Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:31:45 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), running on 72 processors 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 k-point group (pool) 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 105 52 14 5197 1806 256 Max 106 53 15 5202 1823 261 Sum 7603 3793 1039 374395 130563 18609 bravais-lattice index = 14 lattice parameter (alat) = 13.1015 a.u. unit-cell volume = 1350.6226 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 80.0000 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)= 13.101470 celldm(2)= 1.000000 celldm(3)= 0.693495 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 0.693495 ) 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 1.441972 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Mn 15.00 54.93800 Mn( 1.00) Si 4.00 28.08550 Si( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2883943), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5767887), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2883943), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5767887), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2883943), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5767887), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2883943), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5767887), wk = 0.0750000 k( 13) = ( -0.2500000 -0.4330127 0.2883943), wk = 0.0750000 k( 14) = ( -0.2500000 -0.4330127 0.5767887), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 374395 G-vectors FFT dimensions: ( 108, 108, 75) Smooth grid: 130563 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 462, 200) NL pseudopotentials 1.92 Mb ( 231, 544) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5202) G-vector shells 0.02 Mb ( 2456) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.64 Mb ( 462, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 3.32 Mb ( 544, 2, 200) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 165.98993, renormalised to 166.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 83.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 36.4 secs total energy = -1861.07179254 Ry Harris-Foulkes estimate = -1881.77463038 Ry estimated scf accuracy < 23.81397769 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 74.1 secs total energy = -1866.79696924 Ry Harris-Foulkes estimate = -1957.66175231 Ry estimated scf accuracy < 358.03832035 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 105.3 secs total energy = -1879.95421182 Ry Harris-Foulkes estimate = -1884.52390930 Ry estimated scf accuracy < 60.68427272 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 123.9 secs total energy = -1880.91485317 Ry Harris-Foulkes estimate = -1880.58878019 Ry estimated scf accuracy < 28.91683221 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 8.380E-05 0.000E+00 total cpu time spent up to now is 141.3 secs total energy = -1875.74765789 Ry Harris-Foulkes estimate = -1881.03067576 Ry estimated scf accuracy < 28.44392762 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 174.5 secs total energy = -1879.66668134 Ry Harris-Foulkes estimate = -1883.10180082 Ry estimated scf accuracy < 73.69246156 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 191.8 secs total energy = -1880.59064643 Ry Harris-Foulkes estimate = -1880.49939538 Ry estimated scf accuracy < 14.43195289 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 208.6 secs total energy = -1880.09191859 Ry Harris-Foulkes estimate = -1880.63714982 Ry estimated scf accuracy < 17.22623259 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 225.5 secs total energy = -1879.53897823 Ry Harris-Foulkes estimate = -1880.25267926 Ry estimated scf accuracy < 6.02872479 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 2.8 total cpu time spent up to now is 245.4 secs total energy = -1880.15801863 Ry Harris-Foulkes estimate = -1880.16683049 Ry estimated scf accuracy < 0.98316698 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 7.2 total cpu time spent up to now is 273.4 secs total energy = -1880.19307915 Ry Harris-Foulkes estimate = -1880.20788880 Ry estimated scf accuracy < 1.05876033 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 1.0 total cpu time spent up to now is 289.6 secs total energy = -1880.23258646 Ry Harris-Foulkes estimate = -1880.19599040 Ry estimated scf accuracy < 0.88502572 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 306.7 secs total energy = -1880.16744750 Ry Harris-Foulkes estimate = -1880.23803717 Ry estimated scf accuracy < 1.49052981 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 323.9 secs total energy = -1880.21042929 Ry Harris-Foulkes estimate = -1880.18231849 Ry estimated scf accuracy < 0.58268548 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 341.7 secs total energy = -1880.24816066 Ry Harris-Foulkes estimate = -1880.21416458 Ry estimated scf accuracy < 0.95261434 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 359.0 secs total energy = -1880.27132328 Ry Harris-Foulkes estimate = -1880.25226584 Ry estimated scf accuracy < 1.46710338 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 1.0 negative rho (up, down): 6.827E-04 0.000E+00 total cpu time spent up to now is 376.0 secs total energy = -1879.90311013 Ry Harris-Foulkes estimate = -1880.27270546 Ry estimated scf accuracy < 1.73732637 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 4.7 total cpu time spent up to now is 406.3 secs total energy = -1880.09054435 Ry Harris-Foulkes estimate = -1880.20719991 Ry estimated scf accuracy < 1.55257550 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 1.1 total cpu time spent up to now is 424.3 secs total energy = -1880.10478313 Ry Harris-Foulkes estimate = -1880.12825887 Ry estimated scf accuracy < 0.24127867 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 3.7 total cpu time spent up to now is 446.6 secs total energy = -1880.12643480 Ry Harris-Foulkes estimate = -1880.12840907 Ry estimated scf accuracy < 0.01318214 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-06, avg # of iterations = 7.6 total cpu time spent up to now is 481.7 secs total energy = -1880.12700796 Ry Harris-Foulkes estimate = -1880.12932943 Ry estimated scf accuracy < 0.01296754 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 500.2 secs total energy = -1880.12642465 Ry Harris-Foulkes estimate = -1880.12739381 Ry estimated scf accuracy < 0.00365776 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 4.1 total cpu time spent up to now is 529.8 secs total energy = -1880.12702498 Ry Harris-Foulkes estimate = -1880.12707784 Ry estimated scf accuracy < 0.00058142 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 3.2 total cpu time spent up to now is 550.8 secs total energy = -1880.12698641 Ry Harris-Foulkes estimate = -1880.12705197 Ry estimated scf accuracy < 0.00041129 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 1.6 total cpu time spent up to now is 568.0 secs total energy = -1880.12702144 Ry Harris-Foulkes estimate = -1880.12702494 Ry estimated scf accuracy < 0.00002613 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.1 total cpu time spent up to now is 592.7 secs total energy = -1880.12702735 Ry Harris-Foulkes estimate = -1880.12702815 Ry estimated scf accuracy < 0.00000663 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 2.2 total cpu time spent up to now is 611.1 secs total energy = -1880.12702762 Ry Harris-Foulkes estimate = -1880.12702769 Ry estimated scf accuracy < 0.00000038 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 4.0 total cpu time spent up to now is 637.0 secs total energy = -1880.12702773 Ry Harris-Foulkes estimate = -1880.12702775 Ry estimated scf accuracy < 0.00000017 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.2 total cpu time spent up to now is 653.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16315 PWs) bands (ev): -63.0660 -63.0660 -63.0612 -63.0612 -63.0612 -63.0612 -63.0584 -63.0584 -63.0581 -63.0581 -63.0581 -63.0581 -48.4273 -48.4273 -48.4267 -48.4267 -48.2319 -48.2319 -48.2315 -48.2315 -32.8415 -32.8415 -32.8408 -32.8408 -32.8351 -32.8351 -32.8231 -32.8231 -32.8212 -32.8212 -32.7932 -32.7932 -31.6805 -31.6805 -31.6748 -31.6748 -31.6682 -31.6682 -31.6660 -31.6660 -31.6354 -31.6354 -31.6316 -31.6316 -31.5984 -31.5984 -31.5837 -31.5837 -31.5720 -31.5720 -31.5693 -31.5693 -31.5585 -31.5585 -31.5492 -31.5492 -23.0561 -23.0561 -23.0555 -23.0555 -22.7586 -22.7586 -22.7507 -22.7507 -22.2183 -22.2183 -22.2151 -22.2151 -22.0796 -22.0796 -22.0696 -22.0696 -21.9114 -21.9114 -21.9053 -21.9053 -21.4846 -21.4846 -21.4836 -21.4836 3.9346 3.9346 6.2547 6.2547 6.2641 6.2641 7.9024 7.9024 7.9068 7.9068 8.7394 8.7394 9.3244 9.3244 9.9428 9.9428 10.7114 10.7114 10.7135 10.7135 11.0576 11.0576 11.3744 11.3744 11.3786 11.3786 11.4349 11.4349 11.4418 11.4418 12.4626 12.4626 12.4645 12.4645 13.1009 13.1009 13.1028 13.1028 13.1077 13.1077 13.1116 13.1116 13.1141 13.1141 13.1345 13.1345 13.2804 13.2804 13.3500 13.3500 13.3614 13.3614 13.4429 13.4429 13.6477 13.6477 13.7940 13.7940 13.7942 13.7942 13.8576 13.8576 13.9555 13.9555 14.3783 14.3783 14.4063 14.4063 14.6318 14.6318 14.6678 14.6678 14.8860 14.8860 14.9643 14.9643 15.0938 15.0938 15.1275 15.1275 15.1468 15.1468 15.5782 15.5782 15.6343 15.6343 15.7892 15.7892 15.8220 15.8220 16.1625 16.1625 16.1642 16.1642 16.1825 16.1825 16.3387 16.3387 16.3461 16.3461 16.4006 16.4006 16.4262 16.4262 16.4280 16.4280 16.7858 16.7858 17.2777 17.2777 17.6973 17.6973 17.7241 17.7241 17.7619 17.7619 17.7895 17.7895 18.1897 18.1897 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 0.6673 0.6673 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2884 ( 16346 PWs) bands (ev): -63.0692 -63.0692 -63.0626 -63.0626 -63.0604 -63.0604 -63.0604 -63.0604 -63.0573 -63.0573 -63.0573 -63.0573 -48.4090 -48.4090 -48.4084 -48.4084 -48.2509 -48.2509 -48.2505 -48.2505 -32.8398 -32.8398 -32.8392 -32.8392 -32.8311 -32.8311 -32.8249 -32.8249 -32.8233 -32.8233 -32.7972 -32.7972 -31.6841 -31.6841 -31.6730 -31.6730 -31.6660 -31.6660 -31.6632 -31.6632 -31.6355 -31.6355 -31.6339 -31.6339 -31.5997 -31.5997 -31.5774 -31.5774 -31.5767 -31.5767 -31.5702 -31.5702 -31.5590 -31.5590 -31.5489 -31.5489 -22.9880 -22.9880 -22.9878 -22.9878 -22.7583 -22.7583 -22.7510 -22.7510 -22.1924 -22.1924 -22.1895 -22.1895 -22.0637 -22.0637 -22.0541 -22.0541 -21.9277 -21.9277 -21.9212 -21.9212 -21.5888 -21.5888 -21.5880 -21.5880 4.1923 4.1923 6.4284 6.4284 6.4373 6.4373 7.5717 7.5717 7.8890 7.8890 7.8926 7.8926 9.6054 9.6054 10.0838 10.0838 10.0937 10.0937 10.9691 10.9691 11.1822 11.1822 11.1894 11.1894 11.2983 11.2983 12.1809 12.1809 12.1822 12.1822 12.5080 12.5080 12.5102 12.5102 12.5657 12.5657 13.0250 13.0250 13.0300 13.0300 13.1147 13.1147 13.1296 13.1296 13.2028 13.2028 13.2205 13.2205 13.2666 13.2666 13.2769 13.2769 13.5713 13.5713 13.5800 13.5800 13.6908 13.6908 13.6956 13.6956 14.2072 14.2072 14.2325 14.2325 14.5188 14.5188 14.5634 14.5634 14.5846 14.5846 14.6572 14.6572 14.6878 14.6878 15.0037 15.0037 15.1811 15.1811 15.1884 15.1884 15.4273 15.4273 15.5611 15.5611 15.6141 15.6141 15.6789 15.6789 15.7096 15.7096 15.9326 15.9326 16.1299 16.1299 16.1421 16.1421 16.1931 16.1931 16.2008 16.2008 16.4152 16.4152 16.4177 16.4177 16.5898 16.5898 16.7025 16.7025 17.2113 17.2113 17.3705 17.3705 17.3844 17.3844 17.3873 17.3873 17.4075 17.4075 17.9050 17.9050 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 0.8758 0.8758 0.1254 0.1254 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5768 ( 16334 PWs) bands (ev): -63.0705 -63.0705 -63.0653 -63.0653 -63.0588 -63.0588 -63.0588 -63.0588 -63.0554 -63.0554 -63.0554 -63.0554 -48.3607 -48.3607 -48.3601 -48.3601 -48.3003 -48.3003 -48.2998 -48.2998 -32.8353 -32.8353 -32.8346 -32.8346 -32.8297 -32.8297 -32.8285 -32.8285 -32.8206 -32.8206 -32.8077 -32.8077 -31.6850 -31.6850 -31.6809 -31.6809 -31.6554 -31.6554 -31.6503 -31.6503 -31.6450 -31.6450 -31.6369 -31.6369 -31.5985 -31.5985 -31.5910 -31.5910 -31.5657 -31.5657 -31.5638 -31.5638 -31.5612 -31.5612 -31.5533 -31.5533 -22.8539 -22.8539 -22.8511 -22.8511 -22.7748 -22.7748 -22.7692 -22.7692 -22.0775 -22.0775 -22.0756 -22.0756 -22.0220 -22.0220 -22.0133 -22.0133 -21.9701 -21.9701 -21.9626 -21.9626 -21.8386 -21.8386 -21.8376 -21.8376 4.9411 4.9411 6.1112 6.1112 6.9140 6.9140 6.9215 6.9215 7.5454 7.5454 7.5502 7.5502 9.9540 9.9540 9.9667 9.9667 10.3711 10.3711 10.5581 10.5581 10.5691 10.5691 11.4379 11.4379 11.9058 11.9058 11.9884 11.9884 12.6405 12.6405 12.6423 12.6423 12.7387 12.7387 12.7408 12.7408 12.9025 12.9025 12.9392 12.9392 13.1262 13.1262 13.1273 13.1273 13.1937 13.1937 13.2021 13.2021 13.3687 13.3687 13.3845 13.3845 13.4444 13.4444 13.5149 13.5149 13.5273 13.5273 13.6671 13.6671 14.5585 14.5585 14.6138 14.6138 14.6563 14.6563 14.6582 14.6582 14.6732 14.6732 14.6812 14.6812 14.7145 14.7145 14.9760 14.9760 15.4621 15.4621 15.4777 15.4777 15.5694 15.5694 15.6092 15.6092 15.6250 15.6250 15.6440 15.6440 15.7626 15.7626 16.0261 16.0261 16.0538 16.0538 16.0559 16.0559 16.1024 16.1024 16.1071 16.1071 16.1794 16.1794 16.1799 16.1799 16.3519 16.3519 16.7339 16.7339 16.7930 16.7930 16.8105 16.8105 16.8118 16.8118 16.8295 16.8295 16.8753 16.8753 16.9102 16.9102 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 0.9999 0.9999 0.9997 0.9997 0.7930 0.7930 0.1700 0.1700 0.0604 0.0604 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 16314 PWs) bands (ev): -63.0699 -63.0699 -63.0625 -63.0625 -63.0603 -63.0603 -63.0589 -63.0589 -63.0563 -63.0563 -63.0542 -63.0542 -48.4273 -48.4273 -48.4268 -48.4268 -48.2318 -48.2318 -48.2315 -48.2315 -32.8415 -32.8415 -32.8408 -32.8408 -32.8351 -32.8351 -32.8231 -32.8231 -32.8210 -32.8210 -32.7934 -32.7934 -31.6805 -31.6805 -31.6748 -31.6748 -31.6681 -31.6681 -31.6661 -31.6661 -31.6355 -31.6355 -31.6314 -31.6314 -31.5981 -31.5981 -31.5838 -31.5838 -31.5721 -31.5721 -31.5693 -31.5693 -31.5587 -31.5587 -31.5491 -31.5491 -23.0560 -23.0560 -23.0556 -23.0556 -22.7576 -22.7576 -22.7517 -22.7517 -22.2179 -22.2179 -22.2155 -22.2155 -22.0783 -22.0783 -22.0709 -22.0709 -21.9106 -21.9106 -21.9061 -21.9061 -21.4845 -21.4845 -21.4838 -21.4838 4.1626 4.1626 5.7777 5.7777 6.1574 6.1574 7.7315 7.7315 8.0690 8.0690 8.7825 8.7825 9.7391 9.7391 10.0535 10.0535 10.5056 10.5056 10.7388 10.7388 11.0961 11.0961 11.4691 11.4691 11.4956 11.4956 11.6977 11.6977 11.7018 11.7018 12.1826 12.1826 12.4884 12.4884 12.5469 12.5469 12.8310 12.8310 13.0938 13.0938 13.1403 13.1403 13.2077 13.2077 13.2157 13.2157 13.3633 13.3633 13.4923 13.4923 13.5706 13.5706 13.5819 13.5819 13.6197 13.6197 13.6520 13.6520 13.7422 13.7422 13.9047 13.9047 13.9096 13.9096 14.3854 14.3854 14.5084 14.5084 14.5937 14.5937 14.6916 14.6916 14.7881 14.7881 14.9505 14.9505 15.0574 15.0574 15.1255 15.1255 15.1860 15.1860 15.5068 15.5068 15.5663 15.5663 15.7728 15.7728 15.8547 15.8547 16.0777 16.0777 16.0787 16.0787 16.1544 16.1544 16.2797 16.2797 16.3543 16.3543 16.4073 16.4073 16.4424 16.4424 16.5359 16.5359 16.7292 16.7292 17.0633 17.0633 17.5687 17.5687 17.6475 17.6475 17.7319 17.7319 17.7498 17.7498 17.8872 17.8872 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 0.9974 0.9974 0.8280 0.8280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2884 ( 16340 PWs) bands (ev): -63.0691 -63.0691 -63.0619 -63.0619 -63.0615 -63.0615 -63.0606 -63.0606 -63.0566 -63.0566 -63.0566 -63.0566 -48.4089 -48.4089 -48.4084 -48.4084 -48.2508 -48.2508 -48.2505 -48.2505 -32.8399 -32.8399 -32.8392 -32.8392 -32.8311 -32.8311 -32.8249 -32.8249 -32.8231 -32.8231 -32.7973 -32.7973 -31.6841 -31.6841 -31.6730 -31.6730 -31.6660 -31.6660 -31.6633 -31.6633 -31.6354 -31.6354 -31.6340 -31.6340 -31.5995 -31.5995 -31.5774 -31.5774 -31.5767 -31.5767 -31.5703 -31.5703 -31.5590 -31.5590 -31.5489 -31.5489 -22.9880 -22.9880 -22.9878 -22.9878 -22.7574 -22.7574 -22.7520 -22.7520 -22.1921 -22.1921 -22.1899 -22.1899 -22.0625 -22.0625 -22.0553 -22.0553 -21.9269 -21.9269 -21.9220 -21.9220 -21.5887 -21.5887 -21.5881 -21.5881 4.4158 4.4158 5.9796 5.9796 6.3315 6.3315 7.6914 7.6914 7.7447 7.7447 7.9756 7.9756 9.7673 9.7673 10.0617 10.0617 10.1652 10.1652 10.7416 10.7416 11.4504 11.4504 11.4775 11.4775 11.7536 11.7536 11.9559 11.9559 12.0665 12.0665 12.2949 12.2949 12.5407 12.5407 12.7200 12.7200 12.8015 12.8015 12.9748 12.9748 12.9984 12.9984 13.0563 13.0563 13.1992 13.1992 13.2903 13.2903 13.3303 13.3303 13.5616 13.5616 13.6048 13.6048 13.6602 13.6602 13.7861 13.7861 13.8792 13.8792 14.1009 14.1009 14.1593 14.1593 14.4167 14.4167 14.4972 14.4972 14.6231 14.6231 14.7216 14.7216 14.8137 14.8137 14.9394 14.9394 14.9888 14.9888 15.1554 15.1554 15.3711 15.3711 15.4500 15.4500 15.5317 15.5317 15.6837 15.6837 15.7911 15.7911 15.8683 15.8683 16.0392 16.0392 16.1449 16.1449 16.1632 16.1632 16.1789 16.1789 16.3264 16.3264 16.4815 16.4815 16.6617 16.6617 16.7103 16.7103 16.9468 16.9468 17.1756 17.1756 17.3133 17.3133 17.4543 17.4543 17.5140 17.5140 17.6711 17.6711 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 0.9839 0.9839 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5768 ( 16322 PWs) bands (ev): -63.0681 -63.0681 -63.0643 -63.0643 -63.0589 -63.0589 -63.0582 -63.0582 -63.0567 -63.0567 -63.0563 -63.0563 -48.3606 -48.3606 -48.3602 -48.3602 -48.3002 -48.3002 -48.2998 -48.2998 -32.8354 -32.8354 -32.8345 -32.8345 -32.8296 -32.8296 -32.8284 -32.8284 -32.8206 -32.8206 -32.8077 -32.8077 -31.6850 -31.6850 -31.6808 -31.6808 -31.6555 -31.6555 -31.6503 -31.6503 -31.6449 -31.6449 -31.6370 -31.6370 -31.5984 -31.5984 -31.5910 -31.5910 -31.5657 -31.5657 -31.5639 -31.5639 -31.5612 -31.5612 -31.5533 -31.5533 -22.8535 -22.8535 -22.8515 -22.8515 -22.7741 -22.7741 -22.7699 -22.7699 -22.0773 -22.0773 -22.0759 -22.0759 -22.0209 -22.0209 -22.0145 -22.0145 -21.9691 -21.9691 -21.9635 -21.9635 -21.8384 -21.8384 -21.8377 -21.8377 5.1500 5.1500 6.2879 6.2879 6.5493 6.5493 6.8277 6.8277 7.3474 7.3474 7.4456 7.4456 9.7664 9.7664 10.0388 10.0388 10.4344 10.4344 10.4548 10.4548 11.2091 11.2091 11.7190 11.7190 11.8665 11.8665 12.0969 12.0969 12.3499 12.3499 12.3655 12.3655 12.5800 12.5800 12.6195 12.6195 12.8742 12.8742 13.1117 13.1117 13.2016 13.2016 13.2422 13.2422 13.2581 13.2581 13.3057 13.3057 13.4619 13.4619 13.5076 13.5076 13.6386 13.6386 13.6606 13.6606 13.7027 13.7027 13.8361 13.8361 14.4774 14.4774 14.5266 14.5266 14.6017 14.6017 14.6291 14.6291 14.7045 14.7045 14.7662 14.7662 14.8185 14.8185 14.9176 14.9176 15.1382 15.1382 15.3537 15.3537 15.4447 15.4447 15.4835 15.4835 15.6052 15.6052 15.6353 15.6353 15.6591 15.6591 15.7561 15.7561 15.8564 15.8564 15.8757 15.8757 16.0361 16.0361 16.1275 16.1275 16.1452 16.1452 16.1647 16.1647 16.4369 16.4369 16.5617 16.5617 16.7355 16.7355 16.7533 16.7533 16.8442 16.8442 17.0182 17.0182 17.2709 17.2709 17.3851 17.3851 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 0.9995 0.9995 0.2157 0.2157 0.0293 0.0293 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 16282 PWs) bands (ev): -63.0684 -63.0684 -63.0619 -63.0619 -63.0605 -63.0605 -63.0569 -63.0569 -63.0547 -63.0547 -63.0531 -63.0531 -48.4271 -48.4271 -48.4269 -48.4269 -48.2317 -48.2317 -48.2316 -48.2316 -32.8416 -32.8416 -32.8408 -32.8408 -32.8351 -32.8351 -32.8230 -32.8230 -32.8208 -32.8208 -32.7935 -32.7935 -31.6806 -31.6806 -31.6747 -31.6747 -31.6681 -31.6681 -31.6662 -31.6662 -31.6356 -31.6356 -31.6312 -31.6312 -31.5979 -31.5979 -31.5838 -31.5838 -31.5721 -31.5721 -31.5693 -31.5693 -31.5588 -31.5588 -31.5490 -31.5490 -23.0559 -23.0559 -23.0557 -23.0557 -22.7560 -22.7560 -22.7534 -22.7534 -22.2172 -22.2172 -22.2162 -22.2162 -22.0763 -22.0763 -22.0729 -22.0729 -21.9094 -21.9094 -21.9073 -21.9073 -21.4843 -21.4843 -21.4840 -21.4840 4.6191 4.6191 5.1131 5.1131 6.0712 6.0712 7.5876 7.5876 8.1765 8.1765 8.9036 8.9036 9.9357 9.9357 10.2528 10.2528 10.7197 10.7197 10.7373 10.7373 10.9659 10.9659 11.5019 11.5019 11.5582 11.5582 11.6345 11.6345 11.9421 11.9421 12.2549 12.2549 12.2563 12.2563 12.6029 12.6029 12.6281 12.6281 12.9567 12.9567 13.1884 13.1884 13.2144 13.2144 13.2159 13.2159 13.3163 13.3163 13.3677 13.3677 13.3691 13.3691 13.6615 13.6615 13.7254 13.7254 13.8159 13.8159 13.8692 13.8692 13.9118 13.9118 14.2046 14.2046 14.2737 14.2737 14.4283 14.4283 14.5519 14.5519 14.6982 14.6982 14.7278 14.7278 14.7717 14.7717 15.1184 15.1184 15.1836 15.1836 15.3212 15.3212 15.4922 15.4922 15.5652 15.5652 15.8054 15.8054 15.8361 15.8361 15.9704 15.9704 16.0650 16.0650 16.1161 16.1161 16.2853 16.2853 16.3810 16.3810 16.4154 16.4154 16.4447 16.4447 16.5458 16.5458 16.6852 16.6852 16.7703 16.7703 17.3184 17.3184 17.5371 17.5371 17.7192 17.7192 17.8039 17.8040 17.8181 17.8181 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 0.9991 0.9991 0.8389 0.8389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2884 ( 16328 PWs) bands (ev): -63.0684 -63.0684 -63.0635 -63.0635 -63.0612 -63.0612 -63.0598 -63.0598 -63.0563 -63.0563 -63.0546 -63.0546 -48.4088 -48.4088 -48.4086 -48.4086 -48.2507 -48.2507 -48.2506 -48.2506 -32.8400 -32.8400 -32.8391 -32.8391 -32.8311 -32.8311 -32.8249 -32.8249 -32.8230 -32.8230 -32.7974 -32.7974 -31.6841 -31.6841 -31.6729 -31.6729 -31.6660 -31.6660 -31.6633 -31.6633 -31.6353 -31.6353 -31.6341 -31.6341 -31.5994 -31.5994 -31.5774 -31.5774 -31.5768 -31.5768 -31.5703 -31.5703 -31.5591 -31.5591 -31.5489 -31.5489 -22.9879 -22.9879 -22.9879 -22.9879 -22.7559 -22.7559 -22.7535 -22.7535 -22.1915 -22.1915 -22.1905 -22.1905 -22.0605 -22.0605 -22.0573 -22.0573 -21.9255 -21.9255 -21.9233 -21.9233 -21.5885 -21.5885 -21.5882 -21.5882 4.8632 4.8632 5.3385 5.3385 6.2463 6.2463 7.6218 7.6218 7.8478 7.8478 7.9943 7.9943 9.6377 9.6377 10.0937 10.0937 10.7292 10.7292 10.8130 10.8130 11.1331 11.1331 11.6636 11.6636 11.7828 11.7828 12.0588 12.0588 12.1450 12.1450 12.3569 12.3569 12.3843 12.3843 12.6226 12.6226 12.6477 12.6477 12.9561 12.9561 13.0066 13.0066 13.0212 13.0212 13.3025 13.3025 13.3450 13.3450 13.4023 13.4023 13.5447 13.5447 13.6925 13.6925 13.8634 13.8634 13.9249 13.9249 14.0634 14.0634 14.0985 14.0985 14.2707 14.2707 14.2943 14.2943 14.3244 14.3244 14.4407 14.4407 14.7043 14.7043 14.7572 14.7572 14.7993 14.7993 15.1581 15.1581 15.1979 15.1979 15.2146 15.2146 15.4029 15.4029 15.4672 15.4672 15.7657 15.7657 15.7899 15.7899 15.8229 15.8229 15.8672 15.8672 16.1415 16.1415 16.1733 16.1733 16.2015 16.2015 16.2928 16.2928 16.4876 16.4876 16.5401 16.5401 16.7890 16.7890 16.7937 16.7937 16.9875 16.9875 17.2349 17.2349 17.4422 17.4422 17.6843 17.6843 17.7077 17.7077 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5768 ( 16322 PWs) bands (ev): -63.0659 -63.0659 -63.0626 -63.0626 -63.0607 -63.0607 -63.0585 -63.0585 -63.0575 -63.0575 -63.0573 -63.0573 -48.3605 -48.3605 -48.3603 -48.3603 -48.3001 -48.3001 -48.2999 -48.2999 -32.8354 -32.8354 -32.8345 -32.8345 -32.8297 -32.8297 -32.8283 -32.8283 -32.8206 -32.8206 -32.8077 -32.8077 -31.6850 -31.6850 -31.6808 -31.6808 -31.6555 -31.6555 -31.6503 -31.6503 -31.6449 -31.6449 -31.6370 -31.6370 -31.5983 -31.5983 -31.5909 -31.5909 -31.5657 -31.5657 -31.5640 -31.5640 -31.5612 -31.5612 -31.5534 -31.5534 -22.8530 -22.8530 -22.8520 -22.8520 -22.7730 -22.7730 -22.7711 -22.7711 -22.0769 -22.0769 -22.0763 -22.0763 -22.0192 -22.0192 -22.0163 -22.0163 -21.9675 -21.9675 -21.9650 -21.9650 -21.8382 -21.8382 -21.8379 -21.8379 5.5708 5.5708 5.9804 5.9804 6.6677 6.6677 6.7096 6.7096 6.9584 6.9584 7.3589 7.3589 9.6016 9.6016 10.1326 10.1326 10.5568 10.5568 10.8230 10.8230 11.2839 11.2839 11.6662 11.6662 11.9464 11.9464 12.1282 12.1282 12.2575 12.2575 12.2791 12.2791 12.4743 12.4743 12.4809 12.4809 12.9862 12.9862 13.0252 13.0252 13.2901 13.2901 13.3547 13.3547 13.3700 13.3700 13.4216 13.4216 13.5658 13.5658 13.6717 13.6717 13.8063 13.8063 13.8543 13.8543 14.0314 14.0314 14.1465 14.1465 14.1803 14.1803 14.3483 14.3483 14.6132 14.6132 14.6309 14.6309 14.6452 14.6452 14.7636 14.7636 14.7862 14.7862 14.8107 14.8107 14.9830 14.9830 15.2764 15.2764 15.3138 15.3138 15.3640 15.3640 15.4784 15.4784 15.4959 15.4959 15.6398 15.6398 15.6830 15.6830 15.7880 15.7880 15.7974 15.7974 15.8476 15.8476 15.9837 15.9837 16.1110 16.1110 16.1860 16.1860 16.3704 16.3704 16.6026 16.6026 16.7398 16.7398 16.8349 16.8349 16.8852 16.8852 17.0510 17.0510 17.5758 17.5758 17.6536 17.6536 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 0.9997 0.9997 0.9988 0.9988 0.0211 0.0211 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 16293 PWs) bands (ev): -63.0691 -63.0691 -63.0622 -63.0622 -63.0604 -63.0604 -63.0581 -63.0581 -63.0543 -63.0543 -63.0536 -63.0536 -48.4271 -48.4271 -48.4269 -48.4269 -48.2317 -48.2317 -48.2316 -48.2316 -32.8416 -32.8416 -32.8408 -32.8408 -32.8351 -32.8351 -32.8230 -32.8230 -32.8208 -32.8208 -32.7935 -32.7935 -31.6806 -31.6806 -31.6747 -31.6747 -31.6681 -31.6681 -31.6662 -31.6662 -31.6356 -31.6356 -31.6312 -31.6312 -31.5979 -31.5979 -31.5838 -31.5838 -31.5721 -31.5721 -31.5693 -31.5693 -31.5588 -31.5588 -31.5491 -31.5491 -23.0559 -23.0559 -23.0557 -23.0557 -22.7560 -22.7560 -22.7534 -22.7534 -22.2172 -22.2172 -22.2162 -22.2162 -22.0763 -22.0763 -22.0729 -22.0729 -21.9094 -21.9094 -21.9073 -21.9073 -21.4843 -21.4843 -21.4840 -21.4840 4.5707 4.5707 5.2644 5.2644 5.9121 5.9121 7.5816 7.5816 8.3815 8.3815 8.7711 8.7711 10.2423 10.2423 10.2542 10.2542 10.2585 10.2585 10.7027 10.7027 11.2117 11.2117 11.2421 11.2421 11.5193 11.5193 11.8957 11.8957 11.9012 11.9012 12.0696 12.0696 12.4961 12.4961 12.5814 12.5814 12.6083 12.6083 12.8975 12.8975 13.0918 13.0918 13.1787 13.1787 13.2513 13.2513 13.3796 13.3796 13.4834 13.4834 13.5634 13.5634 13.5875 13.5875 13.6653 13.6653 13.7120 13.7120 13.9043 13.9043 13.9289 13.9289 14.1636 14.1636 14.2724 14.2724 14.4628 14.4628 14.5747 14.5747 14.6877 14.6877 14.7220 14.7220 14.8118 14.8118 15.0397 15.0397 15.0707 15.0707 15.3199 15.3199 15.4539 15.4539 15.6860 15.6860 15.8563 15.8563 15.8998 15.8998 16.0247 16.0247 16.0636 16.0636 16.1831 16.1831 16.2030 16.2030 16.3286 16.3286 16.3997 16.3997 16.4277 16.4277 16.5398 16.5398 16.6728 16.6728 16.8730 16.8730 16.9173 16.9173 17.6903 17.6903 17.7453 17.7453 17.7908 17.7908 17.8468 17.8468 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 0.9999 0.9999 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2884 ( 16300 PWs) bands (ev): -63.0684 -63.0684 -63.0611 -63.0611 -63.0610 -63.0610 -63.0595 -63.0595 -63.0548 -63.0548 -63.0537 -63.0537 -48.4088 -48.4088 -48.4086 -48.4086 -48.2507 -48.2507 -48.2506 -48.2506 -32.8399 -32.8399 -32.8391 -32.8391 -32.8311 -32.8311 -32.8249 -32.8249 -32.8229 -32.8229 -32.7974 -32.7974 -31.6840 -31.6840 -31.6729 -31.6729 -31.6660 -31.6660 -31.6633 -31.6633 -31.6352 -31.6352 -31.6341 -31.6341 -31.5994 -31.5994 -31.5774 -31.5774 -31.5768 -31.5768 -31.5703 -31.5703 -31.5591 -31.5591 -31.5488 -31.5488 -22.9879 -22.9879 -22.9878 -22.9878 -22.7559 -22.7559 -22.7535 -22.7535 -22.1915 -22.1915 -22.1905 -22.1905 -22.0605 -22.0605 -22.0573 -22.0573 -21.9255 -21.9255 -21.9233 -21.9233 -21.5885 -21.5885 -21.5882 -21.5882 4.8150 4.8150 5.4882 5.4882 6.0963 6.0963 7.5613 7.5613 7.9445 7.9445 8.0340 8.0340 9.7984 9.7984 10.0236 10.0236 10.5487 10.5487 10.6760 10.6760 11.3620 11.3620 11.5528 11.5528 11.8263 11.8263 11.9660 11.9660 12.0859 12.0859 12.3376 12.3376 12.5791 12.5791 12.6650 12.6650 12.8282 12.8282 12.8435 12.8435 12.8969 12.8969 13.0658 13.0658 13.2174 13.2174 13.4171 13.4171 13.5403 13.5403 13.5714 13.5714 13.6926 13.6926 13.7363 13.7363 13.8634 13.8634 14.0753 14.0753 14.0826 14.0826 14.1473 14.1473 14.3273 14.3273 14.3442 14.3442 14.5575 14.5575 14.6842 14.6842 14.7226 14.7226 14.9471 14.9471 14.9964 14.9964 15.1712 15.1712 15.3153 15.3153 15.3843 15.3843 15.4919 15.4919 15.7187 15.7187 15.8321 15.8321 15.8589 15.8589 16.0107 16.0107 16.0695 16.0695 16.1073 16.1073 16.1713 16.1713 16.3548 16.3548 16.4894 16.4894 16.6402 16.6402 16.6868 16.6868 16.7754 16.7754 16.8098 16.8098 17.4496 17.4496 17.5003 17.5003 17.5864 17.5864 17.6924 17.6924 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 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5768 ( 16348 PWs) bands (ev): -63.0669 -63.0669 -63.0638 -63.0638 -63.0607 -63.0607 -63.0603 -63.0603 -63.0576 -63.0576 -63.0575 -63.0575 -48.3605 -48.3605 -48.3603 -48.3603 -48.3001 -48.3001 -48.2999 -48.2999 -32.8354 -32.8354 -32.8345 -32.8345 -32.8297 -32.8297 -32.8283 -32.8283 -32.8206 -32.8206 -32.8078 -32.8078 -31.6850 -31.6850 -31.6808 -31.6808 -31.6555 -31.6555 -31.6503 -31.6503 -31.6449 -31.6449 -31.6370 -31.6370 -31.5984 -31.5984 -31.5909 -31.5909 -31.5658 -31.5658 -31.5640 -31.5640 -31.5613 -31.5613 -31.5534 -31.5534 -22.8530 -22.8530 -22.8520 -22.8520 -22.7730 -22.7730 -22.7711 -22.7711 -22.0769 -22.0769 -22.0763 -22.0763 -22.0192 -22.0192 -22.0163 -22.0163 -21.9675 -21.9675 -21.9650 -21.9650 -21.8382 -21.8382 -21.8379 -21.8379 5.5215 5.5215 6.1292 6.1292 6.5675 6.5675 6.6500 6.6500 7.0814 7.0814 7.2552 7.2552 9.7494 9.7494 10.2626 10.2626 10.4591 10.4591 10.7308 10.7308 11.1232 11.1232 11.5563 11.5563 11.8742 11.8742 12.1485 12.1485 12.4024 12.4024 12.4338 12.4338 12.4927 12.4927 12.6366 12.6366 12.8563 12.8563 13.0288 13.0288 13.2860 13.2860 13.3309 13.3309 13.3757 13.3757 13.4182 13.4182 13.5413 13.5413 13.6850 13.6850 13.8240 13.8240 13.8721 13.8721 13.9210 13.9210 14.0313 14.0313 14.3099 14.3099 14.3727 14.3727 14.5119 14.5119 14.5899 14.5899 14.6111 14.6111 14.7189 14.7189 14.8158 14.8158 14.8393 14.8393 15.1741 15.1741 15.2414 15.2414 15.3703 15.3703 15.3901 15.3901 15.5150 15.5150 15.5329 15.5329 15.5874 15.5874 15.6699 15.6699 15.7076 15.7076 15.7545 15.7545 15.8943 15.8943 15.9656 15.9656 16.1391 16.1391 16.1552 16.1552 16.3838 16.3838 16.4005 16.4005 16.7359 16.7359 16.8263 16.8263 17.2068 17.2068 17.2452 17.2452 17.2768 17.2768 17.2966 17.2966 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 0.9952 0.9952 0.9824 0.9824 0.5053 0.5053 0.0024 0.0024 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2884 ( 16300 PWs) bands (ev): -63.0684 -63.0684 -63.0611 -63.0611 -63.0610 -63.0610 -63.0595 -63.0595 -63.0548 -63.0548 -63.0537 -63.0537 -48.4088 -48.4088 -48.4086 -48.4086 -48.2507 -48.2507 -48.2506 -48.2506 -32.8399 -32.8399 -32.8391 -32.8391 -32.8311 -32.8311 -32.8249 -32.8249 -32.8229 -32.8229 -32.7974 -32.7974 -31.6840 -31.6840 -31.6729 -31.6729 -31.6660 -31.6660 -31.6633 -31.6633 -31.6352 -31.6352 -31.6341 -31.6341 -31.5994 -31.5994 -31.5774 -31.5774 -31.5768 -31.5768 -31.5703 -31.5703 -31.5591 -31.5591 -31.5488 -31.5488 -22.9879 -22.9879 -22.9878 -22.9878 -22.7559 -22.7559 -22.7535 -22.7535 -22.1915 -22.1915 -22.1905 -22.1905 -22.0605 -22.0605 -22.0573 -22.0573 -21.9255 -21.9255 -21.9233 -21.9233 -21.5885 -21.5885 -21.5882 -21.5882 4.8150 4.8150 5.4882 5.4882 6.0963 6.0963 7.5613 7.5613 7.9445 7.9445 8.0340 8.0340 9.7984 9.7984 10.0236 10.0236 10.5487 10.5487 10.6760 10.6760 11.3620 11.3620 11.5528 11.5528 11.8263 11.8263 11.9660 11.9660 12.0859 12.0859 12.3376 12.3376 12.5791 12.5791 12.6650 12.6650 12.8282 12.8282 12.8435 12.8435 12.8968 12.8968 13.0658 13.0658 13.2174 13.2174 13.4171 13.4171 13.5403 13.5403 13.5714 13.5714 13.6926 13.6926 13.7363 13.7363 13.8634 13.8634 14.0753 14.0753 14.0826 14.0826 14.1473 14.1473 14.3273 14.3273 14.3442 14.3442 14.5575 14.5575 14.6842 14.6842 14.7226 14.7226 14.9471 14.9471 14.9964 14.9964 15.1712 15.1712 15.3153 15.3153 15.3843 15.3843 15.4919 15.4919 15.7188 15.7188 15.8321 15.8321 15.8589 15.8589 16.0107 16.0107 16.0695 16.0695 16.1073 16.1073 16.1713 16.1713 16.3548 16.3548 16.4894 16.4894 16.6402 16.6402 16.6868 16.6868 16.7754 16.7754 16.8098 16.8098 17.4496 17.4496 17.5003 17.5003 17.5865 17.5865 17.6923 17.6923 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 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.5768 ( 16348 PWs) bands (ev): -63.0669 -63.0669 -63.0638 -63.0638 -63.0607 -63.0607 -63.0603 -63.0603 -63.0576 -63.0576 -63.0575 -63.0575 -48.3605 -48.3605 -48.3603 -48.3603 -48.3001 -48.3001 -48.2999 -48.2999 -32.8354 -32.8354 -32.8345 -32.8345 -32.8297 -32.8297 -32.8283 -32.8283 -32.8206 -32.8206 -32.8078 -32.8078 -31.6850 -31.6850 -31.6808 -31.6808 -31.6555 -31.6555 -31.6503 -31.6503 -31.6449 -31.6449 -31.6370 -31.6370 -31.5984 -31.5984 -31.5909 -31.5909 -31.5658 -31.5658 -31.5640 -31.5640 -31.5613 -31.5613 -31.5534 -31.5534 -22.8530 -22.8530 -22.8520 -22.8520 -22.7730 -22.7730 -22.7711 -22.7711 -22.0769 -22.0769 -22.0763 -22.0763 -22.0192 -22.0192 -22.0163 -22.0163 -21.9675 -21.9675 -21.9650 -21.9650 -21.8382 -21.8382 -21.8379 -21.8379 5.5215 5.5215 6.1292 6.1292 6.5675 6.5675 6.6500 6.6500 7.0814 7.0814 7.2552 7.2552 9.7494 9.7494 10.2626 10.2626 10.4591 10.4591 10.7308 10.7308 11.1232 11.1232 11.5563 11.5563 11.8742 11.8742 12.1485 12.1485 12.4024 12.4024 12.4338 12.4338 12.4927 12.4927 12.6366 12.6366 12.8563 12.8563 13.0288 13.0288 13.2860 13.2860 13.3309 13.3309 13.3757 13.3757 13.4182 13.4182 13.5413 13.5413 13.6850 13.6850 13.8240 13.8240 13.8721 13.8721 13.9210 13.9210 14.0313 14.0313 14.3099 14.3099 14.3727 14.3727 14.5119 14.5119 14.5899 14.5899 14.6111 14.6111 14.7189 14.7189 14.8158 14.8158 14.8393 14.8393 15.1741 15.1741 15.2414 15.2414 15.3703 15.3703 15.3901 15.3901 15.5150 15.5150 15.5329 15.5329 15.5874 15.5874 15.6699 15.6699 15.7076 15.7076 15.7545 15.7545 15.8943 15.8943 15.9656 15.9656 16.1391 16.1391 16.1552 16.1552 16.3838 16.3838 16.4005 16.4005 16.7359 16.7359 16.8263 16.8263 17.2068 17.2068 17.2451 17.2451 17.2769 17.2769 17.2966 17.2966 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 0.9952 0.9952 0.9824 0.9824 0.5051 0.5051 0.0024 0.0024 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.5877 ev ! total energy = -1880.12702773 Ry Harris-Foulkes estimate = -1880.12702774 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -845.86218238 Ry hartree contribution = 503.56681921 Ry xc contribution = -255.72252119 Ry ewald contribution = -1282.10841161 Ry smearing contrib. (-TS) = -0.00073176 Ry convergence has been achieved in 29 iterations Writing output data file Mn3V2Si3.save init_run : 8.21s CPU 8.61s WALL ( 1 calls) electrons : 628.24s CPU 642.85s WALL ( 1 calls) Called by init_run: wfcinit : 7.36s CPU 7.61s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 535.42s CPU 544.55s WALL ( 29 calls) sum_band : 83.99s CPU 86.70s WALL ( 29 calls) v_of_rho : 0.68s CPU 0.68s WALL ( 30 calls) v_h : 0.08s CPU 0.06s WALL ( 30 calls) v_xc : 0.61s CPU 0.62s WALL ( 30 calls) newd : 7.25s CPU 10.07s WALL ( 30 calls) mix_rho : 0.55s CPU 0.55s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.85s WALL ( 826 calls) cegterg : 519.06s CPU 527.63s WALL ( 406 calls) Called by sum_band: sum_band:bec : 5.54s CPU 5.50s WALL ( 406 calls) addusdens : 3.84s CPU 5.88s WALL ( 29 calls) Called by *egterg: h_psi : 324.36s CPU 327.99s WALL ( 1515 calls) s_psi : 32.38s CPU 32.35s WALL ( 1515 calls) g_psi : 0.30s CPU 0.32s WALL ( 1095 calls) cdiaghg : 115.53s CPU 115.84s WALL ( 1501 calls) cegterg:over : 21.03s CPU 21.14s WALL ( 1095 calls) cegterg:upda : 12.28s CPU 12.30s WALL ( 1095 calls) cegterg:last : 6.92s CPU 6.91s WALL ( 420 calls) cdiaghg:chol : 4.69s CPU 4.71s WALL ( 1501 calls) cdiaghg:inve : 4.08s CPU 4.05s WALL ( 1501 calls) cdiaghg:para : 8.32s CPU 8.39s WALL ( 3002 calls) Called by h_psi: h_psi:vloc : 260.37s CPU 263.20s WALL ( 1515 calls) h_psi:vnl : 63.43s CPU 64.15s WALL ( 1515 calls) add_vuspsi : 31.03s CPU 31.82s WALL ( 1515 calls) General routines calbec : 45.88s CPU 45.86s WALL ( 1921 calls) fft : 2.49s CPU 2.51s WALL ( 914 calls) ffts : 0.19s CPU 0.18s WALL ( 236 calls) fftw : 299.81s CPU 302.92s WALL ( 934056 calls) interpolate : 0.68s CPU 0.70s WALL ( 236 calls) Parallel routines fft_scatter : 203.40s CPU 206.09s WALL ( 935206 calls) PWSCF : 10m49.45s CPU 11m 7.01s WALL This run was terminated on: 7:42:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=