Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 3:19 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), running on 36 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 49 29 8 2663 1171 178 Max 50 30 9 2672 1196 183 Sum 1791 1055 299 96085 42559 6463 bravais-lattice index = 14 lattice parameter (alat) = 8.3693 a.u. unit-cell volume = 975.5705 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 8.369265 celldm(2)= 1.000000 celldm(3)= 1.665340 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.037545 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.037545 0.999295 0.000000 ) a(3) = ( 0.000000 0.000000 1.665340 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.037572 -0.000000 ) b(2) = ( 0.000000 1.000706 -0.000000 ) b(3) = ( 0.000000 0.000000 0.600478 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8326701 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8326701 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2001593), wk = 0.0266667 k( 3) = ( 0.0000000 0.2001411 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2001411 0.2001593), wk = 0.0533333 k( 5) = ( 0.0000000 0.4002822 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4002822 0.2001593), wk = 0.0533333 k( 7) = ( 0.2000000 0.0075144 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0075144 0.2001593), wk = 0.0533333 k( 9) = ( 0.2000000 0.2076555 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2076555 0.2001593), wk = 0.0533333 k( 11) = ( 0.2000000 0.4077966 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4077966 0.2001593), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3927678 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3927678 0.2001593), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1926267 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1926267 0.2001593), wk = 0.0533333 k( 17) = ( 0.4000000 0.0150288 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0150288 0.2001593), wk = 0.0533333 k( 19) = ( 0.4000000 0.2151699 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2151699 0.2001593), wk = 0.0533333 k( 21) = ( 0.4000000 0.4153110 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4153110 0.2001593), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3852535 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3852535 0.2001593), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1851123 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1851123 0.2001593), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 96085 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 42559 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 306, 68) NL pseudopotentials 0.45 Mb ( 153, 192) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2672) G-vector shells 0.01 Mb ( 1361) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 306, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.96232, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 9.3 secs total energy = -315.14705209 Ry Harris-Foulkes estimate = -316.59146908 Ry estimated scf accuracy < 1.89456319 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 4.1 total cpu time spent up to now is 15.1 secs total energy = -315.44270892 Ry Harris-Foulkes estimate = -317.12376713 Ry estimated scf accuracy < 3.89251440 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 3.7 total cpu time spent up to now is 20.0 secs total energy = -316.19300327 Ry Harris-Foulkes estimate = -316.19778728 Ry estimated scf accuracy < 0.01566644 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 5.8 total cpu time spent up to now is 26.4 secs total energy = -316.19936209 Ry Harris-Foulkes estimate = -316.19990439 Ry estimated scf accuracy < 0.00126134 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 5.6 total cpu time spent up to now is 32.1 secs total energy = -316.19965143 Ry Harris-Foulkes estimate = -316.19969010 Ry estimated scf accuracy < 0.00007298 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 3.8 total cpu time spent up to now is 37.2 secs total energy = -316.19967938 Ry Harris-Foulkes estimate = -316.19967907 Ry estimated scf accuracy < 0.00000296 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-09, avg # of iterations = 3.2 total cpu time spent up to now is 41.6 secs total energy = -316.19967972 Ry Harris-Foulkes estimate = -316.19968009 Ry estimated scf accuracy < 0.00000087 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.1 total cpu time spent up to now is 46.3 secs total energy = -316.19967995 Ry Harris-Foulkes estimate = -316.19968026 Ry estimated scf accuracy < 0.00000089 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 49.6 secs total energy = -316.19968004 Ry Harris-Foulkes estimate = -316.19968006 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 55.1 secs total energy = -316.19968011 Ry Harris-Foulkes estimate = -316.19968012 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 58.3 secs total energy = -316.19968010 Ry Harris-Foulkes estimate = -316.19968011 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 2.2 total cpu time spent up to now is 62.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5315 PWs) bands (ev): -24.6422 -24.6422 -24.6073 -24.6073 -18.6281 -18.6281 -18.6089 -18.6089 -15.0501 -15.0501 -15.0499 -15.0499 -8.7296 -8.7296 -8.2837 -8.2837 -8.2788 -8.2788 -8.1788 -8.1788 -8.0496 -8.0496 -7.9982 -7.9982 -7.9455 -7.9455 -7.7431 -7.7431 -3.2154 -3.2154 -3.1796 -3.1796 -3.1581 -3.1581 -3.0155 -3.0155 -2.6389 -2.6389 -1.7563 -1.7563 1.4574 1.4574 1.6187 1.6187 1.6408 1.6408 1.7030 1.7030 1.9152 1.9152 1.9332 1.9332 4.3044 4.3044 4.7853 4.7853 8.0496 8.0496 9.3190 9.3190 9.5868 9.5868 9.7288 9.7288 9.9196 9.9196 10.4543 10.4543 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 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 0.2002 ( 5292 PWs) bands (ev): -24.6335 -24.6335 -24.6160 -24.6160 -18.6232 -18.6232 -18.6136 -18.6136 -15.0501 -15.0501 -15.0499 -15.0499 -8.6459 -8.6459 -8.4489 -8.4489 -8.2250 -8.2250 -8.1929 -8.1929 -8.0362 -8.0362 -8.0106 -8.0106 -7.8736 -7.8736 -7.7796 -7.7796 -3.1964 -3.1964 -3.1698 -3.1698 -3.1602 -3.1602 -3.0894 -3.0894 -2.4027 -2.4027 -1.9760 -1.9760 1.5106 1.5106 1.6009 1.6009 1.6938 1.6938 1.7504 1.7504 1.8573 1.8573 1.8703 1.8703 4.4164 4.4164 4.6552 4.6552 8.3951 8.3951 9.0427 9.0427 9.6160 9.6160 9.6877 9.6877 10.0606 10.0606 10.4592 10.4592 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 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 0.2001-0.0000 ( 5298 PWs) bands (ev): -24.6400 -24.6400 -24.6061 -24.6061 -18.6114 -18.6114 -18.5848 -18.5848 -15.0878 -15.0878 -15.0760 -15.0760 -8.7322 -8.7322 -8.4616 -8.4616 -8.2568 -8.2568 -8.2090 -8.2090 -8.0359 -8.0359 -8.0141 -8.0141 -7.9403 -7.9403 -7.8764 -7.8764 -3.2851 -3.2851 -3.2217 -3.2217 -2.6916 -2.6916 -2.6416 -2.6416 -2.5351 -2.5351 -1.7607 -1.7607 1.3577 1.3577 1.4328 1.4328 1.6285 1.6285 1.8338 1.8338 1.9063 1.9063 1.9568 1.9568 4.2570 4.2570 4.6317 4.6317 8.1153 8.1153 8.7776 8.7776 9.1993 9.1993 9.3439 9.3439 10.0931 10.0931 10.6997 10.6997 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 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 0.2001 0.2002 ( 5305 PWs) bands (ev): -24.6316 -24.6316 -24.6146 -24.6146 -18.6047 -18.6047 -18.5914 -18.5914 -15.0848 -15.0848 -15.0789 -15.0789 -8.6636 -8.6636 -8.5256 -8.5256 -8.2536 -8.2536 -8.2220 -8.2220 -8.0515 -8.0515 -8.0203 -8.0203 -7.9120 -7.9120 -7.8837 -7.8837 -3.2749 -3.2749 -3.2382 -3.2382 -2.6982 -2.6982 -2.6696 -2.6696 -2.3240 -2.3240 -1.9513 -1.9513 1.3843 1.3843 1.4232 1.4232 1.6825 1.6825 1.7853 1.7853 1.9146 1.9146 1.9423 1.9423 4.3318 4.3318 4.5181 4.5181 8.3679 8.3679 8.7113 8.7113 9.2029 9.2029 9.2843 9.2843 10.2385 10.2385 10.6882 10.6882 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 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 0.4003-0.0000 ( 5321 PWs) bands (ev): -24.6363 -24.6363 -24.6042 -24.6042 -18.5836 -18.5836 -18.5451 -18.5451 -15.1414 -15.1414 -15.1279 -15.1279 -8.7824 -8.7824 -8.5843 -8.5843 -8.3250 -8.3250 -8.2458 -8.2458 -8.1099 -8.1099 -8.0290 -8.0290 -7.9894 -7.9894 -7.9235 -7.9235 -3.2840 -3.2840 -3.1901 -3.1901 -2.3586 -2.3586 -2.1297 -2.1297 -2.0734 -2.0734 -1.7756 -1.7756 1.3138 1.3138 1.4600 1.4600 1.4991 1.4991 1.8112 1.8112 1.8236 1.8236 2.0276 2.0276 4.2149 4.2149 4.3742 4.3742 7.4872 7.4872 7.9267 7.9267 8.9699 8.9699 9.2141 9.2141 10.6123 10.6124 11.0856 11.0856 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 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 0.4003 0.2002 ( 5306 PWs) bands (ev): -24.6283 -24.6283 -24.6122 -24.6122 -18.5740 -18.5740 -18.5548 -18.5548 -15.1380 -15.1380 -15.1312 -15.1312 -8.7311 -8.7311 -8.6313 -8.6313 -8.3047 -8.3047 -8.2590 -8.2590 -8.0812 -8.0812 -8.0362 -8.0362 -7.9956 -7.9956 -7.9576 -7.9576 -3.2615 -3.2615 -3.2140 -3.2140 -2.2334 -2.2334 -2.1120 -2.1120 -2.0843 -2.0843 -1.9072 -1.9072 1.3360 1.3360 1.3887 1.3887 1.6086 1.6086 1.7339 1.7339 1.8904 1.8904 1.9837 1.9837 4.2196 4.2196 4.2983 4.2983 7.6239 7.6239 7.8433 7.8433 9.0813 9.0813 9.1909 9.1909 10.8369 10.8369 11.2288 11.2288 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 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 = 0.2000 0.0075-0.0000 ( 5298 PWs) bands (ev): -24.6400 -24.6400 -24.6061 -24.6061 -18.6114 -18.6114 -18.5848 -18.5848 -15.0878 -15.0878 -15.0760 -15.0760 -8.7322 -8.7322 -8.4616 -8.4616 -8.2568 -8.2568 -8.2090 -8.2090 -8.0359 -8.0359 -8.0141 -8.0141 -7.9403 -7.9403 -7.8764 -7.8764 -3.2851 -3.2851 -3.2217 -3.2217 -2.6916 -2.6916 -2.6416 -2.6416 -2.5351 -2.5351 -1.7607 -1.7607 1.3577 1.3577 1.4328 1.4328 1.6285 1.6285 1.8338 1.8338 1.9063 1.9063 1.9568 1.9568 4.2570 4.2570 4.6317 4.6317 8.1153 8.1153 8.7776 8.7776 9.1993 9.1993 9.3439 9.3439 10.0931 10.0931 10.6997 10.6997 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 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 = 0.2000 0.0075 0.2002 ( 5305 PWs) bands (ev): -24.6316 -24.6316 -24.6146 -24.6146 -18.6047 -18.6047 -18.5914 -18.5914 -15.0848 -15.0848 -15.0789 -15.0789 -8.6636 -8.6636 -8.5256 -8.5256 -8.2536 -8.2536 -8.2220 -8.2220 -8.0515 -8.0515 -8.0203 -8.0203 -7.9120 -7.9120 -7.8837 -7.8837 -3.2749 -3.2749 -3.2382 -3.2382 -2.6982 -2.6982 -2.6696 -2.6696 -2.3240 -2.3240 -1.9513 -1.9513 1.3843 1.3843 1.4232 1.4232 1.6825 1.6825 1.7853 1.7853 1.9146 1.9146 1.9423 1.9423 4.3318 4.3318 4.5181 4.5181 8.3679 8.3679 8.7113 8.7113 9.2029 9.2029 9.2844 9.2844 10.2385 10.2385 10.6882 10.6882 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 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 = 0.2000 0.2077-0.0000 ( 5317 PWs) bands (ev): -24.6377 -24.6377 -24.6049 -24.6049 -18.5926 -18.5926 -18.5625 -18.5625 -15.1219 -15.1219 -15.1060 -15.1060 -8.6885 -8.6885 -8.6081 -8.6081 -8.3137 -8.3137 -8.2061 -8.2061 -8.0753 -8.0753 -8.0321 -8.0321 -7.9809 -7.9809 -7.9269 -7.9269 -3.1849 -3.1849 -3.1414 -3.1414 -2.4571 -2.4571 -2.3936 -2.3936 -2.3566 -2.3566 -1.7537 -1.7537 1.0796 1.0796 1.2570 1.2570 1.6342 1.6342 1.7381 1.7381 2.0322 2.0322 2.1878 2.1878 4.2290 4.2290 4.4694 4.4694 8.2413 8.2413 8.7126 8.7126 8.7642 8.7642 8.8039 8.8039 10.0510 10.0510 11.0668 11.0668 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 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 = 0.2000 0.2077 0.2002 ( 5293 PWs) bands (ev): -24.6295 -24.6295 -24.6131 -24.6131 -18.5850 -18.5850 -18.5700 -18.5700 -15.1179 -15.1179 -15.1099 -15.1099 -8.6577 -8.6577 -8.6138 -8.6138 -8.3099 -8.3099 -8.2290 -8.2290 -8.0723 -8.0723 -8.0549 -8.0549 -7.9639 -7.9639 -7.9361 -7.9361 -3.1814 -3.1814 -3.1462 -3.1462 -2.4133 -2.4133 -2.3701 -2.3701 -2.2633 -2.2633 -1.9316 -1.9316 1.1207 1.1207 1.2068 1.2068 1.6754 1.6754 1.7236 1.7236 2.0773 2.0773 2.1554 2.1554 4.2599 4.2599 4.3779 4.3779 8.4261 8.4261 8.6903 8.6903 8.7570 8.7570 8.7860 8.7860 10.3105 10.3105 11.0038 11.0038 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 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 = 0.2000 0.4078-0.0000 ( 5295 PWs) bands (ev): -24.6343 -24.6343 -24.6030 -24.6030 -18.5605 -18.5605 -18.5263 -18.5263 -15.1639 -15.1639 -15.1583 -15.1583 -8.8536 -8.8536 -8.7845 -8.7845 -8.3818 -8.3818 -8.2067 -8.2067 -8.1363 -8.1363 -8.0472 -8.0472 -7.9783 -7.9783 -7.9150 -7.9150 -2.9963 -2.9963 -2.9248 -2.9248 -2.3275 -2.3275 -2.0520 -2.0520 -2.0210 -2.0210 -1.7362 -1.7362 1.1054 1.1054 1.3723 1.3723 1.4839 1.4839 1.7930 1.7930 2.0861 2.0861 2.2057 2.2057 4.1285 4.1285 4.2437 4.2437 7.4641 7.4641 7.7867 7.7867 8.4603 8.4603 8.6001 8.6001 10.1914 10.1914 11.4146 11.4146 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 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 = 0.2000 0.4078 0.2002 ( 5311 PWs) bands (ev): -24.6266 -24.6266 -24.6109 -24.6109 -18.5520 -18.5520 -18.5349 -18.5349 -15.1625 -15.1625 -15.1596 -15.1596 -8.8360 -8.8360 -8.7985 -8.7985 -8.3434 -8.3434 -8.2405 -8.2405 -8.0957 -8.0957 -8.0597 -8.0597 -7.9854 -7.9854 -7.9514 -7.9514 -2.9804 -2.9804 -2.9403 -2.9403 -2.1916 -2.1916 -2.0530 -2.0530 -2.0199 -2.0199 -1.8769 -1.8769 1.1552 1.1552 1.2697 1.2697 1.6015 1.6015 1.7367 1.7367 2.1183 2.1183 2.1783 2.1783 4.1209 4.1209 4.1755 4.1755 7.5634 7.5634 7.7251 7.7251 8.5184 8.5184 8.5893 8.5893 10.6269 10.6269 11.4445 11.4445 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 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 = 0.2000-0.3928 0.0000 ( 5311 PWs) bands (ev): -24.6346 -24.6346 -24.6030 -24.6030 -18.5597 -18.5597 -18.5272 -18.5272 -15.1698 -15.1698 -15.1451 -15.1451 -8.9095 -8.9095 -8.8507 -8.8507 -8.3277 -8.3277 -8.2170 -8.2170 -8.0965 -8.0965 -8.0432 -8.0432 -7.9658 -7.9658 -7.9104 -7.9104 -2.8962 -2.8962 -2.8424 -2.8424 -2.3465 -2.3465 -2.1867 -2.1867 -2.1339 -2.1339 -1.7344 -1.7344 1.3742 1.3742 1.5169 1.5169 1.5213 1.5213 1.7963 1.7963 1.9988 1.9988 2.0572 2.0572 4.0645 4.0645 4.2818 4.2818 7.3988 7.3988 7.7021 7.7021 8.3349 8.3349 8.5326 8.5326 10.1802 10.1802 11.2666 11.2666 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 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 = 0.2000-0.3928 0.2002 ( 5318 PWs) bands (ev): -24.6267 -24.6267 -24.6110 -24.6110 -18.5516 -18.5516 -18.5353 -18.5353 -15.1636 -15.1636 -15.1512 -15.1512 -8.8853 -8.8853 -8.8555 -8.8555 -8.3147 -8.3147 -8.2491 -8.2491 -8.0815 -8.0815 -8.0433 -8.0433 -7.9765 -7.9765 -7.9216 -7.9216 -2.8849 -2.8849 -2.8576 -2.8576 -2.2523 -2.2523 -2.1943 -2.1943 -2.0858 -2.0858 -1.8642 -1.8642 1.4050 1.4050 1.4642 1.4642 1.6069 1.6069 1.7327 1.7327 2.0121 2.0121 2.0419 2.0419 4.0864 4.0864 4.1941 4.1941 7.5004 7.5004 7.6547 7.6547 8.3900 8.3900 8.4907 8.4907 10.5876 10.5876 11.3318 11.3318 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 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 = 0.2000-0.1926-0.0000 ( 5303 PWs) bands (ev): -24.6380 -24.6380 -24.6049 -24.6049 -18.5914 -18.5914 -18.5637 -18.5637 -15.1216 -15.1216 -15.0944 -15.0944 -8.8677 -8.8677 -8.6203 -8.6203 -8.2561 -8.2561 -8.2220 -8.2220 -8.0335 -8.0335 -8.0277 -8.0277 -7.9411 -7.9411 -7.8929 -7.8929 -2.8927 -2.8927 -2.8687 -2.8687 -2.7811 -2.7811 -2.6336 -2.6336 -2.4760 -2.4760 -1.7457 -1.7457 1.4632 1.4632 1.4885 1.4885 1.5749 1.5749 1.8601 1.8601 1.8659 1.8659 2.0227 2.0227 4.1314 4.1314 4.5148 4.5148 7.9461 7.9461 8.5374 8.5374 8.6347 8.6347 8.8294 8.8294 9.8983 9.8983 10.8523 10.8523 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 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 = 0.2000-0.1926 0.2002 ( 5307 PWs) bands (ev): -24.6298 -24.6298 -24.6132 -24.6132 -18.5845 -18.5845 -18.5706 -18.5706 -15.1148 -15.1148 -15.1012 -15.1012 -8.8000 -8.8000 -8.6729 -8.6729 -8.2643 -8.2643 -8.2422 -8.2422 -8.0494 -8.0494 -8.0380 -8.0380 -7.9136 -7.9136 -7.8862 -7.8862 -2.8867 -2.8867 -2.8747 -2.8747 -2.7654 -2.7654 -2.7122 -2.7122 -2.2572 -2.2572 -1.9127 -1.9127 1.4718 1.4718 1.4843 1.4843 1.6386 1.6386 1.7793 1.7793 1.9113 1.9113 1.9916 1.9916 4.2059 4.2059 4.3973 4.3973 8.1504 8.1504 8.4897 8.4897 8.6170 8.6170 8.7621 8.7621 10.1828 10.1828 10.7986 10.7986 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 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 = 0.4000 0.0150-0.0000 ( 5321 PWs) bands (ev): -24.6363 -24.6363 -24.6042 -24.6042 -18.5836 -18.5836 -18.5451 -18.5451 -15.1414 -15.1414 -15.1279 -15.1279 -8.7824 -8.7824 -8.5843 -8.5843 -8.3250 -8.3250 -8.2458 -8.2458 -8.1099 -8.1099 -8.0290 -8.0290 -7.9894 -7.9894 -7.9235 -7.9235 -3.2840 -3.2840 -3.1901 -3.1901 -2.3586 -2.3586 -2.1297 -2.1297 -2.0734 -2.0734 -1.7756 -1.7756 1.3139 1.3139 1.4600 1.4600 1.4991 1.4991 1.8112 1.8112 1.8236 1.8236 2.0276 2.0276 4.2149 4.2149 4.3742 4.3742 7.4872 7.4872 7.9267 7.9267 8.9699 8.9699 9.2141 9.2141 10.6124 10.6124 11.0856 11.0856 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 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 = 0.4000 0.0150 0.2002 ( 5306 PWs) bands (ev): -24.6283 -24.6283 -24.6122 -24.6122 -18.5740 -18.5740 -18.5548 -18.5548 -15.1380 -15.1380 -15.1312 -15.1312 -8.7311 -8.7311 -8.6313 -8.6313 -8.3047 -8.3047 -8.2590 -8.2590 -8.0812 -8.0812 -8.0362 -8.0362 -7.9956 -7.9956 -7.9576 -7.9576 -3.2615 -3.2615 -3.2140 -3.2140 -2.2334 -2.2334 -2.1120 -2.1120 -2.0843 -2.0843 -1.9072 -1.9072 1.3360 1.3360 1.3887 1.3887 1.6085 1.6085 1.7339 1.7339 1.8904 1.8904 1.9836 1.9836 4.2196 4.2196 4.2983 4.2983 7.6239 7.6239 7.8433 7.8433 9.0813 9.0813 9.1909 9.1909 10.8369 10.8369 11.2288 11.2288 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 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 = 0.4000 0.2152-0.0000 ( 5295 PWs) bands (ev): -24.6343 -24.6343 -24.6030 -24.6030 -18.5605 -18.5605 -18.5263 -18.5263 -15.1639 -15.1639 -15.1583 -15.1583 -8.8536 -8.8536 -8.7845 -8.7845 -8.3818 -8.3818 -8.2067 -8.2067 -8.1363 -8.1363 -8.0472 -8.0472 -7.9783 -7.9783 -7.9150 -7.9150 -2.9963 -2.9963 -2.9248 -2.9248 -2.3275 -2.3275 -2.0520 -2.0520 -2.0210 -2.0210 -1.7362 -1.7362 1.1054 1.1054 1.3723 1.3723 1.4839 1.4839 1.7930 1.7930 2.0861 2.0861 2.2057 2.2057 4.1285 4.1285 4.2437 4.2437 7.4641 7.4641 7.7867 7.7867 8.4603 8.4603 8.6001 8.6001 10.1914 10.1914 11.4146 11.4146 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 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 = 0.4000 0.2152 0.2002 ( 5311 PWs) bands (ev): -24.6266 -24.6266 -24.6109 -24.6109 -18.5520 -18.5520 -18.5349 -18.5349 -15.1625 -15.1625 -15.1596 -15.1596 -8.8360 -8.8360 -8.7985 -8.7985 -8.3434 -8.3434 -8.2405 -8.2405 -8.0957 -8.0957 -8.0597 -8.0597 -7.9854 -7.9854 -7.9514 -7.9514 -2.9803 -2.9803 -2.9403 -2.9403 -2.1916 -2.1916 -2.0530 -2.0530 -2.0199 -2.0199 -1.8769 -1.8769 1.1552 1.1552 1.2697 1.2697 1.6015 1.6015 1.7367 1.7367 2.1183 2.1183 2.1783 2.1783 4.1209 4.1209 4.1755 4.1755 7.5634 7.5634 7.7251 7.7251 8.5184 8.5184 8.5893 8.5893 10.6269 10.6269 11.4445 11.4445 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 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 = 0.4000 0.4153-0.0000 ( 5296 PWs) bands (ev): -24.6313 -24.6313 -24.6011 -24.6011 -18.5210 -18.5210 -18.4965 -18.4965 -15.2167 -15.2167 -15.1862 -15.1862 -9.1222 -9.1222 -8.9703 -8.9703 -8.4343 -8.4343 -8.2023 -8.2023 -8.1629 -8.1629 -8.0752 -8.0752 -7.9485 -7.9485 -7.8639 -7.8639 -2.5088 -2.5088 -2.4739 -2.4739 -2.2945 -2.2945 -2.0766 -2.0766 -1.9447 -1.9447 -1.6689 -1.6689 1.2510 1.2510 1.4859 1.4859 1.5289 1.5289 1.7580 1.7580 2.2530 2.2530 2.2732 2.2732 3.9625 3.9625 4.0726 4.0726 7.2705 7.2705 7.4610 7.4610 7.5119 7.5119 7.5219 7.5219 9.8970 9.8970 11.7621 11.7621 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 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 = 0.4000 0.4153 0.2002 ( 5310 PWs) bands (ev): -24.6238 -24.6238 -24.6087 -24.6087 -18.5149 -18.5149 -18.5026 -18.5026 -15.2091 -15.2091 -15.1939 -15.1939 -9.0923 -9.0923 -9.0177 -9.0177 -8.3636 -8.3636 -8.2405 -8.2405 -8.1132 -8.1132 -8.0476 -8.0476 -7.9934 -7.9934 -7.9196 -7.9196 -2.5074 -2.5074 -2.4771 -2.4771 -2.1573 -2.1573 -2.0515 -2.0515 -1.9593 -1.9593 -1.8142 -1.8142 1.3096 1.3096 1.4239 1.4239 1.5892 1.5892 1.7004 1.7004 2.2579 2.2579 2.2707 2.2707 3.9560 3.9560 4.0060 4.0060 7.3297 7.3297 7.4297 7.4297 7.5201 7.5201 7.5304 7.5304 10.4552 10.4552 11.5697 11.5697 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 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 = 0.4000-0.3853-0.0000 ( 5311 PWs) bands (ev): -24.6315 -24.6315 -24.6012 -24.6012 -18.5208 -18.5208 -18.4968 -18.4968 -15.2217 -15.2217 -15.1766 -15.1766 -9.1502 -9.1502 -9.0013 -9.0013 -8.4050 -8.4050 -8.2067 -8.2067 -8.1499 -8.1499 -8.0738 -8.0738 -7.9459 -7.9459 -7.8569 -7.8569 -2.3721 -2.3721 -2.3630 -2.3630 -2.3043 -2.3043 -2.2379 -2.2379 -2.0703 -2.0703 -1.6683 -1.6683 1.4137 1.4137 1.5140 1.5140 1.6230 1.6230 1.7532 1.7532 2.1434 2.1434 2.2396 2.2396 3.9255 3.9255 4.0944 4.0944 7.2586 7.2586 7.3134 7.3134 7.4851 7.4851 7.5208 7.5208 9.8987 9.8987 11.6901 11.6901 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 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 = 0.4000-0.3853 0.2002 ( 5335 PWs) bands (ev): -24.6240 -24.6240 -24.6088 -24.6088 -18.5148 -18.5148 -18.5028 -18.5028 -15.2105 -15.2105 -15.1880 -15.1880 -9.1167 -9.1167 -9.0423 -9.0423 -8.3522 -8.3522 -8.2428 -8.2428 -8.1081 -8.1081 -8.0400 -8.0400 -7.9932 -7.9932 -7.9027 -7.9027 -2.3670 -2.3670 -2.3626 -2.3626 -2.2391 -2.2391 -2.2005 -2.2005 -2.0367 -2.0367 -1.8061 -1.8061 1.4666 1.4666 1.5677 1.5677 1.5720 1.5720 1.6878 1.6878 2.1689 2.1689 2.2172 2.2172 3.9352 3.9352 4.0166 4.0166 7.3226 7.3226 7.3770 7.3770 7.4374 7.4374 7.4822 7.4822 10.4420 10.4420 11.4977 11.4977 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 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 = 0.4000-0.1851-0.0000 ( 5311 PWs) bands (ev): -24.6346 -24.6346 -24.6030 -24.6030 -18.5597 -18.5597 -18.5272 -18.5272 -15.1698 -15.1698 -15.1451 -15.1451 -8.9095 -8.9095 -8.8507 -8.8507 -8.3277 -8.3277 -8.2170 -8.2170 -8.0965 -8.0965 -8.0432 -8.0432 -7.9658 -7.9658 -7.9104 -7.9104 -2.8962 -2.8962 -2.8424 -2.8424 -2.3465 -2.3465 -2.1867 -2.1867 -2.1339 -2.1339 -1.7344 -1.7344 1.3742 1.3742 1.5169 1.5169 1.5213 1.5213 1.7963 1.7963 1.9988 1.9988 2.0572 2.0572 4.0645 4.0645 4.2818 4.2818 7.3988 7.3988 7.7021 7.7021 8.3349 8.3349 8.5326 8.5326 10.1802 10.1802 11.2666 11.2666 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 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 = 0.4000-0.1851 0.2002 ( 5318 PWs) bands (ev): -24.6267 -24.6267 -24.6110 -24.6110 -18.5516 -18.5516 -18.5353 -18.5353 -15.1636 -15.1636 -15.1512 -15.1512 -8.8853 -8.8853 -8.8555 -8.8555 -8.3147 -8.3147 -8.2491 -8.2491 -8.0815 -8.0815 -8.0433 -8.0433 -7.9765 -7.9765 -7.9216 -7.9216 -2.8849 -2.8849 -2.8576 -2.8576 -2.2523 -2.2523 -2.1944 -2.1944 -2.0858 -2.0858 -1.8642 -1.8642 1.4050 1.4050 1.4642 1.4642 1.6069 1.6069 1.7327 1.7327 2.0121 2.0121 2.0419 2.0419 4.0864 4.0864 4.1941 4.1941 7.5004 7.5004 7.6547 7.6547 8.3901 8.3901 8.4908 8.4908 10.5876 10.5876 11.3318 11.3318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0926 ev ! total energy = -316.19968011 Ry Harris-Foulkes estimate = -316.19968011 Ry estimated scf accuracy < 6.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -117.06164386 Ry hartree contribution = 83.58995981 Ry xc contribution = -74.15681022 Ry ewald contribution = -208.57118583 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KClO2.save init_run : 1.57s CPU 1.81s WALL ( 1 calls) electrons : 56.53s CPU 58.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.32s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 47.86s CPU 49.21s WALL ( 12 calls) sum_band : 7.34s CPU 7.44s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.28s CPU 1.32s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 650 calls) cegterg : 45.69s CPU 46.19s WALL ( 312 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.50s WALL ( 312 calls) addusdens : 0.98s CPU 0.98s WALL ( 12 calls) Called by *egterg: h_psi : 25.40s CPU 25.68s WALL ( 1429 calls) s_psi : 3.89s CPU 3.93s WALL ( 1429 calls) g_psi : 0.06s CPU 0.07s WALL ( 1091 calls) cdiaghg : 12.14s CPU 12.33s WALL ( 1403 calls) cegterg:over : 1.75s CPU 1.74s WALL ( 1091 calls) cegterg:upda : 1.54s CPU 1.50s WALL ( 1091 calls) cegterg:last : 0.48s CPU 0.47s WALL ( 312 calls) cdiaghg:chol : 0.69s CPU 0.72s WALL ( 1403 calls) cdiaghg:inve : 0.48s CPU 0.48s WALL ( 1403 calls) cdiaghg:para : 0.72s CPU 0.82s WALL ( 2806 calls) Called by h_psi: h_psi:vloc : 20.28s CPU 20.67s WALL ( 1429 calls) h_psi:vnl : 4.96s CPU 4.90s WALL ( 1429 calls) add_vuspsi : 2.60s CPU 2.54s WALL ( 1429 calls) General routines calbec : 3.16s CPU 3.17s WALL ( 1741 calls) fft : 0.11s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 22.09s CPU 22.55s WALL ( 281756 calls) interpolate : 0.05s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 8.61s CPU 8.69s WALL ( 282243 calls) PWSCF : 1m 1.74s CPU 1m 6.32s WALL This run was terminated on: 17: 4:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=