Program PWSCF v.5.4.0 starts on 23Mar2017 at 8:43:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 34 9 3709 1629 241 Max 60 35 10 3715 1651 250 Sum 4271 2481 705 267155 118097 17673 bravais-lattice index = 14 lattice parameter (alat) = 18.9861 a.u. unit-cell volume = 2713.5667 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 18.986077 celldm(2)= 0.460735 celldm(3)= 0.961680 celldm(4)= 0.446354 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.460735 0.000000 ) a(3) = ( 0.000000 0.429250 0.860566 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.170447 -1.082618 ) b(3) = ( 0.000000 0.000000 1.162026 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2146249 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4302828 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3873421), wk = 0.0317460 k( 3) = ( 0.0000000 0.3100639 -0.1546597), wk = 0.0317460 k( 4) = ( 0.0000000 0.3100639 0.2326824), wk = 0.0317460 k( 5) = ( 0.0000000 0.3100639 -0.5420018), wk = 0.0317460 k( 6) = ( 0.0000000 0.6201278 -0.3093194), wk = 0.0317460 k( 7) = ( 0.0000000 0.6201278 0.0780227), wk = 0.0317460 k( 8) = ( 0.0000000 0.6201278 -0.6966616), wk = 0.0317460 k( 9) = ( 0.0000000 0.9301916 -0.4639792), wk = 0.0317460 k( 10) = ( 0.0000000 0.9301916 -0.0766370), wk = 0.0317460 k( 11) = ( 0.0000000 0.9301916 -0.8513213), wk = 0.0317460 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0317460 k( 13) = ( 0.3333333 -0.0000000 0.3873421), wk = 0.0634921 k( 14) = ( 0.3333333 0.3100639 -0.1546597), wk = 0.0634921 k( 15) = ( 0.3333333 0.3100639 0.2326824), wk = 0.0634921 k( 16) = ( 0.3333333 0.3100639 -0.5420018), wk = 0.0634921 k( 17) = ( 0.3333333 0.6201278 -0.3093194), wk = 0.0634921 k( 18) = ( 0.3333333 0.6201278 0.0780227), wk = 0.0634921 k( 19) = ( 0.3333333 0.6201278 -0.6966616), wk = 0.0634921 k( 20) = ( 0.3333333 0.9301916 -0.4639792), wk = 0.0634921 k( 21) = ( 0.3333333 0.9301916 -0.0766370), wk = 0.0634921 k( 22) = ( 0.3333333 0.9301916 -0.8513213), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0317460 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0317460 k( 6) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0317460 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0317460 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0317460 k( 9) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0317460 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0317460 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0317460 k( 12) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0317460 k( 13) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0634921 k( 14) = ( 0.3333333 0.1428571 -0.0000000), wk = 0.0634921 k( 15) = ( 0.3333333 0.1428571 0.3333333), wk = 0.0634921 k( 16) = ( 0.3333333 0.1428571 -0.3333333), wk = 0.0634921 k( 17) = ( 0.3333333 0.2857143 0.0000000), wk = 0.0634921 k( 18) = ( 0.3333333 0.2857143 0.3333333), wk = 0.0634921 k( 19) = ( 0.3333333 0.2857143 -0.3333333), wk = 0.0634921 k( 20) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0634921 k( 21) = ( 0.3333333 0.4285714 0.3333333), wk = 0.0634921 k( 22) = ( 0.3333333 0.4285714 -0.3333333), wk = 0.0634921 Dense grid: 267155 G-vectors FFT dimensions: ( 120, 54, 108) Smooth grid: 118097 G-vectors FFT dimensions: ( 90, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 438, 92) NL pseudopotentials 1.03 Mb ( 219, 308) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 3710) G-vector shells 0.03 Mb ( 3664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 438, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.86 Mb ( 308, 2, 92) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 75.96182, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 26.8 secs total energy = -387.47208261 Ry Harris-Foulkes estimate = -388.21174090 Ry estimated scf accuracy < 1.04012277 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 5.2 total cpu time spent up to now is 47.7 secs total energy = -387.70395464 Ry Harris-Foulkes estimate = -388.20356345 Ry estimated scf accuracy < 1.00945098 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.0 total cpu time spent up to now is 62.0 secs total energy = -387.92786982 Ry Harris-Foulkes estimate = -387.93357063 Ry estimated scf accuracy < 0.01477520 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 8.7 total cpu time spent up to now is 84.7 secs total energy = -387.93114083 Ry Harris-Foulkes estimate = -387.93416164 Ry estimated scf accuracy < 0.00587787 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 5.7 total cpu time spent up to now is 102.0 secs total energy = -387.93249821 Ry Harris-Foulkes estimate = -387.93350647 Ry estimated scf accuracy < 0.00273456 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 4.1 total cpu time spent up to now is 117.3 secs total energy = -387.93295881 Ry Harris-Foulkes estimate = -387.93297282 Ry estimated scf accuracy < 0.00003532 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 135.2 secs total energy = -387.93297605 Ry Harris-Foulkes estimate = -387.93298025 Ry estimated scf accuracy < 0.00001066 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 149.4 secs total energy = -387.93297824 Ry Harris-Foulkes estimate = -387.93297821 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 165.6 secs total energy = -387.93297838 Ry Harris-Foulkes estimate = -387.93297841 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 178.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14803 PWs) bands (ev): -26.9878 -26.9878 -26.9878 -26.9878 -19.2104 -19.2104 -19.2103 -19.2103 -10.7486 -10.7486 -10.7072 -10.7072 -10.6608 -10.6608 -10.5646 -10.5646 -10.4556 -10.4556 -10.3998 -10.3998 -10.3747 -10.3747 -10.3685 -10.3685 -9.5456 -9.5456 -9.5215 -9.5215 -8.7990 -8.7990 -8.6433 -8.6433 -6.8700 -6.8700 -6.8464 -6.8464 -3.0833 -3.0833 -3.0068 -3.0068 -2.0525 -2.0525 -1.9375 -1.9375 -0.9581 -0.9581 -0.9396 -0.9396 -0.3993 -0.3993 -0.1705 -0.1705 -0.1367 -0.1367 0.2519 0.2519 0.6110 0.6110 0.6930 0.6930 0.8052 0.8052 1.0565 1.0565 1.1376 1.1376 1.2278 1.2278 1.3257 1.3257 1.4938 1.4938 1.7219 1.7219 1.8955 1.8955 3.9701 3.9701 4.2436 4.2436 5.8438 5.8438 7.2721 7.2721 7.3755 7.3755 7.4714 7.4714 7.6666 7.6666 7.8577 7.8578 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 0.0000 0.0000 0.0000 0.0000 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 0.3873 ( 14772 PWs) bands (ev): -26.9878 -26.9878 -26.9878 -26.9878 -19.2104 -19.2104 -19.2103 -19.2103 -10.7612 -10.7584 -10.7392 -10.7312 -10.6328 -10.6258 -10.5968 -10.5882 -10.4280 -10.4224 -10.4070 -10.3990 -10.3643 -10.3620 -10.3596 -10.3476 -9.5507 -9.5505 -9.5410 -9.5406 -8.7578 -8.7578 -8.6808 -8.6808 -6.8638 -6.8638 -6.8521 -6.8520 -3.0580 -3.0564 -3.0197 -3.0188 -1.9772 -1.9744 -1.9179 -1.9146 -0.9534 -0.9512 -0.9435 -0.9415 -0.5893 -0.5850 -0.5114 -0.5048 0.0721 0.0810 0.2533 0.2680 0.5836 0.5849 0.6371 0.6522 0.9071 0.9343 0.9900 1.0007 1.2113 1.2137 1.2659 1.2665 1.4302 1.4507 1.5379 1.5469 1.8378 1.8409 1.9119 1.9153 3.8071 3.8075 3.9470 3.9482 6.3100 6.3116 7.0522 7.0551 7.4716 7.4716 7.5887 7.5929 7.8297 7.8365 7.8493 7.8596 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 0.0000 0.0000 0.0000 0.0000 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 0.3101-0.1547 ( 14757 PWs) bands (ev): -26.9872 -26.9872 -26.9872 -26.9872 -19.2114 -19.2113 -19.2113 -19.2112 -10.7556 -10.7269 -10.7111 -10.6966 -10.6620 -10.6338 -10.5568 -10.5549 -10.4565 -10.4411 -10.4090 -10.3999 -10.3867 -10.3725 -10.3721 -10.3594 -9.5365 -9.5358 -9.5129 -9.5085 -8.7949 -8.7949 -8.6368 -8.6368 -6.8753 -6.8749 -6.8537 -6.8536 -3.0512 -3.0495 -2.9929 -2.9908 -2.0482 -2.0461 -1.9535 -1.9508 -1.0195 -1.0001 -0.9694 -0.9578 -0.4327 -0.4251 -0.2342 -0.2190 -0.1008 -0.0616 0.1743 0.1979 0.3735 0.3832 0.4903 0.5141 0.8024 0.8097 0.9646 0.9901 1.1166 1.1309 1.1943 1.2000 1.2681 1.2758 1.3707 1.3856 1.7445 1.7495 1.8560 1.8818 3.9461 3.9467 4.2226 4.2257 6.3214 6.3228 7.2551 7.2617 7.4211 7.4218 7.7587 7.7633 7.8955 7.8979 8.1891 8.1916 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 0.0000 0.0000 0.0000 0.0000 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 0.3101 0.2327 ( 14787 PWs) bands (ev): -26.9872 -26.9872 -26.9872 -26.9872 -19.2114 -19.2113 -19.2113 -19.2112 -10.7513 -10.7416 -10.7156 -10.7025 -10.6457 -10.6309 -10.5832 -10.5700 -10.4385 -10.4311 -10.4123 -10.3960 -10.3739 -10.3703 -10.3618 -10.3575 -9.5407 -9.5402 -9.5181 -9.5156 -8.7537 -8.7534 -8.6757 -8.6756 -6.8740 -6.8735 -6.8539 -6.8537 -3.0448 -3.0444 -2.9984 -2.9973 -1.9942 -1.9937 -1.9201 -1.9186 -1.0510 -1.0266 -0.9875 -0.9774 -0.5304 -0.5098 -0.4183 -0.4170 -0.0664 -0.0310 0.1645 0.2141 0.3650 0.3834 0.4929 0.5148 0.8234 0.8269 0.9620 0.9636 1.1211 1.1213 1.2693 1.2803 1.4215 1.4322 1.4578 1.4604 1.8334 1.8340 1.9242 1.9290 3.7913 3.7928 3.9439 3.9480 6.3511 6.3546 7.4527 7.4678 7.5858 7.5886 7.8206 7.8247 7.8818 7.8838 8.0927 8.1158 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 0.0000 0.0000 0.0000 0.0000 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 0.3101-0.5420 ( 14780 PWs) bands (ev): -26.9872 -26.9872 -26.9872 -26.9872 -19.2113 -19.2113 -19.2113 -19.2113 -10.7711 -10.7465 -10.7330 -10.7195 -10.6376 -10.6122 -10.5850 -10.5789 -10.4285 -10.4166 -10.4036 -10.3986 -10.3649 -10.3555 -10.3549 -10.3477 -9.5395 -9.5373 -9.5354 -9.5350 -8.7535 -8.7533 -8.6746 -8.6742 -6.8650 -6.8647 -6.8635 -6.8633 -3.0217 -3.0207 -3.0108 -3.0088 -1.9706 -1.9693 -1.9324 -1.9270 -1.0180 -1.0147 -0.9982 -0.9837 -0.5615 -0.5578 -0.5197 -0.4829 -0.0183 -0.0020 0.1896 0.2023 0.4014 0.4138 0.4878 0.4938 0.8792 0.9064 0.9478 0.9809 1.0690 1.0765 1.2574 1.2705 1.3395 1.3713 1.5122 1.5173 1.8545 1.8609 1.9059 1.9215 3.7866 3.7876 3.9319 3.9330 6.9142 6.9219 6.9788 6.9861 7.7224 7.7291 7.7414 7.7488 7.9661 7.9693 8.1110 8.1179 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 0.0000 0.0000 0.0000 0.0000 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 0.6201-0.3093 ( 14772 PWs) bands (ev): -26.9859 -26.9859 -26.9859 -26.9859 -19.2136 -19.2135 -19.2135 -19.2134 -10.7546 -10.7194 -10.7084 -10.6855 -10.6380 -10.5972 -10.5369 -10.5295 -10.4419 -10.4311 -10.4144 -10.4052 -10.3882 -10.3663 -10.3658 -10.3595 -9.5130 -9.5127 -9.4914 -9.4858 -8.7868 -8.7868 -8.6222 -8.6222 -6.8864 -6.8858 -6.8715 -6.8714 -2.9856 -2.9835 -2.9595 -2.9566 -2.0541 -2.0528 -1.9844 -1.9800 -1.1069 -1.0911 -1.0360 -1.0144 -0.5450 -0.5396 -0.4951 -0.4742 -0.0996 -0.0878 0.0297 0.0936 0.1337 0.2208 0.2747 0.3046 0.7297 0.7687 0.9014 0.9269 0.9544 0.9857 1.0996 1.1411 1.1944 1.2186 1.2660 1.2703 1.6953 1.7092 1.7763 1.8099 3.9080 3.9092 4.1801 4.1828 7.0934 7.0960 7.3530 7.3840 7.4933 7.4962 7.7821 7.7840 7.8516 7.8778 8.2825 8.2839 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 0.0000 0.0000 0.0000 0.0000 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 0.6201 0.0780 ( 14789 PWs) bands (ev): -26.9859 -26.9859 -26.9859 -26.9859 -19.2136 -19.2135 -19.2135 -19.2134 -10.7286 -10.7234 -10.6836 -10.6750 -10.6432 -10.5978 -10.5584 -10.5423 -10.4417 -10.4331 -10.4175 -10.4100 -10.3898 -10.3761 -10.3734 -10.3644 -9.5142 -9.5135 -9.4856 -9.4808 -8.7442 -8.7436 -8.6632 -8.6627 -6.8882 -6.8875 -6.8675 -6.8674 -2.9899 -2.9882 -2.9625 -2.9597 -2.0061 -2.0050 -1.9495 -1.9482 -1.1418 -1.1122 -1.0501 -1.0377 -0.6032 -0.5626 -0.4875 -0.4806 -0.2327 -0.2322 -0.0164 0.0096 0.1871 0.1937 0.3302 0.3530 0.6730 0.7005 0.8755 0.8866 0.9964 0.9975 1.1275 1.1376 1.3323 1.3358 1.3953 1.3995 1.7953 1.7991 1.8604 1.8765 3.7650 3.7650 3.9228 3.9254 6.9857 6.9864 7.2269 7.2458 7.8310 7.8385 7.9229 7.9348 8.1957 8.2181 8.2497 8.2551 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 0.0000 0.0000 0.0000 0.0000 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 0.6201-0.6967 ( 14807 PWs) bands (ev): -26.9859 -26.9859 -26.9859 -26.9859 -19.2135 -19.2135 -19.2135 -19.2134 -10.7619 -10.7327 -10.7094 -10.6864 -10.6312 -10.6059 -10.5625 -10.5438 -10.4265 -10.4247 -10.4061 -10.3957 -10.3817 -10.3633 -10.3489 -10.3397 -9.5127 -9.5124 -9.5050 -9.5046 -8.7444 -8.7443 -8.6616 -8.6608 -6.8813 -6.8808 -6.8754 -6.8751 -2.9741 -2.9734 -2.9710 -2.9707 -2.0008 -1.9995 -1.9467 -1.9417 -1.1276 -1.1143 -1.0873 -1.0767 -0.6309 -0.5896 -0.5187 -0.4798 -0.2700 -0.2339 0.0424 0.0714 0.1608 0.1617 0.3150 0.3291 0.7656 0.7688 0.8313 0.8700 0.9901 0.9958 1.1643 1.1871 1.2826 1.3284 1.4344 1.4369 1.7899 1.8097 1.8847 1.8893 3.7625 3.7636 3.8999 3.9006 7.0886 7.1009 7.1755 7.1941 7.7194 7.7254 7.7803 7.7811 7.9326 7.9417 8.2212 8.2608 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 0.0000 0.0000 0.0000 0.0000 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 0.9302-0.4640 ( 14745 PWs) bands (ev): -26.9848 -26.9848 -26.9848 -26.9848 -19.2153 -19.2152 -19.2152 -19.2152 -10.7480 -10.7325 -10.7016 -10.6885 -10.6037 -10.5847 -10.5176 -10.5086 -10.4291 -10.4291 -10.4162 -10.4158 -10.3774 -10.3712 -10.3452 -10.3418 -9.4921 -9.4920 -9.4742 -9.4716 -8.7815 -8.7815 -8.6105 -8.6105 -6.8946 -6.8943 -6.8872 -6.8871 -2.9426 -2.9417 -2.9316 -2.9301 -2.0818 -2.0814 -1.9997 -1.9977 -1.1545 -1.1505 -1.1085 -1.0941 -0.8101 -0.7976 -0.6007 -0.5906 -0.1186 -0.1162 -0.0501 -0.0265 0.0825 0.1083 0.1792 0.2129 0.6973 0.7212 0.8372 0.8462 0.9947 1.0006 1.0731 1.0886 1.1505 1.1695 1.2135 1.2323 1.6360 1.6419 1.7241 1.7394 3.8884 3.8893 4.1489 4.1500 6.8446 6.8447 7.1858 7.1952 7.3916 7.3932 7.4705 7.4742 8.1188 8.1225 8.2777 8.2781 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 0.0000 0.0000 0.0000 0.0000 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 0.9302-0.0766 ( 14737 PWs) bands (ev): -26.9848 -26.9848 -26.9848 -26.9848 -19.2153 -19.2152 -19.2152 -19.2152 -10.7128 -10.7048 -10.7002 -10.6874 -10.5867 -10.5743 -10.5286 -10.5252 -10.4347 -10.4347 -10.4212 -10.4210 -10.3956 -10.3726 -10.3724 -10.3681 -9.4882 -9.4875 -9.4705 -9.4660 -8.7373 -8.7365 -8.6528 -8.6518 -6.8946 -6.8941 -6.8843 -6.8842 -2.9435 -2.9405 -2.9343 -2.9310 -2.0174 -2.0164 -1.9794 -1.9776 -1.1610 -1.1513 -1.0995 -1.0970 -0.7636 -0.7500 -0.6977 -0.6882 -0.2706 -0.2567 -0.1897 -0.1691 0.1704 0.1916 0.2115 0.2496 0.6980 0.7255 0.8064 0.8093 0.9582 0.9587 0.9983 1.0150 1.2869 1.2945 1.3297 1.3519 1.7489 1.7626 1.7850 1.8121 3.7459 3.7461 3.8913 3.8922 7.1915 7.2118 7.2428 7.2616 7.7082 7.7121 7.8987 7.9241 8.0323 8.0500 8.2409 8.2481 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 0.0000 0.0000 0.0000 0.0000 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 0.9302-0.8513 ( 14749 PWs) bands (ev): -26.9848 -26.9848 -26.9848 -26.9848 -19.2152 -19.2152 -19.2152 -19.2152 -10.7372 -10.7122 -10.7009 -10.6831 -10.6001 -10.5732 -10.5498 -10.5134 -10.4261 -10.4238 -10.4196 -10.4185 -10.3947 -10.3682 -10.3532 -10.3487 -9.4843 -9.4825 -9.4822 -9.4810 -8.7376 -8.7370 -8.6519 -8.6508 -6.8911 -6.8907 -6.8883 -6.8882 -2.9406 -2.9386 -2.9375 -2.9356 -2.0248 -2.0231 -1.9701 -1.9684 -1.1651 -1.1589 -1.1328 -1.1146 -0.8331 -0.7812 -0.6359 -0.6250 -0.2469 -0.2368 -0.1765 -0.1507 0.1270 0.1395 0.2021 0.2240 0.7228 0.7285 0.8053 0.8140 0.9333 0.9580 1.0548 1.0688 1.2843 1.3094 1.3462 1.3659 1.7374 1.7654 1.8098 1.8237 3.7481 3.7497 3.8805 3.8807 6.9335 6.9456 7.2048 7.2066 7.6709 7.6781 7.7135 7.7143 8.0694 8.0696 8.2830 8.3061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 14786 PWs) bands (ev): -26.9878 -26.9878 -26.9878 -26.9878 -19.2104 -19.2104 -19.2103 -19.2103 -10.7641 -10.7482 -10.7095 -10.6895 -10.6835 -10.6656 -10.5789 -10.5467 -10.4561 -10.4468 -10.3920 -10.3900 -10.3750 -10.3703 -10.3655 -10.3608 -9.5656 -9.5616 -9.5189 -9.5148 -8.7587 -8.7586 -8.6814 -8.6811 -6.8642 -6.8642 -6.8521 -6.8520 -3.0577 -3.0551 -3.0187 -3.0167 -2.0044 -1.9774 -1.9455 -1.9150 -0.9653 -0.9582 -0.9447 -0.9415 -0.5702 -0.5412 -0.4840 -0.4495 0.0660 0.0782 0.2528 0.2724 0.5726 0.5956 0.6004 0.6118 0.9320 0.9381 0.9844 0.9985 1.1596 1.1908 1.2529 1.2756 1.5165 1.5343 1.5521 1.5735 1.7956 1.8395 1.8903 1.9218 3.7774 3.8084 3.9184 3.9488 6.2084 6.2122 6.9028 6.9126 7.4108 7.4187 7.4934 7.5086 7.5633 7.5694 8.0431 8.0661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3873 ( 14774 PWs) bands (ev): -26.9878 -26.9878 -26.9878 -26.9878 -19.2104 -19.2104 -19.2103 -19.2103 -10.7711 -10.7633 -10.7545 -10.7438 -10.6289 -10.6196 -10.5916 -10.5800 -10.4197 -10.4147 -10.3997 -10.3915 -10.3606 -10.3579 -10.3527 -10.3449 -9.5711 -9.5691 -9.5473 -9.5454 -8.7332 -8.7331 -8.6951 -8.6949 -6.8606 -6.8606 -6.8546 -6.8545 -3.0433 -3.0411 -3.0233 -3.0225 -2.0088 -2.0046 -1.9550 -1.9488 -0.9533 -0.9470 -0.9426 -0.9413 -0.5624 -0.5565 -0.4005 -0.3878 0.1185 0.1394 0.2282 0.2338 0.6016 0.6078 0.6455 0.6534 0.9022 0.9479 0.9780 1.0036 1.1407 1.1812 1.2087 1.2338 1.3602 1.3777 1.5139 1.5149 1.7708 1.7957 1.8707 1.8876 3.8600 3.8648 4.1022 4.1070 6.5244 6.5285 6.9804 6.9972 7.2431 7.2611 7.3942 7.4016 7.9092 7.9221 8.1217 8.1265 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 0.0000 0.0000 0.0000 0.0000 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 0.3101-0.1547 ( 14775 PWs) bands (ev): -26.9872 -26.9872 -26.9872 -26.9872 -19.2114 -19.2113 -19.2113 -19.2112 -10.7595 -10.7322 -10.7144 -10.6993 -10.6589 -10.6330 -10.5810 -10.5470 -10.4489 -10.4356 -10.4018 -10.3945 -10.3819 -10.3704 -10.3651 -10.3579 -9.5492 -9.5447 -9.5129 -9.5091 -8.7545 -8.7544 -8.6754 -8.6751 -6.8699 -6.8695 -6.8587 -6.8585 -3.0307 -3.0284 -3.0009 -2.9989 -2.0030 -1.9775 -1.9528 -1.9237 -1.0108 -0.9921 -0.9852 -0.9708 -0.5644 -0.5405 -0.4694 -0.4558 0.0036 0.0269 0.1352 0.1806 0.3685 0.3965 0.4594 0.4920 0.8760 0.8846 0.9365 0.9545 1.1387 1.1543 1.2039 1.2367 1.4147 1.4397 1.4766 1.5084 1.8072 1.8429 1.8898 1.9308 3.7706 3.7991 3.9219 3.9509 6.6132 6.6175 7.0927 7.1023 7.5975 7.6088 7.6353 7.6386 7.8485 7.8527 8.2550 8.2628 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 0.0000 0.0000 0.0000 0.0000 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 0.3101 0.2327 ( 14783 PWs) bands (ev): -26.9872 -26.9872 -26.9872 -26.9872 -19.2114 -19.2113 -19.2113 -19.2112 -10.7634 -10.7501 -10.7196 -10.7031 -10.6506 -10.6391 -10.5746 -10.5564 -10.4369 -10.4282 -10.4035 -10.3870 -10.3706 -10.3661 -10.3588 -10.3518 -9.5535 -9.5503 -9.5265 -9.5235 -8.7301 -8.7297 -8.6912 -8.6909 -6.8689 -6.8685 -6.8584 -6.8581 -3.0294 -3.0273 -3.0051 -3.0037 -2.0163 -2.0061 -1.9626 -1.9510 -1.0227 -1.0057 -0.9864 -0.9753 -0.5344 -0.5025 -0.4000 -0.3454 0.0495 0.0791 0.1746 0.2023 0.3637 0.3797 0.4347 0.4707 0.8436 0.8868 0.9540 0.9746 1.0800 1.1032 1.1955 1.2261 1.3009 1.3201 1.4769 1.4881 1.7873 1.8065 1.8882 1.9024 3.8364 3.8434 4.0823 4.0886 6.5491 6.5542 7.0462 7.0544 7.6907 7.6929 7.8392 7.8449 7.9145 7.9253 8.2164 8.2273 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 0.0000 0.0000 0.0000 0.0000 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 0.3101-0.5420 ( 14798 PWs) bands (ev): -26.9872 -26.9872 -26.9872 -26.9872 -19.2113 -19.2113 -19.2113 -19.2113 -10.7741 -10.7591 -10.7413 -10.7330 -10.6275 -10.6101 -10.5814 -10.5771 -10.4198 -10.4107 -10.3969 -10.3911 -10.3634 -10.3517 -10.3500 -10.3408 -9.5553 -9.5537 -9.5431 -9.5419 -8.7288 -8.7285 -8.6891 -8.6886 -6.8642 -6.8639 -6.8634 -6.8631 -3.0153 -3.0145 -3.0086 -3.0072 -2.0132 -2.0100 -1.9602 -1.9551 -1.0057 -0.9940 -0.9858 -0.9711 -0.5435 -0.5209 -0.4116 -0.3740 0.0028 0.0189 0.1400 0.1767 0.4157 0.4512 0.4771 0.4901 0.8829 0.9215 0.9890 1.0286 1.0703 1.0856 1.1853 1.2243 1.2579 1.2835 1.4373 1.4434 1.7865 1.8027 1.8609 1.8786 3.8643 3.8687 4.0854 4.0895 7.0156 7.0311 7.1177 7.1338 7.4801 7.5035 7.5813 7.5897 8.0588 8.0718 8.2075 8.2177 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 0.0000 0.0000 0.0000 0.0000 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 0.6201-0.3093 ( 14746 PWs) bands (ev): -26.9859 -26.9859 -26.9859 -26.9859 -19.2135 -19.2135 -19.2135 -19.2134 -10.7513 -10.7231 -10.7047 -10.6926 -10.6287 -10.5906 -10.5607 -10.5468 -10.4331 -10.4244 -10.4097 -10.4022 -10.3884 -10.3657 -10.3628 -10.3519 -9.5124 -9.5102 -9.4975 -9.4937 -8.7470 -8.7468 -8.6614 -8.6611 -6.8827 -6.8822 -6.8745 -6.8742 -2.9764 -2.9750 -2.9620 -2.9601 -2.0081 -1.9942 -1.9628 -1.9449 -1.1029 -1.0801 -1.0637 -1.0478 -0.6326 -0.5992 -0.5406 -0.4943 -0.2733 -0.2230 -0.1011 -0.0539 0.1987 0.2838 0.3308 0.3522 0.7538 0.7960 0.8526 0.8724 1.0315 1.0494 1.1028 1.1256 1.2901 1.3237 1.3971 1.4445 1.7624 1.8153 1.8460 1.9023 3.7525 3.7776 3.9029 3.9296 7.2390 7.2473 7.3559 7.3865 7.6416 7.6548 7.8387 7.8443 7.8965 7.9075 8.2719 8.2813 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 0.0000 0.0000 0.0000 0.0000 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 0.6201 0.0780 ( 14755 PWs) bands (ev): -26.9859 -26.9859 -26.9859 -26.9859 -19.2135 -19.2135 -19.2135 -19.2134 -10.7402 -10.7199 -10.6826 -10.6773 -10.6391 -10.6116 -10.5617 -10.5306 -10.4435 -10.4347 -10.4112 -10.4027 -10.3910 -10.3736 -10.3686 -10.3599 -9.5145 -9.5123 -9.4955 -9.4922 -8.7222 -8.7217 -8.6802 -8.6798 -6.8830 -6.8824 -6.8720 -6.8718 -2.9802 -2.9788 -2.9661 -2.9642 -2.0259 -2.0134 -1.9807 -1.9670 -1.1039 -1.0825 -1.0611 -1.0445 -0.5858 -0.5434 -0.5122 -0.4720 -0.1485 -0.1277 -0.0022 0.0442 0.1299 0.1786 0.2803 0.2937 0.7661 0.7905 0.8258 0.8638 0.9988 1.0260 1.1051 1.1231 1.1874 1.2192 1.3901 1.4147 1.7494 1.7629 1.8344 1.8564 3.8149 3.8227 4.0435 4.0507 7.0338 7.0433 7.1727 7.1824 7.9320 7.9393 7.9636 7.9727 8.2730 8.2918 8.3280 8.3459 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 0.0000 0.0000 0.0000 0.0000 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 0.6201-0.6967 ( 14769 PWs) bands (ev): -26.9859 -26.9859 -26.9859 -26.9859 -19.2135 -19.2135 -19.2135 -19.2134 -10.7606 -10.7447 -10.7049 -10.6912 -10.6354 -10.6136 -10.5561 -10.5430 -10.4243 -10.4196 -10.4033 -10.3965 -10.3729 -10.3589 -10.3462 -10.3338 -9.5211 -9.5198 -9.5131 -9.5104 -8.7208 -8.7205 -8.6778 -8.6769 -6.8794 -6.8789 -6.8764 -6.8761 -2.9750 -2.9735 -2.9679 -2.9664 -2.0313 -2.0250 -1.9738 -1.9666 -1.1124 -1.0877 -1.0764 -1.0485 -0.6056 -0.5424 -0.5209 -0.4432 -0.2414 -0.1981 0.0014 0.0465 0.1651 0.2404 0.3162 0.3532 0.7995 0.8060 0.8695 0.9141 0.9946 1.0366 1.1000 1.1353 1.1616 1.2121 1.3592 1.3745 1.7250 1.7490 1.8359 1.8573 3.8404 3.8435 4.0484 4.0513 7.1254 7.1499 7.1936 7.2077 7.8297 7.8466 7.9597 7.9665 8.0576 8.0676 8.2294 8.2467 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 0.0000 0.0000 0.0000 0.0000 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 0.9302-0.4640 ( 14742 PWs) bands (ev): -26.9848 -26.9848 -26.9848 -26.9848 -19.2153 -19.2152 -19.2152 -19.2152 -10.7418 -10.7220 -10.7050 -10.6906 -10.6041 -10.5676 -10.5520 -10.5253 -10.4265 -10.4228 -10.4191 -10.4157 -10.3763 -10.3672 -10.3424 -10.3344 -9.4916 -9.4914 -9.4749 -9.4723 -8.7427 -8.7425 -8.6500 -8.6497 -6.8938 -6.8935 -6.8878 -6.8876 -2.9419 -2.9407 -2.9312 -2.9300 -2.0211 -2.0167 -1.9702 -1.9634 -1.1749 -1.1623 -1.1359 -1.1167 -0.8058 -0.7676 -0.7052 -0.6501 -0.3354 -0.2553 -0.2234 -0.1745 0.1428 0.1854 0.2694 0.2825 0.7068 0.7819 0.8160 0.8500 0.9839 1.0138 1.0549 1.0702 1.2096 1.2799 1.3050 1.3686 1.7268 1.7909 1.8068 1.8617 3.7372 3.7612 3.8784 3.9038 7.0350 7.0374 7.3253 7.3330 7.5285 7.5378 7.6943 7.6988 7.9363 7.9436 8.1188 8.1291 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 0.0000 0.0000 0.0000 0.0000 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 0.9302-0.0766 ( 14728 PWs) bands (ev): -26.9848 -26.9848 -26.9848 -26.9848 -19.2153 -19.2152 -19.2152 -19.2152 -10.7167 -10.7012 -10.6966 -10.6902 -10.5849 -10.5650 -10.5437 -10.5310 -10.4338 -10.4298 -10.4215 -10.4185 -10.3971 -10.3743 -10.3712 -10.3630 -9.4859 -9.4851 -9.4761 -9.4725 -8.7164 -8.7159 -8.6705 -8.6698 -6.8923 -6.8919 -6.8862 -6.8862 -2.9398 -2.9384 -2.9342 -2.9326 -2.0350 -2.0299 -1.9913 -1.9855 -1.1438 -1.1300 -1.1178 -1.1110 -0.7462 -0.7292 -0.6966 -0.6837 -0.2517 -0.2099 -0.0682 -0.0591 0.0821 0.1296 0.1650 0.2007 0.7069 0.7703 0.7848 0.8173 0.9633 1.0073 1.0571 1.0635 1.1273 1.1406 1.3181 1.3366 1.6847 1.6999 1.7893 1.8103 3.8009 3.8074 4.0143 4.0201 7.1527 7.1583 7.2421 7.2481 7.7466 7.7579 7.9310 7.9425 8.1484 8.1546 8.3399 8.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.9302-0.8513 ( 14743 PWs) bands (ev): -26.9848 -26.9848 -26.9848 -26.9848 -19.2152 -19.2152 -19.2152 -19.2152 -10.7336 -10.7180 -10.6949 -10.6831 -10.6034 -10.5816 -10.5499 -10.5153 -10.4277 -10.4253 -10.4156 -10.4128 -10.3942 -10.3628 -10.3548 -10.3456 -9.4909 -9.4902 -9.4810 -9.4792 -8.7156 -8.7154 -8.6696 -8.6686 -6.8906 -6.8904 -6.8884 -6.8883 -2.9416 -2.9403 -2.9344 -2.9336 -2.0412 -2.0371 -1.9870 -1.9830 -1.1667 -1.1475 -1.1294 -1.1042 -0.7868 -0.7350 -0.6714 -0.6435 -0.2612 -0.2346 -0.1076 -0.0555 0.0854 0.1456 0.2222 0.2563 0.7313 0.7622 0.8028 0.8355 0.9424 1.0178 1.0483 1.0726 1.1307 1.1644 1.3022 1.3090 1.6662 1.6970 1.7949 1.8208 3.8111 3.8157 4.0178 4.0214 7.0402 7.0481 7.2542 7.2591 7.7750 7.7811 7.9012 7.9080 8.0304 8.0419 8.1810 8.1928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8524 ev ! total energy = -387.93297839 Ry Harris-Foulkes estimate = -387.93297839 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.17879438 Ry hartree contribution = 90.07654503 Ry xc contribution = -135.20606706 Ry ewald contribution = -215.62466198 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KH2I3O.save init_run : 12.84s CPU 7.01s WALL ( 1 calls) electrons : 268.34s CPU 169.39s WALL ( 1 calls) Called by init_run: wfcinit : 10.43s CPU 5.45s WALL ( 1 calls) potinit : 0.30s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 211.74s CPU 139.63s WALL ( 10 calls) sum_band : 49.39s CPU 25.69s WALL ( 10 calls) v_of_rho : 0.39s CPU 0.21s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.37s CPU 0.20s WALL ( 11 calls) newd : 6.57s CPU 3.74s WALL ( 11 calls) mix_rho : 0.37s CPU 0.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.33s WALL ( 462 calls) cegterg : 203.30s CPU 135.24s WALL ( 220 calls) Called by sum_band: sum_band:bec : 6.94s CPU 3.52s WALL ( 220 calls) addusdens : 2.17s CPU 1.40s WALL ( 10 calls) Called by *egterg: h_psi : 156.05s CPU 92.83s WALL ( 1181 calls) s_psi : 7.79s CPU 5.23s WALL ( 1181 calls) g_psi : 0.14s CPU 0.10s WALL ( 939 calls) cdiaghg : 33.11s CPU 29.98s WALL ( 1159 calls) cegterg:over : 4.66s CPU 4.34s WALL ( 939 calls) cegterg:upda : 4.78s CPU 3.54s WALL ( 939 calls) cegterg:last : 0.90s CPU 0.97s WALL ( 220 calls) cdiaghg:chol : 1.40s CPU 1.25s WALL ( 1159 calls) cdiaghg:inve : 0.86s CPU 0.85s WALL ( 1159 calls) cdiaghg:para : 2.24s CPU 2.00s WALL ( 2318 calls) Called by h_psi: h_psi:vloc : 137.86s CPU 80.87s WALL ( 1181 calls) h_psi:vnl : 17.98s CPU 11.83s WALL ( 1181 calls) add_vuspsi : 9.87s CPU 6.43s WALL ( 1181 calls) General routines calbec : 12.25s CPU 7.49s WALL ( 1401 calls) fft : 1.25s CPU 0.66s WALL ( 325 calls) ffts : 0.20s CPU 0.10s WALL ( 84 calls) fftw : 165.29s CPU 94.52s WALL ( 268960 calls) interpolate : 0.40s CPU 0.21s WALL ( 84 calls) Parallel routines fft_scatter : 90.96s CPU 55.34s WALL ( 269369 calls) PWSCF : 4m50.40s CPU 3m 7.16s WALL This run was terminated on: 8:46:58 23Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=