6.5557 -6.5437 -6.5437 -6.5376 -6.5376 -6.5029 -6.5029 -6.5010 -6.5010 -6.4714 -6.4714 -0.1339 -0.1339 -0.1293 -0.1293 0.1047 0.1047 0.1397 0.1397 0.1425 0.1425 0.3471 0.3471 0.4465 0.4465 0.6331 0.6331 0.6441 0.6441 0.8591 0.8591 1.0516 1.0516 1.0556 1.0556 1.0774 1.0774 1.0846 1.0846 1.2603 1.2603 1.3987 1.3987 1.4048 1.4048 1.4082 1.4082 1.7539 1.7539 1.7547 1.7547 1.7918 1.7918 1.8013 1.8013 2.0641 2.0641 2.1146 2.1146 2.2958 2.2958 2.3051 2.3051 2.5919 2.5919 2.5956 2.5956 2.6146 2.6146 2.6199 2.6199 2.6231 2.6231 2.8431 2.8431 2.8533 2.8533 2.9587 2.9587 3.1860 3.1860 3.1918 3.1918 3.2625 3.2625 3.5681 3.5681 3.5707 3.5707 3.8458 3.8458 3.8526 3.8526 4.0344 4.0344 6.2786 6.2786 6.3010 6.3010 7.1490 7.1490 7.4655 7.4655 7.4655 7.4655 7.6111 7.6111 7.6222 7.6222 7.7738 7.7738 7.9608 7.9608 8.1090 8.1090 8.1095 8.1095 8.1700 8.1700 8.1761 8.1761 8.8653 8.8653 8.8799 8.8799 9.0689 9.0689 9.2672 9.2672 9.2741 9.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3519 ( 12225 PWs) bands (ev): -59.9408 -59.9408 -59.9383 -59.9383 -59.9383 -59.9383 -59.4128 -59.4128 -59.4128 -59.4128 -34.3991 -34.3991 -34.3954 -34.3954 -34.3834 -34.3834 -33.9432 -33.9432 -33.9424 -33.9424 -33.6235 -33.6235 -33.6190 -33.6190 -33.6085 -33.6085 -33.4958 -33.4958 -33.4910 -33.4910 -33.4634 -33.4633 -33.1679 -33.1679 -33.1671 -33.1671 -33.0620 -33.0620 -33.0609 -33.0609 -23.1154 -23.1154 -23.1107 -23.1107 -23.1107 -23.1107 -12.9493 -12.9493 -12.4279 -12.4279 -12.4154 -12.4151 -12.3395 -12.3395 -12.1387 -12.1387 -11.9556 -11.9556 -11.9395 -11.9393 -11.8843 -11.8753 -11.8739 -11.8739 -11.8582 -11.8582 -11.8234 -11.8150 -11.8144 -11.8144 -11.5963 -11.5963 -11.5877 -11.5877 -6.8083 -6.8042 -6.7982 -6.7982 -6.7856 -6.7856 -6.5625 -6.5587 -6.5479 -6.5479 -6.5370 -6.5370 -6.5053 -6.5053 -6.5038 -6.5034 -6.4767 -6.4767 -0.1376 -0.1376 -0.1331 -0.1331 0.0901 0.0901 0.1367 0.1367 0.1394 0.1396 0.3246 0.3246 0.4504 0.4504 0.6098 0.6098 0.6208 0.6210 0.8289 0.8289 0.8299 0.8299 0.9121 0.9140 0.9140 0.9151 1.0260 1.0293 1.0293 1.0297 1.2492 1.2492 1.3509 1.3516 1.3523 1.3523 1.4408 1.4408 1.6592 1.6592 1.6623 1.6632 1.7972 1.7972 2.2078 2.2078 2.3096 2.3096 2.3198 2.3211 2.3341 2.3341 2.5947 2.5947 2.6120 2.6149 2.6782 2.6782 2.6846 2.6858 2.8742 2.8742 2.9387 2.9387 2.9468 2.9498 3.0782 3.0782 3.3152 3.3152 3.3213 3.3231 3.3591 3.3591 3.6423 3.6436 3.6460 3.6460 3.8604 3.8604 3.8675 3.8685 4.0350 4.0350 6.2911 6.2911 6.3131 6.3136 7.1628 7.1628 7.4983 7.5046 7.5046 7.5062 7.6153 7.6228 7.6265 7.6265 7.7743 7.7743 7.9714 7.9714 8.0611 8.0641 8.0641 8.0704 8.1840 8.1914 8.1946 8.1946 8.8556 8.8594 8.8717 8.8717 9.3307 9.3307 9.4440 9.4440 9.4499 9.4508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7037 ( 12296 PWs) bands (ev): -59.9409 -59.9409 -59.9383 -59.9383 -59.9383 -59.9383 -59.4128 -59.4128 -59.4128 -59.4128 -34.3992 -34.3992 -34.3955 -34.3955 -34.3836 -34.3836 -33.9433 -33.9433 -33.9425 -33.9425 -33.6237 -33.6237 -33.6192 -33.6192 -33.6087 -33.6087 -33.4958 -33.4958 -33.4910 -33.4910 -33.4633 -33.4633 -33.1681 -33.1681 -33.1674 -33.1674 -33.0620 -33.0620 -33.0609 -33.0609 -23.1146 -23.1146 -23.1103 -23.1103 -23.1103 -23.1103 -12.9277 -12.9277 -12.3961 -12.3961 -12.3829 -12.3827 -12.2885 -12.2885 -12.1183 -12.1183 -11.9555 -11.9555 -11.9394 -11.9392 -11.9003 -11.8957 -11.8931 -11.8931 -11.8616 -11.8616 -11.8202 -11.8160 -11.8114 -11.8114 -11.6300 -11.6300 -11.5971 -11.5971 -6.8148 -6.8122 -6.8042 -6.8042 -6.7865 -6.7865 -6.5696 -6.5670 -6.5548 -6.5548 -6.5362 -6.5362 -6.5126 -6.5125 -6.5050 -6.5050 -6.4852 -6.4852 -0.1417 -0.1417 -0.1374 -0.1373 0.0614 0.0614 0.1326 0.1326 0.1353 0.1356 0.2974 0.2974 0.4201 0.4201 0.4633 0.4633 0.5515 0.5515 0.5613 0.5614 0.7555 0.7564 0.7564 0.7568 0.7915 0.7915 0.9110 0.9124 0.9124 0.9129 0.9847 0.9847 1.0965 1.0965 1.2687 1.2687 1.2712 1.2712 1.5660 1.5660 1.5712 1.5713 1.7244 1.7244 2.2719 2.2719 2.3132 2.3132 2.3234 2.3240 2.6245 2.6245 2.6381 2.6381 2.6418 2.6427 2.7408 2.7408 2.7473 2.7476 3.0587 3.0587 3.0671 3.0685 3.1388 3.1388 3.1656 3.1656 3.4974 3.4974 3.5034 3.5042 3.5749 3.5749 3.7878 3.7899 3.7919 3.7919 3.8877 3.8877 3.8958 3.8976 4.0352 4.0352 6.3118 6.3118 6.3335 6.3338 7.1794 7.1794 7.5359 7.5396 7.5447 7.5447 7.6296 7.6315 7.6315 7.6330 7.7871 7.7871 7.9569 7.9569 8.0004 8.0018 8.0018 8.0037 8.1974 8.1998 8.2053 8.2053 8.8590 8.8602 8.8729 8.8729 9.6423 9.6423 9.6491 9.6506 9.8181 9.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 12288 PWs) bands (ev): -59.9409 -59.9409 -59.9383 -59.9383 -59.9383 -59.9383 -59.4128 -59.4128 -59.4128 -59.4128 -34.3990 -34.3990 -34.3955 -34.3954 -34.3833 -34.3831 -33.9430 -33.9428 -33.9425 -33.9423 -33.6228 -33.6228 -33.6190 -33.6188 -33.6091 -33.6089 -33.4967 -33.4962 -33.4917 -33.4915 -33.4622 -33.4622 -33.1676 -33.1676 -33.1671 -33.1671 -33.0618 -33.0618 -33.0613 -33.0612 -23.1148 -23.1148 -23.1120 -23.1120 -23.1110 -23.1110 -12.8863 -12.8852 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6.9688 6.9748 7.4006 7.4064 7.5443 7.5637 7.5916 7.6136 7.7061 7.7234 7.7620 7.7735 7.8211 7.8321 8.0524 8.0633 8.0829 8.0917 8.1650 8.1752 8.1982 8.2046 8.6823 8.6942 9.0002 9.0031 9.0035 9.0184 9.2560 9.2598 9.4884 9.4934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3519 ( 12271 PWs) bands (ev): -59.9408 -59.9408 -59.9383 -59.9383 -59.9383 -59.9383 -59.4128 -59.4128 -59.4128 -59.4128 -34.3990 -34.3990 -34.3956 -34.3955 -34.3834 -34.3832 -33.9431 -33.9429 -33.9426 -33.9424 -33.6229 -33.6229 -33.6191 -33.6189 -33.6092 -33.6090 -33.4967 -33.4962 -33.4916 -33.4914 -33.4622 -33.4622 -33.1678 -33.1677 -33.1673 -33.1672 -33.0618 -33.0618 -33.0613 -33.0612 -23.1144 -23.1144 -23.1117 -23.1117 -23.1108 -23.1108 -12.8719 -12.8704 -12.5804 -12.5769 -12.5117 -12.5081 -12.2181 -12.2172 -12.0814 -12.0783 -11.9523 -11.9509 -11.9372 -11.9352 -11.8933 -11.8873 -11.8791 -11.8761 -11.8508 -11.8476 -11.8281 -11.8212 -11.8185 -11.8163 -11.5973 -11.5953 -11.5943 -11.5934 -6.8076 -6.8045 -6.7978 -6.7936 -6.7894 -6.7867 -6.5613 -6.5584 -6.5518 -6.5446 -6.5411 -6.5386 -6.5059 -6.5040 -6.4996 -6.4969 -6.4827 -6.4807 -0.1364 -0.1350 -0.0607 -0.0582 0.0350 0.0356 0.1295 0.1313 0.2236 0.2248 0.2945 0.2967 0.3051 0.3082 0.5194 0.5222 0.5987 0.6001 0.6673 0.6687 0.9036 0.9065 0.9699 0.9742 0.9873 0.9888 1.0729 1.0741 1.1383 1.1391 1.2239 1.2256 1.4286 1.4301 1.4704 1.4724 1.5715 1.5743 1.6804 1.6819 1.7291 1.7317 1.8339 1.8406 1.9867 1.9941 2.0679 2.0704 2.2221 2.2308 2.3845 2.3877 2.4506 2.4540 2.6358 2.6377 2.6888 2.6946 2.7624 2.7659 2.8469 2.8515 2.9555 2.9600 3.0173 3.0208 3.1464 3.1500 3.2350 3.2376 3.2946 3.3022 3.4267 3.4317 3.5424 3.5455 3.6343 3.6376 3.7848 3.7886 3.8495 3.8540 4.0761 4.0800 6.4561 6.4625 6.5095 6.5158 6.9758 6.9815 7.4123 7.4174 7.5621 7.5787 7.6201 7.6385 7.7291 7.7478 7.7579 7.7657 7.8292 7.8387 8.0535 8.0577 8.0756 8.0779 8.1576 8.1671 8.1816 8.1886 8.8289 8.8347 9.1092 9.1179 9.1426 9.1463 9.3520 9.3575 9.4820 9.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7037 ( 12260 PWs) bands (ev): 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0.8912 0.8950 0.9234 0.9246 1.0226 1.0243 1.2775 1.2797 1.3156 1.3189 1.4111 1.4150 1.5129 1.5152 1.6651 1.6709 1.8501 1.8575 1.9914 1.9997 2.0773 2.0801 2.2914 2.3040 2.4671 2.4728 2.5102 2.5126 2.7884 2.7931 2.8795 2.8836 2.9067 2.9103 2.9639 2.9673 3.0586 3.0610 3.1925 3.1971 3.3085 3.3112 3.3682 3.3721 3.4286 3.4363 3.6149 3.6205 3.6817 3.6867 3.7869 3.7905 3.8256 3.8310 3.8971 3.8987 4.0925 4.0961 6.4679 6.4748 6.5171 6.5241 6.9863 6.9915 7.4309 7.4348 7.5821 7.6001 7.6353 7.6547 7.7150 7.7298 7.7652 7.7727 7.8334 7.8426 8.0361 8.0383 8.0664 8.0705 8.1343 8.1438 8.1563 8.1633 8.9064 8.9098 9.1659 9.1743 9.4491 9.4519 9.5447 9.5467 9.6273 9.6296 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 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0.0000 k =-0.3333-0.5774 0.7037 ( 12279 PWs) bands (ev): -59.9408 -59.9408 -59.9384 -59.9384 -59.9383 -59.9383 -59.4128 -59.4128 -59.4128 -59.4128 -34.3992 -34.3990 -34.3957 -34.3957 -34.3834 -34.3834 -33.9431 -33.9429 -33.9429 -33.9426 -33.6228 -33.6226 -33.6193 -33.6193 -33.6096 -33.6096 -33.4968 -33.4968 -33.4918 -33.4918 -33.4620 -33.4613 -33.1678 -33.1677 -33.1677 -33.1676 -33.0615 -33.0615 -33.0615 -33.0615 -23.1124 -23.1124 -23.1124 -23.1124 -23.1104 -23.1104 -12.7778 -12.7778 -12.5746 -12.5736 -12.5736 -12.5724 -12.0966 -12.0962 -12.0876 -12.0876 -11.9548 -11.9548 -11.9398 -11.9398 -11.9088 -11.9072 -11.8971 -11.8971 -11.8388 -11.8388 -11.8250 -11.8228 -11.8152 -11.8152 -11.6161 -11.6146 -11.6146 -11.6138 -6.8139 -6.8139 -6.7980 -6.7980 -6.7935 -6.7899 -6.5679 -6.5679 -6.5502 -6.5502 -6.5489 -6.5414 -6.5081 -6.5081 -6.5031 -6.4997 -6.4914 -6.4914 -0.0806 -0.0792 -0.0776 -0.0776 -0.0096 -0.0096 0.0688 0.0688 0.2061 0.2061 0.3398 0.3419 0.3434 0.3434 0.3799 0.3826 0.3826 0.3844 0.5643 0.5643 0.6994 0.6994 0.7668 0.7703 0.7703 0.7706 0.8515 0.8515 1.0326 1.0340 1.0357 1.0357 1.3740 1.3750 1.3761 1.3761 1.3909 1.3909 1.6115 1.6115 1.6141 1.6146 1.8744 1.8744 2.0628 2.0673 2.0751 2.0751 2.1613 2.1613 2.4843 2.4843 2.4909 2.4916 2.5070 2.5070 2.9784 2.9794 2.9794 2.9846 2.9935 2.9935 3.0985 3.0985 3.2629 3.2629 3.2641 3.2657 3.3579 3.3632 3.3662 3.3662 3.6551 3.6551 3.6616 3.6616 3.7214 3.7306 3.7306 3.7314 4.0642 4.0650 4.0650 4.0673 6.6001 6.6001 6.6203 6.6215 6.8382 6.8382 7.3771 7.3771 7.6570 7.6573 7.6573 7.6629 7.6800 7.6800 7.7749 7.7871 7.7871 7.7924 8.0636 8.0636 8.0664 8.0733 8.1346 8.1346 8.1688 8.1688 9.0321 9.0432 9.0432 9.0496 9.3728 9.3728 9.5643 9.5643 9.6674 9.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4820 ev ! total energy = -1359.50464418 Ry Harris-Foulkes estimate = -1359.50464418 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -841.81385549 Ry hartree contribution = 485.07399248 Ry xc contribution = -239.18779133 Ry ewald contribution = -763.57698983 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file K3V5O14.save init_run : 14.03s CPU 9.27s WALL ( 1 calls) electrons : 600.53s CPU 418.70s WALL ( 1 calls) Called by init_run: wfcinit : 9.76s CPU 6.24s WALL ( 1 calls) potinit : 0.50s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 398.52s CPU 307.15s WALL ( 18 calls) sum_band : 173.74s CPU 93.14s WALL ( 18 calls) v_of_rho : 1.87s CPU 1.02s WALL ( 19 calls) v_h : 0.14s CPU 0.07s WALL ( 19 calls) v_xc : 1.72s CPU 0.95s WALL ( 19 calls) newd : 25.60s CPU 16.90s WALL ( 19 calls) mix_rho : 0.99s CPU 0.53s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.33s CPU 0.73s WALL ( 407 calls) cegterg : 383.08s CPU 299.03s WALL ( 198 calls) Called by sum_band: sum_band:bec : 8.26s CPU 4.18s WALL ( 198 calls) addusdens : 21.40s CPU 14.58s WALL ( 18 calls) Called by *egterg: h_psi : 254.60s CPU 169.10s WALL ( 886 calls) s_psi : 18.70s CPU 18.59s WALL ( 886 calls) g_psi : 0.30s CPU 0.31s WALL ( 677 calls) cdiaghg : 76.42s CPU 77.59s WALL ( 875 calls) cegterg:over : 13.71s CPU 13.72s WALL ( 677 calls) cegterg:upda : 11.24s CPU 11.24s WALL ( 677 calls) cegterg:last : 4.70s CPU 4.69s WALL ( 198 calls) cdiaghg:chol : 5.14s CPU 5.22s WALL ( 875 calls) cdiaghg:inve : 3.80s CPU 3.96s WALL ( 875 calls) cdiaghg:para : 7.37s CPU 7.48s WALL ( 1750 calls) Called by h_psi: h_psi:vloc : 216.20s CPU 133.29s WALL ( 886 calls) h_psi:vnl : 36.95s CPU 34.79s WALL ( 886 calls) add_vuspsi : 17.19s CPU 16.88s WALL ( 886 calls) General routines calbec : 37.07s CPU 26.71s WALL ( 1084 calls) fft : 4.42s CPU 2.36s WALL ( 573 calls) ffts : 0.36s CPU 0.19s WALL ( 148 calls) fftw : 245.18s CPU 141.59s WALL ( 520788 calls) interpolate : 1.28s CPU 0.66s WALL ( 148 calls) Parallel routines fft_scatter : 87.12s CPU 57.55s WALL ( 521509 calls) PWSCF : 10m21.59s CPU 7m20.95s WALL This run was terminated on: 19:57:45 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=