Program PWSCF v.5.4.0 starts on 21Mar2017 at 23:21:43 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 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 42 28 8 2528 1382 208 Max 43 29 9 2537 1407 211 Sum 3057 2053 585 182273 100561 15101 bravais-lattice index = 14 lattice parameter (alat) = 7.6666 a.u. unit-cell volume = 1876.7496 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 321.0000 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)= 7.666618 celldm(2)= 2.040424 celldm(3)= 2.041163 celldm(4)= 0.002094 celldm(5)= 0.001571 celldm(6)= 0.002967 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.006054 2.040415 0.000000 ) a(3) = ( 0.003206 0.004266 2.041156 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.002967 -0.001565 ) b(2) = ( 0.000000 0.490096 -0.001024 ) b(3) = ( 0.000000 0.000000 0.489918 ) PseudoPot. # 1 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. # 2 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Re 15.00 186.20700 Re( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1633061), wk = 0.0370370 k( 3) = ( 0.0000000 0.1633655 -0.0003414), wk = 0.0370370 k( 4) = ( 0.0000000 0.1633655 0.1629647), wk = 0.0370370 k( 5) = ( 0.0000000 0.1633655 -0.1636475), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0004945 -0.0002608), wk = 0.0370370 k( 7) = ( 0.1666667 -0.0004945 0.1630454), wk = 0.0370370 k( 8) = ( 0.1666667 -0.0004945 -0.1635669), wk = 0.0370370 k( 9) = ( 0.1666667 0.1628709 -0.0006022), wk = 0.0370370 k( 10) = ( 0.1666667 0.1628709 0.1627040), wk = 0.0370370 k( 11) = ( 0.1666667 0.1628709 -0.1639083), wk = 0.0370370 k( 12) = ( 0.1666667 -0.1638600 0.0000806), wk = 0.0370370 k( 13) = ( 0.1666667 -0.1638600 0.1633867), wk = 0.0370370 k( 14) = ( 0.1666667 -0.1638600 -0.1632255), wk = 0.0370370 k( 15) = ( 0.3333333 -0.0009890 -0.0005215), wk = 0.0370370 k( 16) = ( 0.3333333 -0.0009890 0.1627846), wk = 0.0370370 k( 17) = ( 0.3333333 -0.0009890 -0.1638277), wk = 0.0370370 k( 18) = ( 0.3333333 0.1623764 -0.0008629), wk = 0.0370370 k( 19) = ( 0.3333333 0.1623764 0.1624432), wk = 0.0370370 k( 20) = ( 0.3333333 0.1623764 -0.1641690), wk = 0.0370370 k( 21) = ( 0.3333333 -0.1643545 -0.0001801), wk = 0.0370370 k( 22) = ( 0.3333333 -0.1643545 0.1631260), wk = 0.0370370 k( 23) = ( 0.3333333 -0.1643545 -0.1634863), wk = 0.0370370 k( 24) = ( -0.5000000 0.0014835 0.0007823), wk = 0.0185185 k( 25) = ( -0.5000000 0.0014835 0.1640884), wk = 0.0370370 k( 26) = ( -0.5000000 0.1648490 0.0004409), wk = 0.0370370 k( 27) = ( -0.5000000 0.1648490 0.1637470), wk = 0.0370370 k( 28) = ( -0.5000000 0.1648490 -0.1628652), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 8) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0370370 k( 12) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0370370 k( 13) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 14) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 19) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 20) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0370370 k( 24) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 25) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 26) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 27) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 182273 G-vectors FFT dimensions: ( 45, 90, 90) Smooth grid: 100561 G-vectors FFT dimensions: ( 36, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 358, 58) NL pseudopotentials 0.50 Mb ( 179, 184) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2529) G-vector shells 0.02 Mb ( 2485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 358, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.33 Mb ( 184, 2, 58) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.99965, renormalised to 48.00000 negative rho (up, down): 3.427E-05 0.000E+00 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 3.597E-05 0.000E+00 total cpu time spent up to now is 21.9 secs total energy = -336.59877216 Ry Harris-Foulkes estimate = -337.75405151 Ry estimated scf accuracy < 1.45581649 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 2.5 negative rho (up, down): 4.854E-05 0.000E+00 total cpu time spent up to now is 35.4 secs total energy = -336.00904048 Ry Harris-Foulkes estimate = -339.33187557 Ry estimated scf accuracy < 10.76422536 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 2.1 negative rho (up, down): 3.813E-05 0.000E+00 total cpu time spent up to now is 47.8 secs total energy = -337.45696792 Ry Harris-Foulkes estimate = -337.52015595 Ry estimated scf accuracy < 0.15378254 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 2.0 negative rho (up, down): 3.799E-05 0.000E+00 total cpu time spent up to now is 59.7 secs total energy = -337.47666340 Ry Harris-Foulkes estimate = -337.48339237 Ry estimated scf accuracy < 0.02064378 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-05, avg # of iterations = 2.0 negative rho (up, down): 3.933E-05 0.000E+00 total cpu time spent up to now is 70.5 secs total energy = -337.47778066 Ry Harris-Foulkes estimate = -337.48006592 Ry estimated scf accuracy < 0.00536593 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 2.6 negative rho (up, down): 4.072E-05 0.000E+00 total cpu time spent up to now is 83.0 secs total energy = -337.47840100 Ry Harris-Foulkes estimate = -337.47955133 Ry estimated scf accuracy < 0.00275623 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-06, avg # of iterations = 2.0 negative rho (up, down): 4.087E-05 0.000E+00 total cpu time spent up to now is 93.3 secs total energy = -337.47896376 Ry Harris-Foulkes estimate = -337.47908726 Ry estimated scf accuracy < 0.00034066 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-07, avg # of iterations = 2.0 negative rho (up, down): 4.089E-05 0.000E+00 total cpu time spent up to now is 103.0 secs total energy = -337.47900894 Ry Harris-Foulkes estimate = -337.47903922 Ry estimated scf accuracy < 0.00007210 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 negative rho (up, down): 4.091E-05 0.000E+00 total cpu time spent up to now is 113.2 secs total energy = -337.47902285 Ry Harris-Foulkes estimate = -337.47902438 Ry estimated scf accuracy < 0.00000324 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-09, avg # of iterations = 2.0 negative rho (up, down): 4.094E-05 0.000E+00 total cpu time spent up to now is 124.4 secs total energy = -337.47902352 Ry Harris-Foulkes estimate = -337.47902386 Ry estimated scf accuracy < 0.00000082 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.0 negative rho (up, down): 4.095E-05 0.000E+00 total cpu time spent up to now is 136.2 secs total energy = -337.47902365 Ry Harris-Foulkes estimate = -337.47902377 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 2.0 negative rho (up, down): 4.096E-05 0.000E+00 total cpu time spent up to now is 147.7 secs total energy = -337.47902371 Ry Harris-Foulkes estimate = -337.47902372 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 2.0 negative rho (up, down): 4.096E-05 0.000E+00 total cpu time spent up to now is 159.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12595 PWs) bands (ev): -82.9549 -82.9549 -52.9353 -52.9353 -42.2719 -42.2719 -41.9310 -41.9310 -16.7568 -16.7568 -16.1044 -16.1044 -15.8708 -15.8708 -15.6483 -15.6483 -15.4831 -15.4831 -6.9525 -6.9525 -6.7124 -6.7124 -6.2503 -6.2503 -6.1251 -6.1251 -5.8948 -5.8948 -4.9872 -4.9872 -4.7259 -4.7259 -3.9721 -3.9721 -3.4000 -3.4000 -3.2898 -3.2898 -3.2165 -3.2165 -3.0908 -3.0908 -2.8183 -2.8183 -2.7013 -2.7013 -2.5573 -2.5573 -1.1530 -1.1530 0.7061 0.7061 0.9630 0.9630 2.1942 2.1942 2.7028 2.7028 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 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 0.1633 ( 12544 PWs) bands (ev): -82.9548 -82.9548 -52.9353 -52.9353 -42.2718 -42.2718 -41.9310 -41.9310 -16.7532 -16.7528 -16.1037 -16.1026 -15.8732 -15.8704 -15.6494 -15.6484 -15.4907 -15.4886 -6.9343 -6.9330 -6.6603 -6.6596 -6.2464 -6.2455 -6.1238 -6.1215 -5.8938 -5.8914 -5.0442 -5.0350 -4.7622 -4.7553 -3.9699 -3.9676 -3.4263 -3.3984 -3.3524 -3.3213 -3.2384 -3.2271 -3.0901 -3.0880 -2.8196 -2.8184 -2.7020 -2.7003 -2.5394 -2.5358 -1.1400 -1.1332 0.6771 0.6862 0.9411 0.9518 2.2888 2.2982 2.7515 2.7569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1634-0.0003 ( 12548 PWs) bands (ev): -82.9548 -82.9548 -52.9353 -52.9353 -42.2718 -42.2718 -41.9310 -41.9310 -16.7519 -16.7514 -16.1029 -16.1006 -15.8797 -15.8741 -15.6556 -15.6508 -15.4834 -15.4830 -6.9022 -6.9003 -6.6890 -6.6872 -6.2457 -6.2431 -6.1261 -6.1239 -5.8939 -5.8906 -5.0501 -5.0437 -4.7665 -4.7649 -3.9695 -3.9669 -3.4249 -3.3986 -3.3378 -3.3090 -3.2369 -3.2260 -3.0901 -3.0887 -2.8228 -2.8219 -2.7001 -2.6986 -2.5423 -2.5402 -1.1445 -1.1375 0.6815 0.6846 0.9374 0.9484 2.2717 2.2805 2.7781 2.7847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1634 0.1630 ( 12528 PWs) bands (ev): -82.9548 -82.9548 -52.9353 -52.9353 -42.2718 -42.2718 -41.9309 -41.9309 -16.7482 -16.7475 -16.1012 -16.1000 -15.8804 -15.8754 -15.6562 -15.6512 -15.4908 -15.4886 -6.8736 -6.8711 -6.6470 -6.6450 -6.2414 -6.2385 -6.1242 -6.1212 -5.8913 -5.8882 -5.0861 -5.0750 -4.8220 -4.8154 -3.9667 -3.9633 -3.4344 -3.4045 -3.3512 -3.3195 -3.3045 -3.2659 -3.0887 -3.0868 -2.8247 -2.8235 -2.6988 -2.6981 -2.5213 -2.5177 -1.1333 -1.1234 0.6585 0.6661 0.9166 0.9301 2.4032 2.4172 2.7958 2.8038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1634-0.1636 ( 12537 PWs) bands (ev): -82.9548 -82.9548 -52.9353 -52.9353 -42.2718 -42.2718 -41.9310 -41.9310 -16.7482 -16.7475 -16.1024 -16.0988 -15.8816 -15.8742 -15.6561 -15.6513 -15.4908 -15.4887 -6.8735 -6.8711 -6.6469 -6.6452 -6.2412 -6.2388 -6.1243 -6.1211 -5.8923 -5.8873 -5.0852 -5.0750 -4.8231 -4.8151 -3.9668 -3.9631 -3.4316 -3.4052 -3.3491 -3.3282 -3.2874 -3.2790 -3.0887 -3.0863 -2.8249 -2.8233 -2.7000 -2.6972 -2.5213 -2.5170 -1.1330 -1.1238 0.6575 0.6673 0.9133 0.9332 2.4018 2.4165 2.7963 2.8052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0005-0.0003 ( 12557 PWs) bands (ev): -82.9548 -82.9548 -52.9355 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6890 -16.6774 -16.0920 -16.0883 -15.8321 -15.7800 -15.5999 -15.5553 -15.4631 -15.4271 -7.0101 -6.9700 -6.7412 -6.7392 -6.5309 -6.5068 -6.3603 -6.3421 -5.9750 -5.9617 -5.1506 -5.1201 -4.7925 -4.7249 -4.6033 -4.5959 -3.4189 -3.4146 -3.2965 -3.2808 -3.2147 -3.2056 -3.1688 -3.1644 -2.7906 -2.7880 -2.7071 -2.7019 -2.5418 -2.5411 -1.1388 -1.1374 0.8819 0.9704 1.1687 1.1797 2.2199 2.2308 3.2919 3.3676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0005 0.1630 ( 12570 PWs) bands (ev): -82.9548 -82.9548 -52.9355 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6852 -16.6732 -16.0909 -16.0867 -15.8339 -15.7808 -15.6026 -15.5575 -15.4692 -15.4304 -6.9945 -6.9510 -6.7052 -6.7023 -6.5186 -6.4992 -6.3491 -6.3359 -5.9727 -5.9610 -5.1592 -5.1329 -4.8269 -4.7634 -4.6356 -4.6224 -3.4254 -3.4158 -3.3450 -3.3303 -3.2366 -3.2269 -3.1589 -3.1557 -2.7931 -2.7901 -2.7168 -2.7102 -2.5227 -2.5210 -1.1249 -1.1189 0.8612 0.9507 1.1473 1.1685 2.3113 2.3285 3.4458 3.5269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0005-0.1636 ( 12571 PWs) bands (ev): -82.9548 -82.9548 -52.9355 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6850 -16.6735 -16.0908 -16.0868 -15.8330 -15.7817 -15.6020 -15.5590 -15.4660 -15.4328 -6.9945 -6.9520 -6.7075 -6.7031 -6.5177 -6.5013 -6.3498 -6.3337 -5.9710 -5.9575 -5.1592 -5.1155 -4.8484 -4.7557 -4.6399 -4.6242 -3.4283 -3.4126 -3.3484 -3.3268 -3.2341 -3.2271 -3.1616 -3.1550 -2.7920 -2.7892 -2.7183 -2.7138 -2.5224 -2.5206 -1.1241 -1.1200 0.8642 0.9472 1.1526 1.1624 2.3181 2.3283 3.4449 3.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1629-0.0006 ( 12565 PWs) bands (ev): -82.9548 -82.9548 -52.9355 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6837 -16.6717 -16.0897 -16.0852 -15.8418 -15.7888 -15.6033 -15.5560 -15.4635 -15.4271 -6.9719 -6.9251 -6.7200 -6.7143 -6.5219 -6.5005 -6.3589 -6.3405 -5.9705 -5.9578 -5.1645 -5.1246 -4.8362 -4.7871 -4.6406 -4.6162 -3.4172 -3.4111 -3.3409 -3.3327 -3.2254 -3.2133 -3.1631 -3.1604 -2.8044 -2.8028 -2.7071 -2.7010 -2.5257 -2.5238 -1.1290 -1.1229 0.8581 0.9496 1.1540 1.1652 2.3014 2.3184 3.4768 3.5540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1629 0.1627 ( 12574 PWs) bands (ev): -82.9548 -82.9548 -52.9356 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6799 -16.6674 -16.0885 -16.0839 -15.8434 -15.7898 -15.6059 -15.5581 -15.4697 -15.4305 -6.9512 -6.8978 -6.6890 -6.6841 -6.5114 -6.4939 -6.3477 -6.3341 -5.9678 -5.9566 -5.1733 -5.1375 -4.8509 -4.7994 -4.6906 -4.6745 -3.4257 -3.4096 -3.3467 -3.3282 -3.2983 -3.2764 -3.1534 -3.1511 -2.8070 -2.8054 -2.7166 -2.7091 -2.5050 -2.5025 -1.1168 -1.1087 0.8408 0.9324 1.1300 1.1518 2.4193 2.4426 3.5661 3.6434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1629-0.1639 ( 12571 PWs) bands (ev): -82.9548 -82.9548 -52.9356 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6796 -16.6677 -16.0889 -16.0835 -15.8428 -15.7903 -15.6053 -15.5597 -15.4665 -15.4328 -6.9513 -6.8991 -6.6903 -6.6855 -6.5106 -6.4957 -6.3481 -6.3324 -5.9661 -5.9529 -5.1720 -5.1227 -4.8670 -4.7914 -4.6964 -4.6794 -3.4217 -3.4129 -3.3443 -3.3315 -3.2911 -3.2814 -3.1563 -3.1494 -2.8065 -2.8036 -2.7183 -2.7128 -2.5044 -2.5020 -1.1167 -1.1094 0.8430 0.9303 1.1345 1.1459 2.4279 2.4413 3.5630 3.6515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1639 0.0001 ( 12577 PWs) bands (ev): -82.9548 -82.9548 -52.9356 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6836 -16.6719 -16.0897 -16.0852 -15.8395 -15.7920 -15.5999 -15.5586 -15.4634 -15.4272 -6.9744 -6.9270 -6.7241 -6.7159 -6.5148 -6.4994 -6.3587 -6.3364 -5.9718 -5.9570 -5.1474 -5.1314 -4.8550 -4.7812 -4.6417 -4.6175 -3.4265 -3.4043 -3.3529 -3.3164 -3.2259 -3.2131 -3.1617 -3.1578 -2.8048 -2.8013 -2.7077 -2.7026 -2.5261 -2.5243 -1.1286 -1.1235 0.8591 0.9468 1.1462 1.1667 2.3062 2.3201 3.4680 3.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1639 0.1634 ( 12565 PWs) bands (ev): -82.9548 -82.9548 -52.9355 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6797 -16.6677 -16.0889 -16.0835 -15.8413 -15.7927 -15.6027 -15.5606 -15.4696 -15.4305 -6.9546 -6.8999 -6.6913 -6.6859 -6.5047 -6.4929 -6.3466 -6.3309 -5.9690 -5.9558 -5.1544 -5.1465 -4.8668 -4.7937 -4.6913 -4.6786 -3.4289 -3.4084 -3.3541 -3.3211 -3.2905 -3.2792 -3.1514 -3.1504 -2.8073 -2.8033 -2.7176 -2.7111 -2.5043 -2.5035 -1.1166 -1.1092 0.8417 0.9302 1.1261 1.1493 2.4238 2.4430 3.5575 3.6594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1639-0.1632 ( 12573 PWs) bands (ev): -82.9549 -82.9549 -52.9356 -52.9355 -42.2742 -42.2741 -41.9307 -41.9307 -16.6794 -16.6679 -16.0883 -16.0841 -15.8403 -15.7937 -15.6018 -15.5623 -15.4664 -15.4329 -6.9546 -6.9012 -6.6931 -6.6866 -6.5044 -6.4940 -6.3479 -6.3285 -5.9667 -5.9525 -5.1612 -5.1239 -4.8805 -4.7867 -4.6986 -4.6830 -3.4318 -3.4055 -3.3565 -3.3178 -3.2960 -3.2720 -3.1549 -3.1484 -2.8062 -2.8024 -2.7191 -2.7148 -2.5053 -2.5023 -1.1163 -1.1097 0.8439 0.9281 1.1319 1.1421 2.4358 2.4410 3.5535 3.6627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010-0.0005 ( 12556 PWs) bands (ev): -82.9548 -82.9548 -52.9359 -52.9359 -42.2788 -42.2787 -41.9300 -41.9300 -16.5718 -16.5599 -16.0636 -16.0609 -15.7480 -15.7162 -15.4923 -15.4706 -15.1893 -15.1660 -7.4101 -7.2824 -7.0160 -6.9201 -6.8919 -6.8746 -6.5954 -6.5844 -6.4021 -6.3678 -5.9481 -5.9415 -4.7145 -4.7009 -4.4980 -4.4923 -3.7151 -3.7132 -3.4273 -3.4215 -3.2663 -3.2621 -3.1749 -3.1710 -2.7704 -2.7660 -2.7138 -2.7083 -2.5088 -2.5077 -1.1089 -1.1075 1.5130 1.5874 1.7761 1.8037 2.3171 2.3420 4.0847 4.1250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010 0.1628 ( 12585 PWs) bands (ev): -82.9548 -82.9548 -52.9360 -52.9359 -42.2788 -42.2787 -41.9301 -41.9301 -16.5677 -16.5556 -16.0623 -16.0592 -15.7493 -15.7170 -15.4995 -15.4781 -15.1897 -15.1663 -7.4067 -7.2755 -7.0155 -6.9156 -6.8925 -6.8659 -6.5713 -6.5599 -6.3634 -6.3307 -5.9440 -5.9381 -4.7686 -4.7543 -4.5294 -4.5237 -3.7047 -3.7025 -3.4140 -3.4037 -3.3111 -3.3078 -3.1988 -3.1955 -2.7780 -2.7746 -2.7402 -2.7333 -2.4911 -2.4881 -1.0938 -1.0902 1.5010 1.5781 1.7699 1.8081 2.3919 2.4232 4.2956 4.3384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010-0.1638 ( 12588 PWs) bands (ev): -82.9548 -82.9548 -52.9360 -52.9359 -42.2788 -42.2787 -41.9301 -41.9301 -16.5677 -16.5557 -16.0622 -16.0593 -15.7491 -15.7171 -15.4990 -15.4785 -15.1891 -15.1671 -7.4071 -7.2760 -7.0158 -6.9155 -6.8934 -6.8676 -6.5737 -6.5572 -6.3599 -6.3287 -5.9436 -5.9366 -4.7712 -4.7552 -4.5308 -4.5233 -3.7042 -3.7021 -3.4050 -3.4024 -3.3157 -3.3118 -3.1999 -3.1960 -2.7788 -2.7743 -2.7397 -2.7357 -2.4905 -2.4886 -1.0929 -1.0916 1.5035 1.5758 1.7794 1.7947 2.4030 2.4222 4.2962 4.3478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1624-0.0009 ( 12587 PWs) bands (ev): -82.9548 -82.9548 -52.9360 -52.9359 -42.2788 -42.2787 -41.9301 -41.9301 -16.5661 -16.5538 -16.0611 -16.0578 -15.7595 -15.7277 -15.4929 -15.4707 -15.1895 -15.1661 -7.4051 -7.2731 -7.0121 -6.9056 -6.8849 -6.8675 -6.5644 -6.5585 -6.3725 -6.3450 -5.9437 -5.9371 -4.7796 -4.7677 -4.5336 -4.5274 -3.6966 -3.6933 -3.4168 -3.4081 -3.3171 -3.3094 -3.1891 -3.1799 -2.8029 -2.7960 -2.7167 -2.7110 -2.4933 -2.4913 -1.0976 -1.0941 1.4982 1.5756 1.7737 1.8074 2.3854 2.4194 4.3352 4.3657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1624 0.1624 ( 12588 PWs) bands (ev): -82.9548 -82.9548 -52.9360 -52.9359 -42.2788 -42.2787 -41.9301 -41.9301 -16.5619 -16.5494 -16.0596 -16.0566 -15.7607 -15.7286 -15.5001 -15.4782 -15.1900 -15.1665 -7.4017 -7.2659 -7.0116 -6.9007 -6.8845 -6.8589 -6.5348 -6.5281 -6.3409 -6.3125 -5.9401 -5.9346 -4.8119 -4.7965 -4.5917 -4.5818 -3.6848 -3.6810 -3.4046 -3.3914 -3.3300 -3.3155 -3.2510 -3.2336 -2.8060 -2.7993 -2.7495 -2.7406 -2.4743 -2.4704 -1.0843 -1.0796 1.4872 1.5669 1.7654 1.8083 2.4801 2.5195 4.4909 4.5197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1624-0.1642 ( 12582 PWs) bands (ev): -82.9548 -82.9548 -52.9360 -52.9359 -42.2788 -42.2787 -41.9301 -41.9301 -16.5618 -16.5495 -16.0601 -16.0561 -15.7607 -15.7285 -15.4996 -15.4785 -15.1894 -15.1672 -7.4021 -7.2665 -7.0119 -6.9001 -6.8865 -6.8601 -6.5368 -6.5256 -6.3378 -6.3104 -5.9399 -5.9330 -4.8119 -4.7987 -4.5899 -4.5861 -3.6842 -3.6802 -3.3956 -3.3902 -3.3293 -3.3206 -3.2499 -3.2408 -2.8060 -2.7991 -2.7484 -2.7443 -2.4724 -2.4719 -1.0842 -1.0804 1.4895 1.5649 1.7740 1.7958 2.4920 2.5182 4.4854 4.5294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1644-0.0002 ( 12590 PWs) bands (ev): -82.9548 -82.9548 -52.9360 -52.9359 -42.2788 -42.2787 -41.9301 -41.9301 -16.5660 -16.5539 -16.0612 -16.0578 -15.7588 -15.7283 -15.4927 -15.4708 -15.1894 -15.1664 -7.4065 -7.2735 -7.0132 -6.9081 -6.8835 -6.8646 -6.5640 -6.5546 -6.3723 -6.3476 -5.9441 -5.9370 -4.7818 -4.7672 -4.5350 -4.5261 -3.6943 -3.6927 -3.4140 -3.4097 -3.3177 -3.3088 -3.1891 -3.1784 -2.8036 -2.7982 -2.7174 -2.7114 -2.4937 -2.4910 -1.0974 -1.0943 1.4982 1.5699 1.7727 1.8012 2.3975 2.4178 4.3246 4.3868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1644 0.1631 ( 12581 PWs) bands (ev): -82.9548 -82.9548 -52.9359 -52.9359 -42.2788 -42.2787 -41.9301 -41.9301 -16.5618 -16.5495 -16.0603 -16.0559 -15.7601 -15.7290 -15.4999 -15.4782 -15.1898 -15.1667 -7.4031 -7.2664 -7.0128 -6.9032 -6.8830 -6.8556 -6.5332 -6.5259 -6.3406 -6.3149 -5.9408 -5.9342 -4.8116 -4.7979 -4.5893 -4.5851 -3.6819 -3.6808 -3.4021 -3.3944 -3.3248 -3.3175 -3.2465 -3.2385 -2.8061 -2.8013 -2.7502 -2.7415 -2.4737 -2.4708 -1.0843 -1.0798 1.4874 1.5617 1.7651 1.8019 2.4903 2.5183 4.4782 4.5426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1644-0.1635 ( 12583 PWs) bands (ev): -82.9548 -82.9548 -52.9360 -52.9359 -42.2788 -42.2787 -41.9301 -41.9301 -16.5618 -16.5496 -16.0596 -16.0566 -15.7598 -15.7294 -15.4993 -15.4787 -15.1892 -15.1675 -7.4035 -7.2670 -7.0131 -6.9028 -6.8849 -6.8567 -6.5354 -6.5228 -6.3376 -6.3129 -5.9403 -5.9329 -4.8147 -4.7974 -4.5929 -4.5835 -3.6821 -3.6794 -3.3947 -3.3919 -3.3296 -3.3184 -3.2520 -3.2372 -2.8063 -2.8011 -2.7488 -2.7451 -2.4739 -2.4708 -1.0836 -1.0807 1.4898 1.5601 1.7756 1.7869 2.5080 2.5126 4.4748 4.5452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0015 0.0008 ( 12608 PWs) bands (ev): -82.9548 -82.9548 -52.9361 -52.9361 -42.2810 -42.2810 -41.9298 -41.9298 -16.5196 -16.5196 -16.0484 -16.0484 -15.7072 -15.7072 -15.4591 -15.4591 -14.9517 -14.9517 -7.8103 -7.8103 -7.1675 -7.1675 -7.0682 -7.0682 -6.6557 -6.6557 -6.5657 -6.5657 -5.9257 -5.9257 -4.6718 -4.6718 -4.4600 -4.4600 -3.8747 -3.8747 -3.5533 -3.5533 -3.2498 -3.2498 -3.1620 -3.1620 -2.7876 -2.7876 -2.7311 -2.7311 -2.4919 -2.4919 -1.0934 -1.0934 1.9271 1.9271 2.0982 2.0982 2.4953 2.4953 4.4696 4.4696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0015 0.1641 ( 12582 PWs) bands (ev): -82.9548 -82.9548 -52.9361 -52.9361 -42.2810 -42.2810 -41.9298 -41.9298 -16.5155 -16.5153 -16.0474 -16.0464 -15.7089 -15.7074 -15.4670 -15.4663 -14.9522 -14.9520 -7.8098 -7.8098 -7.1679 -7.1675 -7.0705 -7.0679 -6.6539 -6.6534 -6.4967 -6.4923 -5.9223 -5.9213 -4.7275 -4.7240 -4.4929 -4.4893 -3.8615 -3.8609 -3.5303 -3.5283 -3.2974 -3.2948 -3.1872 -3.1842 -2.8071 -2.8037 -2.7599 -2.7589 -2.4750 -2.4724 -1.0782 -1.0765 1.9236 1.9356 2.1149 2.1362 2.5308 2.5482 4.6265 4.6377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1648 0.0004 ( 12586 PWs) bands (ev): -82.9548 -82.9548 -52.9361 -52.9361 -42.2810 -42.2810 -41.9298 -41.9298 -16.5137 -16.5134 -16.0466 -16.0447 -15.7201 -15.7173 -15.4601 -15.4587 -14.9521 -14.9519 -7.8096 -7.8095 -7.1676 -7.1659 -7.0677 -7.0666 -6.5892 -6.5870 -6.5610 -6.5591 -5.9219 -5.9208 -4.7398 -4.7342 -4.4976 -4.4926 -3.8515 -3.8508 -3.5392 -3.5373 -3.3000 -3.2915 -3.1779 -3.1683 -2.8304 -2.8258 -2.7379 -2.7358 -2.4773 -2.4750 -1.0822 -1.0797 1.9236 1.9279 2.1153 2.1315 2.5295 2.5466 4.6593 4.6730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1648 0.1637 ( 12615 PWs) bands (ev): -82.9549 -82.9549 -52.9361 -52.9361 -42.2810 -42.2810 -41.9298 -41.9298 -16.5093 -16.5092 -16.0446 -16.0437 -15.7204 -15.7190 -15.4672 -15.4665 -14.9525 -14.9523 -7.8091 -7.8090 -7.1680 -7.1662 -7.0697 -7.0665 -6.5832 -6.5791 -6.4958 -6.4915 -5.9184 -5.9173 -4.7726 -4.7636 -4.5550 -4.5465 -3.8362 -3.8348 -3.5183 -3.5148 -3.3148 -3.3004 -3.2367 -3.2207 -2.8355 -2.8306 -2.7808 -2.7765 -2.4586 -2.4549 -1.0683 -1.0655 1.9197 1.9308 2.1345 2.1601 2.5902 2.6158 4.7830 4.8018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1648-0.1629 ( 12606 PWs) bands (ev): -82.9548 -82.9548 -52.9361 -52.9361 -42.2810 -42.2810 -41.9298 -41.9298 -16.5095 -16.5090 -16.0457 -16.0427 -15.7219 -15.7174 -15.4679 -15.4658 -14.9525 -14.9522 -7.8091 -7.8090 -7.1679 -7.1663 -7.0694 -7.0668 -6.5830 -6.5793 -6.4960 -6.4913 -5.9187 -5.9169 -4.7684 -4.7676 -4.5513 -4.5506 -3.8360 -3.8349 -3.5173 -3.5157 -3.3115 -3.3033 -3.2331 -3.2250 -2.8353 -2.8307 -2.7807 -2.7767 -2.4576 -2.4555 -1.0685 -1.0654 1.9198 1.9305 2.1346 2.1602 2.5909 2.6148 4.7826 4.8019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.0311 ev ! total energy = -337.47902371 Ry Harris-Foulkes estimate = -337.47902372 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -431.42275619 Ry hartree contribution = 220.37514519 Ry xc contribution = -88.57869713 Ry ewald contribution = -37.85271559 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ReNCl4.save init_run : 10.21s CPU 5.45s WALL ( 1 calls) electrons : 274.85s CPU 151.02s WALL ( 1 calls) Called by init_run: wfcinit : 8.54s CPU 4.40s WALL ( 1 calls) potinit : 0.21s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 224.41s CPU 124.62s WALL ( 13 calls) sum_band : 44.44s CPU 23.23s WALL ( 13 calls) v_of_rho : 0.49s CPU 0.26s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.46s CPU 0.24s WALL ( 14 calls) newd : 5.16s CPU 2.72s WALL ( 14 calls) mix_rho : 0.48s CPU 0.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.32s WALL ( 756 calls) cegterg : 217.15s CPU 120.81s WALL ( 364 calls) Called by sum_band: sum_band:bec : 6.66s CPU 3.38s WALL ( 364 calls) addusdens : 1.90s CPU 1.23s WALL ( 13 calls) Called by *egterg: h_psi : 163.39s CPU 87.93s WALL ( 1192 calls) s_psi : 5.78s CPU 3.08s WALL ( 1192 calls) g_psi : 0.10s CPU 0.07s WALL ( 800 calls) cdiaghg : 39.30s CPU 24.31s WALL ( 1164 calls) cegterg:over : 5.70s CPU 3.40s WALL ( 800 calls) cegterg:upda : 4.46s CPU 2.45s WALL ( 800 calls) cegterg:last : 1.12s CPU 0.84s WALL ( 364 calls) cdiaghg:chol : 1.44s CPU 0.85s WALL ( 1164 calls) cdiaghg:inve : 0.50s CPU 0.32s WALL ( 1164 calls) cdiaghg:para : 2.54s CPU 1.64s WALL ( 2328 calls) Called by h_psi: h_psi:vloc : 150.13s CPU 80.73s WALL ( 1192 calls) h_psi:vnl : 13.03s CPU 7.08s WALL ( 1192 calls) add_vuspsi : 7.30s CPU 3.93s WALL ( 1192 calls) General routines calbec : 8.09s CPU 4.40s WALL ( 1556 calls) fft : 1.48s CPU 0.77s WALL ( 418 calls) ffts : 0.21s CPU 0.10s WALL ( 108 calls) fftw : 176.77s CPU 94.44s WALL ( 252676 calls) interpolate : 0.47s CPU 0.23s WALL ( 108 calls) Parallel routines fft_scatter : 139.73s CPU 75.05s WALL ( 253202 calls) PWSCF : 4m54.25s CPU 2m47.58s WALL This run was terminated on: 23:24:30 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=