Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 23 6 10196 1629 234 Max 79 24 7 10215 1668 249 Sum 5683 1675 463 735019 119187 17233 bravais-lattice index = 14 lattice parameter (alat) = 11.3062 a.u. unit-cell volume = 2651.2128 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 11.306231 celldm(2)= 1.000000 celldm(3)= 2.118168 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 2.118168 ) 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 0.472106 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 1.0590841 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0590841 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0590841 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0590841 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0590841 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0590841 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1573687), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1573687), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1573687), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1573687), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1573687), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 735019 G-vectors FFT dimensions: ( 96, 96, 200) Smooth grid: 119187 G-vectors FFT dimensions: ( 50, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 428, 212) NL pseudopotentials 1.44 Mb ( 214, 440) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 10203) G-vector shells 0.04 Mb ( 4914) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.54 Mb ( 428, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 2.85 Mb ( 440, 2, 212) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 175.98933, renormalised to 176.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 18.4 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 2.7 total cpu time spent up to now is 42.9 secs total energy = -1250.29722751 Ry Harris-Foulkes estimate = -1250.64463490 Ry estimated scf accuracy < 0.54910868 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 5.8 total cpu time spent up to now is 63.8 secs total energy = -1250.07445327 Ry Harris-Foulkes estimate = -1250.79456862 Ry estimated scf accuracy < 1.98945194 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 4.9 total cpu time spent up to now is 84.5 secs total energy = -1250.17237380 Ry Harris-Foulkes estimate = -1250.77905843 Ry estimated scf accuracy < 4.01964957 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 5.0 total cpu time spent up to now is 103.3 secs total energy = -1250.43321456 Ry Harris-Foulkes estimate = -1250.56519690 Ry estimated scf accuracy < 0.79185135 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 3.3 total cpu time spent up to now is 116.1 secs total energy = -1250.49285847 Ry Harris-Foulkes estimate = -1250.52237419 Ry estimated scf accuracy < 0.12925476 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-05, avg # of iterations = 3.0 total cpu time spent up to now is 129.2 secs total energy = -1250.50870132 Ry Harris-Foulkes estimate = -1250.51406886 Ry estimated scf accuracy < 0.02329629 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 3.4 total cpu time spent up to now is 142.5 secs total energy = -1250.51095948 Ry Harris-Foulkes estimate = -1250.51118365 Ry estimated scf accuracy < 0.00109066 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 7.2 total cpu time spent up to now is 164.4 secs total energy = -1250.51127288 Ry Harris-Foulkes estimate = -1250.51129072 Ry estimated scf accuracy < 0.00007116 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 2.7 total cpu time spent up to now is 176.8 secs total energy = -1250.51127790 Ry Harris-Foulkes estimate = -1250.51128085 Ry estimated scf accuracy < 0.00001079 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 4.0 total cpu time spent up to now is 192.3 secs total energy = -1250.51127992 Ry Harris-Foulkes estimate = -1250.51128046 Ry estimated scf accuracy < 0.00000300 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.4 total cpu time spent up to now is 204.3 secs total energy = -1250.51128015 Ry Harris-Foulkes estimate = -1250.51128017 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 5.0 total cpu time spent up to now is 223.9 secs total energy = -1250.51128020 Ry Harris-Foulkes estimate = -1250.51128021 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 2.5 total cpu time spent up to now is 236.0 secs total energy = -1250.51128020 Ry Harris-Foulkes estimate = -1250.51128020 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 1.2 total cpu time spent up to now is 247.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14873 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.8038 -43.8038 -43.8031 -43.8031 -43.7833 -43.7833 -43.7830 -43.7830 -43.7621 -43.7621 -43.7620 -43.7620 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.4190 -21.4190 -21.4188 -21.4188 -21.3935 -21.3935 -21.3934 -21.3934 -21.3215 -21.3215 -21.3211 -21.3211 -19.3678 -19.3678 -19.3678 -19.3678 -19.3197 -19.3197 -19.3197 -19.3197 -19.3130 -19.3130 -19.3126 -19.3126 -19.2965 -19.2965 -19.2961 -19.2961 -19.2745 -19.2745 -19.2743 -19.2743 -19.1418 -19.1418 -19.1417 -19.1417 -3.5192 -3.5192 -3.0451 -3.0451 -2.6944 -2.6944 -2.0251 -2.0251 -1.7407 -1.7407 -1.7091 -1.7091 -1.7006 -1.7006 -1.6726 -1.6726 -1.6089 -1.6089 -1.5997 -1.5997 -1.5736 -1.5736 -1.5682 -1.5682 4.6280 4.6280 5.7454 5.7454 5.7529 5.7529 5.8132 5.8132 5.8926 5.8926 5.9472 5.9472 6.0527 6.0527 6.1892 6.1892 6.4367 6.4367 6.4762 6.4762 6.4859 6.4859 6.5043 6.5043 6.5465 6.5465 6.6989 6.6989 6.9314 6.9314 6.9556 6.9556 7.1775 7.1775 7.2787 7.2787 7.3017 7.3017 7.3028 7.3028 7.5357 7.5357 8.0707 8.0707 8.0944 8.0944 8.1012 8.1012 8.2573 8.2573 8.4037 8.4037 8.4331 8.4331 8.8625 8.8625 8.8772 8.8772 8.9461 8.9461 8.9652 8.9652 9.3648 9.3648 9.5637 9.5637 9.6102 9.6102 9.8321 9.8321 10.1400 10.1400 10.4288 10.4288 11.0204 11.0204 11.0725 11.0725 11.1481 11.1481 11.1921 11.1921 11.7167 11.7167 11.7671 11.7671 11.7739 11.7739 11.8413 11.8413 11.9042 11.9042 11.9148 11.9148 11.9202 11.9202 11.9658 11.9658 12.6774 12.6774 12.7822 12.7822 12.7941 12.7941 12.9344 12.9344 12.9487 12.9487 13.0015 13.0015 13.0727 13.0727 13.6422 13.6422 13.7376 13.7376 13.8073 13.8073 13.8710 13.8710 13.8800 13.8800 13.9566 13.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1574 ( 14909 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.8037 -43.8037 -43.8037 -43.8037 -43.7832 -43.7832 -43.7831 -43.7831 -43.7621 -43.7621 -43.7621 -43.7621 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.4191 -21.4190 -21.4189 -21.4188 -21.3935 -21.3935 -21.3934 -21.3933 -21.3214 -21.3214 -21.3213 -21.3213 -19.3678 -19.3678 -19.3678 -19.3678 -19.3197 -19.3197 -19.3197 -19.3197 -19.3131 -19.3129 -19.3127 -19.3125 -19.2966 -19.2964 -19.2962 -19.2960 -19.2745 -19.2745 -19.2744 -19.2743 -19.1417 -19.1417 -19.1417 -19.1417 -3.4456 -3.4456 -3.2419 -3.2419 -2.4514 -2.4514 -2.1502 -2.1502 -1.7507 -1.7389 -1.7120 -1.7092 -1.6991 -1.6841 -1.6753 -1.6401 -1.6357 -1.6339 -1.6060 -1.5970 -1.5755 -1.5697 -1.5618 -1.5579 4.8836 4.8848 5.5324 5.5438 5.7216 5.7484 5.7814 5.8106 5.8631 5.8707 5.8880 5.9006 5.9048 5.9289 5.9881 6.0996 6.2935 6.4629 6.4689 6.4841 6.5190 6.5347 6.5586 6.5649 6.5782 6.6102 6.6177 6.6836 6.7756 6.8112 6.9884 6.9954 7.0703 7.1102 7.3397 7.3685 7.4259 7.4857 7.6356 7.7220 7.8117 7.8626 7.8778 7.9494 8.0490 8.0906 8.0992 8.1123 8.1573 8.1587 8.4431 8.4712 8.5845 8.6285 8.8373 8.8683 8.8844 8.9138 8.9383 8.9431 8.9756 8.9826 9.3141 9.3142 9.3928 9.4806 9.5352 9.5785 9.5965 9.6815 9.7497 9.7943 10.9758 10.9769 10.9769 11.0070 11.0324 11.0584 11.1612 11.2023 11.3542 11.3542 11.4608 11.4736 11.4743 11.5643 11.5873 11.6459 11.8160 11.8543 11.8556 11.8988 11.9109 11.9321 12.2969 12.2986 12.3021 12.3043 12.3919 12.4229 12.5640 12.5765 12.8940 12.9097 12.9214 12.9341 12.9427 12.9503 13.0272 13.0366 13.0732 13.0808 13.6258 13.6314 13.6445 13.6580 13.6600 13.7421 13.7800 13.7840 13.8029 13.8910 13.9306 13.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9205 0.6811 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14913 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.8014 -43.8014 -43.8014 -43.8014 -43.7845 -43.7845 -43.7844 -43.7844 -43.7631 -43.7631 -43.7630 -43.7630 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.4142 -21.4141 -21.4122 -21.4122 -21.3923 -21.3923 -21.3898 -21.3897 -21.3302 -21.3302 -21.3296 -21.3296 -19.3708 -19.3708 -19.3616 -19.3616 -19.3475 -19.3475 -19.3373 -19.3372 -19.2913 -19.2913 -19.2900 -19.2899 -19.2821 -19.2820 -19.2817 -19.2816 -19.2682 -19.2682 -19.2676 -19.2676 -19.1646 -19.1646 -19.1633 -19.1633 -3.3622 -3.3622 -2.9064 -2.9063 -2.6043 -2.6043 -1.9784 -1.9783 -1.8920 -1.8918 -1.8098 -1.8095 -1.7704 -1.7695 -1.7521 -1.7508 -1.7191 -1.7185 -1.6703 -1.6695 -1.6050 -1.6045 -1.5925 -1.5924 4.8118 4.8127 5.4400 5.4523 5.6454 5.6731 5.7215 5.7241 5.8460 5.8582 5.9693 5.9708 6.0323 6.0328 6.0900 6.1045 6.1113 6.1255 6.3688 6.3689 6.6361 6.6483 6.8561 6.8627 6.9013 6.9017 7.0167 7.0242 7.1817 7.1998 7.2547 7.2875 7.4448 7.4509 7.4799 7.4904 7.5398 7.5417 7.5673 7.5755 7.6530 7.6934 7.9161 7.9178 8.0864 8.0992 8.2529 8.2629 8.3161 8.3224 8.3338 8.3805 8.4468 8.4641 8.5493 8.6173 8.7967 8.8077 8.9444 8.9842 9.0396 9.0638 9.1138 9.1409 9.2600 9.2702 9.2905 9.3068 9.4560 9.4590 10.1524 10.1663 10.2108 10.2278 10.8038 10.8058 10.8521 10.8608 10.9279 10.9417 10.9870 10.9962 11.2105 11.2136 11.5373 11.5547 11.6380 11.6565 11.6656 11.6731 11.9091 11.9092 12.0332 12.0387 12.0775 12.0880 12.4970 12.5089 12.6240 12.6448 12.7566 12.7749 12.8364 12.8547 13.2302 13.2344 13.3090 13.3269 13.3411 13.3550 13.3721 13.3737 13.4603 13.4606 13.4942 13.5089 13.6264 13.6553 13.7516 13.7686 13.8887 13.8923 14.0207 14.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9591 0.0487 0.0130 0.0067 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 14927 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.8014 -43.8014 -43.8014 -43.8014 -43.7845 -43.7845 -43.7845 -43.7845 -43.7631 -43.7631 -43.7630 -43.7630 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.4142 -21.4141 -21.4122 -21.4122 -21.3923 -21.3923 -21.3898 -21.3898 -21.3302 -21.3302 -21.3296 -21.3296 -19.3708 -19.3708 -19.3616 -19.3616 -19.3475 -19.3475 -19.3373 -19.3372 -19.2913 -19.2912 -19.2901 -19.2900 -19.2820 -19.2819 -19.2817 -19.2817 -19.2682 -19.2682 -19.2676 -19.2676 -19.1646 -19.1646 -19.1633 -19.1633 -3.2923 -3.2923 -3.0982 -3.0982 -2.3720 -2.3720 -2.0931 -2.0930 -1.8783 -1.8771 -1.8244 -1.8238 -1.8003 -1.7949 -1.7569 -1.7521 -1.6867 -1.6845 -1.6385 -1.6373 -1.6302 -1.6280 -1.6025 -1.6012 5.0407 5.0432 5.4396 5.4647 5.6102 5.6481 5.7492 5.7665 5.7812 5.7875 5.8790 5.8919 5.9209 5.9305 6.0051 6.0072 6.0487 6.0547 6.1099 6.1168 6.6716 6.6837 6.7464 6.7626 6.9710 6.9863 7.0892 7.1016 7.2778 7.3124 7.3801 7.3957 7.4955 7.5251 7.5599 7.5918 7.6477 7.6540 7.6673 7.6825 7.7936 7.8593 7.9409 7.9789 7.9957 8.0123 8.1113 8.1527 8.1880 8.2112 8.4109 8.4145 8.4691 8.4803 8.7079 8.7176 8.8229 8.8463 8.8675 8.9189 9.0154 9.0567 9.0804 9.1013 9.1904 9.2058 9.3128 9.3303 9.4071 9.4168 9.6239 9.6413 10.6629 10.6808 10.7700 10.7837 10.8349 10.8465 10.9747 11.0005 11.0358 11.0501 11.1166 11.1970 11.4082 11.4198 11.5255 11.5530 11.7740 11.8030 11.8435 11.8739 12.1607 12.1851 12.2349 12.2484 12.4374 12.4502 12.5049 12.5094 12.6315 12.6411 12.8050 12.8414 13.2937 13.2990 13.3351 13.3437 13.3538 13.3651 13.3913 13.4002 13.4420 13.4493 13.4651 13.4724 13.7409 13.7639 13.8213 13.8361 13.8820 13.8940 13.9207 13.9449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14900 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.7960 -43.7960 -43.7958 -43.7958 -43.7881 -43.7881 -43.7881 -43.7881 -43.7649 -43.7649 -43.7649 -43.7649 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.4049 -21.4048 -21.3996 -21.3995 -21.3858 -21.3858 -21.3775 -21.3774 -21.3524 -21.3524 -21.3494 -21.3494 -19.3758 -19.3757 -19.3691 -19.3691 -19.3333 -19.3332 -19.3283 -19.3283 -19.3012 -19.3012 -19.2988 -19.2988 -19.2582 -19.2582 -19.2491 -19.2490 -19.2462 -19.2462 -19.2440 -19.2439 -19.2148 -19.2148 -19.2075 -19.2075 -2.9366 -2.9366 -2.5408 -2.5408 -2.4214 -2.4210 -2.2965 -2.2960 -2.0935 -2.0934 -2.0097 -2.0097 -1.9053 -1.9053 -1.8539 -1.8537 -1.8405 -1.8405 -1.7442 -1.7438 -1.6987 -1.6980 -1.6549 -1.6549 5.1192 5.1260 5.2532 5.2666 5.2748 5.2756 5.6138 5.6326 5.8395 5.8567 6.2283 6.2315 6.3800 6.3917 6.3930 6.4011 6.5767 6.5767 6.6275 6.6292 6.7799 6.7982 6.8098 6.8380 6.9054 6.9255 6.9694 6.9725 7.0728 7.0802 7.1688 7.1808 7.3220 7.3349 7.4712 7.4894 7.8326 7.8527 7.9047 7.9182 7.9194 7.9442 7.9559 7.9676 8.0843 8.0872 8.1662 8.1722 8.3738 8.3742 8.4202 8.4354 8.5487 8.5495 8.6217 8.6362 8.7276 8.7471 8.7891 8.8276 8.9490 8.9627 9.1440 9.1588 9.1832 9.1941 9.3765 9.3843 9.6235 9.6449 9.8923 9.9246 10.2108 10.2396 10.4481 10.4540 10.5007 10.5188 10.5331 10.5396 10.6202 10.6398 10.6662 10.6716 11.4041 11.4156 11.5342 11.5413 11.6086 11.6089 11.8259 11.8296 12.0931 12.0965 12.2294 12.2368 12.2990 12.3052 12.5856 12.5899 12.8538 12.8653 13.1311 13.1333 13.2791 13.3087 13.3194 13.3290 13.3593 13.3603 13.3916 13.4197 13.5648 13.5662 13.6124 13.6202 13.6683 13.6706 13.6791 13.6864 13.7770 13.7853 13.8436 13.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9843 0.3090 0.3043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 14865 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.7959 -43.7959 -43.7958 -43.7958 -43.7880 -43.7880 -43.7879 -43.7879 -43.7648 -43.7648 -43.7648 -43.7648 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.4049 -21.4048 -21.3996 -21.3995 -21.3858 -21.3858 -21.3774 -21.3774 -21.3524 -21.3524 -21.3494 -21.3494 -19.3757 -19.3757 -19.3691 -19.3691 -19.3332 -19.3332 -19.3283 -19.3283 -19.3012 -19.3012 -19.2988 -19.2988 -19.2582 -19.2582 -19.2491 -19.2490 -19.2462 -19.2462 -19.2440 -19.2440 -19.2148 -19.2148 -19.2075 -19.2075 -2.8786 -2.8785 -2.7170 -2.7169 -2.3297 -2.3287 -2.2217 -2.2187 -2.1424 -2.1405 -1.9476 -1.9472 -1.8969 -1.8959 -1.8774 -1.8747 -1.8575 -1.8555 -1.7486 -1.7481 -1.7137 -1.7135 -1.6721 -1.6721 5.1570 5.1605 5.2114 5.2154 5.4586 5.4635 5.7116 5.7307 5.8921 5.9182 5.9965 6.0198 6.1473 6.1521 6.2403 6.2542 6.4204 6.4239 6.5126 6.5204 6.7070 6.7105 6.7949 6.8038 7.0324 7.0444 7.0987 7.1198 7.1584 7.1835 7.3279 7.3355 7.5622 7.5920 7.6863 7.7010 7.8205 7.8367 7.8780 7.9139 7.9284 7.9375 7.9974 8.0056 8.0621 8.0947 8.1224 8.1277 8.2890 8.3349 8.4208 8.4414 8.4788 8.4916 8.5224 8.5987 8.6764 8.7289 8.7726 8.7803 8.9777 9.0041 9.1683 9.2288 9.2624 9.2999 9.3264 9.3504 9.5580 9.5752 9.6572 9.6978 10.2818 10.3127 10.4330 10.4394 10.4527 10.4813 10.4873 10.4972 10.6479 10.6615 10.7247 10.7509 11.4684 11.4729 11.5077 11.5229 11.6601 11.6735 11.7461 11.7610 12.2080 12.2123 12.2568 12.2673 12.3292 12.3314 12.4932 12.5025 12.9186 12.9310 13.0424 13.0547 13.1840 13.1934 13.2602 13.2790 13.3722 13.4060 13.4542 13.4713 13.5410 13.5521 13.5634 13.5858 13.6105 13.6447 13.7246 13.7314 13.8092 13.8402 13.8775 13.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9987 0.9959 0.0100 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14887 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.7974 -43.7974 -43.7973 -43.7973 -43.7869 -43.7869 -43.7869 -43.7869 -43.7645 -43.7645 -43.7645 -43.7645 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.4033 -21.4031 -21.4030 -21.4027 -21.3872 -21.3870 -21.3863 -21.3862 -21.3450 -21.3450 -21.3448 -21.3448 -19.3607 -19.3606 -19.3595 -19.3593 -19.3499 -19.3498 -19.3486 -19.3485 -19.2969 -19.2969 -19.2963 -19.2963 -19.2610 -19.2607 -19.2588 -19.2585 -19.2510 -19.2509 -19.2494 -19.2494 -19.1973 -19.1973 -19.1973 -19.1973 -3.0709 -3.0709 -2.6547 -2.6547 -2.4417 -2.4415 -2.0645 -2.0636 -2.0612 -2.0606 -1.9064 -1.9053 -1.8944 -1.8912 -1.8838 -1.8819 -1.8407 -1.8377 -1.8341 -1.8315 -1.6475 -1.6469 -1.6439 -1.6431 5.1114 5.1141 5.3606 5.3692 5.5516 5.5578 5.6592 5.6682 5.6973 5.7162 5.9528 5.9933 6.0474 6.0761 6.3888 6.4165 6.4229 6.4403 6.5148 6.5201 6.6852 6.7022 6.7488 6.7513 6.9337 6.9663 7.0372 7.0452 7.0730 7.0987 7.2840 7.2849 7.5288 7.5406 7.5808 7.5949 7.6669 7.6752 7.8857 7.9350 7.9780 7.9891 8.0401 8.0694 8.1079 8.1343 8.1686 8.2313 8.3701 8.3738 8.3998 8.4164 8.5577 8.6222 8.6830 8.7085 8.7205 8.7272 8.8869 8.9018 8.9250 8.9401 9.0211 9.0252 9.1452 9.1505 9.2207 9.3203 9.4833 9.4862 9.8705 9.9001 10.1927 10.2210 10.5198 10.5227 10.5527 10.5779 10.6618 10.6672 10.7008 10.7101 10.7674 10.7702 11.4782 11.4879 11.5480 11.5529 11.5545 11.5646 11.8713 11.8740 12.1240 12.1253 12.1948 12.1996 12.3178 12.3235 12.6108 12.6310 12.8754 12.8902 12.9520 12.9935 13.1483 13.1520 13.3652 13.3668 13.3807 13.3951 13.4665 13.4859 13.5535 13.5562 13.6707 13.6738 13.7006 13.7123 13.7973 13.8210 13.8211 13.8350 13.8947 13.9161 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9746 0.9639 0.9596 0.9189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 14887 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.7974 -43.7974 -43.7973 -43.7973 -43.7869 -43.7869 -43.7869 -43.7869 -43.7645 -43.7645 -43.7645 -43.7645 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.4033 -21.4032 -21.4029 -21.4028 -21.3871 -21.3871 -21.3862 -21.3862 -21.3450 -21.3449 -21.3448 -21.3448 -19.3607 -19.3606 -19.3594 -19.3594 -19.3498 -19.3498 -19.3486 -19.3485 -19.2968 -19.2967 -19.2965 -19.2964 -19.2609 -19.2608 -19.2587 -19.2585 -19.2510 -19.2510 -19.2494 -19.2494 -19.1973 -19.1973 -19.1973 -19.1972 -3.0087 -3.0087 -2.8353 -2.8353 -2.2324 -2.2319 -2.0479 -2.0448 -2.0351 -2.0349 -1.9923 -1.9873 -1.9750 -1.9720 -1.9572 -1.9556 -1.7653 -1.7651 -1.7451 -1.7450 -1.6820 -1.6818 -1.6693 -1.6691 5.2692 5.2743 5.3897 5.3991 5.6135 5.6251 5.6322 5.6328 5.6990 5.7068 5.9463 5.9563 6.0475 6.0587 6.0956 6.1095 6.2140 6.2264 6.3297 6.3472 6.6831 6.6946 6.7540 6.7671 7.0043 7.0191 7.1258 7.1410 7.2589 7.2745 7.3770 7.3968 7.6499 7.6789 7.7219 7.7512 7.8005 7.8265 7.8812 7.8883 7.9309 7.9615 8.0212 8.0474 8.1002 8.1207 8.1671 8.2043 8.2561 8.2959 8.3244 8.3325 8.5493 8.5697 8.7292 8.7450 8.8397 8.8897 8.9152 8.9498 8.9711 9.0121 9.0433 9.0593 9.1006 9.1148 9.1782 9.2296 9.3757 9.3812 9.5110 9.5449 10.3755 10.3979 10.4539 10.4899 10.5412 10.5799 10.6052 10.6345 10.7203 10.7690 10.7974 10.8428 11.4771 11.4801 11.5106 11.5190 11.6594 11.6789 11.7771 11.7963 12.1702 12.1797 12.2492 12.2585 12.3512 12.3575 12.5416 12.5468 12.8405 12.8474 12.8638 12.8770 13.2000 13.2057 13.3789 13.3897 13.4318 13.4412 13.5293 13.5532 13.5945 13.6070 13.6244 13.6296 13.6640 13.6749 13.7955 13.8206 13.8470 13.8661 13.8834 13.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9983 0.9969 0.0106 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14856 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.7931 -43.7931 -43.7930 -43.7930 -43.7900 -43.7900 -43.7899 -43.7899 -43.7656 -43.7656 -43.7655 -43.7655 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.3943 -21.3943 -21.3941 -21.3940 -21.3799 -21.3796 -21.3795 -21.3792 -21.3612 -21.3611 -21.3611 -21.3611 -19.3600 -19.3600 -19.3597 -19.3597 -19.3299 -19.3295 -19.3293 -19.3290 -19.3193 -19.3192 -19.3191 -19.3190 -19.2448 -19.2445 -19.2436 -19.2434 -19.2345 -19.2345 -19.2344 -19.2344 -19.2269 -19.2268 -19.2255 -19.2254 -2.6071 -2.6063 -2.5594 -2.5584 -2.2661 -2.2651 -2.2426 -2.2421 -2.1991 -2.1988 -2.1055 -2.1047 -2.1029 -2.1023 -1.9569 -1.9569 -1.8848 -1.8846 -1.7739 -1.7726 -1.7455 -1.7442 -1.6748 -1.6746 5.2953 5.2976 5.3878 5.3931 5.4665 5.4683 5.6747 5.6771 5.9675 5.9764 6.2438 6.2751 6.2779 6.3026 6.3766 6.3953 6.5131 6.5631 6.5767 6.6164 6.6261 6.6299 6.6626 6.6641 6.7051 6.7361 6.8389 6.8728 6.9959 7.0581 7.1160 7.1236 7.3444 7.4172 7.4173 7.4504 7.8729 7.8935 7.9414 7.9613 8.0423 8.0624 8.0671 8.0916 8.1342 8.1354 8.1908 8.2129 8.2817 8.2839 8.3542 8.3685 8.5515 8.5659 8.5806 8.5938 8.8655 8.8856 9.0616 9.0769 9.1212 9.1455 9.2205 9.2414 9.4336 9.4470 9.5764 9.6729 9.6947 9.7429 9.8364 9.8379 10.1489 10.1594 10.1790 10.1949 10.3066 10.3136 10.4084 10.4114 10.4353 10.4535 10.4950 10.4969 11.4158 11.4205 11.4725 11.4739 11.6299 11.6301 11.7449 11.7471 12.0872 12.0948 12.1315 12.1463 12.4966 12.5045 12.5534 12.5580 12.7895 12.8023 12.9437 12.9475 13.2430 13.2593 13.2699 13.2722 13.3615 13.3696 13.3761 13.3988 13.4002 13.4075 13.6052 13.6084 13.7163 13.7365 13.7465 13.7559 13.8342 13.8598 13.8948 13.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.0851 0.0841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1574 ( 14871 PWs) bands (ev): -52.9441 -52.9441 -52.9441 -52.9441 -43.7931 -43.7931 -43.7931 -43.7931 -43.7900 -43.7900 -43.7899 -43.7899 -43.7656 -43.7656 -43.7655 -43.7655 -27.3830 -27.3830 -27.3830 -27.3830 -26.6010 -26.6010 -26.6010 -26.6010 -26.4864 -26.4864 -26.4864 -26.4864 -21.3943 -21.3942 -21.3941 -21.3941 -21.3798 -21.3796 -21.3795 -21.3793 -21.3612 -21.3612 -21.3611 -21.3611 -19.3599 -19.3599 -19.3598 -19.3598 -19.3297 -19.3295 -19.3294 -19.3291 -19.3192 -19.3192 -19.3191 -19.3190 -19.2447 -19.2446 -19.2435 -19.2434 -19.2345 -19.2345 -19.2344 -19.2344 -19.2269 -19.2268 -19.2255 -19.2254 -2.5650 -2.5625 -2.5289 -2.5249 -2.3977 -2.3928 -2.3765 -2.3732 -2.1189 -2.1188 -2.0419 -2.0418 -1.9787 -1.9780 -1.9740 -1.9732 -1.8281 -1.8273 -1.8152 -1.8146 -1.7911 -1.7908 -1.7088 -1.7087 5.3365 5.3378 5.3930 5.3936 5.5818 5.5851 5.7593 5.7707 5.9595 5.9677 6.0954 6.1051 6.1565 6.1674 6.3090 6.3184 6.3975 6.4197 6.4503 6.4694 6.4993 6.5255 6.5913 6.6006 6.8800 6.8854 6.9335 6.9465 7.1816 7.2087 7.2611 7.2704 7.4165 7.4209 7.4547 7.4649 7.8313 7.8386 7.9503 7.9641 7.9785 7.9934 8.0321 8.0370 8.2442 8.2501 8.2681 8.2821 8.3494 8.3750 8.4296 8.4536 8.5136 8.5499 8.6115 8.6407 8.8743 8.9211 9.0530 9.0882 9.1118 9.1286 9.2334 9.2590 9.3976 9.4358 9.4862 9.5002 9.5369 9.5718 9.7286 9.7321 10.0993 10.1124 10.1953 10.2091 10.3255 10.3389 10.3691 10.3960 10.4823 10.5075 10.5350 10.5596 11.4775 11.4796 11.5142 11.5160 11.6127 11.6158 11.6764 11.6778 12.1227 12.1260 12.1649 12.1742 12.4743 12.4859 12.5270 12.5348 12.7986 12.8028 12.9161 12.9254 13.2563 13.2666 13.3264 13.3319 13.3680 13.3777 13.4264 13.4392 13.4944 13.5046 13.5156 13.5341 13.6416 13.6679 13.6857 13.6913 13.7562 13.7576 13.7984 13.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9978 0.9975 0.2477 0.2082 0.0030 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5976 ev ! total energy = -1250.51128020 Ry Harris-Foulkes estimate = -1250.51128020 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -438.70770034 Ry hartree contribution = 292.99224595 Ry xc contribution = -230.44668260 Ry ewald contribution = -874.34860553 Ry smearing contrib. (-TS) = -0.00053768 Ry convergence has been achieved in 14 iterations Writing output data file Nb3VSe6.save init_run : 11.50s CPU 7.42s WALL ( 1 calls) electrons : 314.85s CPU 229.02s WALL ( 1 calls) Called by init_run: wfcinit : 8.30s CPU 5.19s WALL ( 1 calls) potinit : 0.38s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 235.22s CPU 184.90s WALL ( 15 calls) sum_band : 64.24s CPU 34.83s WALL ( 15 calls) v_of_rho : 0.83s CPU 0.45s WALL ( 15 calls) v_h : 0.07s CPU 0.04s WALL ( 15 calls) v_xc : 0.76s CPU 0.41s WALL ( 15 calls) newd : 14.24s CPU 8.65s WALL ( 15 calls) mix_rho : 0.53s CPU 0.28s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.31s WALL ( 310 calls) cegterg : 227.66s CPU 180.86s WALL ( 150 calls) Called by sum_band: sum_band:bec : 6.14s CPU 3.12s WALL ( 150 calls) addusdens : 10.28s CPU 6.80s WALL ( 15 calls) Called by *egterg: h_psi : 145.38s CPU 98.84s WALL ( 711 calls) s_psi : 12.76s CPU 11.28s WALL ( 711 calls) g_psi : 0.13s CPU 0.13s WALL ( 551 calls) cdiaghg : 50.62s CPU 50.69s WALL ( 691 calls) cegterg:over : 8.60s CPU 8.57s WALL ( 551 calls) cegterg:upda : 6.40s CPU 6.30s WALL ( 551 calls) cegterg:last : 2.34s CPU 2.40s WALL ( 150 calls) cdiaghg:chol : 2.63s CPU 2.68s WALL ( 691 calls) cdiaghg:inve : 2.04s CPU 2.09s WALL ( 691 calls) cdiaghg:para : 4.53s CPU 4.55s WALL ( 1382 calls) Called by h_psi: h_psi:vloc : 118.76s CPU 77.68s WALL ( 711 calls) h_psi:vnl : 26.24s CPU 20.86s WALL ( 711 calls) add_vuspsi : 12.80s CPU 10.41s WALL ( 711 calls) General routines calbec : 22.58s CPU 15.08s WALL ( 861 calls) fft : 2.43s CPU 1.34s WALL ( 459 calls) ffts : 0.27s CPU 0.14s WALL ( 120 calls) fftw : 140.40s CPU 87.04s WALL ( 391948 calls) interpolate : 0.72s CPU 0.41s WALL ( 120 calls) Parallel routines fft_scatter : 85.20s CPU 57.02s WALL ( 392527 calls) PWSCF : 5m34.86s CPU 4m23.21s WALL This run was terminated on: 17:17:49 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=