Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:21 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 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 39 39 10 3633 3633 502 Max 40 40 11 3642 3642 521 Sum 2839 2839 757 261865 261865 36733 bravais-lattice index = 14 lattice parameter (alat) = 11.3213 a.u. unit-cell volume = 2709.4893 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 174.00 number of Kohn-Sham states= 208 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.321348 celldm(2)= 1.000000 celldm(3)= 2.156067 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 2.156067 ) 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 0.463807 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -1.0780337 ) 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 ) ( 1.0780337 ) 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 ) ( -1.0780337 ) 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 ) ( -1.0780337 ) 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 ) ( 1.0780337 ) 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 ) ( 1.0780337 ) 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 0.1546025), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1546025), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1546025), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1546025), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1546025), 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: 261865 G-vectors FFT dimensions: ( 72, 72, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.93 Mb ( 924, 208) NL pseudopotentials 3.10 Mb ( 462, 440) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3640) G-vector shells 0.01 Mb ( 1840) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.73 Mb ( 924, 832) Each subspace H/S matrix 0.29 Mb ( 138, 138) Each matrix 2.79 Mb ( 440, 2, 208) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 173.76728, renormalised to 174.00000 Starting wfc are 252 randomized atomic wfcs total cpu time spent up to now is 19.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 1.4 total cpu time spent up to now is 63.7 secs total energy = -1190.04244603 Ry Harris-Foulkes estimate = -1190.53813693 Ry estimated scf accuracy < 0.71185240 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 5.0 total cpu time spent up to now is 92.4 secs total energy = -1187.87936834 Ry Harris-Foulkes estimate = -1192.53496946 Ry estimated scf accuracy < 39.04902055 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 6.6 total cpu time spent up to now is 120.2 secs total energy = -1190.31197397 Ry Harris-Foulkes estimate = -1190.49620560 Ry estimated scf accuracy < 0.77254336 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 5.2 total cpu time spent up to now is 139.7 secs total energy = -1190.33119688 Ry Harris-Foulkes estimate = -1190.46709976 Ry estimated scf accuracy < 0.64534957 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.1 total cpu time spent up to now is 154.9 secs total energy = -1190.38837704 Ry Harris-Foulkes estimate = -1190.40588392 Ry estimated scf accuracy < 0.10781193 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-05, avg # of iterations = 6.4 total cpu time spent up to now is 175.0 secs total energy = -1190.39696037 Ry Harris-Foulkes estimate = -1190.40287132 Ry estimated scf accuracy < 0.03023258 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 7.2 total cpu time spent up to now is 194.1 secs total energy = -1190.39862188 Ry Harris-Foulkes estimate = -1190.39923696 Ry estimated scf accuracy < 0.00478313 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 8.6 total cpu time spent up to now is 216.1 secs total energy = -1190.39895083 Ry Harris-Foulkes estimate = -1190.39903650 Ry estimated scf accuracy < 0.00050410 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 4.4 total cpu time spent up to now is 233.0 secs total energy = -1190.39901060 Ry Harris-Foulkes estimate = -1190.39902188 Ry estimated scf accuracy < 0.00004134 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 3.1 total cpu time spent up to now is 250.0 secs total energy = -1190.39901618 Ry Harris-Foulkes estimate = -1190.39901727 Ry estimated scf accuracy < 0.00000565 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 4.5 total cpu time spent up to now is 267.4 secs total energy = -1190.39901691 Ry Harris-Foulkes estimate = -1190.39901694 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-11, avg # of iterations = 4.4 total cpu time spent up to now is 289.2 secs total energy = -1190.39901696 Ry Harris-Foulkes estimate = -1190.39901698 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 2.9 total cpu time spent up to now is 304.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32775 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0761 -44.0761 -44.0761 -44.0761 -44.0540 -44.0540 -44.0540 -44.0540 -44.0472 -44.0472 -44.0472 -44.0472 -22.8996 -22.8996 -22.8995 -22.8995 -22.2525 -22.2525 -22.2522 -22.2522 -22.2469 -22.2469 -22.2469 -22.2469 -21.6606 -21.6606 -21.6597 -21.6597 -21.6402 -21.6402 -21.6399 -21.6399 -21.5712 -21.5712 -21.5696 -21.5696 -19.6009 -19.6009 -19.6009 -19.6009 -19.5589 -19.5589 -19.5589 -19.5589 -19.5534 -19.5534 -19.5530 -19.5530 -19.5391 -19.5391 -19.5389 -19.5389 -19.5264 -19.5264 -19.5252 -19.5252 -19.3867 -19.3867 -19.3867 -19.3867 -3.6467 -3.6467 -3.1939 -3.1939 -2.8902 -2.8902 -2.2698 -2.2698 -1.9190 -1.9190 -1.8855 -1.8855 -1.8846 -1.8846 -1.8606 -1.8606 -1.7952 -1.7952 -1.7782 -1.7782 -1.7577 -1.7577 -1.7506 -1.7506 4.5250 4.5250 5.6076 5.6076 5.6333 5.6333 5.6799 5.6799 5.7489 5.7489 5.8149 5.8149 5.9062 5.9062 6.0014 6.0014 6.3024 6.3024 6.3280 6.3280 6.3474 6.3474 6.3508 6.3508 6.3981 6.3981 6.5072 6.5072 6.7138 6.7138 6.7411 6.7411 6.9916 6.9916 7.0468 7.0468 7.0716 7.0716 7.0811 7.0811 7.3096 7.3096 7.8314 7.8314 7.8551 7.8551 7.8563 7.8563 7.9933 7.9933 8.1478 8.1478 8.1741 8.1741 8.7595 8.7595 8.7605 8.7605 8.8350 8.8350 8.8692 8.8692 9.2206 9.2206 9.4252 9.4252 9.4590 9.4590 9.6815 9.6815 9.9918 9.9918 9.9946 9.9946 10.8841 10.8841 10.9512 10.9512 11.0241 11.0241 11.0908 11.0908 11.5366 11.5366 11.7349 11.7349 11.7625 11.7625 11.7767 11.7767 11.8215 11.8215 11.8674 11.8674 11.8805 11.8805 12.1980 12.1980 12.6423 12.6423 12.7547 12.7547 12.7692 12.7692 12.7858 12.7858 12.8089 12.8089 12.8540 12.8540 13.0892 13.0892 13.3412 13.3412 13.4117 13.4117 13.4910 13.4910 13.5654 13.5654 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 0.3546 0.3546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1546 ( 32638 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0761 -44.0761 -44.0761 -44.0761 -44.0540 -44.0540 -44.0540 -44.0540 -44.0472 -44.0472 -44.0472 -44.0472 -22.8996 -22.8996 -22.8995 -22.8995 -22.2525 -22.2524 -22.2523 -22.2522 -22.2469 -22.2469 -22.2469 -22.2469 -21.6609 -21.6605 -21.6598 -21.6594 -21.6406 -21.6405 -21.6397 -21.6395 -21.5708 -21.5708 -21.5700 -21.5700 -19.6009 -19.6009 -19.6009 -19.6009 -19.5589 -19.5589 -19.5589 -19.5589 -19.5537 -19.5534 -19.5530 -19.5527 -19.5394 -19.5393 -19.5387 -19.5386 -19.5261 -19.5261 -19.5255 -19.5255 -19.3867 -19.3867 -19.3867 -19.3867 -3.5771 -3.5771 -3.3841 -3.3841 -2.6601 -2.6601 -2.3833 -2.3833 -1.9299 -1.9178 -1.8927 -1.8876 -1.8837 -1.8620 -1.8429 -1.8408 -1.8398 -1.7999 -1.7931 -1.7769 -1.7589 -1.7515 -1.7449 -1.7407 4.7656 4.7665 5.3911 5.3983 5.5727 5.6041 5.6578 5.6955 5.7161 5.7270 5.7454 5.7652 5.7845 5.8155 5.8464 5.9594 6.1383 6.2971 6.3063 6.3151 6.3303 6.3874 6.3905 6.3974 6.4294 6.4365 6.4492 6.5272 6.5783 6.6155 6.7881 6.7929 6.8763 6.9195 7.1518 7.1860 7.2287 7.2837 7.4235 7.4929 7.5473 7.5919 7.6522 7.7128 7.7974 7.8337 7.8484 7.8579 7.8781 7.8848 8.2030 8.2257 8.3378 8.3673 8.6971 8.7372 8.7538 8.7982 8.8237 8.8334 8.8667 8.8808 9.0335 9.0409 9.2549 9.3268 9.3892 9.4261 9.4618 9.5337 9.6052 9.6441 10.7297 10.7316 10.8338 10.8726 10.9009 10.9385 11.0435 11.1111 11.2397 11.2584 11.2614 11.3421 11.3965 11.4179 11.5285 11.5793 11.8561 11.8707 11.8878 11.8878 11.8989 11.9081 12.2547 12.2624 12.3548 12.3632 12.3902 12.3912 12.5765 12.6009 12.7489 12.7548 12.7650 12.7727 12.9073 12.9115 12.9466 12.9484 13.0331 13.0342 13.3249 13.3259 13.3407 13.3456 13.3461 13.4608 13.4690 13.4695 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 0.9997 0.5004 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32734 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0734 -44.0734 -44.0734 -44.0734 -44.0554 -44.0554 -44.0554 -44.0554 -44.0485 -44.0485 -44.0485 -44.0485 -22.8996 -22.8996 -22.8995 -22.8995 -22.2525 -22.2525 -22.2522 -22.2522 -22.2469 -22.2469 -22.2469 -22.2469 -21.6558 -21.6555 -21.6533 -21.6531 -21.6392 -21.6390 -21.6362 -21.6361 -21.5797 -21.5797 -21.5781 -21.5781 -19.6059 -19.6059 -19.5967 -19.5967 -19.5866 -19.5865 -19.5766 -19.5766 -19.5306 -19.5306 -19.5292 -19.5292 -19.5262 -19.5260 -19.5226 -19.5225 -19.5212 -19.5210 -19.5178 -19.5177 -19.4087 -19.4087 -19.4075 -19.4075 -3.4919 -3.4919 -3.0597 -3.0597 -2.7978 -2.7977 -2.2213 -2.2211 -2.0528 -2.0523 -1.9775 -1.9769 -1.9525 -1.9493 -1.9390 -1.9350 -1.8932 -1.8918 -1.8522 -1.8504 -1.8085 -1.8075 -1.7937 -1.7933 4.7127 4.7134 5.3198 5.3306 5.5085 5.5340 5.5835 5.5845 5.6904 5.7020 5.8180 5.8203 5.8751 5.8754 5.9392 5.9511 5.9609 5.9715 6.1707 6.1710 6.4792 6.4940 6.6666 6.6816 6.7147 6.7204 6.8377 6.8507 6.9768 6.9999 7.0703 7.0985 7.2512 7.2590 7.2867 7.3103 7.3493 7.3586 7.3822 7.3898 7.4394 7.4897 7.7033 7.7046 7.8447 7.8537 8.0490 8.0514 8.0933 8.1347 8.1948 8.1989 8.2614 8.2644 8.3400 8.3924 8.5800 8.5892 8.8005 8.8434 8.9116 8.9245 8.9471 8.9916 9.0917 9.0996 9.1418 9.1571 9.2862 9.2887 9.7987 9.8154 10.0691 10.0830 10.6451 10.6457 10.6945 10.7005 10.7700 10.7834 10.8457 10.8512 10.9736 10.9787 11.5670 11.5820 11.6675 11.6838 11.7061 11.7079 11.9317 11.9377 11.9739 11.9755 12.2525 12.2591 12.3783 12.3923 12.6387 12.6664 12.7272 12.7453 12.7744 12.7955 13.0126 13.0217 13.1050 13.1248 13.1545 13.1565 13.1747 13.1749 13.2323 13.2357 13.2645 13.2991 13.3374 13.3877 13.5196 13.5338 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 0.0558 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1546 ( 32715 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0734 -44.0734 -44.0734 -44.0734 -44.0554 -44.0554 -44.0554 -44.0554 -44.0485 -44.0485 -44.0485 -44.0485 -22.8996 -22.8996 -22.8995 -22.8995 -22.2525 -22.2524 -22.2523 -22.2523 -22.2469 -22.2469 -22.2469 -22.2469 -21.6558 -21.6556 -21.6532 -21.6530 -21.6392 -21.6392 -21.6361 -21.6361 -21.5794 -21.5793 -21.5784 -21.5784 -19.6059 -19.6059 -19.5967 -19.5967 -19.5866 -19.5865 -19.5766 -19.5766 -19.5304 -19.5303 -19.5296 -19.5295 -19.5261 -19.5260 -19.5226 -19.5225 -19.5211 -19.5210 -19.5178 -19.5177 -19.4087 -19.4087 -19.4075 -19.4075 -3.4261 -3.4261 -3.2434 -3.2434 -2.5794 -2.5793 -2.3246 -2.3245 -2.0434 -2.0410 -1.9994 -1.9973 -1.9659 -1.9572 -1.9268 -1.9188 -1.8875 -1.8827 -1.8365 -1.8335 -1.8230 -1.8196 -1.7974 -1.7957 4.9293 4.9312 5.3237 5.3485 5.4608 5.4968 5.5880 5.6010 5.6355 5.6441 5.7289 5.7393 5.7653 5.7786 5.8528 5.8641 5.8926 5.9068 5.9690 5.9759 6.4892 6.5136 6.5567 6.5834 6.8044 6.8144 6.9023 6.9123 7.1099 7.1463 7.2020 7.2147 7.3148 7.3472 7.3616 7.3946 7.4395 7.4562 7.4647 7.4821 7.5831 7.6487 7.7051 7.7392 7.7655 7.7836 7.8798 7.9323 7.9844 8.0150 8.2528 8.2608 8.2961 8.3137 8.4626 8.4707 8.6004 8.6165 8.6722 8.7074 8.8806 8.9198 8.9308 8.9513 9.0151 9.0388 9.1595 9.1853 9.2164 9.2248 9.4246 9.4404 10.4739 10.4879 10.6086 10.6183 10.6810 10.6918 10.7989 10.8321 10.8489 10.8791 10.9145 11.0044 11.4256 11.4396 11.5528 11.5733 11.8199 11.8372 11.8894 11.9122 12.1493 12.1756 12.3016 12.3089 12.4150 12.4248 12.4642 12.4766 12.6089 12.6204 12.7527 12.7868 13.0508 13.0638 13.1191 13.1268 13.1551 13.1581 13.1733 13.1827 13.2144 13.2457 13.2736 13.2816 13.4967 13.5012 13.5438 13.5696 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 0.9995 0.9985 0.1432 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32772 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0671 -44.0671 -44.0671 -44.0671 -44.0594 -44.0594 -44.0593 -44.0593 -44.0509 -44.0509 -44.0509 -44.0509 -22.8996 -22.8996 -22.8996 -22.8996 -22.2525 -22.2524 -22.2523 -22.2523 -22.2470 -22.2470 -22.2470 -22.2470 -21.6472 -21.6471 -21.6410 -21.6408 -21.6316 -21.6315 -21.6219 -21.6218 -21.6027 -21.6027 -21.5989 -21.5989 -19.6127 -19.6127 -19.6072 -19.6071 -19.5715 -19.5715 -19.5680 -19.5679 -19.5447 -19.5446 -19.5425 -19.5424 -19.5010 -19.5009 -19.4932 -19.4932 -19.4908 -19.4905 -19.4894 -19.4892 -19.4581 -19.4581 -19.4511 -19.4511 -3.0727 -3.0727 -2.7055 -2.7054 -2.5907 -2.5904 -2.4598 -2.4594 -2.2697 -2.2697 -2.1920 -2.1920 -2.0875 -2.0872 -2.0580 -2.0580 -2.0212 -2.0211 -1.9283 -1.9263 -1.9141 -1.9117 -1.8693 -1.8693 4.9896 4.9936 5.1458 5.1459 5.1620 5.1711 5.4879 5.5063 5.6976 5.7145 6.0773 6.0790 6.1899 6.1920 6.2166 6.2377 6.3828 6.3856 6.4325 6.4338 6.6066 6.6185 6.6379 6.6689 6.7108 6.7310 6.8088 6.8133 6.8905 6.8984 7.0196 7.0317 7.1620 7.1774 7.2891 7.3082 7.6477 7.6741 7.7188 7.7463 7.7748 7.7820 7.8130 7.8244 7.8743 7.8750 7.9667 7.9679 8.1597 8.1762 8.2293 8.2409 8.3342 8.3447 8.4189 8.4216 8.5371 8.5762 8.6173 8.6345 8.7556 8.7733 8.9780 8.9808 9.0079 9.0436 9.1619 9.1664 9.3905 9.4069 9.6005 9.6364 10.0878 10.1140 10.2535 10.2580 10.3183 10.3342 10.3486 10.3592 10.4216 10.4514 10.4775 10.4909 11.4078 11.4184 11.5716 11.5805 11.6400 11.6437 11.8764 11.8773 12.0907 12.0924 12.2271 12.2302 12.2898 12.2996 12.5417 12.5459 12.8200 12.8255 13.0022 13.0104 13.0383 13.0425 13.0549 13.0581 13.2191 13.2306 13.2360 13.2433 13.3546 13.3615 13.3682 13.3798 13.4342 13.4413 13.4494 13.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0404 0.0213 0.0003 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 k = 0.0000 0.4619 0.1546 ( 32755 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0671 -44.0671 -44.0671 -44.0671 -44.0594 -44.0594 -44.0593 -44.0593 -44.0509 -44.0509 -44.0509 -44.0509 -22.8996 -22.8996 -22.8996 -22.8996 -22.2524 -22.2524 -22.2524 -22.2523 -22.2470 -22.2470 -22.2470 -22.2470 -21.6471 -21.6470 -21.6410 -21.6409 -21.6315 -21.6315 -21.6219 -21.6219 -21.6026 -21.6026 -21.5990 -21.5990 -19.6127 -19.6127 -19.6072 -19.6072 -19.5715 -19.5715 -19.5680 -19.5679 -19.5446 -19.5445 -19.5425 -19.5425 -19.5010 -19.5009 -19.4932 -19.4932 -19.4908 -19.4906 -19.4894 -19.4892 -19.4581 -19.4581 -19.4511 -19.4511 -3.0192 -3.0191 -2.8699 -2.8698 -2.4813 -2.4795 -2.3905 -2.3853 -2.3374 -2.3339 -2.1747 -2.1744 -2.0722 -2.0714 -2.0531 -2.0503 -2.0313 -2.0287 -1.9617 -1.9609 -1.9051 -1.9049 -1.8800 -1.8799 5.0209 5.0227 5.0819 5.0840 5.3511 5.3555 5.5874 5.6073 5.7416 5.7676 5.8601 5.8831 5.9737 5.9829 6.0920 6.1040 6.2474 6.2522 6.3371 6.3449 6.5210 6.5267 6.6274 6.6392 6.8500 6.8628 6.9322 6.9522 6.9769 6.9987 7.1615 7.1681 7.3650 7.3982 7.4882 7.5023 7.6186 7.6327 7.7342 7.7542 7.7638 7.7734 7.8297 7.8332 7.8540 7.8842 7.9154 7.9255 8.0807 8.1231 8.1961 8.2287 8.2851 8.3238 8.3411 8.4066 8.4882 8.5446 8.5834 8.5949 8.8077 8.8379 8.9831 9.0369 9.0781 9.1115 9.1267 9.1507 9.3276 9.3373 9.4033 9.4408 10.1428 10.1737 10.2497 10.2536 10.2769 10.3005 10.3183 10.3305 10.4452 10.4605 10.5260 10.5515 11.4908 11.4968 11.5482 11.5674 11.7018 11.7120 11.7959 11.8045 12.1977 12.2032 12.2661 12.2776 12.3360 12.3592 12.4694 12.4798 12.6970 12.7097 12.8062 12.8217 13.0363 13.0531 13.1269 13.1412 13.2235 13.2484 13.2609 13.2687 13.3391 13.3487 13.3650 13.3672 13.4210 13.4549 13.4957 13.5114 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 0.9408 0.9110 0.1904 0.0540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32706 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0689 -44.0689 -44.0689 -44.0689 -44.0577 -44.0577 -44.0577 -44.0577 -44.0507 -44.0507 -44.0507 -44.0507 -22.8996 -22.8996 -22.8996 -22.8995 -22.2525 -22.2525 -22.2523 -22.2523 -22.2470 -22.2470 -22.2470 -22.2470 -21.6452 -21.6443 -21.6442 -21.6433 -21.6338 -21.6337 -21.6324 -21.6323 -21.5948 -21.5948 -21.5934 -21.5934 -19.5978 -19.5977 -19.5963 -19.5963 -19.5892 -19.5888 -19.5878 -19.5874 -19.5398 -19.5398 -19.5387 -19.5387 -19.5050 -19.5048 -19.5014 -19.5012 -19.4980 -19.4977 -19.4952 -19.4949 -19.4407 -19.4406 -19.4406 -19.4406 -3.2049 -3.2049 -2.8159 -2.8158 -2.6304 -2.6302 -2.2189 -2.2183 -2.2119 -2.2115 -2.1374 -2.1372 -2.0738 -2.0698 -2.0696 -2.0657 -2.0191 -2.0179 -2.0151 -2.0138 -1.8613 -1.8607 -1.8565 -1.8555 5.0230 5.0254 5.2604 5.2697 5.4203 5.4280 5.5220 5.5288 5.5469 5.5622 5.7910 5.8305 5.8787 5.9063 6.2064 6.2407 6.2440 6.2633 6.3183 6.3208 6.4812 6.5065 6.5661 6.5778 6.7377 6.7700 6.8622 6.8693 6.8922 6.9235 7.1395 7.1410 7.3626 7.3815 7.3988 7.4100 7.5262 7.5325 7.6677 7.7180 7.7972 7.8094 7.8513 7.8793 7.9200 7.9602 7.9782 8.0464 8.1545 8.1685 8.1961 8.2151 8.3391 8.3933 8.4884 8.5073 8.5260 8.5342 8.7034 8.7484 8.7654 8.7660 8.8659 8.8724 8.9811 9.0225 9.0281 9.0791 9.2716 9.2978 9.5381 9.5835 10.0553 10.0795 10.3486 10.3513 10.3718 10.3951 10.4784 10.4836 10.5231 10.5449 10.5525 10.5677 11.4944 11.5074 11.5756 11.5883 11.5942 11.6006 11.9295 11.9327 12.1277 12.1321 12.2211 12.2234 12.3117 12.3161 12.5672 12.5890 12.7838 12.7875 12.8387 12.8925 13.0050 13.0199 13.1108 13.1233 13.1773 13.1804 13.3064 13.3099 13.3295 13.3404 13.4522 13.4579 13.4679 13.4885 13.5443 13.5635 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 0.9244 0.8248 0.0303 0.0122 0.0079 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1546 ( 32771 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0689 -44.0689 -44.0689 -44.0689 -44.0577 -44.0577 -44.0577 -44.0577 -44.0507 -44.0507 -44.0507 -44.0507 -22.8996 -22.8996 -22.8996 -22.8996 -22.2524 -22.2524 -22.2524 -22.2523 -22.2470 -22.2470 -22.2470 -22.2470 -21.6451 -21.6446 -21.6438 -21.6432 -21.6340 -21.6339 -21.6323 -21.6322 -21.5945 -21.5944 -21.5938 -21.5937 -19.5978 -19.5977 -19.5963 -19.5963 -19.5891 -19.5889 -19.5877 -19.5875 -19.5395 -19.5395 -19.5390 -19.5390 -19.5050 -19.5049 -19.5013 -19.5012 -19.4980 -19.4978 -19.4951 -19.4950 -19.4407 -19.4406 -19.4406 -19.4406 -3.1470 -3.1469 -2.9858 -2.9857 -2.4356 -2.4352 -2.2277 -2.2260 -2.1980 -2.1962 -2.1848 -2.1823 -2.1462 -2.1453 -2.1209 -2.1187 -1.9657 -1.9654 -1.9359 -1.9357 -1.8930 -1.8927 -1.8744 -1.8742 5.1728 5.1779 5.2862 5.2965 5.4719 5.4826 5.4906 5.4917 5.5420 5.5481 5.7823 5.7923 5.9026 5.9089 5.9353 5.9464 6.0498 6.0625 6.1617 6.1820 6.4873 6.5015 6.5747 6.5923 6.8179 6.8363 6.9307 6.9450 7.0930 7.1125 7.2111 7.2329 7.4546 7.4883 7.5503 7.5784 7.6195 7.6242 7.6836 7.7123 7.7481 7.7728 7.8168 7.8430 7.9273 7.9401 7.9889 8.0089 8.0620 8.0831 8.1078 8.1188 8.3535 8.3796 8.5305 8.5504 8.6225 8.6801 8.7558 8.7724 8.7854 8.8149 8.8651 8.8729 8.9012 8.9285 9.0248 9.0797 9.1709 9.1846 9.2393 9.2983 10.2166 10.2365 10.2870 10.3148 10.3803 10.4039 10.4372 10.4520 10.5190 10.5688 10.5971 10.6468 11.5099 11.5168 11.5475 11.5568 11.6970 11.7063 11.8248 11.8398 12.1948 12.2092 12.2413 12.2472 12.3763 12.3855 12.4947 12.5047 12.7348 12.7456 12.7868 12.8024 12.9769 12.9870 13.1434 13.1542 13.2206 13.2351 13.2999 13.3304 13.3708 13.3897 13.4176 13.4306 13.4383 13.4432 13.5597 13.5941 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 0.7965 0.7028 0.1982 0.1108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32742 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0638 -44.0638 -44.0637 -44.0637 -44.0611 -44.0611 -44.0611 -44.0611 -44.0524 -44.0524 -44.0524 -44.0524 -22.8996 -22.8996 -22.8996 -22.8996 -22.2524 -22.2524 -22.2524 -22.2524 -22.2470 -22.2470 -22.2470 -22.2470 -21.6369 -21.6369 -21.6353 -21.6353 -21.6219 -21.6213 -21.6202 -21.6194 -21.6152 -21.6149 -21.6147 -21.6146 -19.5982 -19.5982 -19.5977 -19.5977 -19.5673 -19.5670 -19.5668 -19.5664 -19.5639 -19.5637 -19.5635 -19.5633 -19.4872 -19.4869 -19.4861 -19.4858 -19.4788 -19.4787 -19.4781 -19.4778 -19.4727 -19.4725 -19.4705 -19.4704 -2.7500 -2.7492 -2.7018 -2.7006 -2.4434 -2.4413 -2.4095 -2.4082 -2.3690 -2.3687 -2.2879 -2.2879 -2.2662 -2.2658 -2.1327 -2.1326 -2.0672 -2.0667 -2.0061 -2.0043 -1.9661 -1.9645 -1.8905 -1.8904 5.1913 5.1931 5.3137 5.3179 5.3395 5.3415 5.5640 5.5685 5.8080 5.8144 6.0984 6.1335 6.1398 6.1541 6.1748 6.1943 6.3481 6.3555 6.3847 6.4046 6.4307 6.4522 6.4758 6.4767 6.5233 6.5556 6.6812 6.7174 6.7963 6.8654 6.9350 6.9441 7.1467 7.2192 7.2309 7.2614 7.6716 7.6901 7.7308 7.7441 7.8000 7.8392 7.9165 7.9193 7.9485 7.9647 8.0151 8.0162 8.1076 8.1140 8.1790 8.2070 8.3825 8.3917 8.4096 8.4216 8.6340 8.6538 8.8920 8.8966 8.9695 8.9890 9.0565 9.0725 9.2737 9.2856 9.3472 9.4414 9.4561 9.5041 9.6255 9.6324 9.9904 9.9911 9.9993 10.0208 10.1074 10.1163 10.2042 10.2054 10.2423 10.2603 10.3122 10.3137 11.4324 11.4356 11.4841 11.4843 11.6733 11.6737 11.8007 11.8023 12.1171 12.1231 12.1958 12.2095 12.4265 12.4370 12.5132 12.5180 12.7571 12.7711 12.8227 12.8239 13.0293 13.0300 13.0348 13.0497 13.1585 13.1652 13.1993 13.2034 13.2264 13.2547 13.3672 13.3676 13.4631 13.4961 13.5094 13.5223 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 0.9991 0.9989 0.9630 0.9626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1546 ( 32750 PWs) bands (ev): -46.1608 -46.1608 -46.1608 -46.1608 -44.0638 -44.0638 -44.0638 -44.0638 -44.0611 -44.0611 -44.0611 -44.0611 -44.0524 -44.0524 -44.0524 -44.0524 -22.8996 -22.8996 -22.8996 -22.8996 -22.2524 -22.2524 -22.2524 -22.2524 -22.2470 -22.2470 -22.2470 -22.2470 -21.6366 -21.6365 -21.6357 -21.6357 -21.6216 -21.6207 -21.6207 -21.6197 -21.6153 -21.6152 -21.6145 -21.6145 -19.5981 -19.5981 -19.5978 -19.5978 -19.5672 -19.5670 -19.5668 -19.5665 -19.5638 -19.5637 -19.5635 -19.5634 -19.4871 -19.4870 -19.4860 -19.4858 -19.4788 -19.4787 -19.4780 -19.4779 -19.4727 -19.4725 -19.4705 -19.4704 -2.7127 -2.7102 -2.6781 -2.6741 -2.5503 -2.5456 -2.5337 -2.5305 -2.2744 -2.2741 -2.2101 -2.2099 -2.1779 -2.1769 -2.1745 -2.1733 -2.0501 -2.0490 -2.0278 -2.0270 -1.9875 -1.9872 -1.9186 -1.9184 5.2246 5.2258 5.2799 5.2802 5.4769 5.4805 5.6402 5.6528 5.8227 5.8307 5.9402 5.9553 6.0070 6.0212 6.1468 6.1529 6.2200 6.2515 6.2799 6.3059 6.3167 6.3450 6.4239 6.4338 6.6815 6.6899 6.7546 6.7634 6.9876 7.0146 7.0645 7.0739 7.2129 7.2165 7.2484 7.2575 7.6126 7.6236 7.7322 7.7505 7.7789 7.7899 7.8303 7.8469 8.0576 8.0809 8.0871 8.1012 8.1791 8.1903 8.2621 8.2900 8.3292 8.3770 8.4314 8.4554 8.6422 8.6846 8.8581 8.8961 8.9569 8.9745 9.0492 9.0819 9.1935 9.2327 9.2918 9.3186 9.3592 9.3783 9.5141 9.5190 9.9608 9.9704 10.0277 10.0462 10.1271 10.1449 10.1784 10.2077 10.2777 10.3017 10.3385 10.3588 11.5039 11.5062 11.5422 11.5465 11.6498 11.6505 11.7199 11.7211 12.1555 12.1624 12.2209 12.2298 12.4140 12.4253 12.4768 12.4839 12.6995 12.7031 12.8309 12.8469 13.0454 13.0613 13.0706 13.0761 13.1428 13.1475 13.2331 13.2356 13.2646 13.2883 13.3179 13.3309 13.4389 13.4702 13.4824 13.4953 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8588 0.8369 0.2667 0.2102 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.5285 ev ! total energy = -1190.39901697 Ry Harris-Foulkes estimate = -1190.39901697 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -397.51734974 Ry hartree contribution = 268.92579017 Ry xc contribution = -218.37837495 Ry ewald contribution = -843.42797481 Ry smearing contrib. (-TS) = -0.00110764 Ry convergence has been achieved in 13 iterations Writing output data file TixNbSe2x3.save init_run : 10.46s CPU 6.83s WALL ( 1 calls) electrons : 380.01s CPU 284.67s WALL ( 1 calls) Called by init_run: wfcinit : 8.87s CPU 5.89s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 304.45s CPU 244.55s WALL ( 14 calls) sum_band : 68.29s CPU 35.57s WALL ( 14 calls) v_of_rho : 0.35s CPU 0.18s WALL ( 14 calls) v_h : 0.03s CPU 0.02s WALL ( 14 calls) v_xc : 0.32s CPU 0.16s WALL ( 14 calls) newd : 6.93s CPU 3.84s WALL ( 14 calls) mix_rho : 0.32s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.22s CPU 0.63s WALL ( 290 calls) cegterg : 290.53s CPU 237.24s WALL ( 140 calls) Called by sum_band: sum_band:bec : 4.50s CPU 2.30s WALL ( 140 calls) addusdens : 2.41s CPU 1.63s WALL ( 14 calls) Called by *egterg: h_psi : 179.65s CPU 126.31s WALL ( 830 calls) s_psi : 13.48s CPU 13.36s WALL ( 830 calls) g_psi : 0.28s CPU 0.32s WALL ( 680 calls) cdiaghg : 58.59s CPU 58.92s WALL ( 810 calls) cegterg:over : 15.57s CPU 15.52s WALL ( 680 calls) cegterg:upda : 13.03s CPU 13.08s WALL ( 680 calls) cegterg:last : 5.36s CPU 5.33s WALL ( 147 calls) cdiaghg:chol : 3.08s CPU 3.12s WALL ( 810 calls) cdiaghg:inve : 2.42s CPU 2.43s WALL ( 810 calls) cdiaghg:para : 5.00s CPU 5.05s WALL ( 1620 calls) Called by h_psi: h_psi:vloc : 150.64s CPU 97.91s WALL ( 830 calls) h_psi:vnl : 27.84s CPU 27.52s WALL ( 830 calls) add_vuspsi : 12.82s CPU 12.94s WALL ( 830 calls) General routines calbec : 29.83s CPU 22.08s WALL ( 970 calls) fft : 1.15s CPU 0.59s WALL ( 268 calls) fftw : 185.53s CPU 114.47s WALL ( 372408 calls) Parallel routines fft_scatter : 96.80s CPU 67.20s WALL ( 372676 calls) PWSCF : 6m42.56s CPU 5m27.88s WALL This run was terminated on: 17:18:49 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=