Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:55 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 61 16 3212 2413 352 Max 75 62 17 3216 2428 361 Sum 2665 2209 595 115733 87095 12793 bravais-lattice index = 14 lattice parameter (alat) = 10.9094 a.u. unit-cell volume = 1174.6800 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.909388 celldm(2)= 1.000000 celldm(3)= 1.044691 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.044691 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.957221 ) PseudoPot. # 1 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 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 5 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 P 5.00 30.97380 P( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5223454 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5223454 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5223454 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2393053), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4786105), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2393053), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4786105), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2393053), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4786105), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2393053), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4786105), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2393053), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4786105), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 115733 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 87095 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 620, 96) NL pseudopotentials 1.04 Mb ( 310, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3216) G-vector shells 0.01 Mb ( 1412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.63 Mb ( 620, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.98702, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 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 14.9 secs total energy = -464.78475784 Ry Harris-Foulkes estimate = -467.00810095 Ry estimated scf accuracy < 3.17805834 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 3.9 total cpu time spent up to now is 23.8 secs total energy = -465.45215704 Ry Harris-Foulkes estimate = -466.90511736 Ry estimated scf accuracy < 2.96029350 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 1.4 total cpu time spent up to now is 29.6 secs total energy = -465.53036853 Ry Harris-Foulkes estimate = -465.73767951 Ry estimated scf accuracy < 0.34348955 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 4.4 total cpu time spent up to now is 39.4 secs total energy = -466.05738245 Ry Harris-Foulkes estimate = -466.38377901 Ry estimated scf accuracy < 1.02597454 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 2.9 total cpu time spent up to now is 45.8 secs total energy = -465.93412948 Ry Harris-Foulkes estimate = -466.09632307 Ry estimated scf accuracy < 0.34096969 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 3.5 total cpu time spent up to now is 53.6 secs total energy = -466.08225620 Ry Harris-Foulkes estimate = -466.10942038 Ry estimated scf accuracy < 0.05912386 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 3.3 total cpu time spent up to now is 60.3 secs total energy = -466.08516465 Ry Harris-Foulkes estimate = -466.08840609 Ry estimated scf accuracy < 0.00649825 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-06, avg # of iterations = 4.9 total cpu time spent up to now is 70.8 secs total energy = -466.09546178 Ry Harris-Foulkes estimate = -466.09654738 Ry estimated scf accuracy < 0.00880192 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 76.5 secs total energy = -466.09347431 Ry Harris-Foulkes estimate = -466.09551410 Ry estimated scf accuracy < 0.00623929 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-06, avg # of iterations = 2.5 total cpu time spent up to now is 82.8 secs total energy = -466.09377716 Ry Harris-Foulkes estimate = -466.09393029 Ry estimated scf accuracy < 0.00119143 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 3.3 total cpu time spent up to now is 90.2 secs total energy = -466.09412095 Ry Harris-Foulkes estimate = -466.09416801 Ry estimated scf accuracy < 0.00012301 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 2.8 total cpu time spent up to now is 96.6 secs total energy = -466.09412868 Ry Harris-Foulkes estimate = -466.09413415 Ry estimated scf accuracy < 0.00001837 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 105.2 secs total energy = -466.09414166 Ry Harris-Foulkes estimate = -466.09414269 Ry estimated scf accuracy < 0.00000206 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 3.9 total cpu time spent up to now is 112.2 secs total energy = -466.09414193 Ry Harris-Foulkes estimate = -466.09414199 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 4.1 total cpu time spent up to now is 121.8 secs total energy = -466.09414221 Ry Harris-Foulkes estimate = -466.09414239 Ry estimated scf accuracy < 0.00000076 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 4.0 total cpu time spent up to now is 129.9 secs total energy = -466.09414218 Ry Harris-Foulkes estimate = -466.09414224 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.3 total cpu time spent up to now is 136.1 secs total energy = -466.09414217 Ry Harris-Foulkes estimate = -466.09414219 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 143.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10895 PWs) bands (ev): -46.2817 -46.2817 -46.2708 -46.2708 -18.3994 -18.3994 -18.3392 -18.3392 -18.2111 -18.2111 -18.1844 -18.1844 -18.1394 -18.1394 -18.1156 -18.1156 -17.5265 -17.5265 -17.0441 -17.0441 -15.2187 -15.2187 -14.8842 -14.8842 -14.8773 -14.8773 -14.8608 -14.8608 -14.8524 -14.8524 -14.6621 -14.6621 -5.6291 -5.6291 -5.3273 -5.3273 -5.3204 -5.3204 -5.1204 -5.1204 -5.1130 -5.1130 -5.0314 -5.0314 -3.0621 -3.0621 -2.8153 -2.8153 -1.6203 -1.6203 -1.6173 -1.6173 -1.1678 -1.1678 -1.1634 -1.1634 0.3331 0.3331 0.4465 0.4465 0.4521 0.4521 0.9887 0.9887 1.0071 1.0071 1.0733 1.0733 1.4937 1.4937 1.4966 1.4966 1.5840 1.5840 1.5960 1.5960 2.2836 2.2836 2.3989 2.3989 7.6261 7.6261 10.4921 10.4921 10.9481 10.9481 11.4835 11.4835 11.4924 11.4924 11.4953 11.4953 11.5066 11.5066 11.6392 11.6392 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 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 0.2393 ( 10890 PWs) bands (ev): -46.2801 -46.2801 -46.2724 -46.2724 -18.3827 -18.3826 -18.3404 -18.3402 -18.2081 -18.2080 -18.1780 -18.1777 -18.1461 -18.1459 -18.1420 -18.1419 -17.4597 -17.4597 -17.1228 -17.1228 -15.1308 -15.1307 -14.8906 -14.8834 -14.8740 -14.8705 -14.8657 -14.8634 -14.8540 -14.8458 -14.7399 -14.7399 -5.5285 -5.5283 -5.4265 -5.4194 -5.2921 -5.2847 -5.1784 -5.1715 -5.0996 -5.0992 -5.0195 -5.0123 -3.0060 -3.0055 -2.8177 -2.8171 -1.6704 -1.6670 -1.4270 -1.4242 -1.3333 -1.3289 -1.1237 -1.1200 0.3546 0.3551 0.4792 0.4853 0.5887 0.5961 0.8425 0.8437 0.8896 0.9004 0.9606 0.9752 1.4593 1.4658 1.5393 1.5431 1.5442 1.5562 1.5907 1.6014 2.2967 2.2975 2.3801 2.3807 8.1215 8.1216 10.0071 10.0072 10.9379 10.9384 11.1492 11.1589 11.3209 11.3213 11.3304 11.3316 11.3434 11.3468 11.4341 11.4420 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 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 0.0000-0.4786 ( 10866 PWs) bands (ev): -46.2762 -46.2762 -46.2762 -46.2762 -18.3528 -18.3528 -18.3526 -18.3526 -18.1873 -18.1873 -18.1871 -18.1871 -18.1621 -18.1621 -18.1617 -18.1617 -17.2972 -17.2972 -17.2972 -17.2972 -14.9308 -14.9308 -14.9308 -14.9308 -14.8861 -14.8861 -14.8785 -14.8785 -14.8578 -14.8578 -14.8502 -14.8502 -5.4174 -5.4174 -5.4102 -5.4102 -5.2990 -5.2990 -5.2986 -5.2986 -5.0516 -5.0516 -5.0447 -5.0447 -2.8817 -2.8817 -2.8810 -2.8810 -1.5417 -1.5417 -1.5378 -1.5378 -1.2244 -1.2244 -1.2214 -1.2214 0.4992 0.4992 0.4997 0.4997 0.6696 0.6696 0.6780 0.6780 0.8065 0.8065 0.8177 0.8177 1.4881 1.4881 1.4984 1.4984 1.5701 1.5701 1.5777 1.5777 2.3357 2.3357 2.3365 2.3365 9.1977 9.1977 9.1977 9.1977 10.7072 10.7072 10.7073 10.7073 11.0915 11.0915 11.1001 11.1001 11.2843 11.2843 11.2910 11.2910 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 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 0.2309-0.0000 ( 10859 PWs) bands (ev): -46.2816 -46.2816 -46.2708 -46.2708 -18.3957 -18.3940 -18.3450 -18.3443 -18.2103 -18.2082 -18.1925 -18.1923 -18.1396 -18.1396 -18.1173 -18.1164 -17.4611 -17.4607 -17.0834 -17.0827 -15.2449 -15.2429 -14.9518 -14.9488 -14.8826 -14.8823 -14.8753 -14.8749 -14.8143 -14.8123 -14.6360 -14.6330 -5.6295 -5.6272 -5.4454 -5.4435 -5.2946 -5.2945 -5.1039 -5.1037 -4.9916 -4.9889 -4.8486 -4.8458 -2.9805 -2.9797 -2.7914 -2.7877 -1.6685 -1.6642 -1.5902 -1.5886 -1.2859 -1.2856 -1.1906 -1.1900 0.1716 0.1810 0.4840 0.4850 0.6601 0.6670 0.7697 0.7739 0.9548 0.9613 1.0506 1.0580 1.3360 1.3398 1.3893 1.3919 1.5371 1.5388 1.6266 1.6270 2.2459 2.2483 2.3580 2.3622 8.0436 8.0442 10.4858 10.4875 11.1339 11.1343 11.1818 11.1915 11.2884 11.2944 11.5340 11.5366 11.6612 11.6619 11.9105 11.9115 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 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 0.2309 0.2393 ( 10876 PWs) bands (ev): -46.2801 -46.2801 -46.2724 -46.2724 -18.3800 -18.3783 -18.3446 -18.3436 -18.2074 -18.2052 -18.1854 -18.1847 -18.1473 -18.1469 -18.1410 -18.1400 -17.4082 -17.4077 -17.1428 -17.1422 -15.1895 -15.1879 -14.9806 -14.9782 -14.8821 -14.8808 -14.8738 -14.8725 -14.7997 -14.7976 -14.6767 -14.6746 -5.5628 -5.5609 -5.4642 -5.4605 -5.2459 -5.2428 -5.1978 -5.1929 -4.9571 -4.9528 -4.8817 -4.8796 -2.9217 -2.9208 -2.7764 -2.7733 -1.6783 -1.6746 -1.4684 -1.4659 -1.3933 -1.3898 -1.1961 -1.1934 0.1866 0.1941 0.5450 0.5473 0.5807 0.5818 0.7205 0.7278 0.8853 0.8927 1.0136 1.0220 1.3666 1.3706 1.4131 1.4173 1.5078 1.5124 1.5962 1.5983 2.2635 2.2652 2.3421 2.3454 8.4900 8.4907 10.1438 10.1448 10.8852 10.8861 11.0070 11.0128 11.3069 11.3165 11.4399 11.4476 11.5224 11.5259 11.5489 11.5522 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 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 0.2309-0.4786 ( 10856 PWs) bands (ev): -46.2762 -46.2762 -46.2762 -46.2762 -18.3533 -18.3533 -18.3519 -18.3519 -18.1874 -18.1874 -18.1854 -18.1854 -18.1643 -18.1643 -18.1637 -18.1637 -17.2787 -17.2787 -17.2782 -17.2782 -15.0706 -15.0706 -15.0701 -15.0701 -14.8765 -14.8765 -14.8757 -14.8757 -14.7513 -14.7513 -14.7506 -14.7506 -5.4789 -5.4789 -5.4755 -5.4755 -5.2339 -5.2339 -5.2309 -5.2309 -4.9390 -4.9390 -4.9336 -4.9336 -2.8091 -2.8091 -2.8074 -2.8074 -1.5735 -1.5735 -1.5700 -1.5700 -1.2941 -1.2941 -1.2912 -1.2912 0.2933 0.2933 0.2968 0.2968 0.7092 0.7092 0.7157 0.7157 0.8806 0.8806 0.8897 0.8897 1.4275 1.4275 1.4355 1.4355 1.5129 1.5129 1.5180 1.5180 2.3038 2.3038 2.3052 2.3052 9.4712 9.4712 9.4729 9.4729 10.6441 10.6441 10.6520 10.6520 11.2268 11.2268 11.2376 11.2376 11.3691 11.3691 11.3718 11.3718 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 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 0.4619-0.0000 ( 10850 PWs) bands (ev): -46.2816 -46.2816 -46.2708 -46.2708 -18.3886 -18.3875 -18.3532 -18.3527 -18.2083 -18.2074 -18.2008 -18.2001 -18.1401 -18.1401 -18.1184 -18.1179 -17.3279 -17.3277 -17.1747 -17.1742 -15.2549 -15.2532 -15.0858 -15.0836 -14.9100 -14.9095 -14.8837 -14.8837 -14.7317 -14.7302 -14.6115 -14.6097 -5.6349 -5.6337 -5.5210 -5.5203 -5.2203 -5.2202 -5.0990 -5.0988 -4.7938 -4.7916 -4.6644 -4.6624 -2.8638 -2.8632 -2.6537 -2.6510 -1.7917 -1.7880 -1.5872 -1.5866 -1.4376 -1.4363 -1.2512 -1.2502 0.1469 0.1562 0.3703 0.3768 0.5699 0.5705 0.8203 0.8231 0.9023 0.9079 0.9798 0.9846 1.0876 1.0890 1.2381 1.2395 1.4771 1.4789 1.6499 1.6500 2.2124 2.2167 2.2693 2.2748 8.9784 8.9788 10.0676 10.0685 11.0855 11.0910 11.1420 11.1481 11.4736 11.4803 11.6802 11.6926 11.7961 11.8047 12.0241 12.0274 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 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 0.4619 0.2393 ( 10883 PWs) bands (ev): -46.2801 -46.2801 -46.2724 -46.2724 -18.3744 -18.3733 -18.3505 -18.3495 -18.2046 -18.2034 -18.1935 -18.1924 -18.1495 -18.1488 -18.1394 -18.1389 -17.3038 -17.3035 -17.1951 -17.1946 -15.2388 -15.2375 -15.1169 -15.1155 -14.9000 -14.8996 -14.8863 -14.8860 -14.7161 -14.7150 -14.6291 -14.6278 -5.5880 -5.5870 -5.4977 -5.4974 -5.1963 -5.1957 -5.1371 -5.1354 -4.8047 -4.8032 -4.7049 -4.7034 -2.7858 -2.7850 -2.6320 -2.6297 -1.7590 -1.7555 -1.6011 -1.6006 -1.4353 -1.4334 -1.2915 -1.2906 0.0803 0.0865 0.2263 0.2291 0.6074 0.6092 0.8223 0.8240 0.8831 0.8868 0.9831 0.9869 1.1889 1.1911 1.2872 1.2893 1.4459 1.4478 1.5891 1.5901 2.2239 2.2266 2.2641 2.2678 9.3069 9.3079 10.1242 10.1250 10.7225 10.7239 10.9464 10.9486 11.4562 11.4686 11.5646 11.5760 11.7587 11.7686 11.8440 11.8530 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 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 0.4619-0.4786 ( 10896 PWs) bands (ev): -46.2763 -46.2763 -46.2763 -46.2763 -18.3531 -18.3531 -18.3520 -18.3520 -18.1856 -18.1856 -18.1841 -18.1841 -18.1683 -18.1683 -18.1673 -18.1673 -17.2476 -17.2476 -17.2472 -17.2472 -15.1852 -15.1852 -15.1849 -15.1849 -14.8897 -14.8897 -14.8893 -14.8893 -14.6731 -14.6731 -14.6728 -14.6728 -5.5067 -5.5067 -5.5053 -5.5053 -5.1726 -5.1726 -5.1713 -5.1713 -4.7833 -4.7833 -4.7809 -4.7809 -2.6562 -2.6562 -2.6548 -2.6548 -1.6765 -1.6765 -1.6747 -1.6747 -1.3771 -1.3771 -1.3761 -1.3761 0.0475 0.0475 0.0493 0.0493 0.7160 0.7160 0.7186 0.7186 0.9592 0.9592 0.9629 0.9629 1.3122 1.3122 1.3177 1.3177 1.4522 1.4522 1.4561 1.4561 2.2479 2.2479 2.2486 2.2486 9.9889 9.9889 9.9918 9.9918 10.5620 10.5620 10.5684 10.5684 11.3435 11.3435 11.3494 11.3494 11.6919 11.6919 11.6956 11.6956 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 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 = 0.2000 0.3464-0.0000 ( 10898 PWs) bands (ev): -46.2817 -46.2817 -46.2708 -46.2708 -18.3899 -18.3881 -18.3516 -18.3508 -18.2082 -18.2064 -18.2007 -18.2005 -18.1400 -18.1400 -18.1187 -18.1179 -17.3641 -17.3637 -17.1459 -17.1453 -15.2497 -15.2472 -15.0638 -15.0606 -14.9466 -14.9458 -14.8526 -14.8524 -14.7338 -14.7309 -14.6197 -14.6166 -5.6246 -5.6223 -5.5178 -5.5158 -5.2839 -5.2837 -5.0307 -5.0295 -4.8503 -4.8467 -4.7026 -4.6996 -2.8469 -2.8458 -2.7288 -2.7241 -1.7935 -1.7887 -1.5618 -1.5586 -1.3916 -1.3901 -1.2586 -1.2574 0.1405 0.1498 0.4909 0.4964 0.5329 0.5347 0.8149 0.8222 0.8753 0.8814 1.0178 1.0243 1.0855 1.0887 1.3196 1.3261 1.4910 1.4938 1.6252 1.6279 2.2024 2.2060 2.2869 2.2924 8.7268 8.7275 10.3678 10.3693 10.8313 10.8363 11.2785 11.2791 11.3952 11.4060 11.5366 11.5468 11.8915 11.8965 11.9994 12.0071 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 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 = 0.2000 0.3464 0.2393 ( 10886 PWs) bands (ev): -46.2801 -46.2801 -46.2724 -46.2724 -18.3756 -18.3737 -18.3493 -18.3481 -18.2050 -18.2030 -18.1931 -18.1920 -18.1486 -18.1480 -18.1402 -18.1392 -17.3315 -17.3311 -17.1772 -17.1766 -15.2254 -15.2236 -15.0928 -15.0907 -14.9319 -14.9314 -14.8658 -14.8655 -14.7179 -14.7158 -14.6384 -14.6363 -5.5791 -5.5773 -5.4997 -5.4987 -5.2498 -5.2487 -5.0893 -5.0871 -4.8454 -4.8431 -4.7392 -4.7371 -2.7859 -2.7848 -2.6946 -2.6906 -1.7633 -1.7589 -1.5679 -1.5657 -1.4094 -1.4079 -1.2801 -1.2790 0.1019 0.1088 0.3203 0.3227 0.5798 0.5817 0.8210 0.8236 0.8520 0.8556 1.0202 1.0252 1.1819 1.1845 1.3435 1.3491 1.4772 1.4795 1.5661 1.5683 2.2145 2.2165 2.2817 2.2852 9.0919 9.0929 10.2366 10.2377 10.7405 10.7441 11.0503 11.0532 11.2259 11.2344 11.4982 11.5066 11.7590 11.7651 11.8362 11.8435 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 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 = 0.2000 0.3464-0.4786 ( 10860 PWs) bands (ev): -46.2762 -46.2762 -46.2762 -46.2762 -18.3550 -18.3550 -18.3499 -18.3499 -18.1863 -18.1863 -18.1840 -18.1840 -18.1701 -18.1701 -18.1639 -18.1639 -17.2546 -17.2546 -17.2525 -17.2525 -15.1615 -15.1615 -15.1600 -15.1600 -14.9006 -14.9006 -14.8955 -14.8955 -14.6805 -14.6805 -14.6772 -14.6772 -5.5074 -5.5074 -5.5047 -5.5047 -5.1785 -5.1785 -5.1738 -5.1738 -4.8151 -4.8151 -4.8110 -4.8110 -2.6893 -2.6893 -2.6873 -2.6873 -1.6695 -1.6695 -1.6661 -1.6661 -1.3507 -1.3507 -1.3483 -1.3483 0.1077 0.1077 0.1131 0.1131 0.6984 0.6984 0.7063 0.7063 0.9493 0.9493 0.9552 0.9552 1.3460 1.3460 1.3514 1.3514 1.4543 1.4543 1.4579 1.4579 2.2522 2.2522 2.2534 2.2534 9.8767 9.8767 9.8797 9.8797 10.6283 10.6283 10.6376 10.6376 11.2047 11.2047 11.2142 11.2142 11.7064 11.7064 11.7120 11.7120 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 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 = 0.2000 0.5774-0.0000 ( 10862 PWs) bands (ev): -46.2817 -46.2817 -46.2708 -46.2708 -18.3858 -18.3849 -18.3547 -18.3541 -18.2078 -18.2077 -18.2032 -18.2028 -18.1401 -18.1401 -18.1192 -18.1190 -17.2711 -17.2709 -17.2165 -17.2165 -15.2265 -15.2251 -15.1439 -15.1423 -14.9887 -14.9881 -14.8468 -14.8467 -14.6785 -14.6763 -14.6185 -14.6168 -5.6153 -5.6139 -5.5525 -5.5510 -5.2776 -5.2773 -4.9864 -4.9855 -4.7333 -4.7306 -4.6558 -4.6539 -2.7596 -2.7588 -2.6252 -2.6239 -1.9372 -1.9354 -1.6052 -1.6037 -1.3946 -1.3923 -1.3007 -1.2983 0.2168 0.2219 0.2845 0.2871 0.5745 0.5760 0.8155 0.8174 0.8953 0.9037 0.9218 0.9346 0.9896 0.9976 1.2882 1.2930 1.4342 1.4370 1.6360 1.6371 2.1951 2.1974 2.2152 2.2184 9.5185 9.5191 9.9176 9.9189 10.6906 10.6941 11.2145 11.2168 11.4569 11.4606 11.8016 11.8079 11.8942 11.9015 11.9518 11.9613 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 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 = 0.2000 0.5774 0.2393 ( 10879 PWs) bands (ev): -46.2801 -46.2801 -46.2724 -46.2724 -18.3725 -18.3716 -18.3514 -18.3503 -18.2027 -18.2024 -18.1969 -18.1959 -18.1493 -18.1486 -18.1398 -18.1394 -17.2605 -17.2602 -17.2214 -17.2213 -15.2246 -15.2236 -15.1646 -15.1635 -14.9664 -14.9660 -14.8667 -14.8665 -14.6682 -14.6666 -14.6247 -14.6233 -5.5794 -5.5774 -5.5190 -5.5174 -5.2389 -5.2387 -5.0357 -5.0349 -4.7578 -4.7549 -4.6852 -4.6825 -2.6921 -2.6913 -2.5935 -2.5924 -1.8910 -1.8891 -1.6558 -1.6546 -1.3862 -1.3846 -1.3203 -1.3182 0.1032 0.1063 0.1555 0.1572 0.6007 0.6033 0.7811 0.7827 0.9432 0.9463 0.9599 0.9641 1.0795 1.0815 1.3286 1.3319 1.4335 1.4358 1.5537 1.5551 2.1797 2.1804 2.2402 2.2409 9.7504 9.7509 10.0525 10.0527 10.6183 10.6203 11.0814 11.0859 11.2700 11.2711 11.5143 11.5196 11.9242 11.9331 11.9952 12.0051 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 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 = 0.2000 0.5774-0.4786 ( 10906 PWs) bands (ev): -46.2763 -46.2763 -46.2763 -46.2763 -18.3563 -18.3563 -18.3484 -18.3484 -18.1844 -18.1844 -18.1837 -18.1837 -18.1745 -18.1745 -18.1640 -18.1640 -17.2396 -17.2396 -17.2363 -17.2363 -15.2045 -15.2045 -15.2029 -15.2029 -14.9182 -14.9182 -14.9124 -14.9124 -14.6457 -14.6457 -14.6421 -14.6421 -5.5140 -5.5140 -5.5113 -5.5113 -5.1450 -5.1450 -5.1392 -5.1392 -4.7491 -4.7491 -4.7454 -4.7454 -2.5902 -2.5902 -2.5895 -2.5895 -1.7770 -1.7770 -1.7737 -1.7737 -1.3600 -1.3600 -1.3578 -1.3578 0.0100 0.0100 0.0169 0.0169 0.6853 0.6853 0.6943 0.6943 0.9841 0.9841 0.9861 0.9861 1.2934 1.2934 1.2986 1.2986 1.4209 1.4209 1.4256 1.4256 2.2153 2.2153 2.2158 2.2158 10.1447 10.1447 10.1455 10.1455 10.7111 10.7111 10.7161 10.7161 11.1836 11.1836 11.1863 11.1863 11.9313 11.9313 11.9357 11.9357 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 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 4.7592 ev ! total energy = -466.09414219 Ry Harris-Foulkes estimate = -466.09414219 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -278.90918507 Ry hartree contribution = 175.32181964 Ry xc contribution = -100.40258227 Ry ewald contribution = -262.10419449 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file NaPH3NO3.save init_run : 6.67s CPU 3.57s WALL ( 1 calls) electrons : 236.36s CPU 137.72s WALL ( 1 calls) Called by init_run: wfcinit : 5.11s CPU 2.66s WALL ( 1 calls) potinit : 0.36s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 191.89s CPU 113.99s WALL ( 18 calls) sum_band : 39.60s CPU 20.83s WALL ( 18 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.20s CPU 0.11s WALL ( 19 calls) newd : 4.38s CPU 2.65s WALL ( 19 calls) mix_rho : 0.26s CPU 0.14s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.44s WALL ( 555 calls) cegterg : 185.04s CPU 110.43s WALL ( 270 calls) Called by sum_band: sum_band:bec : 3.25s CPU 1.64s WALL ( 270 calls) addusdens : 2.28s CPU 1.52s WALL ( 18 calls) Called by *egterg: h_psi : 124.94s CPU 68.65s WALL ( 1170 calls) s_psi : 9.46s CPU 5.35s WALL ( 1170 calls) g_psi : 0.27s CPU 0.17s WALL ( 885 calls) cdiaghg : 27.90s CPU 21.38s WALL ( 1155 calls) cegterg:over : 8.28s CPU 5.62s WALL ( 885 calls) cegterg:upda : 7.91s CPU 5.06s WALL ( 885 calls) cegterg:last : 1.79s CPU 1.56s WALL ( 270 calls) cdiaghg:chol : 1.54s CPU 1.26s WALL ( 1155 calls) cdiaghg:inve : 1.21s CPU 0.91s WALL ( 1155 calls) cdiaghg:para : 1.85s CPU 1.57s WALL ( 2310 calls) Called by h_psi: h_psi:vloc : 103.20s CPU 56.33s WALL ( 1170 calls) h_psi:vnl : 21.25s CPU 12.04s WALL ( 1170 calls) add_vuspsi : 10.99s CPU 6.14s WALL ( 1170 calls) General routines calbec : 14.63s CPU 8.12s WALL ( 1440 calls) fft : 0.55s CPU 0.30s WALL ( 573 calls) ffts : 0.13s CPU 0.07s WALL ( 148 calls) fftw : 122.54s CPU 66.15s WALL ( 332472 calls) interpolate : 0.25s CPU 0.12s WALL ( 148 calls) Parallel routines fft_scatter : 50.85s CPU 28.05s WALL ( 333193 calls) PWSCF : 4m 7.62s CPU 2m27.17s WALL This run was terminated on: 4: 2:22 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=