Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:24:34 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 & 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 75 43 11 4180 1798 251 Max 76 44 12 4186 1829 256 Sum 5437 3115 845 301137 130653 18271 bravais-lattice index = 14 lattice parameter (alat) = 14.6077 a.u. unit-cell volume = 3100.9553 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 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)= 14.607688 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.059808 celldm(5)= 0.059808 celldm(6)= 0.059808 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.059808 0.998210 0.000000 ) a(3) = ( 0.059808 0.056332 0.996619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.059915 -0.056624 ) b(2) = ( 0.000000 1.001793 -0.056624 ) b(3) = ( 0.000000 0.000000 1.003392 ) 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 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 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 Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) P 5.00 30.97380 P( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3344641), wk = 0.0740741 k( 3) = ( 0.0000000 0.3339311 -0.0188748), wk = 0.0740741 k( 4) = ( 0.0000000 0.3339311 0.3155893), wk = 0.0740741 k( 5) = ( 0.0000000 0.3339311 -0.3533389), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0199718 -0.0188748), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0199718 0.3155893), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0199718 -0.3533389), wk = 0.0740741 k( 9) = ( 0.3333333 0.3139593 -0.0377497), wk = 0.0740741 k( 10) = ( 0.3333333 0.3139593 0.2967145), wk = 0.0740741 k( 11) = ( 0.3333333 0.3139593 -0.3722138), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3539029 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3539029 0.3344641), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3539029 -0.3344641), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 301137 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 130653 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 470, 134) NL pseudopotentials 1.98 Mb ( 235, 552) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4185) G-vector shells 0.03 Mb ( 3685) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.84 Mb ( 470, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.26 Mb ( 552, 2, 134) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.99927, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 25.0 secs total energy = -497.86861088 Ry Harris-Foulkes estimate = -499.61441778 Ry estimated scf accuracy < 2.39699280 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 4.0 total cpu time spent up to now is 41.6 secs total energy = -497.91830938 Ry Harris-Foulkes estimate = -499.85397021 Ry estimated scf accuracy < 4.31036054 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 2.0 total cpu time spent up to now is 56.0 secs total energy = -498.90958042 Ry Harris-Foulkes estimate = -498.99402194 Ry estimated scf accuracy < 0.20340760 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 3.0 total cpu time spent up to now is 70.6 secs total energy = -498.93816957 Ry Harris-Foulkes estimate = -498.94796396 Ry estimated scf accuracy < 0.02365879 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 5.2 total cpu time spent up to now is 87.4 secs total energy = -498.94135854 Ry Harris-Foulkes estimate = -498.94366367 Ry estimated scf accuracy < 0.00441416 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 4.6 total cpu time spent up to now is 104.0 secs total energy = -498.94250757 Ry Harris-Foulkes estimate = -498.94315944 Ry estimated scf accuracy < 0.00156417 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.1 total cpu time spent up to now is 115.9 secs total energy = -498.94277897 Ry Harris-Foulkes estimate = -498.94282525 Ry estimated scf accuracy < 0.00011163 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-08, avg # of iterations = 2.1 total cpu time spent up to now is 129.6 secs total energy = -498.94280110 Ry Harris-Foulkes estimate = -498.94280319 Ry estimated scf accuracy < 0.00000514 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.1 total cpu time spent up to now is 143.1 secs total energy = -498.94280207 Ry Harris-Foulkes estimate = -498.94280230 Ry estimated scf accuracy < 0.00000056 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-10, avg # of iterations = 2.4 total cpu time spent up to now is 156.9 secs total energy = -498.94280222 Ry Harris-Foulkes estimate = -498.94280222 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 2.5 total cpu time spent up to now is 172.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16303 PWs) bands (ev): -17.2864 -17.2864 -16.5238 -16.5238 -16.5232 -16.5232 -15.6278 -15.6278 -14.1895 -14.1895 -14.1890 -14.1890 -14.1479 -14.1479 -14.0944 -14.0944 -14.0938 -14.0938 -14.0628 -14.0628 -14.0290 -14.0290 -14.0245 -14.0245 -13.6094 -13.6094 -10.2448 -10.2448 -9.8536 -9.8536 -8.0133 -8.0133 -8.0074 -8.0074 -6.6219 -6.6219 -5.5728 -5.5728 -5.5657 -5.5657 -5.1683 -5.1683 -4.6738 -4.6738 -4.6734 -4.6734 -4.5057 -4.5057 -4.4548 -4.4548 -4.4527 -4.4527 -4.2821 -4.2821 -2.2470 -2.2470 -2.2394 -2.2394 -2.2071 -2.2071 -2.0673 -2.0673 -2.0558 -2.0558 -1.8765 -1.8765 -1.8748 -1.8748 -1.8332 -1.8332 -1.7375 -1.7375 -1.7366 -1.7366 -1.6607 -1.6607 -1.2371 -1.2371 -1.1220 -1.1220 -1.0549 -1.0549 -0.9213 -0.9213 -0.7709 -0.7709 -0.7680 -0.7680 -0.7176 -0.7176 -0.4651 -0.4651 -0.4566 -0.4566 -0.3488 -0.3488 -0.2598 -0.2598 -0.2558 -0.2558 0.1925 0.1925 0.2182 0.2182 0.2812 0.2812 1.6328 1.6328 1.7155 1.7155 1.8363 1.8363 4.9823 4.9823 5.3589 5.3589 5.3668 5.3668 5.7114 5.7114 6.3551 6.3551 6.3633 6.3633 6.5013 6.5013 6.6830 6.6830 6.6869 6.6869 6.8102 6.8102 7.4849 7.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3345 ( 16334 PWs) bands (ev): -17.2740 -17.2740 -16.5551 -16.5551 -16.5232 -16.5232 -15.6012 -15.6012 -14.2027 -14.2023 -14.1781 -14.1776 -14.1459 -14.1450 -14.1144 -14.1137 -14.0905 -14.0894 -14.0568 -14.0565 -14.0395 -14.0378 -14.0253 -14.0232 -13.6020 -13.6019 -10.1770 -10.1767 -9.9030 -9.9029 -8.0847 -8.0843 -7.9943 -7.9939 -6.5793 -6.5792 -5.5904 -5.5877 -5.5249 -5.5222 -5.0813 -5.0792 -4.7415 -4.7389 -4.6362 -4.6339 -4.5559 -4.5527 -4.5104 -4.5077 -4.4326 -4.4296 -4.2869 -4.2853 -2.3916 -2.3828 -2.2865 -2.2810 -2.1973 -2.1761 -2.1460 -2.1349 -1.9942 -1.9869 -1.9148 -1.9063 -1.8669 -1.8459 -1.7730 -1.7659 -1.7071 -1.6955 -1.6063 -1.5892 -1.5073 -1.4921 -1.3071 -1.2720 -1.2141 -1.1827 -1.1019 -1.0657 -0.9571 -0.9383 -0.8523 -0.8476 -0.7814 -0.7708 -0.6982 -0.6885 -0.6024 -0.5985 -0.4217 -0.4161 -0.3422 -0.3360 -0.2273 -0.2190 -0.1946 -0.1930 0.1897 0.2007 0.2228 0.2296 0.2722 0.2751 1.6199 1.6419 1.7237 1.7370 1.7951 1.8068 5.0911 5.0931 5.2648 5.2658 5.3187 5.3230 5.8641 5.8673 6.2143 6.2177 6.4450 6.4486 6.5561 6.5606 6.6386 6.6418 6.7109 6.7135 7.1018 7.1035 7.4112 7.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3339-0.0189 ( 16334 PWs) bands (ev): -17.2740 -17.2740 -16.5551 -16.5551 -16.5232 -16.5232 -15.6012 -15.6012 -14.2027 -14.2023 -14.1781 -14.1776 -14.1459 -14.1450 -14.1144 -14.1137 -14.0905 -14.0894 -14.0568 -14.0565 -14.0395 -14.0378 -14.0253 -14.0232 -13.6020 -13.6019 -10.1770 -10.1767 -9.9030 -9.9029 -8.0847 -8.0843 -7.9943 -7.9939 -6.5793 -6.5792 -5.5904 -5.5877 -5.5249 -5.5222 -5.0813 -5.0792 -4.7415 -4.7389 -4.6362 -4.6339 -4.5559 -4.5527 -4.5104 -4.5077 -4.4326 -4.4296 -4.2869 -4.2853 -2.3916 -2.3828 -2.2865 -2.2810 -2.1973 -2.1761 -2.1460 -2.1349 -1.9942 -1.9869 -1.9148 -1.9063 -1.8669 -1.8459 -1.7730 -1.7659 -1.7071 -1.6955 -1.6063 -1.5892 -1.5073 -1.4921 -1.3071 -1.2720 -1.2141 -1.1827 -1.1019 -1.0657 -0.9571 -0.9383 -0.8523 -0.8476 -0.7814 -0.7708 -0.6982 -0.6885 -0.6024 -0.5985 -0.4217 -0.4161 -0.3422 -0.3360 -0.2273 -0.2190 -0.1946 -0.1930 0.1897 0.2007 0.2228 0.2296 0.2722 0.2751 1.6199 1.6419 1.7237 1.7370 1.7951 1.8068 5.0911 5.0931 5.2648 5.2658 5.3187 5.3230 5.8641 5.8673 6.2143 6.2177 6.4450 6.4486 6.5561 6.5606 6.6386 6.6418 6.7109 6.7135 7.1018 7.1035 7.4112 7.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3339 0.3156 ( 16345 PWs) bands (ev): -17.2648 -17.2648 -16.5520 -16.5518 -16.5446 -16.5444 -15.5945 -15.5945 -14.2238 -14.2232 -14.1667 -14.1654 -14.1375 -14.1360 -14.1127 -14.1119 -14.0817 -14.0803 -14.0625 -14.0616 -14.0416 -14.0381 -14.0299 -14.0249 -13.5985 -13.5984 -10.1888 -10.1886 -9.8733 -9.8732 -8.0856 -8.0806 -8.0670 -8.0619 -6.4964 -6.4963 -5.5964 -5.5902 -5.5349 -5.5290 -5.0120 -5.0104 -4.7489 -4.7473 -4.6690 -4.6644 -4.5932 -4.5880 -4.5071 -4.5045 -4.4392 -4.4377 -4.2993 -4.2966 -2.4237 -2.4168 -2.3041 -2.2946 -2.1758 -2.1551 -2.0987 -2.0931 -2.0507 -2.0317 -1.9781 -1.9637 -1.8572 -1.8418 -1.7494 -1.7323 -1.7082 -1.7029 -1.5378 -1.5206 -1.4384 -1.4306 -1.3632 -1.3521 -1.1629 -1.1501 -1.1258 -1.1022 -0.9871 -0.9808 -0.8976 -0.8862 -0.7692 -0.7556 -0.6726 -0.6638 -0.6175 -0.5979 -0.3926 -0.3838 -0.3634 -0.3537 -0.2974 -0.2814 -0.2220 -0.2057 0.2022 0.2066 0.2405 0.2440 0.3471 0.3507 1.5879 1.6443 1.6956 1.7566 1.7997 1.8397 5.0734 5.0750 5.2248 5.2268 5.3891 5.3949 5.9693 5.9727 6.1729 6.1764 6.4402 6.4455 6.5030 6.5039 6.6123 6.6164 6.6782 6.6795 7.2050 7.2075 7.3838 7.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3339-0.3533 ( 16340 PWs) bands (ev): -17.2631 -17.2631 -16.5646 -16.5642 -16.5383 -16.5379 -15.5844 -15.5844 -14.2333 -14.2331 -14.1638 -14.1633 -14.1433 -14.1420 -14.1160 -14.1149 -14.0804 -14.0795 -14.0508 -14.0499 -14.0457 -14.0449 -14.0290 -14.0279 -13.5966 -13.5965 -10.1407 -10.1406 -9.9185 -9.9184 -8.1226 -8.1175 -8.0354 -8.0299 -6.5009 -6.5008 -5.5845 -5.5817 -5.5298 -5.5269 -5.0175 -5.0154 -4.7452 -4.7448 -4.6662 -4.6613 -4.5977 -4.5916 -4.5131 -4.5098 -4.4457 -4.4423 -4.2815 -4.2776 -2.4496 -2.4426 -2.3203 -2.2995 -2.1735 -2.1504 -2.0965 -2.0805 -1.9868 -1.9644 -1.9199 -1.9100 -1.8844 -1.8711 -1.7647 -1.7610 -1.7088 -1.6939 -1.5922 -1.5835 -1.4354 -1.4214 -1.3458 -1.3198 -1.2696 -1.2610 -1.0742 -1.0426 -0.9847 -0.9591 -0.8682 -0.8565 -0.8202 -0.7990 -0.7171 -0.6899 -0.5372 -0.5200 -0.4665 -0.4634 -0.3663 -0.3514 -0.2373 -0.2308 -0.1994 -0.1817 0.1765 0.1831 0.2347 0.2453 0.3176 0.3266 1.6337 1.6684 1.7382 1.7673 1.8016 1.8302 5.0691 5.0702 5.2258 5.2283 5.3561 5.3601 5.8875 5.8919 6.2347 6.2404 6.3797 6.3832 6.5563 6.5626 6.6099 6.6131 6.6963 6.6995 7.1703 7.1710 7.4625 7.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0200-0.0189 ( 16334 PWs) bands (ev): -17.2740 -17.2740 -16.5551 -16.5551 -16.5232 -16.5232 -15.6012 -15.6012 -14.2027 -14.2023 -14.1781 -14.1776 -14.1459 -14.1450 -14.1144 -14.1137 -14.0906 -14.0894 -14.0568 -14.0565 -14.0395 -14.0378 -14.0253 -14.0233 -13.6020 -13.6019 -10.1770 -10.1767 -9.9030 -9.9029 -8.0847 -8.0843 -7.9943 -7.9939 -6.5793 -6.5792 -5.5904 -5.5877 -5.5248 -5.5222 -5.0813 -5.0792 -4.7415 -4.7389 -4.6362 -4.6339 -4.5559 -4.5527 -4.5104 -4.5077 -4.4326 -4.4296 -4.2869 -4.2853 -2.3916 -2.3828 -2.2865 -2.2810 -2.1973 -2.1761 -2.1460 -2.1349 -1.9942 -1.9869 -1.9148 -1.9063 -1.8669 -1.8459 -1.7730 -1.7659 -1.7071 -1.6954 -1.6063 -1.5892 -1.5073 -1.4921 -1.3071 -1.2720 -1.2141 -1.1827 -1.1019 -1.0657 -0.9571 -0.9383 -0.8523 -0.8476 -0.7814 -0.7708 -0.6982 -0.6885 -0.6024 -0.5985 -0.4217 -0.4161 -0.3422 -0.3360 -0.2273 -0.2190 -0.1946 -0.1930 0.1897 0.2007 0.2228 0.2296 0.2722 0.2751 1.6199 1.6419 1.7237 1.7370 1.7951 1.8068 5.0911 5.0931 5.2648 5.2658 5.3187 5.3230 5.8641 5.8673 6.2143 6.2177 6.4450 6.4486 6.5561 6.5606 6.6386 6.6418 6.7109 6.7135 7.1018 7.1035 7.4112 7.4126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0200 0.3156 ( 16345 PWs) bands (ev): -17.2648 -17.2648 -16.5520 -16.5518 -16.5446 -16.5444 -15.5945 -15.5945 -14.2238 -14.2232 -14.1667 -14.1654 -14.1375 -14.1360 -14.1127 -14.1119 -14.0817 -14.0803 -14.0625 -14.0616 -14.0416 -14.0381 -14.0299 -14.0249 -13.5985 -13.5984 -10.1888 -10.1886 -9.8733 -9.8732 -8.0856 -8.0806 -8.0670 -8.0619 -6.4964 -6.4963 -5.5964 -5.5902 -5.5349 -5.5290 -5.0120 -5.0104 -4.7489 -4.7473 -4.6690 -4.6644 -4.5932 -4.5880 -4.5071 -4.5045 -4.4392 -4.4377 -4.2993 -4.2966 -2.4237 -2.4168 -2.3041 -2.2946 -2.1758 -2.1551 -2.0987 -2.0931 -2.0507 -2.0317 -1.9781 -1.9637 -1.8572 -1.8418 -1.7494 -1.7323 -1.7082 -1.7029 -1.5378 -1.5206 -1.4384 -1.4306 -1.3632 -1.3521 -1.1629 -1.1501 -1.1258 -1.1022 -0.9871 -0.9808 -0.8976 -0.8862 -0.7692 -0.7556 -0.6726 -0.6638 -0.6175 -0.5979 -0.3926 -0.3838 -0.3634 -0.3537 -0.2974 -0.2814 -0.2220 -0.2057 0.2022 0.2066 0.2405 0.2440 0.3471 0.3507 1.5879 1.6443 1.6956 1.7566 1.7997 1.8397 5.0734 5.0750 5.2248 5.2268 5.3891 5.3949 5.9693 5.9727 6.1729 6.1764 6.4402 6.4455 6.5030 6.5039 6.6123 6.6164 6.6782 6.6795 7.2050 7.2075 7.3838 7.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0200-0.3533 ( 16340 PWs) bands (ev): -17.2631 -17.2631 -16.5646 -16.5642 -16.5383 -16.5379 -15.5844 -15.5844 -14.2333 -14.2331 -14.1638 -14.1633 -14.1433 -14.1420 -14.1160 -14.1149 -14.0804 -14.0795 -14.0508 -14.0499 -14.0457 -14.0449 -14.0290 -14.0279 -13.5966 -13.5965 -10.1407 -10.1406 -9.9185 -9.9184 -8.1226 -8.1175 -8.0354 -8.0299 -6.5009 -6.5008 -5.5845 -5.5817 -5.5298 -5.5269 -5.0175 -5.0154 -4.7452 -4.7448 -4.6662 -4.6613 -4.5977 -4.5916 -4.5131 -4.5098 -4.4457 -4.4423 -4.2815 -4.2776 -2.4496 -2.4426 -2.3203 -2.2995 -2.1735 -2.1504 -2.0965 -2.0805 -1.9868 -1.9644 -1.9199 -1.9100 -1.8844 -1.8711 -1.7647 -1.7610 -1.7088 -1.6939 -1.5922 -1.5835 -1.4354 -1.4214 -1.3458 -1.3198 -1.2696 -1.2610 -1.0742 -1.0426 -0.9847 -0.9591 -0.8682 -0.8565 -0.8202 -0.7990 -0.7171 -0.6899 -0.5372 -0.5200 -0.4665 -0.4634 -0.3663 -0.3514 -0.2373 -0.2308 -0.1994 -0.1818 0.1765 0.1831 0.2347 0.2454 0.3175 0.3265 1.6337 1.6684 1.7382 1.7673 1.8016 1.8302 5.0691 5.0703 5.2258 5.2283 5.3561 5.3601 5.8875 5.8919 6.2347 6.2404 6.3797 6.3832 6.5563 6.5625 6.6099 6.6131 6.6963 6.6995 7.1703 7.1710 7.4625 7.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3140-0.0377 ( 16345 PWs) bands (ev): -17.2648 -17.2648 -16.5520 -16.5518 -16.5446 -16.5444 -15.5945 -15.5945 -14.2238 -14.2232 -14.1667 -14.1654 -14.1375 -14.1360 -14.1127 -14.1119 -14.0817 -14.0803 -14.0625 -14.0616 -14.0416 -14.0381 -14.0299 -14.0249 -13.5985 -13.5984 -10.1888 -10.1886 -9.8733 -9.8732 -8.0856 -8.0805 -8.0670 -8.0619 -6.4964 -6.4963 -5.5964 -5.5902 -5.5349 -5.5290 -5.0120 -5.0104 -4.7489 -4.7473 -4.6690 -4.6644 -4.5931 -4.5880 -4.5071 -4.5045 -4.4392 -4.4377 -4.2993 -4.2966 -2.4237 -2.4168 -2.3041 -2.2946 -2.1758 -2.1551 -2.0987 -2.0931 -2.0507 -2.0317 -1.9781 -1.9637 -1.8572 -1.8418 -1.7495 -1.7323 -1.7082 -1.7029 -1.5378 -1.5206 -1.4384 -1.4307 -1.3632 -1.3521 -1.1629 -1.1501 -1.1258 -1.1022 -0.9871 -0.9808 -0.8976 -0.8862 -0.7692 -0.7556 -0.6726 -0.6638 -0.6175 -0.5979 -0.3926 -0.3838 -0.3634 -0.3537 -0.2974 -0.2814 -0.2220 -0.2057 0.2022 0.2066 0.2405 0.2440 0.3471 0.3507 1.5879 1.6443 1.6956 1.7566 1.7997 1.8397 5.0734 5.0750 5.2248 5.2268 5.3891 5.3949 5.9693 5.9727 6.1729 6.1764 6.4402 6.4455 6.5030 6.5039 6.6123 6.6164 6.6782 6.6795 7.2050 7.2075 7.3838 7.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3140 0.2967 ( 16327 PWs) bands (ev): -17.2586 -17.2586 -16.5528 -16.5522 -16.5496 -16.5490 -15.6064 -15.6064 -14.2374 -14.2374 -14.1560 -14.1542 -14.1439 -14.1438 -14.0937 -14.0936 -14.0793 -14.0784 -14.0745 -14.0744 -14.0319 -14.0279 -14.0216 -14.0160 -13.5982 -13.5982 -10.1938 -10.1934 -9.8783 -9.8779 -8.0886 -8.0826 -8.0806 -8.0746 -6.4471 -6.4470 -5.6090 -5.6018 -5.5298 -5.5227 -4.9862 -4.9860 -4.7332 -4.7314 -4.6262 -4.6238 -4.5907 -4.5888 -4.5579 -4.5568 -4.4301 -4.4288 -4.3620 -4.3616 -2.3401 -2.3286 -2.3284 -2.3238 -2.3186 -2.3134 -2.1198 -2.1125 -2.0166 -2.0128 -1.9963 -1.9961 -1.8496 -1.8422 -1.7861 -1.7778 -1.6410 -1.6301 -1.4941 -1.4848 -1.4444 -1.4328 -1.3486 -1.3252 -1.1863 -1.1788 -1.1706 -1.1452 -0.9188 -0.9159 -0.8938 -0.8880 -0.6895 -0.6865 -0.6811 -0.6471 -0.5855 -0.5610 -0.5334 -0.5081 -0.3777 -0.3552 -0.3064 -0.3039 -0.2746 -0.2674 0.2494 0.2521 0.3118 0.3324 0.3549 0.3742 1.6094 1.6456 1.7072 1.7168 1.7743 1.8225 5.1023 5.1039 5.2450 5.2460 5.3725 5.3796 5.9133 5.9136 6.2568 6.2631 6.4436 6.4504 6.4784 6.4790 6.5894 6.5965 6.6556 6.6653 7.1377 7.1402 7.4691 7.4693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3140-0.3722 ( 16336 PWs) bands (ev): -17.2555 -17.2555 -16.5630 -16.5629 -16.5511 -16.5510 -15.5866 -15.5866 -14.2519 -14.2518 -14.1644 -14.1641 -14.1465 -14.1459 -14.0979 -14.0967 -14.0755 -14.0744 -14.0510 -14.0502 -14.0392 -14.0388 -14.0273 -14.0260 -13.5945 -13.5944 -10.1292 -10.1291 -9.9277 -9.9276 -8.1277 -8.1256 -8.0706 -8.0685 -6.4294 -6.4293 -5.5784 -5.5713 -5.5524 -5.5455 -4.9637 -4.9620 -4.7500 -4.7457 -4.6814 -4.6795 -4.5876 -4.5815 -4.5080 -4.5040 -4.4708 -4.4669 -4.3226 -4.3179 -2.4460 -2.4423 -2.3016 -2.2969 -2.2108 -2.2022 -2.1187 -2.1054 -2.0368 -2.0276 -1.9162 -1.9026 -1.8536 -1.8417 -1.7815 -1.7670 -1.6840 -1.6711 -1.5883 -1.5744 -1.4209 -1.3993 -1.3818 -1.3526 -1.2194 -1.2079 -1.1272 -1.1097 -0.9324 -0.9277 -0.8333 -0.8318 -0.7989 -0.7936 -0.6883 -0.6797 -0.6370 -0.6269 -0.4780 -0.4608 -0.3274 -0.3213 -0.3013 -0.2871 -0.2227 -0.2161 0.2234 0.2252 0.3054 0.3157 0.3404 0.3456 1.6282 1.7061 1.7134 1.7787 1.8027 1.8231 5.0871 5.0883 5.1956 5.1974 5.3900 5.3946 5.8770 5.8784 6.2778 6.2828 6.3201 6.3257 6.5203 6.5240 6.6091 6.6126 6.6489 6.6539 7.2071 7.2084 7.4000 7.4023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3539 0.0000 ( 16340 PWs) bands (ev): -17.2631 -17.2631 -16.5646 -16.5642 -16.5383 -16.5379 -15.5844 -15.5844 -14.2333 -14.2331 -14.1638 -14.1633 -14.1433 -14.1420 -14.1160 -14.1149 -14.0804 -14.0795 -14.0508 -14.0499 -14.0457 -14.0449 -14.0290 -14.0279 -13.5966 -13.5965 -10.1407 -10.1406 -9.9185 -9.9184 -8.1226 -8.1175 -8.0354 -8.0299 -6.5009 -6.5008 -5.5845 -5.5817 -5.5298 -5.5269 -5.0175 -5.0154 -4.7452 -4.7448 -4.6662 -4.6613 -4.5977 -4.5916 -4.5131 -4.5098 -4.4457 -4.4423 -4.2815 -4.2776 -2.4496 -2.4426 -2.3203 -2.2995 -2.1735 -2.1504 -2.0965 -2.0805 -1.9868 -1.9644 -1.9199 -1.9100 -1.8844 -1.8711 -1.7647 -1.7610 -1.7088 -1.6939 -1.5922 -1.5835 -1.4354 -1.4214 -1.3458 -1.3198 -1.2696 -1.2610 -1.0742 -1.0426 -0.9847 -0.9591 -0.8682 -0.8565 -0.8202 -0.7990 -0.7171 -0.6899 -0.5372 -0.5200 -0.4665 -0.4634 -0.3663 -0.3514 -0.2373 -0.2308 -0.1994 -0.1817 0.1765 0.1831 0.2347 0.2454 0.3175 0.3266 1.6337 1.6684 1.7382 1.7673 1.8016 1.8302 5.0691 5.0702 5.2258 5.2283 5.3561 5.3601 5.8875 5.8919 6.2347 6.2404 6.3797 6.3832 6.5563 6.5626 6.6099 6.6131 6.6963 6.6995 7.1703 7.1710 7.4625 7.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3539 0.3345 ( 16336 PWs) bands (ev): -17.2555 -17.2555 -16.5630 -16.5629 -16.5511 -16.5510 -15.5866 -15.5866 -14.2519 -14.2518 -14.1644 -14.1641 -14.1465 -14.1459 -14.0979 -14.0967 -14.0755 -14.0744 -14.0510 -14.0502 -14.0392 -14.0388 -14.0273 -14.0260 -13.5945 -13.5944 -10.1292 -10.1291 -9.9277 -9.9276 -8.1277 -8.1256 -8.0706 -8.0685 -6.4294 -6.4293 -5.5784 -5.5713 -5.5524 -5.5455 -4.9637 -4.9620 -4.7500 -4.7457 -4.6814 -4.6795 -4.5876 -4.5815 -4.5080 -4.5040 -4.4708 -4.4669 -4.3226 -4.3179 -2.4460 -2.4423 -2.3016 -2.2969 -2.2108 -2.2022 -2.1187 -2.1054 -2.0368 -2.0276 -1.9162 -1.9026 -1.8536 -1.8417 -1.7815 -1.7670 -1.6840 -1.6711 -1.5883 -1.5744 -1.4209 -1.3993 -1.3818 -1.3526 -1.2194 -1.2079 -1.1272 -1.1097 -0.9324 -0.9277 -0.8333 -0.8318 -0.7989 -0.7936 -0.6883 -0.6797 -0.6370 -0.6269 -0.4780 -0.4608 -0.3274 -0.3213 -0.3013 -0.2871 -0.2227 -0.2161 0.2234 0.2252 0.3054 0.3157 0.3404 0.3456 1.6282 1.7061 1.7134 1.7787 1.8027 1.8231 5.0871 5.0883 5.1956 5.1974 5.3900 5.3946 5.8770 5.8784 6.2778 6.2828 6.3201 6.3257 6.5203 6.5240 6.6091 6.6126 6.6489 6.6539 7.2071 7.2084 7.4000 7.4023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3539-0.3345 ( 16336 PWs) bands (ev): -17.2555 -17.2555 -16.5630 -16.5629 -16.5511 -16.5510 -15.5866 -15.5866 -14.2519 -14.2518 -14.1644 -14.1641 -14.1465 -14.1459 -14.0979 -14.0967 -14.0755 -14.0744 -14.0510 -14.0502 -14.0392 -14.0388 -14.0273 -14.0260 -13.5945 -13.5944 -10.1292 -10.1291 -9.9277 -9.9276 -8.1277 -8.1256 -8.0706 -8.0685 -6.4294 -6.4293 -5.5784 -5.5713 -5.5524 -5.5455 -4.9637 -4.9620 -4.7500 -4.7457 -4.6814 -4.6795 -4.5876 -4.5815 -4.5080 -4.5040 -4.4708 -4.4669 -4.3226 -4.3179 -2.4460 -2.4423 -2.3016 -2.2969 -2.2108 -2.2022 -2.1187 -2.1054 -2.0368 -2.0276 -1.9162 -1.9026 -1.8536 -1.8417 -1.7815 -1.7670 -1.6840 -1.6711 -1.5883 -1.5744 -1.4209 -1.3993 -1.3818 -1.3526 -1.2194 -1.2079 -1.1272 -1.1097 -0.9324 -0.9277 -0.8333 -0.8318 -0.7989 -0.7936 -0.6883 -0.6797 -0.6370 -0.6269 -0.4780 -0.4608 -0.3274 -0.3213 -0.3013 -0.2871 -0.2227 -0.2161 0.2234 0.2252 0.3054 0.3157 0.3404 0.3456 1.6282 1.7061 1.7134 1.7787 1.8027 1.8231 5.0871 5.0883 5.1956 5.1974 5.3900 5.3946 5.8770 5.8784 6.2778 6.2828 6.3201 6.3257 6.5203 6.5240 6.6091 6.6126 6.6489 6.6539 7.2071 7.2084 7.4000 7.4023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4099 ev ! total energy = -498.94280222 Ry Harris-Foulkes estimate = -498.94280223 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.06449481 Ry hartree contribution = 145.24385833 Ry xc contribution = -154.74333226 Ry ewald contribution = -281.37883349 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file P4N3Cl11.save init_run : 10.64s CPU 6.01s WALL ( 1 calls) electrons : 234.19s CPU 164.46s WALL ( 1 calls) Called by init_run: wfcinit : 8.17s CPU 4.47s WALL ( 1 calls) potinit : 0.33s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 178.84s CPU 134.86s WALL ( 11 calls) sum_band : 44.84s CPU 23.61s WALL ( 11 calls) v_of_rho : 0.53s CPU 0.27s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.48s CPU 0.24s WALL ( 12 calls) newd : 9.93s CPU 5.65s WALL ( 12 calls) mix_rho : 0.43s CPU 0.22s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.40s WALL ( 322 calls) cegterg : 167.18s CPU 128.84s WALL ( 154 calls) Called by sum_band: sum_band:bec : 9.24s CPU 4.68s WALL ( 154 calls) addusdens : 3.26s CPU 2.02s WALL ( 11 calls) Called by *egterg: h_psi : 110.28s CPU 76.88s WALL ( 645 calls) s_psi : 14.97s CPU 11.30s WALL ( 645 calls) g_psi : 0.10s CPU 0.11s WALL ( 477 calls) cdiaghg : 31.18s CPU 29.45s WALL ( 631 calls) cegterg:over : 5.62s CPU 5.58s WALL ( 477 calls) cegterg:upda : 4.65s CPU 3.95s WALL ( 477 calls) cegterg:last : 1.39s CPU 1.36s WALL ( 154 calls) cdiaghg:chol : 1.24s CPU 1.19s WALL ( 631 calls) cdiaghg:inve : 0.92s CPU 0.91s WALL ( 631 calls) cdiaghg:para : 2.22s CPU 2.12s WALL ( 1262 calls) Called by h_psi: h_psi:vloc : 80.03s CPU 55.71s WALL ( 645 calls) h_psi:vnl : 30.04s CPU 21.03s WALL ( 645 calls) add_vuspsi : 16.23s CPU 11.41s WALL ( 645 calls) General routines calbec : 21.85s CPU 13.70s WALL ( 799 calls) fft : 2.03s CPU 1.05s WALL ( 356 calls) ffts : 0.14s CPU 0.08s WALL ( 92 calls) fftw : 96.69s CPU 63.57s WALL ( 271868 calls) interpolate : 0.46s CPU 0.24s WALL ( 92 calls) Parallel routines fft_scatter : 80.33s CPU 53.62s WALL ( 272316 calls) PWSCF : 4m13.76s CPU 3m 1.69s WALL This run was terminated on: 22:27:35 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=