Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:26:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 43 12 17971 2903 424 Max 146 44 13 17987 2921 429 Sum 5221 1555 433 647165 104747 15353 bravais-lattice index = 14 lattice parameter (alat) = 10.8451 a.u. unit-cell volume = 2334.4726 (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)= 10.845137 celldm(2)= 1.000000 celldm(3)= 2.113260 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 2.113260 ) 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 0.473203 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 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 S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 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 ) ( 1.0566301 ) 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 ) ( 1.0566301 ) 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 ) ( 1.0566301 ) 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 ) ( 1.0566301 ) 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 ) ( 1.0566301 ) 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 ) ( 1.0566301 ) 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 0.1577342), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1577342), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1577342), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1577342), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1577342), 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: 647165 G-vectors FFT dimensions: ( 90, 90, 192) Smooth grid: 104747 G-vectors FFT dimensions: ( 48, 48, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.38 Mb ( 736, 212) NL pseudopotentials 3.82 Mb ( 368, 680) Each V/rho on FFT grid 0.74 Mb ( 48600) Each G-vector array 0.14 Mb ( 17973) G-vector shells 0.06 Mb ( 7950) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.52 Mb ( 736, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 4.40 Mb ( 680, 2, 212) Arrays for rho mixing 5.93 Mb ( 48600, 8) Initial potential from superposition of free atoms starting charge 175.98984, renormalised to 176.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 13.9 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 2.5 total cpu time spent up to now is 50.5 secs total energy = -1252.06499670 Ry Harris-Foulkes estimate = -1252.44847825 Ry estimated scf accuracy < 0.61558705 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 5.8 total cpu time spent up to now is 81.7 secs total energy = -1251.16671397 Ry Harris-Foulkes estimate = -1252.68446959 Ry estimated scf accuracy < 9.13470107 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 7.8 total cpu time spent up to now is 115.4 secs total energy = -1252.06333145 Ry Harris-Foulkes estimate = -1252.57576843 Ry estimated scf accuracy < 3.77421541 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 5.4 total cpu time spent up to now is 141.5 secs total energy = -1252.23471538 Ry Harris-Foulkes estimate = -1252.32809102 Ry estimated scf accuracy < 0.42090906 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 3.1 total cpu time spent up to now is 159.9 secs total energy = -1252.27133238 Ry Harris-Foulkes estimate = -1252.28252337 Ry estimated scf accuracy < 0.08792188 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 5.5 total cpu time spent up to now is 181.6 secs total energy = -1252.27578817 Ry Harris-Foulkes estimate = -1252.27984909 Ry estimated scf accuracy < 0.01846660 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 9.7 total cpu time spent up to now is 211.7 secs total energy = -1252.27780010 Ry Harris-Foulkes estimate = -1252.27831718 Ry estimated scf accuracy < 0.00275844 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 5.0 total cpu time spent up to now is 232.9 secs total energy = -1252.27804870 Ry Harris-Foulkes estimate = -1252.27806699 Ry estimated scf accuracy < 0.00011570 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 5.4 total cpu time spent up to now is 260.2 secs total energy = -1252.27809787 Ry Harris-Foulkes estimate = -1252.27810809 Ry estimated scf accuracy < 0.00004217 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.4 total cpu time spent up to now is 278.0 secs total energy = -1252.27810152 Ry Harris-Foulkes estimate = -1252.27810196 Ry estimated scf accuracy < 0.00000209 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 4.9 total cpu time spent up to now is 303.5 secs total energy = -1252.27810230 Ry Harris-Foulkes estimate = -1252.27810250 Ry estimated scf accuracy < 0.00000092 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 2.3 total cpu time spent up to now is 321.1 secs total energy = -1252.27810235 Ry Harris-Foulkes estimate = -1252.27810237 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 4.2 total cpu time spent up to now is 344.7 secs total energy = -1252.27810238 Ry Harris-Foulkes estimate = -1252.27810238 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 361.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13041 PWs) bands (ev): -52.4883 -52.4883 -52.4883 -52.4883 -43.3043 -43.3043 -43.3042 -43.3042 -43.2684 -43.2684 -43.2683 -43.2683 -43.2396 -43.2396 -43.2395 -43.2395 -26.9203 -26.9203 -26.9203 -26.9203 -26.1358 -26.1358 -26.1357 -26.1357 -26.0305 -26.0305 -26.0305 -26.0305 -20.9332 -20.9332 -20.9326 -20.9326 -20.8967 -20.8967 -20.8965 -20.8965 -20.7864 -20.7864 -20.7856 -20.7856 -18.9028 -18.9028 -18.9028 -18.9028 -18.8394 -18.8394 -18.8394 -18.8394 -18.8171 -18.8171 -18.8156 -18.8156 -18.7936 -18.7936 -18.7922 -18.7922 -18.7495 -18.7495 -18.7490 -18.7490 -18.5716 -18.5716 -18.5715 -18.5715 -2.9709 -2.9709 -2.4380 -2.4380 -2.0364 -2.0364 -1.2649 -1.2649 -1.0382 -1.0382 -1.0229 -1.0229 -1.0063 -1.0063 -0.9974 -0.9974 -0.9389 -0.9389 -0.9195 -0.9195 -0.9038 -0.9038 -0.8985 -0.8985 4.9137 4.9137 5.9372 5.9372 5.9540 5.9540 6.0206 6.0206 6.0301 6.0301 6.0344 6.0344 6.4201 6.4201 6.4757 6.4757 6.7509 6.7509 6.7938 6.7938 6.8148 6.8148 6.8181 6.8181 6.8542 6.8542 7.0975 7.0975 7.1443 7.1443 7.1800 7.1800 7.5305 7.5305 7.5420 7.5420 7.5633 7.5633 7.6671 7.6671 7.9197 7.9197 8.2910 8.2910 8.3168 8.3168 8.4498 8.4498 8.5959 8.5959 8.6207 8.6207 8.6641 8.6641 9.0513 9.0513 9.0573 9.0573 9.0702 9.0702 9.0798 9.0798 9.5969 9.5969 9.6563 9.6563 9.8507 9.8507 9.9203 9.9203 10.4649 10.4649 10.5793 10.5793 11.5316 11.5316 11.5757 11.5757 11.6346 11.6346 11.6754 11.6754 12.2192 12.2192 12.2560 12.2560 12.2767 12.2767 12.3208 12.3208 12.3837 12.3837 12.3875 12.3875 12.4274 12.4274 12.4701 12.4701 13.3572 13.3572 13.3993 13.3993 13.4087 13.4087 13.6497 13.6497 13.7233 13.7233 13.8784 13.8784 13.8958 13.8958 14.0829 14.0829 14.1215 14.1215 14.1572 14.1572 14.2444 14.2444 14.5326 14.5326 14.5465 14.5465 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 0.0032 0.0032 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1577 ( 13046 PWs) bands (ev): -52.4883 -52.4883 -52.4883 -52.4883 -43.3043 -43.3043 -43.3040 -43.3040 -43.2685 -43.2685 -43.2683 -43.2683 -43.2397 -43.2397 -43.2395 -43.2395 -26.9203 -26.9203 -26.9203 -26.9203 -26.1357 -26.1357 -26.1357 -26.1357 -26.0305 -26.0305 -26.0305 -26.0305 -20.9333 -20.9330 -20.9328 -20.9325 -20.8969 -20.8968 -20.8964 -20.8963 -20.7861 -20.7861 -20.7858 -20.7858 -18.9028 -18.9028 -18.9028 -18.9027 -18.8394 -18.8394 -18.8394 -18.8394 -18.8172 -18.8165 -18.8162 -18.8155 -18.7938 -18.7931 -18.7927 -18.7920 -18.7494 -18.7493 -18.7492 -18.7491 -18.5715 -18.5715 -18.5715 -18.5715 -2.8881 -2.8881 -2.6590 -2.6590 -1.7596 -1.7596 -1.4114 -1.4114 -1.0441 -1.0381 -1.0232 -1.0120 -1.0104 -1.0063 -0.9974 -0.9926 -0.9522 -0.9390 -0.9194 -0.9114 -0.9065 -0.9034 -0.8988 -0.8965 5.1786 5.1789 5.8390 5.8417 5.9081 5.9275 5.9459 5.9641 5.9884 5.9982 6.0309 6.0381 6.1773 6.1832 6.3560 6.3803 6.7140 6.7498 6.7975 6.8254 6.8345 6.8415 6.8686 6.8739 6.8926 6.9110 6.9519 6.9841 6.9898 7.0237 7.2285 7.2637 7.3366 7.3688 7.6665 7.7041 7.8222 7.8359 7.9578 7.9692 8.0794 8.1114 8.2237 8.2380 8.2406 8.2676 8.4866 8.4908 8.5023 8.5060 8.6777 8.6968 8.8275 8.8480 9.0484 9.0486 9.0610 9.0618 9.0762 9.0808 9.0853 9.0881 9.5535 9.5540 9.6314 9.6890 9.7117 9.7725 9.7779 9.8113 9.8432 9.8779 11.2635 11.2637 11.4935 11.5113 11.5390 11.5543 11.6561 11.6939 11.8468 11.8535 11.8706 11.8869 11.9344 12.0205 12.0647 12.1240 12.3243 12.3547 12.3700 12.3802 12.4105 12.4113 12.8188 12.8209 12.8546 12.8554 12.9335 12.9612 13.2041 13.2073 13.4670 13.4853 13.6764 13.6780 13.7093 13.7121 13.8939 13.8965 13.9085 13.9100 14.1709 14.1721 14.1816 14.1836 14.2325 14.2369 14.2369 14.2697 14.3188 14.3213 14.5224 14.5360 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 0.9999 0.9964 0.7797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13083 PWs) bands (ev): -52.4883 -52.4883 -52.4883 -52.4883 -43.3003 -43.3003 -43.2999 -43.2999 -43.2709 -43.2709 -43.2709 -43.2709 -43.2415 -43.2415 -43.2415 -43.2415 -26.9203 -26.9203 -26.9203 -26.9203 -26.1358 -26.1358 -26.1357 -26.1357 -26.0305 -26.0305 -26.0305 -26.0305 -20.9265 -20.9265 -20.9236 -20.9235 -20.8948 -20.8947 -20.8912 -20.8911 -20.7989 -20.7989 -20.7979 -20.7979 -18.9057 -18.9057 -18.8929 -18.8928 -18.8727 -18.8727 -18.8578 -18.8578 -18.7855 -18.7855 -18.7831 -18.7831 -18.7765 -18.7765 -18.7746 -18.7745 -18.7435 -18.7435 -18.7432 -18.7432 -18.6054 -18.6054 -18.6036 -18.6036 -2.7978 -2.7978 -2.2854 -2.2854 -1.9487 -1.9486 -1.2345 -1.2344 -1.1857 -1.1856 -1.1061 -1.1060 -1.0957 -1.0910 -1.0742 -1.0673 -1.0206 -1.0202 -1.0053 -1.0023 -0.9671 -0.9666 -0.9430 -0.9422 5.1055 5.1067 5.7372 5.7499 5.9418 5.9593 6.0377 6.0391 6.0908 6.0955 6.1766 6.1797 6.2004 6.2094 6.2516 6.2617 6.4019 6.4020 6.6684 6.6685 6.9202 6.9215 7.1065 7.1075 7.1556 7.1573 7.2871 7.2905 7.4619 7.4640 7.5584 7.5691 7.7011 7.7022 7.7370 7.7563 7.8520 7.8661 7.8779 7.8795 7.8936 7.9118 8.1759 8.2042 8.3828 8.3922 8.5229 8.5361 8.5448 8.5454 8.5915 8.6169 8.7129 8.7132 8.7786 8.8024 9.0530 9.0587 9.1648 9.1772 9.2041 9.2207 9.2808 9.2966 9.4206 9.4327 9.5038 9.5047 9.5705 9.5733 10.3411 10.3419 10.5352 10.5450 11.2576 11.2611 11.3014 11.3064 11.3770 11.3862 11.4081 11.4189 11.6494 11.6530 12.0230 12.0429 12.1694 12.1852 12.1867 12.1873 12.3945 12.3991 12.5417 12.5490 12.5843 12.5981 13.0826 13.0864 13.2494 13.2622 13.3914 13.4080 13.4926 13.5082 13.8038 13.8139 14.0195 14.0233 14.0676 14.0685 14.0813 14.0851 14.1408 14.1412 14.2081 14.2123 14.2187 14.2215 14.5184 14.5264 14.5595 14.5718 14.6757 14.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9993 0.1118 0.0378 0.0340 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1577 ( 13092 PWs) bands (ev): -52.4883 -52.4883 -52.4883 -52.4883 -43.3002 -43.3002 -43.3001 -43.3001 -43.2709 -43.2709 -43.2709 -43.2709 -43.2415 -43.2415 -43.2415 -43.2415 -26.9203 -26.9203 -26.9203 -26.9203 -26.1357 -26.1357 -26.1357 -26.1357 -26.0305 -26.0305 -26.0305 -26.0305 -20.9265 -20.9265 -20.9236 -20.9235 -20.8948 -20.8947 -20.8911 -20.8911 -20.7988 -20.7988 -20.7980 -20.7980 -18.9057 -18.9057 -18.8929 -18.8928 -18.8727 -18.8727 -18.8578 -18.8578 -18.7854 -18.7851 -18.7836 -18.7833 -18.7763 -18.7763 -18.7747 -18.7747 -18.7435 -18.7435 -18.7433 -18.7432 -18.6053 -18.6053 -18.6036 -18.6036 -2.7194 -2.7194 -2.5017 -2.5017 -1.6846 -1.6845 -1.3660 -1.3658 -1.1773 -1.1766 -1.1314 -1.1309 -1.0938 -1.0897 -1.0640 -1.0611 -1.0241 -1.0110 -0.9837 -0.9796 -0.9789 -0.9751 -0.9516 -0.9508 5.3400 5.3413 5.7449 5.7546 5.9203 5.9374 6.0491 6.0577 6.0662 6.0689 6.1262 6.1287 6.1568 6.1585 6.1921 6.2002 6.2671 6.2765 6.3655 6.3689 6.8877 6.9095 6.9515 6.9733 7.2665 7.2719 7.3575 7.3622 7.5710 7.5840 7.6597 7.6741 7.7815 7.8034 7.8365 7.8390 7.9128 7.9310 7.9645 7.9786 8.1067 8.1287 8.2167 8.2345 8.3059 8.3207 8.3892 8.4009 8.4514 8.4595 8.6172 8.6219 8.6648 8.6714 8.9658 8.9705 9.0668 9.0721 9.0971 9.1112 9.1938 9.2093 9.2596 9.2672 9.4076 9.4218 9.4408 9.4562 9.5990 9.6041 9.8193 9.8275 10.9946 11.0002 11.2243 11.2346 11.2819 11.2953 11.3532 11.3769 11.4367 11.4882 11.5677 11.6209 11.9357 11.9507 12.0459 12.0622 12.3009 12.3208 12.3532 12.3779 12.6524 12.6757 12.7891 12.7980 12.9787 12.9880 13.1024 13.1110 13.2214 13.2260 13.4394 13.4614 13.9287 13.9423 14.0068 14.0219 14.1054 14.1354 14.1445 14.1603 14.1752 14.1806 14.1991 14.2064 14.2969 14.3130 14.4633 14.4646 14.5375 14.5477 14.6431 14.6528 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 0.9991 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13116 PWs) bands (ev): -52.4884 -52.4884 -52.4883 -52.4883 -43.2906 -43.2906 -43.2906 -43.2906 -43.2774 -43.2774 -43.2771 -43.2771 -43.2450 -43.2450 -43.2449 -43.2449 -26.9203 -26.9203 -26.9203 -26.9203 -26.1358 -26.1357 -26.1357 -26.1357 -26.0306 -26.0306 -26.0305 -26.0305 -20.9142 -20.9141 -20.9072 -20.9072 -20.8833 -20.8832 -20.8726 -20.8725 -20.8311 -20.8311 -20.8274 -20.8274 -18.9116 -18.9116 -18.9022 -18.9022 -18.8504 -18.8504 -18.8422 -18.8421 -18.7981 -18.7980 -18.7947 -18.7946 -18.7385 -18.7385 -18.7287 -18.7287 -18.7176 -18.7176 -18.7150 -18.7149 -18.6771 -18.6771 -18.6681 -18.6681 -2.3312 -2.3312 -1.8869 -1.8869 -1.7755 -1.7745 -1.6273 -1.6262 -1.4069 -1.4067 -1.3589 -1.3589 -1.1913 -1.1912 -1.1454 -1.1448 -1.1417 -1.1417 -1.1016 -1.1013 -1.0273 -1.0268 -1.0250 -1.0249 5.4305 5.4373 5.5408 5.5517 5.5735 5.5740 5.8962 5.9029 6.1101 6.1145 6.5310 6.5313 6.5720 6.5735 6.6523 6.6526 6.8549 6.8568 6.9331 6.9385 7.0339 7.0342 7.0817 7.0918 7.1881 7.1937 7.2190 7.2219 7.2978 7.2982 7.4368 7.4381 7.5623 7.5712 7.6804 7.6810 8.0547 8.0592 8.0860 8.0893 8.1099 8.1155 8.1689 8.1702 8.3230 8.3265 8.4023 8.4085 8.5798 8.5801 8.6323 8.6496 8.7989 8.8069 8.8296 8.8355 9.0114 9.0227 9.0385 9.0477 9.1708 9.1757 9.3762 9.3893 9.4085 9.4202 9.5651 9.5709 9.8248 9.8357 10.0827 10.0921 10.5170 10.5315 10.8482 10.8554 10.8855 10.8910 10.9556 10.9575 11.0043 11.0093 11.0616 11.0674 11.9039 11.9179 12.0894 12.0999 12.1538 12.1590 12.3522 12.3561 12.6159 12.6168 12.7801 12.7803 12.8837 12.8899 13.2303 13.2382 13.4924 13.4946 13.8127 13.8145 13.9030 13.9043 14.0641 14.0669 14.0929 14.0970 14.1688 14.1711 14.3822 14.4030 14.4589 14.4702 14.5100 14.5139 14.5666 14.5710 14.5728 14.5735 14.6157 14.6284 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 0.9781 0.9542 0.2833 0.2126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1577 ( 13107 PWs) bands (ev): -52.4883 -52.4883 -52.4883 -52.4883 -43.2906 -43.2906 -43.2906 -43.2906 -43.2772 -43.2772 -43.2772 -43.2772 -43.2449 -43.2449 -43.2449 -43.2449 -26.9203 -26.9203 -26.9203 -26.9203 -26.1357 -26.1357 -26.1357 -26.1357 -26.0306 -26.0305 -26.0305 -26.0305 -20.9141 -20.9141 -20.9073 -20.9072 -20.8832 -20.8832 -20.8726 -20.8726 -20.8311 -20.8311 -20.8274 -20.8274 -18.9116 -18.9116 -18.9022 -18.9022 -18.8504 -18.8504 -18.8422 -18.8422 -18.7980 -18.7979 -18.7948 -18.7947 -18.7385 -18.7385 -18.7288 -18.7288 -18.7176 -18.7176 -18.7150 -18.7149 -18.6771 -18.6771 -18.6681 -18.6681 -2.2674 -2.2672 -2.0888 -2.0886 -1.6635 -1.6619 -1.5522 -1.5480 -1.4631 -1.4602 -1.2641 -1.2639 -1.1958 -1.1928 -1.1864 -1.1805 -1.1598 -1.1565 -1.0792 -1.0778 -1.0723 -1.0714 -1.0386 -1.0386 5.4654 5.4692 5.5083 5.5134 5.7406 5.7424 5.9792 5.9901 6.1770 6.1816 6.2685 6.2831 6.4151 6.4193 6.5173 6.5231 6.7394 6.7421 6.8200 6.8250 6.8854 6.8909 7.0055 7.0081 7.2938 7.3003 7.3741 7.3754 7.4486 7.4539 7.5812 7.5855 7.7859 7.7953 7.8848 7.8910 8.0336 8.0379 8.0785 8.0835 8.1522 8.1556 8.2106 8.2121 8.2944 8.2989 8.3553 8.3589 8.5303 8.5422 8.6381 8.6435 8.6724 8.6792 8.7573 8.7830 8.9434 8.9630 9.0165 9.0338 9.2008 9.2143 9.4004 9.4165 9.5133 9.5270 9.5606 9.5691 9.7849 9.7901 9.8859 9.8954 10.5818 10.6055 10.7646 10.7909 10.8506 10.8736 10.8850 10.9023 11.0649 11.0758 11.1202 11.1438 11.9957 11.9983 12.0595 12.0725 12.2091 12.2182 12.2831 12.2926 12.7353 12.7433 12.8106 12.8195 12.9124 12.9213 13.1004 13.1107 13.5154 13.5328 13.6487 13.6583 13.8784 13.8869 13.9723 13.9954 14.1431 14.1609 14.2058 14.2086 14.3304 14.3436 14.4666 14.4844 14.4943 14.5149 14.5269 14.5557 14.5695 14.5736 14.5993 14.5999 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 0.9975 0.9936 0.0068 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13128 PWs) bands (ev): -52.4884 -52.4884 -52.4883 -52.4883 -43.2934 -43.2934 -43.2933 -43.2933 -43.2752 -43.2752 -43.2751 -43.2751 -43.2444 -43.2444 -43.2443 -43.2443 -26.9203 -26.9203 -26.9203 -26.9203 -26.1358 -26.1357 -26.1357 -26.1357 -26.0305 -26.0305 -26.0305 -26.0305 -20.9113 -20.9112 -20.9105 -20.9104 -20.8865 -20.8863 -20.8861 -20.8858 -20.8208 -20.8208 -20.8202 -20.8202 -18.8898 -18.8894 -18.8894 -18.8891 -18.8737 -18.8734 -18.8734 -18.8730 -18.7924 -18.7924 -18.7908 -18.7908 -18.7422 -18.7418 -18.7412 -18.7408 -18.7236 -18.7234 -18.7234 -18.7232 -18.6528 -18.6528 -18.6527 -18.6527 -2.4780 -2.4779 -2.0106 -2.0106 -1.7920 -1.7916 -1.3718 -1.3702 -1.3677 -1.3651 -1.2208 -1.2136 -1.2134 -1.2046 -1.1909 -1.1843 -1.1758 -1.1681 -1.1561 -1.1560 -1.0005 -0.9995 -0.9945 -0.9943 5.4019 5.4060 5.6348 5.6449 5.8293 5.8331 5.9752 5.9761 6.0347 6.0405 6.2132 6.2248 6.2892 6.2996 6.5958 6.6008 6.6214 6.6298 6.8000 6.8031 6.9800 6.9824 7.0589 7.0695 7.2086 7.2144 7.3119 7.3157 7.3353 7.3355 7.5098 7.5124 7.7777 7.7834 7.8119 7.8139 7.8408 7.8432 8.0803 8.0916 8.2111 8.2277 8.2899 8.3084 8.3941 8.4193 8.4217 8.4595 8.5775 8.5834 8.6462 8.6517 8.8463 8.8701 8.9503 8.9633 8.9645 8.9890 9.0830 9.0856 9.1411 9.1529 9.2173 9.2192 9.3417 9.3429 9.4735 9.5143 9.6447 9.6504 10.0658 10.0698 10.5131 10.5298 10.9279 10.9284 10.9640 10.9742 11.0250 11.0292 11.1013 11.1030 11.1863 11.1876 12.0011 12.0141 12.0898 12.0955 12.0979 12.1010 12.3873 12.3936 12.6275 12.6288 12.7735 12.7758 12.8703 12.8726 13.2552 13.2793 13.5448 13.5582 13.6442 13.6876 13.8211 13.8222 13.9192 13.9286 14.1912 14.1954 14.2320 14.2395 14.2653 14.2727 14.4409 14.4568 14.4844 14.4861 14.5364 14.5593 14.7002 14.7054 14.7369 14.7451 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 0.9999 0.9776 0.9662 0.9600 0.9502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1577 ( 13116 PWs) bands (ev): -52.4883 -52.4883 -52.4883 -52.4883 -43.2933 -43.2933 -43.2932 -43.2932 -43.2752 -43.2752 -43.2751 -43.2751 -43.2444 -43.2444 -43.2443 -43.2443 -26.9203 -26.9203 -26.9203 -26.9203 -26.1357 -26.1357 -26.1357 -26.1357 -26.0305 -26.0305 -26.0305 -26.0305 -20.9112 -20.9109 -20.9108 -20.9104 -20.8866 -20.8863 -20.8861 -20.8858 -20.8206 -20.8206 -20.8204 -20.8204 -18.8898 -18.8896 -18.8892 -18.8891 -18.8738 -18.8737 -18.8731 -18.8730 -18.7921 -18.7919 -18.7913 -18.7911 -18.7420 -18.7416 -18.7414 -18.7411 -18.7236 -18.7235 -18.7233 -18.7233 -18.6528 -18.6528 -18.6527 -18.6527 -2.4089 -2.4088 -2.2160 -2.2159 -1.5549 -1.5541 -1.3564 -1.3538 -1.3451 -1.3419 -1.3011 -1.2926 -1.2815 -1.2775 -1.2660 -1.2629 -1.1081 -1.1076 -1.0823 -1.0817 -1.0323 -1.0320 -1.0162 -1.0160 5.5567 5.5612 5.6691 5.6759 5.9030 5.9054 5.9208 5.9225 5.9908 5.9952 6.2303 6.2329 6.3289 6.3328 6.3673 6.3690 6.4588 6.4617 6.6168 6.6215 6.8626 6.8669 6.9948 7.0002 7.3071 7.3132 7.4107 7.4174 7.5121 7.5131 7.6212 7.6258 7.8790 7.8877 7.9448 7.9525 8.0159 8.0282 8.1174 8.1190 8.1678 8.1766 8.2279 8.2401 8.3681 8.3828 8.4147 8.4281 8.4731 8.4904 8.5413 8.5447 8.8420 8.8523 8.9908 8.9962 9.0860 9.0873 9.1315 9.1499 9.2174 9.2300 9.2862 9.2910 9.3331 9.3359 9.3567 9.3839 9.5600 9.5670 9.7394 9.7470 10.6769 10.6934 10.8451 10.8791 10.9322 10.9548 11.0022 11.0136 11.1385 11.1677 11.2127 11.2342 12.0177 12.0258 12.0633 12.0680 12.1934 12.2037 12.3050 12.3201 12.6907 12.7038 12.8087 12.8122 12.9133 12.9187 13.1465 13.1478 13.5167 13.5264 13.5360 13.5512 13.8515 13.8554 14.0487 14.0556 14.1357 14.1555 14.2155 14.2234 14.3224 14.3412 14.3770 14.4000 14.4656 14.4893 14.5723 14.5926 14.6528 14.6676 14.7054 14.7202 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 0.9967 0.9954 0.0210 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13132 PWs) bands (ev): -52.4884 -52.4884 -52.4883 -52.4883 -43.2860 -43.2860 -43.2859 -43.2859 -43.2805 -43.2805 -43.2805 -43.2805 -43.2465 -43.2465 -43.2465 -43.2465 -26.9203 -26.9203 -26.9203 -26.9203 -26.1357 -26.1357 -26.1357 -26.1357 -26.0306 -26.0306 -26.0306 -26.0306 -20.8989 -20.8989 -20.8979 -20.8979 -20.8762 -20.8761 -20.8751 -20.8750 -20.8442 -20.8442 -20.8441 -20.8441 -18.8891 -18.8891 -18.8882 -18.8882 -18.8454 -18.8452 -18.8438 -18.8437 -18.8259 -18.8259 -18.8254 -18.8253 -18.7187 -18.7184 -18.7179 -18.7176 -18.7034 -18.7034 -18.7030 -18.7030 -18.6920 -18.6918 -18.6917 -18.6915 -1.9825 -1.9810 -1.9081 -1.9058 -1.5884 -1.5854 -1.5700 -1.5696 -1.5425 -1.5422 -1.4483 -1.4470 -1.4273 -1.4266 -1.2620 -1.2619 -1.2394 -1.2393 -1.0994 -1.0983 -1.0582 -1.0570 -1.0253 -1.0252 5.5615 5.5619 5.6455 5.6458 5.7695 5.7708 5.9353 5.9371 6.2508 6.2508 6.5250 6.5314 6.5350 6.5392 6.6492 6.6507 6.7420 6.7528 6.8576 6.8584 6.8818 6.8822 6.9048 6.9068 7.0325 7.0332 7.1686 7.1737 7.3353 7.3364 7.4534 7.4542 7.6412 7.6522 7.7050 7.7093 8.0895 8.0953 8.1564 8.1633 8.2490 8.2524 8.2859 8.2864 8.2998 8.3090 8.3849 8.3853 8.4605 8.4636 8.5193 8.5247 8.7837 8.7864 8.8010 8.8062 9.0842 9.0894 9.2988 9.3120 9.3789 9.3848 9.4171 9.4227 9.6506 9.6591 9.8055 9.8340 9.8519 9.8699 10.0062 10.0146 10.4524 10.4552 10.5351 10.5387 10.7302 10.7324 10.8248 10.8344 10.8393 10.8414 10.8939 10.8964 11.9711 11.9761 11.9948 11.9965 12.1937 12.1977 12.2979 12.2996 12.6118 12.6143 12.6541 12.6568 13.1522 13.1551 13.2057 13.2072 13.4548 13.4691 13.6664 13.6764 13.9804 13.9907 14.0048 14.0050 14.0729 14.1017 14.2256 14.2367 14.2659 14.2697 14.4390 14.4512 14.4785 14.4924 14.5222 14.5306 14.5434 14.5817 14.6367 14.6589 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 0.0206 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1577 ( 13138 PWs) bands (ev): -52.4884 -52.4884 -52.4883 -52.4883 -43.2859 -43.2859 -43.2859 -43.2859 -43.2806 -43.2806 -43.2805 -43.2805 -43.2465 -43.2465 -43.2465 -43.2465 -26.9203 -26.9203 -26.9203 -26.9203 -26.1357 -26.1357 -26.1357 -26.1357 -26.0306 -26.0306 -26.0306 -26.0306 -20.8987 -20.8986 -20.8982 -20.8981 -20.8759 -20.8758 -20.8753 -20.8753 -20.8442 -20.8442 -20.8442 -20.8441 -18.8889 -18.8889 -18.8885 -18.8884 -18.8450 -18.8448 -18.8442 -18.8441 -18.8258 -18.8258 -18.8255 -18.8254 -18.7186 -18.7185 -18.7179 -18.7177 -18.7034 -18.7034 -18.7030 -18.7030 -18.6920 -18.6919 -18.6916 -18.6916 -1.9376 -1.9343 -1.8836 -1.8776 -1.7431 -1.7359 -1.7071 -1.7029 -1.4345 -1.4341 -1.3610 -1.3605 -1.3112 -1.3098 -1.3059 -1.3046 -1.1537 -1.1528 -1.1509 -1.1493 -1.1147 -1.1141 -1.0570 -1.0569 5.6052 5.6061 5.6652 5.6675 5.8483 5.8490 6.0025 6.0101 6.2185 6.2242 6.3687 6.3689 6.3844 6.3847 6.5937 6.5955 6.7077 6.7110 6.7703 6.7733 6.8017 6.8044 6.9253 6.9275 7.1296 7.1341 7.2042 7.2059 7.4658 7.4711 7.5448 7.5476 7.7080 7.7107 7.7256 7.7271 8.0145 8.0173 8.1325 8.1359 8.1764 8.1796 8.1952 8.1979 8.4420 8.4442 8.4620 8.4677 8.5452 8.5596 8.6183 8.6290 8.7384 8.7473 8.8409 8.8479 9.1231 9.1364 9.3176 9.3295 9.3436 9.3531 9.4421 9.4577 9.6032 9.6206 9.6905 9.6928 9.7392 9.7454 9.9230 9.9258 10.3988 10.4113 10.5134 10.5167 10.7517 10.7581 10.7915 10.8045 10.8932 10.9228 10.9288 10.9587 12.0259 12.0263 12.0631 12.0652 12.1654 12.1695 12.2300 12.2332 12.6579 12.6597 12.6891 12.6976 13.1208 13.1340 13.1756 13.1805 13.4671 13.4797 13.6145 13.6253 13.9527 13.9671 14.0329 14.0552 14.1739 14.1870 14.2395 14.2453 14.2924 14.3007 14.3068 14.3238 14.3917 14.4081 14.4430 14.4542 14.4874 14.5294 14.5664 14.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9968 0.9962 0.1441 0.1106 0.0015 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.1412 ev ! total energy = -1252.27810237 Ry Harris-Foulkes estimate = -1252.27810238 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -406.35207359 Ry hartree contribution = 280.67224997 Ry xc contribution = -214.07014267 Ry ewald contribution = -912.52768863 Ry smearing contrib. (-TS) = -0.00044745 Ry convergence has been achieved in 14 iterations Writing output data file Nb3VS6.save init_run : 14.80s CPU 10.60s WALL ( 1 calls) electrons : 462.02s CPU 348.01s WALL ( 1 calls) Called by init_run: wfcinit : 9.40s CPU 6.70s WALL ( 1 calls) potinit : 0.56s CPU 0.49s WALL ( 1 calls) Called by electrons: c_bands : 300.16s CPU 255.22s WALL ( 15 calls) sum_band : 129.93s CPU 71.38s WALL ( 15 calls) v_of_rho : 1.30s CPU 0.67s WALL ( 15 calls) v_h : 0.12s CPU 0.06s WALL ( 15 calls) v_xc : 1.18s CPU 0.61s WALL ( 15 calls) newd : 30.62s CPU 20.51s WALL ( 15 calls) mix_rho : 0.72s CPU 0.38s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.57s CPU 0.84s WALL ( 310 calls) cegterg : 278.06s CPU 243.77s WALL ( 150 calls) Called by sum_band: sum_band:bec : 12.89s CPU 6.52s WALL ( 150 calls) addusdens : 26.76s CPU 17.78s WALL ( 15 calls) Called by *egterg: h_psi : 149.44s CPU 113.18s WALL ( 846 calls) s_psi : 24.56s CPU 24.51s WALL ( 846 calls) g_psi : 0.19s CPU 0.24s WALL ( 686 calls) cdiaghg : 75.84s CPU 77.03s WALL ( 826 calls) cegterg:over : 11.54s CPU 11.43s WALL ( 686 calls) cegterg:upda : 10.89s CPU 10.95s WALL ( 686 calls) cegterg:last : 3.81s CPU 3.85s WALL ( 150 calls) cdiaghg:chol : 5.07s CPU 5.19s WALL ( 826 calls) cdiaghg:inve : 3.86s CPU 3.93s WALL ( 826 calls) cdiaghg:para : 7.34s CPU 7.50s WALL ( 1652 calls) Called by h_psi: h_psi:vloc : 103.68s CPU 70.90s WALL ( 846 calls) h_psi:vnl : 44.68s CPU 41.47s WALL ( 846 calls) add_vuspsi : 20.84s CPU 20.54s WALL ( 846 calls) General routines calbec : 43.03s CPU 30.69s WALL ( 996 calls) fft : 4.41s CPU 2.25s WALL ( 459 calls) ffts : 0.14s CPU 0.10s WALL ( 120 calls) fftw : 119.33s CPU 75.28s WALL ( 396140 calls) interpolate : 0.82s CPU 0.44s WALL ( 120 calls) Parallel routines fft_scatter : 57.86s CPU 38.32s WALL ( 396719 calls) PWSCF : 8m 4.06s CPU 6m 8.46s WALL This run was terminated on: 18:32:25 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=