Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 8 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 64 37 10 2050 898 138 Max 65 38 11 2053 916 144 Sum 2335 1345 385 73889 32647 5065 bravais-lattice index = 14 lattice parameter (alat) = 10.1955 a.u. unit-cell volume = 749.3939 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 10.195496 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) 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 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 73889 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32647 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 234, 44) NL pseudopotentials 0.19 Mb ( 117, 104) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2051) G-vector shells 0.00 Mb ( 509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 234, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 104, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 35.99998, renormalised to 36.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.9 secs total energy = -181.38840903 Ry Harris-Foulkes estimate = -183.52994291 Ry estimated scf accuracy < 2.69105594 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.8 secs total energy = -181.16513709 Ry Harris-Foulkes estimate = -187.24999341 Ry estimated scf accuracy < 20.44991480 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-03, avg # of iterations = 4.6 total cpu time spent up to now is 20.5 secs total energy = -182.52940485 Ry Harris-Foulkes estimate = -183.49328643 Ry estimated scf accuracy < 5.14090005 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 24.2 secs total energy = -183.01318089 Ry Harris-Foulkes estimate = -183.10972836 Ry estimated scf accuracy < 0.79529016 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.9 total cpu time spent up to now is 28.6 secs total energy = -183.21037293 Ry Harris-Foulkes estimate = -183.22568955 Ry estimated scf accuracy < 0.19346937 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 4.7 total cpu time spent up to now is 33.4 secs total energy = -183.21521110 Ry Harris-Foulkes estimate = -183.23658985 Ry estimated scf accuracy < 0.14376033 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 1.2 total cpu time spent up to now is 36.9 secs total energy = -183.22021404 Ry Harris-Foulkes estimate = -183.22225198 Ry estimated scf accuracy < 0.03574263 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 2.3 total cpu time spent up to now is 40.6 secs total energy = -183.21932698 Ry Harris-Foulkes estimate = -183.22204230 Ry estimated scf accuracy < 0.01518949 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 4.4 total cpu time spent up to now is 45.2 secs total energy = -183.21946344 Ry Harris-Foulkes estimate = -183.22177302 Ry estimated scf accuracy < 0.01663402 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 2.4 total cpu time spent up to now is 49.0 secs total energy = -183.22110848 Ry Harris-Foulkes estimate = -183.22159825 Ry estimated scf accuracy < 0.01441411 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 1.2 total cpu time spent up to now is 52.4 secs total energy = -183.22124429 Ry Harris-Foulkes estimate = -183.22138901 Ry estimated scf accuracy < 0.00188876 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-06, avg # of iterations = 5.1 total cpu time spent up to now is 57.4 secs total energy = -183.22152723 Ry Harris-Foulkes estimate = -183.22164117 Ry estimated scf accuracy < 0.00065018 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 2.2 total cpu time spent up to now is 61.1 secs total energy = -183.22155156 Ry Harris-Foulkes estimate = -183.22157670 Ry estimated scf accuracy < 0.00038045 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.1 total cpu time spent up to now is 64.5 secs total energy = -183.22149698 Ry Harris-Foulkes estimate = -183.22156241 Ry estimated scf accuracy < 0.00019830 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 5.0 total cpu time spent up to now is 69.2 secs total energy = -183.22155165 Ry Harris-Foulkes estimate = -183.22155166 Ry estimated scf accuracy < 0.00000428 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 4.4 total cpu time spent up to now is 76.1 secs total energy = -183.22155698 Ry Harris-Foulkes estimate = -183.22155738 Ry estimated scf accuracy < 0.00000834 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -183.22155348 Ry Harris-Foulkes estimate = -183.22155700 Ry estimated scf accuracy < 0.00000750 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 4.5 total cpu time spent up to now is 84.4 secs total energy = -183.22155513 Ry Harris-Foulkes estimate = -183.22155559 Ry estimated scf accuracy < 0.00000118 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 4.0 total cpu time spent up to now is 89.3 secs total energy = -183.22155544 Ry Harris-Foulkes estimate = -183.22155557 Ry estimated scf accuracy < 0.00000024 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-10, avg # of iterations = 4.8 total cpu time spent up to now is 95.0 secs total energy = -183.22155557 Ry Harris-Foulkes estimate = -183.22155556 Ry estimated scf accuracy < 0.00000010 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 1.9 total cpu time spent up to now is 98.6 secs total energy = -183.22155554 Ry Harris-Foulkes estimate = -183.22155557 Ry estimated scf accuracy < 0.00000012 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 1.0 total cpu time spent up to now is 102.0 secs total energy = -183.22155553 Ry Harris-Foulkes estimate = -183.22155554 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.1 total cpu time spent up to now is 106.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -23.7488 -23.7488 -18.8657 -18.8657 -18.8499 -18.8499 -18.8498 -18.8498 -13.5983 -13.5983 -12.8786 -12.8786 -7.7997 -7.7997 -7.7398 -7.7398 -7.7398 -7.7398 -3.1642 -3.1642 -3.1642 -3.1642 -2.6929 -2.6929 -2.6607 -2.6607 -2.6607 -2.6607 -1.2908 -1.2908 -1.2681 -1.2681 -1.2681 -1.2681 -1.2256 -1.2256 -1.2056 -1.2056 -1.2056 -1.2056 0.0220 0.0220 2.9160 2.9161 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 0.9888 0.9888 0.9433 0.9433 0.9433 0.9433 0.4237 0.4237 0.1448 0.1448 0.1448 0.1448 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 4059 PWs) bands (ev): -23.7387 -23.7387 -18.9132 -18.9132 -18.8609 -18.8609 -18.8514 -18.8514 -13.4641 -13.4641 -12.8831 -12.8831 -7.8540 -7.8540 -7.7374 -7.7374 -7.7047 -7.7047 -3.1821 -3.1821 -3.1820 -3.1803 -2.9203 -2.9203 -2.6804 -2.6804 -2.6599 -2.6598 -1.3858 -1.3858 -1.3737 -1.3714 -1.3473 -1.3473 -1.2301 -1.2301 -1.2153 -1.2148 -1.2105 -1.2105 0.3471 0.3471 3.0006 3.0007 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 0.9998 0.9998 0.5048 0.5048 0.2558 0.2491 0.1953 0.1953 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 4068 PWs) bands (ev): -23.7183 -23.7183 -19.0224 -19.0224 -18.8648 -18.8648 -18.8545 -18.8545 -13.1807 -13.1807 -12.8983 -12.8983 -8.0416 -8.0416 -7.6706 -7.6706 -7.6324 -7.6323 -3.3217 -3.3217 -3.2010 -3.2010 -3.1991 -3.1973 -2.6967 -2.6967 -2.6759 -2.6757 -1.6513 -1.6513 -1.6419 -1.6392 -1.4184 -1.4184 -1.2092 -1.2092 -1.1721 -1.1721 -1.1580 -1.1578 0.8234 0.8234 3.1487 3.1487 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 0.1799 0.1799 0.0142 0.0142 0.0051 0.0050 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4092 PWs) bands (ev): -23.7079 -23.7079 -19.0753 -19.0753 -18.8664 -18.8664 -18.8561 -18.8561 -13.0101 -13.0101 -12.9288 -12.9288 -8.1483 -8.1483 -7.6342 -7.6342 -7.5951 -7.5951 -3.4900 -3.4900 -3.1999 -3.1999 -3.1960 -3.1960 -2.7177 -2.7177 -2.6971 -2.6971 -1.7763 -1.7763 -1.7661 -1.7661 -1.4403 -1.4403 -1.2083 -1.2083 -1.1428 -1.1428 -1.1290 -1.1290 1.0106 1.0106 3.2329 3.2329 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 0.1704 0.1704 0.0017 0.0017 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4059 PWs) bands (ev): -23.7387 -23.7387 -18.9132 -18.9132 -18.8609 -18.8609 -18.8514 -18.8514 -13.4641 -13.4641 -12.8831 -12.8831 -7.8540 -7.8540 -7.7374 -7.7374 -7.7047 -7.7047 -3.1821 -3.1821 -3.1820 -3.1803 -2.9203 -2.9203 -2.6804 -2.6804 -2.6599 -2.6598 -1.3858 -1.3858 -1.3737 -1.3714 -1.3473 -1.3473 -1.2301 -1.2301 -1.2153 -1.2148 -1.2105 -1.2105 0.3471 0.3471 3.0006 3.0007 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 0.9998 0.9998 0.5048 0.5048 0.2558 0.2490 0.1953 0.1953 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4056 PWs) bands (ev): -23.7354 -23.7354 -18.9291 -18.9291 -18.8629 -18.8629 -18.8532 -18.8532 -13.4222 -13.4222 -12.8806 -12.8806 -7.9176 -7.9176 -7.7104 -7.7104 -7.6735 -7.6735 -3.2758 -3.2758 -3.0668 -3.0668 -2.8504 -2.8504 -2.7843 -2.7843 -2.7676 -2.7676 -1.3798 -1.3798 -1.3655 -1.3655 -1.3421 -1.3421 -1.2996 -1.2996 -1.2263 -1.2263 -1.2151 -1.2151 0.4641 0.4641 2.9317 2.9317 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 0.9997 0.9997 0.9941 0.9941 0.4355 0.4355 0.2527 0.2527 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4067 PWs) bands (ev): -23.7183 -23.7183 -19.0209 -19.0155 -18.8697 -18.8639 -18.8566 -18.8565 -13.2013 -13.2012 -12.8756 -12.8755 -8.1068 -8.0844 -7.6550 -7.6306 -7.6031 -7.6026 -3.3274 -3.3255 -3.2108 -3.2108 -3.0579 -3.0567 -2.8098 -2.8085 -2.7391 -2.7384 -1.6228 -1.6227 -1.6015 -1.5974 -1.3421 -1.3420 -1.3241 -1.3177 -1.1911 -1.1881 -1.1744 -1.1719 0.9094 0.9095 2.9791 2.9948 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 0.9997 0.9997 0.9990 0.9984 0.0549 0.0445 0.0167 0.0139 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4070 PWs) bands (ev): -23.7045 -23.7045 -19.0915 -19.0842 -18.8737 -18.8649 -18.8595 -18.8586 -13.0261 -13.0261 -12.8612 -12.8610 -8.2586 -8.2262 -7.6097 -7.5821 -7.5537 -7.5454 -3.4500 -3.4470 -3.2812 -3.2808 -3.1967 -3.1945 -2.7267 -2.7236 -2.6836 -2.6820 -1.8969 -1.8921 -1.7880 -1.7856 -1.3501 -1.3430 -1.3256 -1.3256 -1.1543 -1.1475 -1.1374 -1.1368 1.2050 1.2055 3.0982 3.1341 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 0.9999 0.9998 0.9991 0.9991 0.0039 0.0023 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4077 PWs) bands (ev): -23.7080 -23.7080 -19.0749 -19.0669 -18.8738 -18.8636 -18.8590 -18.8574 -13.0583 -13.0582 -12.8777 -12.8775 -8.2126 -8.1776 -7.6319 -7.6133 -7.5694 -7.5496 -3.4059 -3.4043 -3.2938 -3.2914 -3.1502 -3.1470 -2.8169 -2.8109 -2.5823 -2.5820 -1.9192 -1.9150 -1.7132 -1.7087 -1.3516 -1.3422 -1.3121 -1.3113 -1.1773 -1.1698 -1.1301 -1.1300 1.1287 1.1290 3.1134 3.1539 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 0.9999 0.9997 0.9976 0.9975 0.0207 0.0120 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4077 PWs) bands (ev): -23.7252 -23.7252 -18.9877 -18.9805 -18.8692 -18.8606 -18.8551 -18.8540 -13.2834 -13.2832 -12.8858 -12.8858 -8.0134 -7.9835 -7.7012 -7.6853 -7.6418 -7.6261 -3.2801 -3.2784 -3.1757 -3.1733 -3.0459 -3.0396 -2.8562 -2.8521 -2.5918 -2.5917 -1.6481 -1.6434 -1.4802 -1.4755 -1.3440 -1.3329 -1.2788 -1.2770 -1.2250 -1.2171 -1.1680 -1.1674 0.7247 0.7248 3.0336 3.0576 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 0.9998 0.9995 0.9734 0.9698 0.4118 0.2826 0.0105 0.0101 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4068 PWs) bands (ev): -23.7183 -23.7183 -19.0223 -19.0223 -18.8648 -18.8648 -18.8545 -18.8545 -13.1807 -13.1807 -12.8983 -12.8983 -8.0416 -8.0416 -7.6706 -7.6706 -7.6324 -7.6323 -3.3217 -3.3217 -3.2010 -3.2010 -3.1991 -3.1973 -2.6967 -2.6967 -2.6759 -2.6757 -1.6514 -1.6514 -1.6419 -1.6392 -1.4184 -1.4184 -1.2092 -1.2092 -1.1721 -1.1721 -1.1580 -1.1578 0.8234 0.8234 3.1487 3.1487 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 0.1800 0.1800 0.0142 0.0142 0.0051 0.0050 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4067 PWs) bands (ev): -23.7183 -23.7183 -19.0209 -19.0155 -18.8697 -18.8639 -18.8566 -18.8565 -13.2013 -13.2012 -12.8756 -12.8755 -8.1068 -8.0844 -7.6550 -7.6306 -7.6031 -7.6026 -3.3274 -3.3255 -3.2108 -3.2108 -3.0579 -3.0567 -2.8098 -2.8085 -2.7391 -2.7384 -1.6228 -1.6227 -1.6015 -1.5974 -1.3421 -1.3420 -1.3241 -1.3177 -1.1911 -1.1881 -1.1744 -1.1719 0.9094 0.9095 2.9791 2.9948 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 0.9997 0.9997 0.9990 0.9984 0.0549 0.0445 0.0167 0.0139 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4092 PWs) bands (ev): -23.7081 -23.7081 -19.0671 -19.0671 -18.8702 -18.8702 -18.8599 -18.8599 -13.1166 -13.1166 -12.8158 -12.8158 -8.2610 -8.2610 -7.5720 -7.5720 -7.5302 -7.5302 -3.4234 -3.4234 -3.1639 -3.1639 -3.0402 -3.0402 -3.0247 -3.0247 -2.8115 -2.8115 -1.6656 -1.6656 -1.5487 -1.5487 -1.5417 -1.5417 -1.2710 -1.2710 -1.1892 -1.1892 -1.1791 -1.1791 1.2183 1.2183 2.8522 2.8522 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 0.9538 0.9538 0.0481 0.0481 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4090 PWs) bands (ev): -23.6976 -23.6976 -19.1202 -19.1138 -18.8766 -18.8690 -18.8628 -18.8622 -13.0419 -13.0419 -12.7412 -12.7411 -8.4052 -8.3806 -7.5386 -7.5156 -7.4840 -7.4790 -3.4674 -3.4599 -3.3159 -3.3098 -3.1875 -3.1849 -2.9896 -2.9874 -2.6360 -2.6347 -1.8470 -1.8434 -1.7458 -1.7422 -1.5300 -1.5287 -1.2891 -1.2801 -1.1707 -1.1605 -1.1550 -1.1534 1.4999 1.5023 2.8728 2.8945 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 0.9874 0.9758 0.0128 0.0061 0.0041 0.0036 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 4087 PWs) bands (ev): -23.6976 -23.6975 -19.1224 -19.1128 -18.8793 -18.8656 -18.8642 -18.8610 -13.0137 -13.0137 -12.7706 -12.7704 -8.3902 -8.3521 -7.5634 -7.5420 -7.4994 -7.4774 -3.4277 -3.4181 -3.3037 -3.2971 -3.2917 -3.2896 -2.8690 -2.8630 -2.5365 -2.5361 -2.0094 -2.0049 -1.8399 -1.8340 -1.4565 -1.4548 -1.3101 -1.2980 -1.1711 -1.1595 -1.1296 -1.1293 1.4775 1.4802 3.0154 3.0581 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 0.9973 0.9934 0.0131 0.0057 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4077 PWs) bands (ev): -23.7080 -23.7080 -19.0749 -19.0669 -18.8738 -18.8636 -18.8590 -18.8574 -13.0583 -13.0582 -12.8777 -12.8775 -8.2126 -8.1776 -7.6319 -7.6133 -7.5694 -7.5496 -3.4059 -3.4043 -3.2938 -3.2914 -3.1502 -3.1470 -2.8169 -2.8109 -2.5823 -2.5820 -1.9192 -1.9150 -1.7132 -1.7087 -1.3516 -1.3422 -1.3121 -1.3113 -1.1773 -1.1698 -1.1301 -1.1300 1.1287 1.1290 3.1134 3.1539 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 0.9999 0.9997 0.9976 0.9975 0.0207 0.0120 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4092 PWs) bands (ev): -23.7079 -23.7079 -19.0753 -19.0753 -18.8664 -18.8664 -18.8561 -18.8561 -13.0101 -13.0101 -12.9288 -12.9288 -8.1483 -8.1483 -7.6342 -7.6342 -7.5951 -7.5951 -3.4900 -3.4900 -3.1999 -3.1999 -3.1960 -3.1960 -2.7177 -2.7177 -2.6971 -2.6971 -1.7763 -1.7763 -1.7661 -1.7661 -1.4403 -1.4403 -1.2083 -1.2083 -1.1428 -1.1428 -1.1290 -1.1290 1.0106 1.0106 3.2329 3.2329 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 0.1705 0.1705 0.0017 0.0017 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4070 PWs) bands (ev): -23.7045 -23.7045 -19.0915 -19.0842 -18.8737 -18.8649 -18.8595 -18.8586 -13.0261 -13.0261 -12.8612 -12.8610 -8.2586 -8.2262 -7.6097 -7.5821 -7.5537 -7.5454 -3.4500 -3.4470 -3.2812 -3.2808 -3.1967 -3.1945 -2.7267 -2.7236 -2.6836 -2.6820 -1.8970 -1.8921 -1.7880 -1.7856 -1.3501 -1.3430 -1.3256 -1.3256 -1.1543 -1.1475 -1.1374 -1.1368 1.2050 1.2055 3.0982 3.1341 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 0.9999 0.9998 0.9991 0.9991 0.0039 0.0023 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4090 PWs) bands (ev): -23.6976 -23.6976 -19.1202 -19.1138 -18.8766 -18.8690 -18.8628 -18.8622 -13.0419 -13.0419 -12.7412 -12.7411 -8.4052 -8.3806 -7.5386 -7.5156 -7.4840 -7.4790 -3.4674 -3.4599 -3.3159 -3.3098 -3.1875 -3.1849 -2.9896 -2.9874 -2.6360 -2.6347 -1.8470 -1.8434 -1.7458 -1.7422 -1.5300 -1.5287 -1.2891 -1.2801 -1.1707 -1.1605 -1.1550 -1.1534 1.4999 1.5023 2.8728 2.8945 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 0.9874 0.9758 0.0128 0.0061 0.0041 0.0036 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4088 PWs) bands (ev): -23.6941 -23.6941 -19.1331 -19.1331 -18.8736 -18.8736 -18.8633 -18.8633 -13.0478 -13.0478 -12.6826 -12.6826 -8.4569 -8.4569 -7.4956 -7.4956 -7.4522 -7.4522 -3.5353 -3.5353 -3.2274 -3.2274 -3.1861 -3.1861 -3.1714 -3.1714 -2.6074 -2.6074 -1.9020 -1.9020 -1.6072 -1.6072 -1.6048 -1.6048 -1.2698 -1.2698 -1.1697 -1.1697 -1.1601 -1.1601 1.6077 1.6077 2.7660 2.7660 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 0.9496 0.9496 0.0119 0.0119 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4067 PWs) bands (ev): -23.7183 -23.7183 -19.0209 -19.0155 -18.8697 -18.8639 -18.8566 -18.8565 -13.2013 -13.2012 -12.8756 -12.8755 -8.1068 -8.0844 -7.6550 -7.6306 -7.6031 -7.6026 -3.3274 -3.3255 -3.2108 -3.2108 -3.0579 -3.0567 -2.8098 -2.8085 -2.7391 -2.7384 -1.6228 -1.6227 -1.6015 -1.5974 -1.3421 -1.3420 -1.3241 -1.3177 -1.1911 -1.1881 -1.1744 -1.1719 0.9094 0.9095 2.9791 2.9948 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 0.9997 0.9997 0.9990 0.9984 0.0549 0.0445 0.0167 0.0139 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 4077 PWs) bands (ev): -23.7252 -23.7252 -18.9877 -18.9805 -18.8692 -18.8606 -18.8551 -18.8540 -13.2834 -13.2832 -12.8858 -12.8858 -8.0134 -7.9835 -7.7012 -7.6853 -7.6418 -7.6261 -3.2801 -3.2784 -3.1757 -3.1733 -3.0459 -3.0396 -2.8562 -2.8521 -2.5918 -2.5917 -1.6481 -1.6434 -1.4802 -1.4755 -1.3440 -1.3329 -1.2788 -1.2770 -1.2250 -1.2171 -1.1680 -1.1674 0.7247 0.7248 3.0336 3.0576 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 0.9998 0.9995 0.9734 0.9698 0.4118 0.2826 0.0105 0.0101 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4093 PWs) bands (ev): -23.7045 -23.7045 -19.0891 -19.0808 -18.8759 -18.8654 -18.8619 -18.8591 -13.0598 -13.0597 -12.8251 -12.8249 -8.2941 -8.2610 -7.5985 -7.5587 -7.5423 -7.5135 -3.3973 -3.3903 -3.3304 -3.3287 -3.1090 -3.1068 -2.9123 -2.9055 -2.6461 -2.6422 -1.8738 -1.8695 -1.6647 -1.6583 -1.4809 -1.4767 -1.3046 -1.2937 -1.1841 -1.1734 -1.1421 -1.1413 1.2911 1.2926 2.9835 3.0144 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 0.9959 0.9910 0.0336 0.0156 0.0016 0.0015 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 4082 PWs) bands (ev): -23.6976 -23.6976 -19.1224 -19.1128 -18.8786 -18.8663 -18.8642 -18.8611 -13.0137 -13.0137 -12.7706 -12.7704 -8.3908 -8.3520 -7.5699 -7.5236 -7.5072 -7.4806 -3.4373 -3.4280 -3.3388 -3.3335 -3.2294 -3.2233 -2.8999 -2.8954 -2.5447 -2.5398 -1.9815 -1.9730 -1.8060 -1.7984 -1.5097 -1.5066 -1.3083 -1.2974 -1.1685 -1.1571 -1.1306 -1.1288 1.4825 1.4857 3.0157 3.0632 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 0.9969 0.9931 0.0110 0.0048 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4070 PWs) bands (ev): -23.7045 -23.7045 -19.0915 -19.0842 -18.8737 -18.8649 -18.8595 -18.8586 -13.0261 -13.0261 -12.8612 -12.8610 -8.2586 -8.2262 -7.6097 -7.5821 -7.5537 -7.5454 -3.4500 -3.4470 -3.2812 -3.2808 -3.1967 -3.1945 -2.7267 -2.7236 -2.6836 -2.6820 -1.8969 -1.8921 -1.7880 -1.7856 -1.3501 -1.3430 -1.3256 -1.3256 -1.1543 -1.1475 -1.1374 -1.1368 1.2050 1.2055 3.0982 3.1341 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 0.9999 0.9998 0.9991 0.9991 0.0039 0.0023 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4077 PWs) bands (ev): -23.7080 -23.7080 -19.0749 -19.0669 -18.8738 -18.8636 -18.8590 -18.8574 -13.0583 -13.0582 -12.8777 -12.8775 -8.2126 -8.1776 -7.6319 -7.6133 -7.5694 -7.5496 -3.4059 -3.4043 -3.2938 -3.2914 -3.1502 -3.1470 -2.8169 -2.8109 -2.5823 -2.5820 -1.9192 -1.9150 -1.7132 -1.7087 -1.3516 -1.3422 -1.3121 -1.3113 -1.1773 -1.1698 -1.1301 -1.1300 1.1287 1.1290 3.1134 3.1539 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 0.9999 0.9997 0.9976 0.9975 0.0207 0.0120 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4093 PWs) bands (ev): -23.7045 -23.7045 -19.0891 -19.0807 -18.8759 -18.8654 -18.8619 -18.8592 -13.0598 -13.0597 -12.8251 -12.8249 -8.2941 -8.2610 -7.5985 -7.5587 -7.5423 -7.5135 -3.3973 -3.3903 -3.3304 -3.3287 -3.1090 -3.1068 -2.9123 -2.9055 -2.6461 -2.6422 -1.8738 -1.8695 -1.6647 -1.6583 -1.4809 -1.4767 -1.3046 -1.2937 -1.1841 -1.1734 -1.1421 -1.1413 1.2911 1.2926 2.9835 3.0144 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 0.9959 0.9910 0.0336 0.0156 0.0016 0.0015 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 4090 PWs) bands (ev): -23.6976 -23.6976 -19.1202 -19.1138 -18.8766 -18.8690 -18.8628 -18.8622 -13.0419 -13.0419 -12.7412 -12.7411 -8.4052 -8.3806 -7.5386 -7.5156 -7.4840 -7.4790 -3.4674 -3.4599 -3.3159 -3.3098 -3.1875 -3.1849 -2.9896 -2.9874 -2.6360 -2.6347 -1.8470 -1.8434 -1.7458 -1.7422 -1.5300 -1.5287 -1.2891 -1.2801 -1.1707 -1.1605 -1.1550 -1.1534 1.4999 1.5023 2.8728 2.8945 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 0.9874 0.9758 0.0128 0.0061 0.0041 0.0036 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 4086 PWs) bands (ev): -23.6941 -23.6941 -19.1370 -19.1286 -18.8787 -18.8695 -18.8637 -18.8636 -13.0240 -13.0240 -12.7070 -12.7069 -8.4583 -8.4251 -7.5352 -7.4889 -7.4702 -7.4599 -3.4643 -3.4521 -3.3519 -3.3508 -3.1877 -3.1737 -3.0633 -3.0580 -2.5283 -2.5282 -1.9166 -1.9091 -1.7206 -1.7100 -1.6759 -1.6676 -1.2953 -1.2846 -1.1717 -1.1600 -1.1382 -1.1377 1.6227 1.6278 2.8955 2.9323 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 0.9920 0.9825 0.0138 0.0059 0.0012 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 4082 PWs) bands (ev): -23.6976 -23.6976 -19.1224 -19.1128 -18.8786 -18.8663 -18.8642 -18.8611 -13.0137 -13.0137 -12.7706 -12.7704 -8.3908 -8.3520 -7.5699 -7.5236 -7.5072 -7.4806 -3.4373 -3.4280 -3.3388 -3.3335 -3.2294 -3.2233 -2.8999 -2.8954 -2.5447 -2.5398 -1.9815 -1.9730 -1.8060 -1.7984 -1.5097 -1.5066 -1.3083 -1.2974 -1.1685 -1.1571 -1.1306 -1.1288 1.4825 1.4857 3.0157 3.0632 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 0.9969 0.9931 0.0110 0.0048 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4087 PWs) bands (ev): -23.6976 -23.6975 -19.1224 -19.1128 -18.8793 -18.8656 -18.8642 -18.8610 -13.0137 -13.0137 -12.7706 -12.7704 -8.3902 -8.3521 -7.5634 -7.5420 -7.4994 -7.4774 -3.4277 -3.4181 -3.3037 -3.2971 -3.2917 -3.2896 -2.8690 -2.8630 -2.5365 -2.5361 -2.0094 -2.0049 -1.8399 -1.8340 -1.4565 -1.4548 -1.3101 -1.2980 -1.1711 -1.1595 -1.1296 -1.1293 1.4775 1.4802 3.0154 3.0581 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 0.9973 0.9934 0.0131 0.0057 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 4082 PWs) bands (ev): -23.6976 -23.6976 -19.1224 -19.1128 -18.8786 -18.8663 -18.8642 -18.8611 -13.0137 -13.0137 -12.7706 -12.7704 -8.3908 -8.3520 -7.5699 -7.5236 -7.5072 -7.4806 -3.4373 -3.4280 -3.3388 -3.3335 -3.2294 -3.2233 -2.8999 -2.8954 -2.5447 -2.5398 -1.9815 -1.9730 -1.8060 -1.7984 -1.5097 -1.5066 -1.3083 -1.2974 -1.1685 -1.1571 -1.1306 -1.1288 1.4825 1.4857 3.0157 3.0632 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 0.9969 0.9931 0.0110 0.0048 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.2298 ev ! total energy = -183.22155554 Ry Harris-Foulkes estimate = -183.22155554 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.01132397 Ry hartree contribution = 68.53373546 Ry xc contribution = -44.61133815 Ry ewald contribution = -97.13200809 Ry smearing contrib. (-TS) = -0.00062078 Ry convergence has been achieved in 23 iterations Writing output data file NClO4.save init_run : 3.43s CPU 1.83s WALL ( 1 calls) electrons : 197.49s CPU 102.83s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 1.33s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 165.32s CPU 85.62s WALL ( 23 calls) sum_band : 28.58s CPU 15.08s WALL ( 23 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 24 calls) v_h : 0.01s CPU 0.01s WALL ( 24 calls) v_xc : 0.24s CPU 0.12s WALL ( 24 calls) newd : 3.04s CPU 1.82s WALL ( 24 calls) mix_rho : 0.20s CPU 0.11s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.21s WALL ( 1504 calls) cegterg : 161.63s CPU 83.78s WALL ( 736 calls) Called by sum_band: sum_band:bec : 3.62s CPU 1.84s WALL ( 736 calls) addusdens : 1.76s CPU 1.11s WALL ( 23 calls) Called by *egterg: h_psi : 108.79s CPU 56.79s WALL ( 3067 calls) s_psi : 3.58s CPU 1.82s WALL ( 3067 calls) g_psi : 0.10s CPU 0.07s WALL ( 2299 calls) cdiaghg : 40.14s CPU 20.50s WALL ( 3035 calls) cegterg:over : 3.62s CPU 1.86s WALL ( 2299 calls) cegterg:upda : 3.15s CPU 1.57s WALL ( 2299 calls) cegterg:last : 1.02s CPU 0.58s WALL ( 737 calls) cdiaghg:chol : 2.20s CPU 1.11s WALL ( 3035 calls) cdiaghg:inve : 1.02s CPU 0.51s WALL ( 3035 calls) cdiaghg:para : 2.07s CPU 1.07s WALL ( 6070 calls) Called by h_psi: h_psi:vloc : 99.40s CPU 52.00s WALL ( 3067 calls) h_psi:vnl : 9.24s CPU 4.71s WALL ( 3067 calls) add_vuspsi : 4.73s CPU 2.46s WALL ( 3067 calls) General routines calbec : 5.96s CPU 3.00s WALL ( 3803 calls) fft : 0.71s CPU 0.38s WALL ( 728 calls) ffts : 0.10s CPU 0.06s WALL ( 188 calls) fftw : 112.71s CPU 59.09s WALL ( 382712 calls) interpolate : 0.27s CPU 0.13s WALL ( 188 calls) Parallel routines fft_scatter : 41.85s CPU 22.03s WALL ( 383628 calls) PWSCF : 3m24.09s CPU 1m49.02s WALL This run was terminated on: 15:42:57 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=