Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:14:34 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 44 44 12 2464 2464 356 Max 45 45 13 2473 2473 365 Sum 1617 1617 437 88977 88977 12927 bravais-lattice index = 14 lattice parameter (alat) = 8.0034 a.u. unit-cell volume = 922.0429 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.003368 celldm(2)= 1.000000 celldm(3)= 1.798593 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.798593 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.555990 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 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 0.1853301), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1853301), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1853301), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1853301), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1853301), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1853301), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1853301), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1853301), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1853301), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1853301), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1853301), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1853301), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1853301), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1853301), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1853301), wk = 0.0266667 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 = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -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 = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 88977 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 654, 70) NL pseudopotentials 1.02 Mb ( 327, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2473) G-vector shells 0.01 Mb ( 1147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 654, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 204, 2, 70) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 57.96097, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 12.1 secs total energy = -554.79419061 Ry Harris-Foulkes estimate = -555.61445986 Ry estimated scf accuracy < 1.05662999 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.8 secs total energy = -552.91620424 Ry Harris-Foulkes estimate = -557.24354443 Ry estimated scf accuracy < 23.25718421 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 5.1 total cpu time spent up to now is 28.3 secs total energy = -554.74672354 Ry Harris-Foulkes estimate = -555.67898675 Ry estimated scf accuracy < 6.69786654 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.3 total cpu time spent up to now is 35.3 secs total energy = -555.34813387 Ry Harris-Foulkes estimate = -555.37273813 Ry estimated scf accuracy < 0.08255662 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.2 total cpu time spent up to now is 42.2 secs total energy = -555.35485440 Ry Harris-Foulkes estimate = -555.35905004 Ry estimated scf accuracy < 0.02641991 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 1.2 total cpu time spent up to now is 47.3 secs total energy = -555.35374971 Ry Harris-Foulkes estimate = -555.35602506 Ry estimated scf accuracy < 0.01438393 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 2.1 total cpu time spent up to now is 52.8 secs total energy = -555.35426329 Ry Harris-Foulkes estimate = -555.35466786 Ry estimated scf accuracy < 0.00252777 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 3.8 total cpu time spent up to now is 59.6 secs total energy = -555.35460693 Ry Harris-Foulkes estimate = -555.35461293 Ry estimated scf accuracy < 0.00008705 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.0 total cpu time spent up to now is 66.4 secs total energy = -555.35463012 Ry Harris-Foulkes estimate = -555.35463289 Ry estimated scf accuracy < 0.00000827 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.2 total cpu time spent up to now is 72.6 secs total energy = -555.35463146 Ry Harris-Foulkes estimate = -555.35463136 Ry estimated scf accuracy < 0.00000076 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.2 total cpu time spent up to now is 79.4 secs total energy = -555.35463167 Ry Harris-Foulkes estimate = -555.35463165 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 4.1 total cpu time spent up to now is 87.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11173 PWs) bands (ev): -70.6005 -70.6005 -70.5992 -70.5992 -40.3923 -40.3923 -40.3565 -40.3565 -39.2675 -39.2675 -39.2105 -39.2105 -39.0733 -39.0733 -39.0678 -39.0678 -23.2801 -23.2801 -23.2231 -23.2231 -7.0338 -7.0338 -6.8726 -6.8726 -6.7838 -6.7838 -6.7626 -6.7626 -6.6167 -6.6167 -6.5944 -6.5944 -2.7994 -2.7994 -1.8716 -1.8716 3.8359 3.8359 4.6520 4.6520 5.1183 5.1183 5.1229 5.1229 5.6430 5.6430 5.6544 5.6544 6.2420 6.2420 7.4110 7.4110 7.7094 7.7094 8.0778 8.0778 8.2468 8.2468 8.2825 8.2825 8.5146 8.5146 8.6539 8.6539 9.1010 9.1010 9.9287 9.9287 9.9330 9.9330 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 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 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 0.1853 ( 11141 PWs) bands (ev): -70.5998 -70.5998 -70.5971 -70.5971 -40.3923 -40.3923 -40.3565 -40.3565 -39.2675 -39.2675 -39.2105 -39.2105 -39.0732 -39.0732 -39.0678 -39.0678 -23.2799 -23.2799 -23.2232 -23.2232 -7.0299 -7.0299 -6.8800 -6.8800 -6.7761 -6.7761 -6.7628 -6.7628 -6.6287 -6.6287 -6.5942 -6.5942 -2.7176 -2.7176 -1.9402 -1.9402 3.9252 3.9252 4.4047 4.4047 5.1373 5.1373 5.1420 5.1420 5.6252 5.6252 5.6362 5.6362 6.2343 6.2343 7.4640 7.4640 7.7546 7.7546 8.0836 8.0836 8.1675 8.1675 8.2386 8.2386 8.2745 8.2745 8.6514 8.6514 9.9331 9.9331 9.9342 9.9342 10.1172 10.1172 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 0.7252 0.7252 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 11171 PWs) bands (ev): -70.6016 -70.6016 -70.5982 -70.5982 -40.3889 -40.3889 -40.3600 -40.3600 -39.2622 -39.2622 -39.2162 -39.2162 -39.0729 -39.0729 -39.0684 -39.0684 -23.2725 -23.2725 -23.2264 -23.2264 -7.0445 -7.0445 -6.9330 -6.9330 -6.7753 -6.7753 -6.7565 -6.7565 -6.6324 -6.6324 -6.6011 -6.6011 -2.6093 -2.6093 -1.8402 -1.8402 4.0718 4.0718 4.6594 4.6594 4.8045 4.8045 5.1349 5.1349 5.2489 5.2489 5.5571 5.5571 6.3837 6.3837 7.4204 7.4204 7.6868 7.6868 7.7996 7.7996 7.8809 7.8809 7.9862 7.9862 8.7867 8.7867 8.8267 8.8267 8.8696 8.8696 9.7518 9.7518 10.1552 10.1552 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 0.9974 0.9974 0.0882 0.0882 0.0002 0.0002 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 0.2000 0.1853 ( 11155 PWs) bands (ev): -70.6013 -70.6013 -70.5972 -70.5972 -40.3889 -40.3889 -40.3600 -40.3600 -39.2622 -39.2622 -39.2161 -39.2161 -39.0728 -39.0728 -39.0684 -39.0684 -23.2724 -23.2724 -23.2265 -23.2265 -7.0446 -7.0446 -6.9386 -6.9386 -6.7757 -6.7757 -6.7516 -6.7516 -6.6320 -6.6320 -6.6051 -6.6051 -2.5472 -2.5472 -1.8859 -1.8859 4.0683 4.0683 4.3860 4.3860 4.9506 4.9506 5.1506 5.1506 5.2470 5.2470 5.5409 5.5409 6.3892 6.3892 7.4540 7.4540 7.6891 7.6891 7.8377 7.8377 7.8876 7.8876 7.9882 7.9882 8.5418 8.5418 8.8313 8.8313 9.1215 9.1215 9.7447 9.7447 10.2958 10.2958 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 0.9969 0.9969 0.0059 0.0059 0.0001 0.0001 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 0.4000-0.0000 ( 11162 PWs) bands (ev): -70.6000 -70.6000 -70.5995 -70.5995 -40.3801 -40.3801 -40.3690 -40.3690 -39.2483 -39.2483 -39.2306 -39.2306 -39.0716 -39.0716 -39.0699 -39.0699 -23.2548 -23.2548 -23.2372 -23.2372 -7.0683 -7.0683 -7.0280 -7.0280 -6.7723 -6.7723 -6.7420 -6.7420 -6.6442 -6.6442 -6.6090 -6.6090 -2.1906 -2.1906 -1.8821 -1.8821 4.0508 4.0508 4.1185 4.1185 4.9578 4.9578 5.2062 5.2062 5.3021 5.3021 5.3665 5.3665 6.8246 6.8246 7.2081 7.2081 7.3871 7.3871 7.4380 7.4380 7.5855 7.5855 7.5987 7.5987 8.4879 8.4879 8.6642 8.6642 9.1331 9.1331 9.4167 9.4167 10.8528 10.8528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1853 ( 11142 PWs) bands (ev): -70.5996 -70.5996 -70.5980 -70.5980 -40.3800 -40.3800 -40.3690 -40.3690 -39.2482 -39.2482 -39.2306 -39.2306 -39.0715 -39.0715 -39.0699 -39.0699 -23.2548 -23.2548 -23.2372 -23.2372 -7.0724 -7.0724 -7.0318 -7.0318 -6.7722 -6.7722 -6.7423 -6.7423 -6.6386 -6.6386 -6.6083 -6.6083 -2.1634 -2.1634 -1.8870 -1.8870 3.9467 3.9467 3.9588 3.9588 5.1134 5.1134 5.2156 5.2156 5.3063 5.3063 5.3593 5.3593 6.8296 6.8296 7.2708 7.2708 7.4105 7.4105 7.4494 7.4494 7.5476 7.5476 7.5830 7.5830 8.7166 8.7166 8.9639 8.9639 9.0854 9.0854 9.3833 9.3833 10.0404 10.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 11146 PWs) bands (ev): -70.6013 -70.6013 -70.5963 -70.5963 -40.3863 -40.3863 -40.3629 -40.3629 -39.2580 -39.2580 -39.2209 -39.2209 -39.0722 -39.0722 -39.0686 -39.0686 -23.2660 -23.2660 -23.2287 -23.2287 -7.0447 -7.0447 -6.9604 -6.9604 -6.8140 -6.8140 -6.7363 -6.7363 -6.6577 -6.6577 -6.5952 -6.5952 -2.4505 -2.4505 -1.8112 -1.8112 4.1295 4.1295 4.7167 4.7167 4.7495 4.7495 4.8745 4.8745 5.2061 5.2061 5.5348 5.5348 6.4713 6.4713 7.3895 7.3895 7.4714 7.4714 7.5974 7.5974 7.7637 7.7637 7.8709 7.8709 8.7989 8.7989 8.8553 8.8553 8.9199 8.9199 8.9908 8.9908 10.5214 10.5214 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 0.5743 0.5743 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1853 ( 11137 PWs) bands (ev): -70.6009 -70.6009 -70.5961 -70.5961 -40.3863 -40.3863 -40.3629 -40.3629 -39.2580 -39.2580 -39.2209 -39.2209 -39.0722 -39.0722 -39.0686 -39.0686 -23.2659 -23.2659 -23.2287 -23.2287 -7.0450 -7.0450 -6.9649 -6.9649 -6.8165 -6.8165 -6.7327 -6.7327 -6.6547 -6.6547 -6.5981 -6.5981 -2.3992 -2.3992 -1.8449 -1.8449 4.0615 4.0615 4.5587 4.5587 4.7346 4.7346 4.9387 4.9387 5.2242 5.2242 5.5469 5.5469 6.4785 6.4785 7.4746 7.4746 7.4935 7.4935 7.6126 7.6126 7.7662 7.7662 7.8674 7.8674 8.6250 8.6250 8.8438 8.8438 8.8902 8.8902 9.2897 9.2897 10.3356 10.3356 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 0.5296 0.5296 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 11158 PWs) bands (ev): -70.6003 -70.6003 -70.5988 -70.5988 -40.3793 -40.3793 -40.3703 -40.3703 -39.2470 -39.2470 -39.2328 -39.2328 -39.0709 -39.0709 -39.0695 -39.0695 -23.2510 -23.2510 -23.2368 -23.2368 -7.0609 -7.0609 -7.0269 -7.0269 -6.8163 -6.8163 -6.7229 -6.7229 -6.6784 -6.6784 -6.6045 -6.6045 -2.0989 -2.0989 -1.8419 -1.8419 3.9135 3.9135 4.0567 4.0567 5.1302 5.1302 5.1993 5.1993 5.2457 5.2457 5.4513 5.4513 6.7335 6.7335 6.9488 6.9488 7.3346 7.3346 7.3749 7.3749 7.5588 7.5588 7.7136 7.7136 8.3778 8.3778 8.4461 8.4461 9.0171 9.0171 9.0769 9.0769 10.5995 10.5995 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1853 ( 11136 PWs) bands (ev): -70.5991 -70.5991 -70.5981 -70.5981 -40.3793 -40.3793 -40.3703 -40.3703 -39.2470 -39.2470 -39.2328 -39.2328 -39.0709 -39.0709 -39.0694 -39.0694 -23.2510 -23.2510 -23.2368 -23.2368 -7.0625 -7.0625 -7.0289 -7.0289 -6.8179 -6.8179 -6.7246 -6.7246 -6.6742 -6.6742 -6.6036 -6.6036 -2.0727 -2.0727 -1.8469 -1.8469 3.8314 3.8314 3.9757 3.9757 5.0600 5.0600 5.2161 5.2161 5.2934 5.2934 5.4828 5.4828 6.7499 6.7499 7.0326 7.0326 7.3537 7.3537 7.3777 7.3777 7.5659 7.5659 7.7083 7.7083 8.4589 8.4589 8.5215 8.5215 9.0168 9.0168 9.1574 9.1574 10.2195 10.2195 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 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 11090 PWs) bands (ev): -70.5981 -70.5981 -70.5952 -70.5952 -40.3769 -40.3769 -40.3736 -40.3736 -39.2432 -39.2432 -39.2380 -39.2380 -39.0695 -39.0695 -39.0689 -39.0689 -23.2432 -23.2432 -23.2378 -23.2378 -7.0658 -7.0658 -7.0478 -7.0478 -6.8141 -6.8141 -6.7333 -6.7333 -6.6918 -6.6918 -6.6286 -6.6286 -1.9082 -1.9082 -1.8048 -1.8048 3.6727 3.6727 3.7492 3.7492 5.2763 5.2763 5.3161 5.3161 5.5012 5.5012 5.6057 5.6057 6.7346 6.7346 6.7844 6.7844 7.0198 7.0198 7.0755 7.0755 7.6322 7.6322 7.8855 7.8855 7.9520 7.9520 8.1428 8.1428 8.8726 8.8726 8.9295 8.9295 10.3748 10.3748 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1853 ( 11120 PWs) bands (ev): -70.5982 -70.5982 -70.5977 -70.5977 -40.3770 -40.3770 -40.3735 -40.3735 -39.2433 -39.2433 -39.2379 -39.2379 -39.0696 -39.0696 -39.0690 -39.0690 -23.2432 -23.2432 -23.2378 -23.2378 -7.0651 -7.0651 -7.0469 -7.0469 -6.8165 -6.8165 -6.7329 -6.7329 -6.6934 -6.6934 -6.6289 -6.6289 -1.8914 -1.8914 -1.8035 -1.8035 3.6305 3.6305 3.7331 3.7331 5.1994 5.1994 5.3359 5.3359 5.4727 5.4727 5.5401 5.5401 6.7535 6.7535 6.8879 6.8879 7.0150 7.0150 7.0928 7.0928 7.6352 7.6352 7.8859 7.8859 7.9674 7.9674 8.1295 8.1295 8.8794 8.8794 8.9426 8.9426 10.4748 10.4748 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 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.1853 ( 11155 PWs) bands (ev): -70.6013 -70.6013 -70.5972 -70.5972 -40.3889 -40.3889 -40.3600 -40.3600 -39.2622 -39.2622 -39.2161 -39.2161 -39.0728 -39.0728 -39.0684 -39.0684 -23.2724 -23.2724 -23.2265 -23.2265 -7.0446 -7.0446 -6.9386 -6.9386 -6.7757 -6.7757 -6.7516 -6.7516 -6.6320 -6.6320 -6.6051 -6.6051 -2.5472 -2.5472 -1.8859 -1.8859 4.0683 4.0683 4.3860 4.3860 4.9506 4.9506 5.1506 5.1506 5.2470 5.2470 5.5409 5.5409 6.3892 6.3892 7.4540 7.4540 7.6891 7.6891 7.8377 7.8377 7.8876 7.8876 7.9882 7.9882 8.5418 8.5418 8.8313 8.8313 9.1215 9.1215 9.7447 9.7447 10.2958 10.2958 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 0.9969 0.9969 0.0058 0.0058 0.0001 0.0001 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 = 0.0000-0.4000 0.1853 ( 11142 PWs) bands (ev): -70.5996 -70.5996 -70.5980 -70.5980 -40.3800 -40.3800 -40.3690 -40.3690 -39.2482 -39.2482 -39.2306 -39.2306 -39.0715 -39.0715 -39.0699 -39.0699 -23.2548 -23.2548 -23.2372 -23.2372 -7.0724 -7.0724 -7.0318 -7.0318 -6.7722 -6.7722 -6.7423 -6.7423 -6.6386 -6.6386 -6.6083 -6.6083 -2.1634 -2.1634 -1.8870 -1.8870 3.9467 3.9467 3.9588 3.9588 5.1134 5.1134 5.2156 5.2156 5.3063 5.3063 5.3593 5.3593 6.8296 6.8296 7.2708 7.2708 7.4105 7.4105 7.4494 7.4494 7.5476 7.5476 7.5830 7.5830 8.7166 8.7166 8.9639 8.9639 9.0854 9.0854 9.3833 9.3833 10.0403 10.0403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.0000 ( 11146 PWs) bands (ev): -70.6013 -70.6013 -70.5963 -70.5963 -40.3863 -40.3863 -40.3629 -40.3629 -39.2580 -39.2580 -39.2209 -39.2209 -39.0722 -39.0722 -39.0686 -39.0686 -23.2660 -23.2660 -23.2287 -23.2287 -7.0447 -7.0447 -6.9604 -6.9604 -6.8140 -6.8140 -6.7363 -6.7363 -6.6577 -6.6577 -6.5952 -6.5952 -2.4505 -2.4505 -1.8112 -1.8112 4.1295 4.1295 4.7167 4.7167 4.7495 4.7495 4.8745 4.8745 5.2061 5.2061 5.5348 5.5348 6.4713 6.4713 7.3895 7.3895 7.4714 7.4714 7.5974 7.5974 7.7637 7.7637 7.8709 7.8709 8.7989 8.7989 8.8553 8.8553 8.9199 8.9199 8.9907 8.9907 10.5214 10.5214 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 0.5744 0.5744 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.1853 ( 11137 PWs) bands (ev): -70.6009 -70.6009 -70.5961 -70.5961 -40.3863 -40.3863 -40.3629 -40.3629 -39.2580 -39.2580 -39.2209 -39.2209 -39.0722 -39.0722 -39.0686 -39.0686 -23.2659 -23.2659 -23.2287 -23.2287 -7.0450 -7.0450 -6.9649 -6.9649 -6.8165 -6.8165 -6.7327 -6.7327 -6.6547 -6.6547 -6.5981 -6.5981 -2.3992 -2.3992 -1.8449 -1.8449 4.0615 4.0615 4.5587 4.5587 4.7346 4.7346 4.9387 4.9387 5.2242 5.2242 5.5469 5.5469 6.4785 6.4785 7.4746 7.4746 7.4935 7.4935 7.6126 7.6126 7.7662 7.7662 7.8675 7.8675 8.6250 8.6250 8.8438 8.8438 8.8902 8.8902 9.2897 9.2897 10.3356 10.3356 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 0.5297 0.5297 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.1853 ( 11137 PWs) bands (ev): -70.6009 -70.6009 -70.5961 -70.5961 -40.3863 -40.3863 -40.3629 -40.3629 -39.2580 -39.2580 -39.2209 -39.2209 -39.0722 -39.0722 -39.0686 -39.0686 -23.2659 -23.2659 -23.2287 -23.2287 -7.0450 -7.0450 -6.9649 -6.9649 -6.8165 -6.8165 -6.7327 -6.7327 -6.6547 -6.6547 -6.5981 -6.5981 -2.3992 -2.3992 -1.8449 -1.8449 4.0615 4.0615 4.5587 4.5587 4.7346 4.7346 4.9387 4.9387 5.2242 5.2242 5.5469 5.5469 6.4785 6.4785 7.4746 7.4746 7.4935 7.4935 7.6126 7.6126 7.7662 7.7662 7.8675 7.8675 8.6250 8.6250 8.8438 8.8438 8.8902 8.8902 9.2897 9.2897 10.3356 10.3356 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 0.5297 0.5297 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 11158 PWs) bands (ev): -70.6003 -70.6003 -70.5988 -70.5988 -40.3793 -40.3793 -40.3703 -40.3703 -39.2470 -39.2470 -39.2328 -39.2328 -39.0709 -39.0709 -39.0695 -39.0695 -23.2510 -23.2510 -23.2368 -23.2368 -7.0609 -7.0609 -7.0269 -7.0269 -6.8163 -6.8163 -6.7229 -6.7229 -6.6784 -6.6784 -6.6045 -6.6045 -2.0989 -2.0989 -1.8419 -1.8419 3.9136 3.9136 4.0567 4.0567 5.1302 5.1302 5.1993 5.1993 5.2457 5.2457 5.4514 5.4514 6.7335 6.7335 6.9488 6.9488 7.3346 7.3346 7.3749 7.3749 7.5588 7.5588 7.7136 7.7136 8.3778 8.3778 8.4461 8.4461 9.0171 9.0171 9.0769 9.0769 10.5995 10.5995 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4000 0.1853 ( 11136 PWs) bands (ev): -70.5991 -70.5991 -70.5981 -70.5981 -40.3793 -40.3793 -40.3703 -40.3703 -39.2470 -39.2470 -39.2328 -39.2328 -39.0709 -39.0709 -39.0694 -39.0694 -23.2510 -23.2510 -23.2368 -23.2368 -7.0625 -7.0625 -7.0289 -7.0289 -6.8179 -6.8179 -6.7246 -6.7246 -6.6742 -6.6742 -6.6036 -6.6036 -2.0727 -2.0727 -1.8469 -1.8469 3.8314 3.8314 3.9757 3.9757 5.0600 5.0600 5.2161 5.2161 5.2934 5.2934 5.4828 5.4828 6.7499 6.7499 7.0326 7.0326 7.3537 7.3537 7.3776 7.3776 7.5659 7.5659 7.7083 7.7083 8.4589 8.4589 8.5215 8.5215 9.0168 9.0168 9.1574 9.1574 10.2195 10.2195 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 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1853 ( 11136 PWs) bands (ev): -70.5991 -70.5991 -70.5981 -70.5981 -40.3793 -40.3793 -40.3703 -40.3703 -39.2470 -39.2470 -39.2328 -39.2328 -39.0708 -39.0708 -39.0694 -39.0694 -23.2510 -23.2510 -23.2368 -23.2368 -7.0625 -7.0625 -7.0289 -7.0289 -6.8179 -6.8179 -6.7246 -6.7246 -6.6742 -6.6742 -6.6036 -6.6036 -2.0727 -2.0727 -1.8469 -1.8469 3.8314 3.8314 3.9757 3.9757 5.0600 5.0600 5.2161 5.2161 5.2934 5.2934 5.4829 5.4829 6.7499 6.7499 7.0326 7.0326 7.3537 7.3537 7.3776 7.3776 7.5659 7.5659 7.7083 7.7083 8.4589 8.4589 8.5215 8.5215 9.0168 9.0168 9.1574 9.1574 10.2195 10.2195 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 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1853 ( 11136 PWs) bands (ev): -70.5991 -70.5991 -70.5981 -70.5981 -40.3793 -40.3793 -40.3703 -40.3703 -39.2470 -39.2470 -39.2328 -39.2328 -39.0708 -39.0708 -39.0694 -39.0694 -23.2510 -23.2510 -23.2368 -23.2368 -7.0625 -7.0625 -7.0289 -7.0289 -6.8179 -6.8179 -6.7246 -6.7246 -6.6742 -6.6742 -6.6036 -6.6036 -2.0727 -2.0727 -1.8469 -1.8469 3.8314 3.8314 3.9757 3.9757 5.0600 5.0600 5.2161 5.2161 5.2934 5.2934 5.4829 5.4829 6.7499 6.7499 7.0326 7.0326 7.3537 7.3537 7.3777 7.3777 7.5659 7.5659 7.7084 7.7084 8.4589 8.4589 8.5215 8.5215 9.0168 9.0168 9.1574 9.1574 10.2195 10.2195 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 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000-0.0000 ( 11090 PWs) bands (ev): -70.5981 -70.5981 -70.5952 -70.5952 -40.3769 -40.3769 -40.3735 -40.3735 -39.2433 -39.2433 -39.2379 -39.2379 -39.0695 -39.0695 -39.0689 -39.0689 -23.2432 -23.2432 -23.2378 -23.2378 -7.0658 -7.0658 -7.0478 -7.0478 -6.8141 -6.8141 -6.7333 -6.7333 -6.6918 -6.6918 -6.6286 -6.6286 -1.9082 -1.9082 -1.8048 -1.8048 3.6727 3.6727 3.7492 3.7492 5.2763 5.2763 5.3161 5.3161 5.5012 5.5012 5.6057 5.6057 6.7346 6.7346 6.7844 6.7844 7.0198 7.0198 7.0755 7.0755 7.6322 7.6322 7.8855 7.8855 7.9520 7.9520 8.1427 8.1427 8.8726 8.8726 8.9295 8.9295 10.3748 10.3748 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.1853 ( 11120 PWs) bands (ev): -70.5982 -70.5982 -70.5977 -70.5977 -40.3770 -40.3770 -40.3735 -40.3735 -39.2433 -39.2433 -39.2379 -39.2379 -39.0695 -39.0695 -39.0690 -39.0690 -23.2432 -23.2432 -23.2378 -23.2378 -7.0651 -7.0651 -7.0469 -7.0469 -6.8165 -6.8165 -6.7329 -6.7329 -6.6934 -6.6934 -6.6289 -6.6289 -1.8914 -1.8914 -1.8035 -1.8035 3.6305 3.6305 3.7331 3.7331 5.1994 5.1994 5.3359 5.3359 5.4727 5.4727 5.5401 5.5401 6.7535 6.7535 6.8879 6.8879 7.0150 7.0150 7.0928 7.0928 7.6352 7.6352 7.8859 7.8859 7.9674 7.9674 8.1294 8.1294 8.8794 8.8794 8.9427 8.9427 10.4748 10.4748 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 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.1853 ( 11120 PWs) bands (ev): -70.5982 -70.5982 -70.5977 -70.5977 -40.3770 -40.3770 -40.3735 -40.3735 -39.2433 -39.2433 -39.2379 -39.2379 -39.0695 -39.0695 -39.0690 -39.0690 -23.2432 -23.2432 -23.2378 -23.2378 -7.0651 -7.0651 -7.0469 -7.0469 -6.8165 -6.8165 -6.7329 -6.7329 -6.6934 -6.6934 -6.6289 -6.6289 -1.8914 -1.8914 -1.8035 -1.8035 3.6305 3.6305 3.7331 3.7331 5.1994 5.1994 5.3359 5.3359 5.4727 5.4727 5.5401 5.5401 6.7535 6.7535 6.8879 6.8879 7.0150 7.0150 7.0928 7.0928 7.6352 7.6352 7.8859 7.8859 7.9674 7.9674 8.1294 8.1294 8.8794 8.8794 8.9427 8.9427 10.4748 10.4748 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 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7678 ev ! total energy = -555.35463168 Ry Harris-Foulkes estimate = -555.35463168 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -426.38648503 Ry hartree contribution = 229.06751464 Ry xc contribution = -76.43575476 Ry ewald contribution = -281.59955599 Ry smearing contrib. (-TS) = -0.00035054 Ry convergence has been achieved in 12 iterations Writing output data file KMnP.save init_run : 2.40s CPU 2.54s WALL ( 1 calls) electrons : 81.67s CPU 82.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 2.18s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 69.63s CPU 70.35s WALL ( 12 calls) sum_band : 10.66s CPU 10.80s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.36s CPU 1.39s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.38s WALL ( 600 calls) cegterg : 64.11s CPU 64.76s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.29s WALL ( 288 calls) addusdens : 0.82s CPU 0.82s WALL ( 12 calls) Called by *egterg: h_psi : 43.39s CPU 43.93s WALL ( 1263 calls) s_psi : 2.84s CPU 2.86s WALL ( 1263 calls) g_psi : 0.12s CPU 0.13s WALL ( 951 calls) cdiaghg : 10.30s CPU 10.49s WALL ( 1239 calls) cegterg:over : 3.21s CPU 3.01s WALL ( 951 calls) cegterg:upda : 2.67s CPU 2.72s WALL ( 951 calls) cegterg:last : 0.88s CPU 0.93s WALL ( 288 calls) cdiaghg:chol : 0.50s CPU 0.62s WALL ( 1239 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 1239 calls) cdiaghg:para : 0.62s CPU 0.69s WALL ( 2478 calls) Called by h_psi: h_psi:vloc : 36.26s CPU 36.78s WALL ( 1263 calls) h_psi:vnl : 6.92s CPU 6.93s WALL ( 1263 calls) add_vuspsi : 3.52s CPU 3.68s WALL ( 1263 calls) General routines calbec : 4.57s CPU 4.42s WALL ( 1551 calls) fft : 0.10s CPU 0.08s WALL ( 243 calls) fftw : 40.90s CPU 41.47s WALL ( 257276 calls) Parallel routines fft_scatter : 13.74s CPU 14.10s WALL ( 257519 calls) PWSCF : 1m28.60s CPU 1m31.39s WALL This run was terminated on: 20:16: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=