Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:48 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 102 59 17 2786 1227 191 Max 103 60 18 2789 1242 193 Sum 3705 2145 621 100337 44439 6933 bravais-lattice index = 14 lattice parameter (alat) = 11.9803 a.u. unit-cell volume = 1018.7310 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.980296 celldm(2)= 1.000000 celldm(3)= 0.592457 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.592457 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.687886 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2411266), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.4822532), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7233797), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2411266), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.4822532), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7233797), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2411266), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.4822532), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7233797), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2411266), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.4822532), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7233797), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2411266), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.4822532), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7233797), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2411266), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.4822532), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7233797), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 100337 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 44439 G-vectors FFT dimensions: ( 54, 54, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 326, 68) NL pseudopotentials 0.42 Mb ( 163, 168) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2789) G-vector shells 0.01 Mb ( 1353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 326, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.35 Mb ( 168, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 55.99989, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 12.1 secs total energy = -247.09433076 Ry Harris-Foulkes estimate = -249.27930367 Ry estimated scf accuracy < 3.14002568 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-03, avg # of iterations = 4.0 total cpu time spent up to now is 19.3 secs total energy = -247.58010970 Ry Harris-Foulkes estimate = -249.26348806 Ry estimated scf accuracy < 3.42397155 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-03, avg # of iterations = 3.4 total cpu time spent up to now is 24.9 secs total energy = -248.24531241 Ry Harris-Foulkes estimate = -248.27929427 Ry estimated scf accuracy < 0.07062755 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 4.2 total cpu time spent up to now is 33.4 secs total energy = -248.38423700 Ry Harris-Foulkes estimate = -248.41231683 Ry estimated scf accuracy < 0.06192684 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.5 total cpu time spent up to now is 37.8 secs total energy = -248.39046193 Ry Harris-Foulkes estimate = -248.39179481 Ry estimated scf accuracy < 0.00311973 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 5.9 total cpu time spent up to now is 47.2 secs total energy = -248.39593698 Ry Harris-Foulkes estimate = -248.39825370 Ry estimated scf accuracy < 0.00650400 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 3.1 total cpu time spent up to now is 52.6 secs total energy = -248.39609120 Ry Harris-Foulkes estimate = -248.39647629 Ry estimated scf accuracy < 0.00079386 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.4 total cpu time spent up to now is 59.7 secs total energy = -248.39656002 Ry Harris-Foulkes estimate = -248.39667433 Ry estimated scf accuracy < 0.00027144 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 2.3 total cpu time spent up to now is 64.6 secs total energy = -248.39657610 Ry Harris-Foulkes estimate = -248.39658949 Ry estimated scf accuracy < 0.00003117 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-08, avg # of iterations = 4.0 total cpu time spent up to now is 71.6 secs total energy = -248.39660581 Ry Harris-Foulkes estimate = -248.39661140 Ry estimated scf accuracy < 0.00001766 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 76.0 secs total energy = -248.39660474 Ry Harris-Foulkes estimate = -248.39660666 Ry estimated scf accuracy < 0.00000471 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 82.0 secs total energy = -248.39660685 Ry Harris-Foulkes estimate = -248.39660695 Ry estimated scf accuracy < 0.00000046 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-10, avg # of iterations = 3.2 total cpu time spent up to now is 87.6 secs total energy = -248.39660688 Ry Harris-Foulkes estimate = -248.39660692 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 2.3 total cpu time spent up to now is 92.5 secs total energy = -248.39660687 Ry Harris-Foulkes estimate = -248.39660689 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.2 total cpu time spent up to now is 97.6 secs total energy = -248.39660687 Ry Harris-Foulkes estimate = -248.39660687 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 3.5 total cpu time spent up to now is 104.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5535 PWs) bands (ev): -19.8225 -19.8225 -19.5989 -19.5989 -19.1557 -19.1557 -19.0268 -19.0268 -16.4211 -16.4211 -16.4209 -16.4209 -9.9754 -9.9754 -9.6361 -9.6361 -8.1554 -8.1554 -8.1465 -8.1465 -8.0373 -8.0373 -8.0288 -8.0288 -6.9889 -6.9889 -6.8925 -6.8925 -3.9741 -3.9741 -3.9500 -3.9500 -3.6938 -3.6938 -3.4573 -3.4573 -3.1045 -3.1045 -3.0792 -3.0792 -0.1138 -0.1138 -0.0690 -0.0690 -0.0628 -0.0628 0.5451 0.5451 0.8519 0.8519 0.8568 0.8568 3.0538 3.0538 3.0616 3.0616 5.9668 5.9668 6.3253 6.3253 6.3366 6.3366 6.9937 6.9937 8.3953 8.3953 10.2775 10.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2411 ( 5503 PWs) bands (ev): -19.7879 -19.7879 -19.5833 -19.5833 -19.1458 -19.1458 -19.0370 -19.0370 -16.4098 -16.4098 -16.4095 -16.4095 -10.0294 -10.0294 -9.7253 -9.7253 -8.1446 -8.1446 -8.1358 -8.1358 -8.0406 -8.0406 -8.0323 -8.0323 -7.0659 -7.0659 -6.9509 -6.9509 -4.0088 -4.0088 -3.9856 -3.9856 -3.7507 -3.7507 -3.5536 -3.5536 -3.1065 -3.1065 -3.0818 -3.0818 -0.0375 -0.0375 0.0915 0.0915 0.1072 0.1072 0.5558 0.5558 0.7822 0.7822 0.7870 0.7870 3.0014 3.0014 3.0090 3.0090 6.0029 6.0029 6.5772 6.5772 6.5882 6.5882 6.9395 6.9395 8.6672 8.6672 10.4465 10.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4823 ( 5564 PWs) bands (ev): -19.7011 -19.7011 -19.5503 -19.5503 -19.1237 -19.1237 -19.0664 -19.0664 -16.3842 -16.3842 -16.3839 -16.3839 -10.1460 -10.1460 -9.9253 -9.9253 -8.1357 -8.1357 -8.1276 -8.1276 -8.0341 -8.0341 -8.0258 -8.0258 -7.2340 -7.2340 -7.0894 -7.0894 -4.0852 -4.0852 -4.0637 -4.0637 -3.8331 -3.8331 -3.7241 -3.7241 -3.1110 -3.1110 -3.0872 -3.0872 0.1367 0.1367 0.3821 0.3821 0.4130 0.4130 0.5727 0.5727 0.6468 0.6468 0.6513 0.6513 2.8851 2.8851 2.8923 2.8923 6.1208 6.1208 6.9645 6.9645 7.1380 7.1380 7.1469 7.1469 9.2983 9.2983 10.8877 10.8877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7234 ( 5560 PWs) bands (ev): -19.6138 -19.6138 -19.5310 -19.5310 -19.1058 -19.1058 -19.0993 -19.0993 -16.3633 -16.3633 -16.3630 -16.3630 -10.2298 -10.2298 -10.0907 -10.0907 -8.1447 -8.1447 -8.1368 -8.1368 -8.0137 -8.0137 -8.0050 -8.0050 -7.3637 -7.3637 -7.2053 -7.2053 -4.1447 -4.1447 -4.1244 -4.1244 -3.8629 -3.8629 -3.8310 -3.8310 -3.1146 -3.1146 -3.0914 -3.0914 0.2884 0.2884 0.5487 0.5487 0.5557 0.5557 0.5688 0.5688 0.5738 0.5738 0.5856 0.5856 2.7932 2.7932 2.8002 2.8002 6.2637 6.2637 7.0963 7.0963 7.5871 7.5871 7.5956 7.5956 10.0604 10.0604 10.5243 10.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 5530 PWs) bands (ev): -19.7825 -19.7824 -19.6178 -19.6177 -19.1592 -19.1592 -19.0614 -19.0612 -16.4088 -16.4088 -16.4082 -16.4081 -9.9509 -9.9504 -9.7127 -9.7127 -8.1309 -8.1306 -8.1004 -8.0992 -8.0474 -8.0471 -8.0114 -8.0108 -6.9965 -6.9964 -6.9250 -6.9241 -3.9699 -3.9577 -3.9244 -3.9200 -3.7581 -3.7327 -3.5278 -3.5196 -3.0910 -3.0644 -3.0595 -3.0302 -0.0657 -0.0649 -0.0583 -0.0579 0.0361 0.0366 0.4996 0.5007 0.8173 0.8193 0.8290 0.8308 3.0375 3.0401 3.0447 3.0478 6.0614 6.0809 6.2060 6.2072 6.3619 6.3741 6.9615 6.9701 8.6574 8.6578 10.1948 10.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2411 ( 5540 PWs) bands (ev): -19.7510 -19.7509 -19.6009 -19.6009 -19.1495 -19.1495 -19.0669 -19.0668 -16.3993 -16.3992 -16.3987 -16.3986 -10.0129 -10.0126 -9.8005 -9.8004 -8.1262 -8.1215 -8.0827 -8.0790 -8.0506 -8.0478 -8.0044 -8.0007 -7.0717 -7.0716 -6.9859 -6.9849 -4.0162 -4.0015 -3.9659 -3.9625 -3.7942 -3.7718 -3.6132 -3.6077 -3.0956 -3.0756 -3.0597 -3.0382 0.0653 0.0658 0.0943 0.0950 0.1301 0.1303 0.5020 0.5035 0.7459 0.7489 0.7608 0.7629 2.9813 2.9861 2.9887 2.9930 6.1891 6.2075 6.4755 6.4763 6.5310 6.5423 6.9433 6.9520 8.8788 8.8789 10.3069 10.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4823 ( 5534 PWs) bands (ev): -19.6734 -19.6733 -19.5640 -19.5640 -19.1276 -19.1276 -19.0844 -19.0844 -16.3777 -16.3775 -16.3773 -16.3771 -10.1485 -10.1481 -9.9956 -9.9956 -8.1160 -8.1121 -8.0692 -8.0686 -8.0270 -8.0251 -7.9787 -7.9761 -7.2355 -7.2353 -7.1254 -7.1242 -4.1086 -4.0896 -4.0631 -4.0550 -3.8658 -3.8461 -3.7752 -3.7735 -3.0885 -3.0722 -3.0548 -3.0395 0.1961 0.1968 0.3627 0.3676 0.4177 0.4202 0.4980 0.5012 0.6206 0.6273 0.6465 0.6505 2.8581 2.8630 2.8646 2.8688 6.3374 6.3478 6.9546 6.9574 7.0839 7.0930 7.1153 7.1214 9.4157 9.4163 10.4924 10.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7234 ( 5552 PWs) bands (ev): -19.5982 -19.5982 -19.5390 -19.5390 -19.1101 -19.1101 -19.1056 -19.1055 -16.3602 -16.3600 -16.3599 -16.3598 -10.2496 -10.2493 -10.1543 -10.1542 -8.1139 -8.1123 -8.0752 -8.0746 -7.9957 -7.9942 -7.9508 -7.9498 -7.3623 -7.3621 -7.2386 -7.2373 -4.1690 -4.1479 -4.1430 -4.1319 -3.9149 -3.8945 -3.8809 -3.8783 -3.0730 -3.0554 -3.0483 -3.0338 0.2983 0.3008 0.4406 0.4536 0.4617 0.4725 0.5343 0.5386 0.6192 0.6266 0.6541 0.6624 2.7591 2.7644 2.7666 2.7719 6.4590 6.4670 7.0814 7.0871 7.5788 7.5826 7.5890 7.5904 10.0297 10.0318 10.3421 10.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5550 PWs) bands (ev): -19.6905 -19.6905 -19.6904 -19.6904 -19.1283 -19.1283 -19.1282 -19.1282 -16.3961 -16.3961 -16.3959 -16.3959 -9.8569 -9.8569 -9.8566 -9.8566 -8.0869 -8.0869 -8.0866 -8.0866 -8.0185 -8.0185 -8.0178 -8.0178 -6.9816 -6.9816 -6.9809 -6.9809 -3.9494 -3.9494 -3.9286 -3.9286 -3.6797 -3.6797 -3.6696 -3.6696 -3.0515 -3.0515 -3.0165 -3.0165 -0.0563 -0.0563 -0.0554 -0.0554 0.3161 0.3161 0.3176 0.3176 0.7957 0.7957 0.7986 0.7986 3.0253 3.0253 3.0294 3.0294 6.0685 6.0685 6.0753 6.0753 6.7304 6.7304 6.7359 6.7359 9.3428 9.3428 9.3441 9.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2411 ( 5550 PWs) bands (ev): -19.6670 -19.6670 -19.6669 -19.6669 -19.1243 -19.1243 -19.1242 -19.1242 -16.3883 -16.3883 -16.3882 -16.3882 -9.9348 -9.9348 -9.9345 -9.9345 -8.0886 -8.0886 -8.0842 -8.0842 -7.9952 -7.9952 -7.9910 -7.9910 -7.0504 -7.0504 -7.0496 -7.0496 -3.9904 -3.9904 -3.9702 -3.9702 -3.7422 -3.7422 -3.7312 -3.7312 -3.0560 -3.0560 -3.0238 -3.0238 0.0980 0.0980 0.1004 0.1004 0.3355 0.3355 0.3368 0.3368 0.7224 0.7224 0.7261 0.7261 2.9672 2.9672 2.9720 2.9720 6.3523 6.3523 6.3623 6.3623 6.7467 6.7467 6.7518 6.7518 9.4804 9.4804 9.4830 9.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4823 ( 5518 PWs) bands (ev): -19.6118 -19.6118 -19.6118 -19.6118 -19.1169 -19.1169 -19.1168 -19.1168 -16.3709 -16.3709 -16.3707 -16.3707 -10.1066 -10.1066 -10.1063 -10.1063 -8.0834 -8.0834 -8.0798 -8.0798 -7.9443 -7.9443 -7.9409 -7.9409 -7.2015 -7.2015 -7.2005 -7.2005 -4.0792 -4.0792 -4.0632 -4.0632 -3.8739 -3.8739 -3.8611 -3.8611 -3.0382 -3.0382 -3.0110 -3.0110 0.3165 0.3165 0.3217 0.3217 0.4115 0.4115 0.4157 0.4157 0.6135 0.6135 0.6217 0.6217 2.8366 2.8366 2.8429 2.8429 6.7659 6.7659 6.7827 6.7827 7.0431 7.0431 7.0501 7.0501 9.8106 9.8106 9.8149 9.8149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7234 ( 5538 PWs) bands (ev): -19.5648 -19.5648 -19.5647 -19.5647 -19.1131 -19.1131 -19.1131 -19.1131 -16.3569 -16.3569 -16.3567 -16.3567 -10.2414 -10.2414 -10.2410 -10.2410 -8.0772 -8.0772 -8.0758 -8.0758 -7.9062 -7.9062 -7.9049 -7.9049 -7.3191 -7.3191 -7.3180 -7.3180 -4.1453 -4.1453 -4.1371 -4.1371 -3.9681 -3.9681 -3.9541 -3.9541 -3.0101 -3.0101 -2.9859 -2.9859 0.3712 0.3712 0.3737 0.3737 0.4191 0.4191 0.4257 0.4257 0.6700 0.6700 0.6772 0.6772 2.7327 2.7327 2.7402 2.7402 6.8632 6.8632 6.8743 6.8743 7.5773 7.5773 7.5793 7.5793 10.0830 10.0830 10.0851 10.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 5544 PWs) bands (ev): -19.7468 -19.7467 -19.6237 -19.6236 -19.1716 -19.1716 -19.0956 -19.0954 -16.3963 -16.3963 -16.3960 -16.3959 -9.9371 -9.9366 -9.7694 -9.7694 -8.1032 -8.1031 -8.0657 -8.0642 -8.0433 -8.0431 -8.0010 -8.0000 -7.0090 -7.0087 -6.9553 -6.9542 -4.0213 -4.0209 -3.9575 -3.9335 -3.7109 -3.7018 -3.4775 -3.4685 -3.1520 -3.1488 -3.0313 -3.0290 -0.0525 -0.0523 -0.0424 -0.0421 0.1502 0.1508 0.4874 0.4879 0.7929 0.7930 0.8581 0.8586 3.0139 3.0150 3.0483 3.0485 6.0238 6.0355 6.1200 6.1217 6.4074 6.4117 6.9005 6.9084 8.9032 8.9041 10.3477 10.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2411 ( 5541 PWs) bands (ev): -19.7185 -19.7184 -19.6070 -19.6070 -19.1604 -19.1604 -19.0965 -19.0964 -16.3887 -16.3887 -16.3883 -16.3882 -10.0062 -10.0058 -9.8573 -9.8573 -8.0917 -8.0917 -8.0443 -8.0428 -8.0389 -8.0387 -7.9872 -7.9863 -7.0831 -7.0828 -7.0186 -7.0174 -4.0492 -4.0485 -3.9981 -3.9799 -3.7600 -3.7541 -3.5749 -3.5676 -3.1449 -3.1417 -3.0387 -3.0376 0.1041 0.1046 0.1273 0.1275 0.1798 0.1802 0.4793 0.4804 0.7216 0.7217 0.7862 0.7867 2.9587 2.9594 2.9893 2.9896 6.2552 6.2731 6.4083 6.4102 6.4773 6.4888 6.9024 6.9101 9.0900 9.0901 10.3651 10.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4823 ( 5542 PWs) bands (ev): -19.6499 -19.6498 -19.5700 -19.5700 -19.1351 -19.1351 -19.1021 -19.1020 -16.3716 -16.3716 -16.3709 -16.3708 -10.1578 -10.1574 -10.0516 -10.0516 -8.0740 -8.0737 -8.0220 -8.0219 -8.0057 -8.0047 -7.9492 -7.9483 -7.2440 -7.2436 -7.1593 -7.1578 -4.1236 -4.1222 -4.0863 -4.0826 -3.8672 -3.8632 -3.7541 -3.7490 -3.1176 -3.1149 -3.0256 -3.0236 0.2466 0.2473 0.3672 0.3711 0.4382 0.4390 0.4553 0.4583 0.6178 0.6202 0.6538 0.6573 2.8330 2.8332 2.8529 2.8535 6.4448 6.4535 6.9107 6.9170 7.0556 7.0588 7.0695 7.0697 9.5458 9.5476 10.4449 10.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7234 ( 5539 PWs) bands (ev): -19.5859 -19.5859 -19.5435 -19.5435 -19.1145 -19.1145 -19.1114 -19.1113 -16.3579 -16.3579 -16.3568 -16.3568 -10.2731 -10.2727 -10.2074 -10.2074 -8.0681 -8.0678 -8.0002 -8.0001 -7.9857 -7.9852 -7.9111 -7.9100 -7.3681 -7.3676 -7.2700 -7.2684 -4.1912 -4.1890 -4.1588 -4.1501 -3.9576 -3.9446 -3.8657 -3.8625 -3.0877 -3.0854 -2.9977 -2.9934 0.3011 0.3040 0.4112 0.4175 0.4301 0.4337 0.5709 0.5785 0.6259 0.6278 0.6770 0.6785 2.7312 2.7323 2.7388 2.7410 6.5410 6.5468 7.0262 7.0337 7.5715 7.5717 7.5999 7.6000 10.0254 10.0291 10.3041 10.3052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 5552 PWs) bands (ev): -19.6704 -19.6704 -19.6703 -19.6703 -19.1567 -19.1567 -19.1566 -19.1566 -16.3839 -16.3839 -16.3838 -16.3838 -9.8742 -9.8742 -9.8739 -9.8739 -8.0663 -8.0663 -8.0660 -8.0660 -8.0011 -8.0011 -8.0002 -8.0002 -7.0046 -7.0046 -7.0039 -7.0039 -4.0342 -4.0342 -4.0172 -4.0172 -3.5706 -3.5706 -3.5454 -3.5454 -3.1189 -3.1189 -3.0875 -3.0875 -0.0383 -0.0383 -0.0377 -0.0377 0.3733 0.3733 0.3744 0.3744 0.8273 0.8273 0.8293 0.8293 3.0180 3.0180 3.0212 3.0212 5.9883 5.9883 5.9932 5.9932 6.6699 6.6699 6.6741 6.6741 9.5345 9.5345 9.5356 9.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2411 ( 5550 PWs) bands (ev): -19.6495 -19.6495 -19.6494 -19.6494 -19.1487 -19.1487 -19.1486 -19.1486 -16.3781 -16.3781 -16.3780 -16.3780 -9.9561 -9.9561 -9.9558 -9.9558 -8.0592 -8.0592 -8.0568 -8.0568 -7.9748 -7.9748 -7.9724 -7.9724 -7.0746 -7.0746 -7.0737 -7.0737 -4.0604 -4.0604 -4.0447 -4.0447 -3.6511 -3.6511 -3.6294 -3.6294 -3.1177 -3.1177 -3.0902 -3.0902 0.1242 0.1242 0.1259 0.1259 0.3710 0.3710 0.3719 0.3719 0.7508 0.7508 0.7533 0.7533 2.9586 2.9586 2.9622 2.9622 6.2925 6.2925 6.2994 6.2994 6.6868 6.6868 6.6909 6.6909 9.6589 9.6589 9.6613 9.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4823 ( 5538 PWs) bands (ev): -19.6011 -19.6011 -19.6010 -19.6010 -19.1313 -19.1313 -19.1312 -19.1312 -16.3651 -16.3651 -16.3650 -16.3650 -10.1360 -10.1360 -10.1357 -10.1357 -8.0396 -8.0396 -8.0376 -8.0376 -7.9168 -7.9168 -7.9147 -7.9147 -7.2262 -7.2262 -7.2249 -7.2249 -4.1338 -4.1338 -4.1233 -4.1233 -3.8150 -3.8150 -3.7996 -3.7996 -3.0822 -3.0822 -3.0609 -3.0609 0.3484 0.3484 0.3512 0.3512 0.4281 0.4281 0.4333 0.4333 0.6256 0.6256 0.6326 0.6326 2.8200 2.8200 2.8245 2.8245 6.7159 6.7159 6.7280 6.7280 7.0105 7.0105 7.0164 7.0164 9.9335 9.9335 9.9376 9.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7234 ( 5552 PWs) bands (ev): -19.5607 -19.5607 -19.5607 -19.5607 -19.1181 -19.1181 -19.1181 -19.1181 -16.3548 -16.3548 -16.3547 -16.3547 -10.2767 -10.2767 -10.2764 -10.2764 -8.0231 -8.0231 -8.0222 -8.0222 -7.8722 -7.8722 -7.8711 -7.8711 -7.3424 -7.3424 -7.3407 -7.3407 -4.2015 -4.2015 -4.1970 -4.1970 -3.9313 -3.9313 -3.9186 -3.9186 -3.0349 -3.0349 -3.0166 -3.0166 0.3442 0.3442 0.3490 0.3490 0.4790 0.4790 0.4877 0.4877 0.6787 0.6787 0.6855 0.6855 2.7038 2.7038 2.7093 2.7093 6.7909 6.7909 6.7988 6.7988 7.5883 7.5883 7.5907 7.5907 10.0800 10.0800 10.0823 10.0823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5548 PWs) bands (ev): -19.6479 -19.6479 -19.6479 -19.6479 -19.1873 -19.1873 -19.1873 -19.1873 -16.3718 -16.3718 -16.3718 -16.3718 -9.8911 -9.8911 -9.8911 -9.8911 -8.0527 -8.0527 -8.0527 -8.0527 -7.9747 -7.9747 -7.9747 -7.9747 -7.0287 -7.0287 -7.0287 -7.0287 -4.0845 -4.0845 -4.0845 -4.0845 -3.4479 -3.4479 -3.4479 -3.4479 -3.1924 -3.1924 -3.1924 -3.1924 -0.0234 -0.0234 -0.0234 -0.0234 0.4345 0.4345 0.4345 0.4345 0.8587 0.8587 0.8587 0.8587 3.0117 3.0117 3.0117 3.0117 5.9122 5.9122 5.9122 5.9122 6.6112 6.6112 6.6112 6.6112 10.0489 10.0490 10.0490 10.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2411 ( 5568 PWs) bands (ev): -19.6302 -19.6302 -19.6302 -19.6302 -19.1748 -19.1748 -19.1748 -19.1748 -16.3679 -16.3679 -16.3679 -16.3679 -9.9767 -9.9767 -9.9767 -9.9767 -8.0406 -8.0406 -8.0406 -8.0406 -7.9413 -7.9413 -7.9413 -7.9413 -7.1007 -7.1007 -7.1007 -7.1007 -4.1040 -4.1040 -4.1040 -4.1040 -3.5515 -3.5515 -3.5515 -3.5515 -3.1802 -3.1802 -3.1802 -3.1802 0.1452 0.1452 0.1452 0.1452 0.4145 0.4145 0.4145 0.4145 0.7774 0.7774 0.7774 0.7774 2.9511 2.9511 2.9511 2.9511 6.2395 6.2395 6.2395 6.2395 6.6254 6.6254 6.6254 6.6254 10.0775 10.0775 10.0775 10.1723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4823 ( 5536 PWs) bands (ev): -19.5897 -19.5897 -19.5897 -19.5897 -19.1463 -19.1463 -19.1463 -19.1463 -16.3593 -16.3593 -16.3593 -16.3593 -10.1641 -10.1641 -10.1641 -10.1641 -8.0128 -8.0128 -8.0128 -8.0128 -7.8673 -7.8673 -7.8673 -7.8673 -7.2552 -7.2552 -7.2552 -7.2552 -4.1765 -4.1765 -4.1765 -4.1765 -3.7509 -3.7509 -3.7509 -3.7509 -3.1241 -3.1241 -3.1241 -3.1241 0.3687 0.3687 0.3687 0.3687 0.4685 0.4685 0.4685 0.4685 0.6317 0.6317 0.6317 0.6317 2.8048 2.8048 2.8048 2.8048 6.6716 6.6716 6.6716 6.6716 6.9779 6.9779 6.9779 6.9779 10.2463 10.2463 10.2465 10.2466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7234 ( 5572 PWs) bands (ev): -19.5566 -19.5566 -19.5566 -19.5566 -19.1232 -19.1232 -19.1232 -19.1232 -16.3526 -16.3526 -16.3526 -16.3526 -10.3103 -10.3103 -10.3103 -10.3103 -7.9904 -7.9904 -7.9904 -7.9904 -7.8085 -7.8085 -7.8085 -7.8085 -7.3729 -7.3729 -7.3729 -7.3729 -4.2556 -4.2556 -4.2556 -4.2556 -3.8875 -3.8875 -3.8875 -3.8875 -3.0575 -3.0575 -3.0575 -3.0575 0.3313 0.3313 0.3313 0.3313 0.5415 0.5415 0.5415 0.5415 0.6835 0.6835 0.6835 0.6835 2.6768 2.6768 2.6768 2.6768 6.7221 6.7221 6.7221 6.7221 7.5984 7.5984 7.5984 7.5984 10.0934 10.0934 10.0934 10.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1465 ev ! total energy = -248.39660687 Ry Harris-Foulkes estimate = -248.39660687 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -117.73468076 Ry hartree contribution = 82.45201381 Ry xc contribution = -69.80679653 Ry ewald contribution = -143.30714339 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file H4NClO2.save init_run : 4.71s CPU 2.57s WALL ( 1 calls) electrons : 181.08s CPU 99.00s WALL ( 1 calls) Called by init_run: wfcinit : 3.41s CPU 1.82s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 153.57s CPU 83.74s WALL ( 16 calls) sum_band : 23.69s CPU 13.02s WALL ( 16 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 17 calls) v_h : 0.03s CPU 0.01s WALL ( 17 calls) v_xc : 0.22s CPU 0.12s WALL ( 17 calls) newd : 3.38s CPU 2.00s WALL ( 17 calls) mix_rho : 0.16s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.30s WALL ( 792 calls) cegterg : 149.32s CPU 81.62s WALL ( 384 calls) Called by sum_band: sum_band:bec : 3.81s CPU 1.91s WALL ( 384 calls) addusdens : 1.61s CPU 1.06s WALL ( 16 calls) Called by *egterg: h_psi : 89.58s CPU 49.61s WALL ( 1647 calls) s_psi : 6.30s CPU 3.19s WALL ( 1647 calls) g_psi : 0.17s CPU 0.09s WALL ( 1239 calls) cdiaghg : 39.70s CPU 21.43s WALL ( 1623 calls) cegterg:over : 6.40s CPU 3.29s WALL ( 1239 calls) cegterg:upda : 4.48s CPU 2.46s WALL ( 1239 calls) cegterg:last : 1.42s CPU 0.86s WALL ( 392 calls) cdiaghg:chol : 2.14s CPU 1.22s WALL ( 1623 calls) cdiaghg:inve : 1.41s CPU 0.76s WALL ( 1623 calls) cdiaghg:para : 2.44s CPU 1.34s WALL ( 3246 calls) Called by h_psi: h_psi:vloc : 75.42s CPU 42.21s WALL ( 1647 calls) h_psi:vnl : 13.84s CPU 7.26s WALL ( 1647 calls) add_vuspsi : 7.67s CPU 3.98s WALL ( 1647 calls) General routines calbec : 8.30s CPU 4.45s WALL ( 2031 calls) fft : 0.59s CPU 0.31s WALL ( 511 calls) ffts : 0.09s CPU 0.04s WALL ( 132 calls) fftw : 84.14s CPU 46.91s WALL ( 337536 calls) interpolate : 0.20s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 36.30s CPU 19.98s WALL ( 338179 calls) PWSCF : 3m 9.26s CPU 1m46.91s WALL This run was terminated on: 15:42:35 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=