Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:56:34 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 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 10184 1635 234 Max 79 24 7 10199 1672 249 Sum 5647 1663 463 733749 118901 17185 bravais-lattice index = 14 lattice parameter (alat) = 11.2647 a.u. unit-cell volume = 2646.2877 (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)= 11.264657 celldm(2)= 1.000000 celldm(3)= 2.137729 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 2.137729 ) 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 0.467786 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Ta 13.00 180.94790 Ta( 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 ) ( 1.0688643 ) 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 ) ( 1.0688643 ) 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 ) ( 1.0688643 ) 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 ) ( 1.0688643 ) 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 ) ( 1.0688643 ) 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 ) ( 1.0688643 ) 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 0.1559287), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1559287), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1559287), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1559287), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1559287), 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: 733749 G-vectors FFT dimensions: ( 96, 96, 200) Smooth grid: 118901 G-vectors FFT dimensions: ( 50, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 446, 212) NL pseudopotentials 1.50 Mb ( 223, 440) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 10188) G-vector shells 0.04 Mb ( 4997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 446, 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 175.99232, renormalised to 176.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 11.1 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 total cpu time spent up to now is 23.5 secs total energy = -1384.45014860 Ry Harris-Foulkes estimate = -1385.84551681 Ry estimated scf accuracy < 1.76912775 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.2 total cpu time spent up to now is 44.9 secs total energy = -1383.88270572 Ry Harris-Foulkes estimate = -1390.69036568 Ry estimated scf accuracy < 29.44878560 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 6.0 total cpu time spent up to now is 69.2 secs total energy = -1385.50593817 Ry Harris-Foulkes estimate = -1385.90142154 Ry estimated scf accuracy < 1.77781270 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.1 total cpu time spent up to now is 81.8 secs total energy = -1385.66072244 Ry Harris-Foulkes estimate = -1385.67441383 Ry estimated scf accuracy < 0.04188893 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 6.0 total cpu time spent up to now is 105.8 secs total energy = -1385.67340122 Ry Harris-Foulkes estimate = -1385.69493556 Ry estimated scf accuracy < 0.10127590 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 4.7 total cpu time spent up to now is 123.1 secs total energy = -1385.68097450 Ry Harris-Foulkes estimate = -1385.68745134 Ry estimated scf accuracy < 0.02207437 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 4.4 total cpu time spent up to now is 137.0 secs total energy = -1385.68324991 Ry Harris-Foulkes estimate = -1385.68563800 Ry estimated scf accuracy < 0.01265214 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-06, avg # of iterations = 3.3 total cpu time spent up to now is 149.4 secs total energy = -1385.68458228 Ry Harris-Foulkes estimate = -1385.68484237 Ry estimated scf accuracy < 0.00191818 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 5.3 total cpu time spent up to now is 163.3 secs total energy = -1385.68475945 Ry Harris-Foulkes estimate = -1385.68476289 Ry estimated scf accuracy < 0.00002070 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 5.3 total cpu time spent up to now is 182.8 secs total energy = -1385.68477438 Ry Harris-Foulkes estimate = -1385.68477714 Ry estimated scf accuracy < 0.00000796 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 2.3 total cpu time spent up to now is 195.7 secs total energy = -1385.68477526 Ry Harris-Foulkes estimate = -1385.68477544 Ry estimated scf accuracy < 0.00000084 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 209.7 secs total energy = -1385.68477536 Ry Harris-Foulkes estimate = -1385.68477544 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.3 total cpu time spent up to now is 222.6 secs total energy = -1385.68477538 Ry Harris-Foulkes estimate = -1385.68477539 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-12, avg # of iterations = 4.0 total cpu time spent up to now is 239.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14909 PWs) bands (ev): -56.4916 -56.4916 -56.4916 -56.4916 -56.4848 -56.4848 -56.4847 -56.4847 -56.4520 -56.4520 -56.4520 -56.4520 -52.5839 -52.5839 -52.5839 -52.5839 -29.4044 -29.4044 -29.4043 -29.4043 -29.3878 -29.3878 -29.3877 -29.3877 -29.3434 -29.3434 -29.3434 -29.3434 -27.0306 -27.0306 -27.0305 -27.0305 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7880 -20.7880 -20.7879 -20.7879 -20.7442 -20.7442 -20.7442 -20.7442 -20.7364 -20.7364 -20.7360 -20.7360 -20.7213 -20.7213 -20.7208 -20.7208 -20.6941 -20.6941 -20.6939 -20.6939 -20.5690 -20.5690 -20.5689 -20.5689 -3.5689 -3.5689 -3.1514 -3.1514 -2.5889 -2.5889 -1.9526 -1.9526 -1.6565 -1.6565 -1.6235 -1.6235 -1.5286 -1.5286 -1.5016 -1.5016 -1.4508 -1.4508 -1.4311 -1.4311 -1.4132 -1.4132 -1.4007 -1.4007 4.3969 4.3969 5.5732 5.5732 5.8581 5.8581 5.9201 5.9201 5.9208 5.9208 5.9782 5.9782 6.0265 6.0265 6.0740 6.0740 6.2306 6.2306 6.3915 6.3915 6.4849 6.4849 6.5426 6.5426 6.5885 6.5885 6.6384 6.6384 6.9695 6.9695 7.0987 7.0987 7.2047 7.2047 7.2996 7.2996 7.3683 7.3683 7.4399 7.4399 7.5740 7.5740 8.0844 8.0844 8.2443 8.2443 8.2568 8.2568 8.2758 8.2758 8.5645 8.5645 8.6200 8.6200 9.1628 9.1628 9.1662 9.1662 9.1764 9.1764 9.1783 9.1783 9.6075 9.6075 9.8743 9.8743 9.8905 9.8905 10.1899 10.1899 10.4709 10.4709 10.4736 10.4736 11.3043 11.3043 11.4073 11.4073 11.4637 11.4637 11.5432 11.5432 12.1131 12.1131 12.1400 12.1400 12.1989 12.1989 12.2408 12.2408 12.2683 12.2683 12.2961 12.2961 12.2970 12.2970 12.4464 12.4464 13.1006 13.1006 13.2880 13.2880 13.2992 13.2992 13.4894 13.4894 13.4975 13.4975 13.5076 13.5076 13.5827 13.5827 14.1781 14.1781 14.2016 14.2016 14.2944 14.2944 14.3899 14.3899 14.4566 14.4566 14.5138 14.5138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1559 ( 14903 PWs) bands (ev): -56.4916 -56.4916 -56.4916 -56.4916 -56.4847 -56.4847 -56.4847 -56.4847 -56.4520 -56.4520 -56.4520 -56.4520 -52.5839 -52.5839 -52.5839 -52.5839 -29.4044 -29.4044 -29.4043 -29.4043 -29.3878 -29.3878 -29.3878 -29.3877 -29.3434 -29.3434 -29.3434 -29.3434 -27.0306 -27.0306 -27.0305 -27.0305 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7880 -20.7880 -20.7880 -20.7880 -20.7442 -20.7442 -20.7442 -20.7442 -20.7364 -20.7362 -20.7361 -20.7359 -20.7213 -20.7211 -20.7210 -20.7207 -20.6940 -20.6940 -20.6939 -20.6939 -20.5690 -20.5690 -20.5690 -20.5690 -3.4977 -3.4977 -3.3077 -3.3077 -2.3811 -2.3811 -2.0819 -2.0819 -1.6680 -1.6547 -1.6260 -1.6035 -1.5369 -1.5272 -1.5040 -1.4730 -1.4687 -1.4656 -1.4481 -1.4286 -1.4152 -1.4021 -1.3996 -1.3907 4.6605 4.6616 5.3223 5.3316 5.6836 5.7144 5.8045 5.8879 5.9133 5.9234 5.9498 5.9776 5.9987 6.0206 6.0297 6.0415 6.0499 6.1937 6.2150 6.2826 6.5495 6.5773 6.5906 6.6348 6.6614 6.6697 6.6839 6.7570 6.8288 6.9622 7.0172 7.1430 7.1442 7.2505 7.3782 7.4428 7.4695 7.4975 7.6566 7.6975 7.8979 7.9433 7.9834 8.0558 8.0983 8.1032 8.2016 8.2041 8.2211 8.2811 8.5839 8.6397 8.7381 8.8026 9.0716 9.1244 9.1505 9.1586 9.1679 9.1912 9.1969 9.2197 9.4590 9.4620 9.6536 9.7362 9.7983 9.8390 9.9274 10.0169 10.0969 10.1462 11.2281 11.2305 11.2480 11.2911 11.3584 11.3956 11.4788 11.5464 11.6712 11.6945 11.7787 11.7802 11.8160 11.9357 12.1161 12.1275 12.2089 12.2260 12.2675 12.3057 12.3102 12.3966 12.6882 12.6888 12.7632 12.8057 12.8083 12.9353 12.9860 12.9933 13.3428 13.4225 13.4649 13.4732 13.4745 13.4823 13.5364 13.5467 13.5821 13.5958 14.1652 14.1894 14.1962 14.1993 14.2456 14.2851 14.3187 14.3199 14.3593 14.3974 14.5997 14.6276 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 0.9994 0.1949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14891 PWs) bands (ev): -56.4909 -56.4909 -56.4909 -56.4909 -56.4853 -56.4853 -56.4853 -56.4853 -56.4522 -56.4522 -56.4522 -56.4522 -52.5839 -52.5839 -52.5839 -52.5839 -29.4019 -29.4019 -29.4016 -29.4016 -29.3869 -29.3868 -29.3864 -29.3864 -29.3473 -29.3473 -29.3472 -29.3472 -27.0306 -27.0306 -27.0306 -27.0305 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7920 -20.7920 -20.7832 -20.7832 -20.7706 -20.7706 -20.7608 -20.7608 -20.7158 -20.7158 -20.7147 -20.7146 -20.7063 -20.7062 -20.7058 -20.7057 -20.6879 -20.6879 -20.6875 -20.6875 -20.5911 -20.5911 -20.5900 -20.5900 -3.3990 -3.3990 -2.9957 -2.9957 -2.4929 -2.4926 -1.8979 -1.8977 -1.8048 -1.8043 -1.7187 -1.7182 -1.6521 -1.6511 -1.6042 -1.6021 -1.5639 -1.5632 -1.5098 -1.5083 -1.4461 -1.4445 -1.4363 -1.4359 4.6142 4.6157 5.3117 5.3300 5.5486 5.5641 5.5988 5.6132 5.8723 5.8738 5.9467 5.9574 6.0959 6.1057 6.1306 6.1410 6.1993 6.2108 6.2416 6.2589 6.6193 6.6200 6.9073 6.9084 7.0005 7.0038 7.0934 7.1050 7.2769 7.2867 7.3433 7.3875 7.4746 7.4948 7.5324 7.5336 7.6022 7.6080 7.6297 7.6560 7.7700 7.7929 7.9762 8.0599 8.1675 8.1927 8.2693 8.3419 8.4289 8.4429 8.4688 8.5305 8.5815 8.6001 8.7163 8.7758 8.9324 8.9595 9.1693 9.2179 9.2520 9.2906 9.3245 9.3894 9.4989 9.5094 9.5477 9.5843 9.7255 9.7320 10.2635 10.2837 10.5366 10.5715 11.0680 11.0732 11.1468 11.1570 11.2433 11.2442 11.3502 11.3577 11.5890 11.5971 11.8949 11.9262 11.9758 12.0107 12.0246 12.0329 12.2717 12.2718 12.4098 12.4098 12.4650 12.4669 12.8532 12.8655 12.9806 13.0351 13.1894 13.2305 13.2549 13.3010 13.7263 13.7413 13.8120 13.8287 13.9662 13.9722 14.0516 14.0557 14.0915 14.0926 14.1073 14.1124 14.2362 14.2568 14.3478 14.3897 14.5826 14.5861 14.6094 14.6705 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 0.8296 0.3273 0.0125 0.0010 0.0004 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 k = 0.0000 0.2309 0.1559 ( 14875 PWs) bands (ev): -56.4909 -56.4909 -56.4909 -56.4909 -56.4853 -56.4853 -56.4852 -56.4852 -56.4522 -56.4522 -56.4522 -56.4522 -52.5839 -52.5839 -52.5839 -52.5839 -29.4019 -29.4019 -29.4016 -29.4016 -29.3869 -29.3868 -29.3864 -29.3864 -29.3473 -29.3473 -29.3472 -29.3472 -27.0306 -27.0306 -27.0306 -27.0306 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7920 -20.7920 -20.7832 -20.7832 -20.7706 -20.7706 -20.7608 -20.7608 -20.7158 -20.7157 -20.7148 -20.7147 -20.7062 -20.7062 -20.7059 -20.7058 -20.6879 -20.6879 -20.6875 -20.6875 -20.5911 -20.5911 -20.5900 -20.5900 -3.3309 -3.3308 -3.1483 -3.1483 -2.2949 -2.2947 -2.0167 -2.0164 -1.7987 -1.7965 -1.7173 -1.7118 -1.6852 -1.6831 -1.6106 -1.6039 -1.5329 -1.5289 -1.4823 -1.4805 -1.4745 -1.4697 -1.4452 -1.4424 4.8555 4.8577 5.3127 5.3494 5.4523 5.5181 5.5692 5.5938 5.6831 5.6918 5.8310 5.8474 5.9845 5.9911 6.0898 6.1075 6.1190 6.1418 6.2030 6.2102 6.7026 6.7167 6.8501 6.8524 7.0308 7.0366 7.1574 7.1847 7.3324 7.3716 7.4289 7.4872 7.5498 7.5838 7.6244 7.6322 7.6978 7.7285 7.7346 7.7817 7.8720 7.9547 8.0152 8.0388 8.0546 8.0975 8.2225 8.2779 8.2930 8.3279 8.5556 8.5853 8.6041 8.6430 8.8299 8.8405 8.9633 8.9784 9.0453 9.1009 9.2210 9.2671 9.3012 9.3470 9.4176 9.4492 9.5605 9.5972 9.6139 9.6416 9.8574 9.8849 10.9432 10.9897 11.0279 11.0722 11.1517 11.1729 11.2604 11.3072 11.4007 11.4291 11.4470 11.6264 11.7354 11.7644 11.8640 11.9166 12.1249 12.1693 12.2010 12.2431 12.5162 12.5546 12.6184 12.6824 12.8073 12.8494 12.8904 12.9163 13.0129 13.0556 13.1965 13.2768 13.8275 13.8636 13.9120 13.9291 13.9569 13.9707 14.0265 14.0416 14.0631 14.0659 14.1077 14.1399 14.3090 14.3335 14.4390 14.4769 14.5069 14.5426 14.5807 14.6226 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 0.9792 0.4961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14850 PWs) bands (ev): -56.4894 -56.4894 -56.4894 -56.4894 -56.4865 -56.4865 -56.4865 -56.4865 -56.4524 -56.4524 -56.4524 -56.4524 -52.5839 -52.5839 -52.5839 -52.5839 -29.3969 -29.3969 -29.3960 -29.3960 -29.3854 -29.3854 -29.3842 -29.3841 -29.3546 -29.3546 -29.3543 -29.3543 -27.0306 -27.0306 -27.0306 -27.0306 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7981 -20.7980 -20.7922 -20.7922 -20.7554 -20.7553 -20.7509 -20.7508 -20.7224 -20.7224 -20.7203 -20.7202 -20.6830 -20.6830 -20.6757 -20.6757 -20.6696 -20.6696 -20.6678 -20.6677 -20.6388 -20.6388 -20.6330 -20.6330 -2.9358 -2.9357 -2.5811 -2.5810 -2.3413 -2.3404 -2.1994 -2.1982 -2.0590 -2.0584 -1.8635 -1.8633 -1.8085 -1.8084 -1.7509 -1.7508 -1.7396 -1.7393 -1.5869 -1.5842 -1.5668 -1.5636 -1.5011 -1.5009 4.9808 4.9867 5.0861 5.0862 5.1976 5.2093 5.6703 5.6880 5.9446 5.9590 6.0884 6.0889 6.3517 6.3592 6.4323 6.4431 6.4449 6.4482 6.5244 6.5331 6.8572 6.8692 6.9019 6.9259 6.9407 6.9756 7.0850 7.1097 7.1613 7.1735 7.2442 7.2741 7.2935 7.3197 7.6200 7.6418 7.9787 8.0270 8.0691 8.0801 8.1013 8.1020 8.1391 8.1438 8.2270 8.2296 8.3010 8.3148 8.5056 8.5196 8.5663 8.6101 8.6738 8.6848 8.8050 8.8054 8.8354 8.8575 8.9346 8.9392 9.1028 9.1378 9.2609 9.2918 9.3238 9.3520 9.5455 9.5538 9.7825 9.7964 10.0361 10.0804 10.5036 10.5666 10.6495 10.6658 10.7690 10.8128 10.8388 10.8465 10.9711 10.9937 11.0661 11.0742 11.7135 11.7430 11.7837 11.8032 11.9452 11.9552 12.1609 12.1669 12.4164 12.4246 12.5556 12.5613 12.6856 12.7026 12.9977 13.0303 13.2079 13.2157 13.5983 13.6056 13.7259 13.7664 13.7936 13.8244 13.8409 13.8447 13.9906 13.9975 14.2123 14.2367 14.2951 14.2994 14.3145 14.3515 14.4243 14.4246 14.4743 14.4784 14.5215 14.5314 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 0.9998 0.1076 0.0545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1559 ( 14845 PWs) bands (ev): -56.4894 -56.4894 -56.4894 -56.4894 -56.4865 -56.4865 -56.4865 -56.4865 -56.4524 -56.4524 -56.4524 -56.4524 -52.5839 -52.5839 -52.5839 -52.5839 -29.3969 -29.3969 -29.3960 -29.3960 -29.3854 -29.3854 -29.3842 -29.3841 -29.3546 -29.3546 -29.3543 -29.3543 -27.0306 -27.0306 -27.0306 -27.0306 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7981 -20.7980 -20.7922 -20.7922 -20.7554 -20.7553 -20.7508 -20.7508 -20.7224 -20.7224 -20.7203 -20.7203 -20.6830 -20.6829 -20.6757 -20.6757 -20.6696 -20.6696 -20.6678 -20.6678 -20.6388 -20.6388 -20.6330 -20.6330 -2.8781 -2.8779 -2.7203 -2.7201 -2.2811 -2.2783 -2.1611 -2.1548 -2.0510 -2.0472 -1.8486 -1.8473 -1.8021 -1.8018 -1.7601 -1.7582 -1.7426 -1.7399 -1.6200 -1.6191 -1.5586 -1.5581 -1.5185 -1.5183 5.0086 5.0136 5.0601 5.0660 5.3924 5.3980 5.7436 5.7639 5.9118 5.9209 6.0655 6.0758 6.1145 6.1394 6.1906 6.2003 6.3286 6.3409 6.4294 6.4369 6.7933 6.7951 6.8794 6.8812 7.0742 7.0992 7.1234 7.1427 7.2069 7.2286 7.3457 7.3567 7.6945 7.7216 7.8405 7.8517 7.9484 7.9726 8.0588 8.0848 8.0897 8.1065 8.1516 8.1725 8.2055 8.2095 8.2749 8.2778 8.4386 8.4886 8.5733 8.5988 8.6390 8.6625 8.6966 8.7662 8.7853 8.8105 8.9096 8.9335 9.1084 9.1732 9.2834 9.3915 9.4125 9.4258 9.4649 9.5260 9.6980 9.7124 9.8056 9.8543 10.5468 10.6151 10.6513 10.6710 10.7300 10.7718 10.7923 10.8495 10.9647 10.9901 11.1164 11.1778 11.7711 11.7745 11.7855 11.8104 11.9941 12.0080 12.0830 12.0995 12.5080 12.5222 12.5745 12.6046 12.7284 12.7593 12.9094 12.9268 13.2927 13.3053 13.4720 13.5186 13.6248 13.6552 13.7478 13.8226 13.8903 13.9774 13.9892 14.0669 14.0895 14.1446 14.2809 14.2900 14.3180 14.3907 14.4074 14.4487 14.5132 14.5212 14.5610 14.5951 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 0.9996 0.0033 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14859 PWs) bands (ev): -56.4898 -56.4898 -56.4898 -56.4898 -56.4862 -56.4862 -56.4862 -56.4862 -56.4524 -56.4524 -56.4524 -56.4524 -52.5839 -52.5839 -52.5839 -52.5839 -29.3974 -29.3973 -29.3972 -29.3972 -29.3858 -29.3856 -29.3856 -29.3854 -29.3528 -29.3528 -29.3528 -29.3528 -27.0306 -27.0306 -27.0306 -27.0306 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7828 -20.7827 -20.7814 -20.7814 -20.7726 -20.7724 -20.7712 -20.7710 -20.7192 -20.7191 -20.7186 -20.7185 -20.6858 -20.6855 -20.6841 -20.6838 -20.6735 -20.6734 -20.6723 -20.6723 -20.6230 -20.6230 -20.6229 -20.6229 -3.0825 -3.0824 -2.7112 -2.7111 -2.3192 -2.3184 -1.9864 -1.9851 -1.9799 -1.9791 -1.8247 -1.8221 -1.8135 -1.8087 -1.7903 -1.7879 -1.6873 -1.6814 -1.6798 -1.6741 -1.5007 -1.4990 -1.4971 -1.4951 4.9977 5.0026 5.3212 5.3469 5.4618 5.4731 5.4918 5.4933 5.5327 5.5539 6.0413 6.0755 6.1553 6.1887 6.3365 6.3373 6.4781 6.5082 6.5106 6.5485 6.6527 6.6538 6.6820 6.6838 7.0320 7.0450 7.1386 7.1507 7.2060 7.2063 7.3743 7.3752 7.5550 7.5610 7.7413 7.7554 7.8224 7.8315 7.9963 8.0636 8.0913 8.1422 8.1630 8.2050 8.2154 8.2384 8.3312 8.4019 8.4689 8.4989 8.5229 8.5517 8.6462 8.7548 8.7562 8.8091 8.8353 8.8610 9.0612 9.1093 9.1097 9.1268 9.2476 9.2680 9.3422 9.3594 9.3740 9.4768 9.6558 9.6933 9.9957 10.0438 10.4887 10.5490 10.7711 10.7804 10.8210 10.8471 10.9704 10.9771 11.0456 11.0584 11.1176 11.1219 11.7852 11.7971 11.8549 11.8743 11.8765 11.8769 12.2028 12.2035 12.4271 12.4326 12.5964 12.6093 12.6581 12.6676 13.0328 13.0971 13.2492 13.3096 13.3257 13.4584 13.6170 13.6390 13.8831 13.9144 13.9315 13.9476 14.0502 14.0617 14.1557 14.1891 14.3781 14.3894 14.4159 14.4338 14.4885 14.4985 14.5309 14.6211 14.6382 14.6952 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 0.9892 0.9566 0.9495 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1559 ( 14842 PWs) bands (ev): -56.4898 -56.4898 -56.4898 -56.4898 -56.4862 -56.4862 -56.4862 -56.4862 -56.4524 -56.4524 -56.4524 -56.4524 -52.5839 -52.5839 -52.5839 -52.5839 -29.3973 -29.3973 -29.3973 -29.3972 -29.3857 -29.3857 -29.3855 -29.3855 -29.3528 -29.3528 -29.3528 -29.3528 -27.0306 -27.0306 -27.0306 -27.0306 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7828 -20.7827 -20.7814 -20.7814 -20.7726 -20.7725 -20.7711 -20.7711 -20.7190 -20.7189 -20.7187 -20.7186 -20.6857 -20.6856 -20.6840 -20.6838 -20.6735 -20.6734 -20.6723 -20.6723 -20.6230 -20.6230 -20.6229 -20.6229 -3.0208 -3.0208 -2.8548 -2.8547 -2.1430 -2.1410 -1.9724 -1.9690 -1.9582 -1.9532 -1.9012 -1.8941 -1.8772 -1.8730 -1.8609 -1.8575 -1.6235 -1.6228 -1.6021 -1.6019 -1.5376 -1.5371 -1.5233 -1.5228 5.1809 5.1880 5.3411 5.3630 5.4731 5.4827 5.5019 5.5258 5.5541 5.5697 5.8284 5.8361 6.0875 6.1093 6.1504 6.1842 6.2905 6.2967 6.3990 6.4143 6.7509 6.7615 6.7835 6.7930 7.0442 7.0574 7.1933 7.1979 7.3057 7.3118 7.4158 7.4267 7.7826 7.8142 7.8673 7.9033 7.9414 7.9660 7.9956 8.0223 8.0671 8.0848 8.1253 8.1723 8.2223 8.2552 8.3132 8.3550 8.3925 8.4370 8.4553 8.4766 8.6235 8.6315 8.8350 8.8847 8.9346 9.0246 9.0949 9.1100 9.1598 9.1910 9.2254 9.2430 9.2827 9.2959 9.3625 9.4413 9.5554 9.5714 9.6530 9.7244 10.6449 10.6907 10.7265 10.7619 10.8341 10.8777 10.9065 10.9749 11.0017 11.0867 11.1530 11.2213 11.7833 11.7984 11.8112 11.8293 11.9832 12.0014 12.0995 12.1219 12.4842 12.5025 12.6101 12.6220 12.7375 12.7664 12.9799 13.0004 13.2070 13.2201 13.2643 13.2989 13.7052 13.7184 13.9157 13.9561 14.0049 14.0529 14.0992 14.1404 14.1849 14.2160 14.2789 14.2967 14.3249 14.3640 14.4756 14.5211 14.5513 14.5955 14.6295 14.6743 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 0.9996 0.9983 0.0073 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14832 PWs) bands (ev): -56.4885 -56.4885 -56.4885 -56.4885 -56.4873 -56.4873 -56.4873 -56.4873 -56.4525 -56.4525 -56.4525 -56.4525 -52.5839 -52.5839 -52.5839 -52.5839 -29.3929 -29.3928 -29.3927 -29.3927 -29.3864 -29.3863 -29.3862 -29.3861 -29.3567 -29.3567 -29.3567 -29.3567 -27.0306 -27.0306 -27.0306 -27.0306 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7824 -20.7823 -20.7821 -20.7821 -20.7520 -20.7517 -20.7516 -20.7512 -20.7397 -20.7397 -20.7395 -20.7394 -20.6729 -20.6727 -20.6718 -20.6716 -20.6589 -20.6589 -20.6586 -20.6585 -20.6498 -20.6497 -20.6488 -20.6487 -2.5692 -2.5676 -2.5261 -2.5241 -2.2621 -2.2602 -2.2382 -2.2367 -2.0947 -2.0944 -1.9938 -1.9926 -1.9687 -1.9676 -1.8943 -1.8942 -1.7322 -1.7315 -1.6522 -1.6486 -1.6254 -1.6218 -1.5314 -1.5310 5.2520 5.2521 5.2914 5.2917 5.4576 5.4609 5.6464 5.6504 5.9984 6.0095 6.1917 6.2210 6.2224 6.2229 6.2791 6.2869 6.3729 6.3885 6.5085 6.5153 6.6910 6.6963 6.7152 6.7315 6.8213 6.8417 6.8854 6.9003 7.0560 7.0791 7.1331 7.1385 7.4649 7.5113 7.5276 7.5471 8.0215 8.0375 8.0958 8.1105 8.1744 8.2141 8.2595 8.2669 8.3540 8.3629 8.3642 8.3740 8.4716 8.4731 8.5438 8.5692 8.7282 8.7383 8.7453 8.7714 9.0308 9.0476 9.2005 9.2625 9.2750 9.3019 9.3710 9.4365 9.5891 9.6051 9.7131 9.8347 9.8555 9.9023 10.0268 10.0356 10.3894 10.4054 10.4160 10.4647 10.5369 10.5532 10.6821 10.6946 10.7471 10.7783 10.8326 10.8455 11.6616 11.6671 11.7643 11.7670 11.9118 11.9150 12.0710 12.0740 12.3985 12.4036 12.4315 12.4329 12.8970 12.9204 13.0128 13.0168 13.1733 13.2130 13.4258 13.4667 13.7431 13.7680 13.8581 13.8741 13.8850 13.9018 13.9548 14.0213 14.1563 14.1686 14.2235 14.2384 14.2526 14.3425 14.3620 14.3951 14.4882 14.5003 14.5365 14.5898 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 1.0000 1.0000 0.5841 0.5261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1559 ( 14856 PWs) bands (ev): -56.4885 -56.4885 -56.4885 -56.4885 -56.4873 -56.4873 -56.4873 -56.4873 -56.4525 -56.4525 -56.4525 -56.4525 -52.5839 -52.5839 -52.5839 -52.5839 -29.3928 -29.3928 -29.3928 -29.3927 -29.3863 -29.3863 -29.3862 -29.3862 -29.3567 -29.3567 -29.3567 -29.3567 -27.0306 -27.0306 -27.0306 -27.0306 -26.2509 -26.2509 -26.2509 -26.2509 -26.1268 -26.1268 -26.1268 -26.1268 -20.7823 -20.7823 -20.7822 -20.7821 -20.7519 -20.7517 -20.7516 -20.7514 -20.7397 -20.7396 -20.7395 -20.7395 -20.6729 -20.6727 -20.6717 -20.6716 -20.6589 -20.6589 -20.6586 -20.6585 -20.6498 -20.6497 -20.6488 -20.6488 -2.5269 -2.5192 -2.4953 -2.4839 -2.3682 -2.3554 -2.3534 -2.3443 -2.0421 -2.0419 -1.9627 -1.9625 -1.8702 -1.8691 -1.8590 -1.8583 -1.7088 -1.7067 -1.6969 -1.6947 -1.6542 -1.6536 -1.5674 -1.5672 5.2763 5.2766 5.2950 5.2958 5.5938 5.6032 5.7422 5.7577 5.9530 5.9563 6.0696 6.0800 6.1499 6.1540 6.2782 6.3039 6.3316 6.3457 6.3611 6.3827 6.4710 6.4808 6.5289 6.5430 6.9119 6.9163 6.9913 7.0071 7.2604 7.2736 7.3367 7.3466 7.4991 7.5064 7.5377 7.5428 7.9874 8.0040 8.1106 8.1341 8.1484 8.1637 8.2229 8.2342 8.4185 8.4326 8.4530 8.4563 8.5402 8.5477 8.6274 8.6579 8.6848 8.7353 8.7892 8.8333 9.0018 9.0437 9.1862 9.2230 9.2687 9.2922 9.3773 9.4407 9.5422 9.5880 9.6427 9.6754 9.7235 9.7642 9.8936 9.9055 10.3475 10.3792 10.4330 10.4660 10.5622 10.5941 10.6334 10.7036 10.7635 10.7997 10.8854 10.9172 11.7392 11.7437 11.8004 11.8090 11.9054 11.9088 11.9862 11.9901 12.4200 12.4227 12.4607 12.4797 12.9082 12.9255 12.9688 12.9866 13.1972 13.2371 13.3531 13.3945 13.7565 13.8151 13.8696 13.9163 13.9534 13.9809 14.0264 14.0696 14.0774 14.1163 14.1409 14.1757 14.2474 14.2962 14.3264 14.3524 14.4029 14.4910 14.5137 14.5311 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 0.9998 0.9996 0.6918 0.6369 0.0059 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9164 ev ! total energy = -1385.68477539 Ry Harris-Foulkes estimate = -1385.68477539 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -434.42472983 Ry hartree contribution = 287.60169435 Ry xc contribution = -363.99571845 Ry ewald contribution = -874.86534904 Ry smearing contrib. (-TS) = -0.00067240 Ry convergence has been achieved in 14 iterations Writing output data file Ta3VSe6.save init_run : 10.69s CPU 6.87s WALL ( 1 calls) electrons : 311.52s CPU 229.72s WALL ( 1 calls) Called by init_run: wfcinit : 7.51s CPU 4.65s WALL ( 1 calls) potinit : 0.37s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 237.06s CPU 188.27s WALL ( 14 calls) sum_band : 59.22s CPU 32.25s WALL ( 14 calls) v_of_rho : 0.83s CPU 0.45s WALL ( 15 calls) v_h : 0.08s CPU 0.04s WALL ( 15 calls) v_xc : 0.76s CPU 0.41s WALL ( 15 calls) newd : 14.09s CPU 8.59s WALL ( 15 calls) mix_rho : 0.48s CPU 0.27s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.29s WALL ( 290 calls) cegterg : 229.47s CPU 184.19s WALL ( 140 calls) Called by sum_band: sum_band:bec : 5.72s CPU 2.92s WALL ( 140 calls) addusdens : 9.25s CPU 6.21s WALL ( 14 calls) Called by *egterg: h_psi : 141.08s CPU 96.44s WALL ( 719 calls) s_psi : 12.60s CPU 11.12s WALL ( 719 calls) g_psi : 0.14s CPU 0.14s WALL ( 569 calls) cdiaghg : 55.26s CPU 55.37s WALL ( 709 calls) cegterg:over : 9.39s CPU 9.31s WALL ( 569 calls) cegterg:upda : 6.92s CPU 6.84s WALL ( 569 calls) cegterg:last : 2.45s CPU 2.46s WALL ( 140 calls) cdiaghg:chol : 2.88s CPU 3.00s WALL ( 709 calls) cdiaghg:inve : 2.37s CPU 2.33s WALL ( 709 calls) cdiaghg:para : 4.88s CPU 5.04s WALL ( 1418 calls) Called by h_psi: h_psi:vloc : 114.26s CPU 75.42s WALL ( 719 calls) h_psi:vnl : 26.63s CPU 20.80s WALL ( 719 calls) add_vuspsi : 13.24s CPU 10.55s WALL ( 719 calls) General routines calbec : 21.90s CPU 14.60s WALL ( 859 calls) fft : 2.27s CPU 1.25s WALL ( 449 calls) ffts : 0.20s CPU 0.11s WALL ( 116 calls) fftw : 133.65s CPU 83.62s WALL ( 385592 calls) interpolate : 0.68s CPU 0.38s WALL ( 116 calls) Parallel routines fft_scatter : 80.25s CPU 54.48s WALL ( 386157 calls) PWSCF : 5m30.68s CPU 4m 7.43s WALL This run was terminated on: 7: 0:41 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=