Program PWSCF v.5.1.1 starts on 8Dec2015 at 7:16:14 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 105 35 10 5673 1067 168 Max 106 36 11 5680 1091 173 Sum 5073 1685 489 272489 51867 8121 bravais-lattice index = 14 lattice parameter (alat) = 11.9395 a.u. unit-cell volume = 1701.9860 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.939478 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pd 10.00 106.42000 Pd( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3^2 2 C3 3 -E -1 -C3^2 -2 -C3 -3 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 Dense grid: 272489 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 274, 100) NL pseudopotentials 0.63 Mb ( 137, 300) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5675) G-vector shells 0.01 Mb ( 1064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 274, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.92 Mb ( 300, 2, 100) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 83.99508, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 42.8 secs per-process dynamical memory: 64.7 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 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 = 3.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 70.6 secs total energy = -426.58595804 Ry Harris-Foulkes estimate = -426.68300410 Ry estimated scf accuracy < 0.30462506 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 82.7 secs total energy = -426.61252252 Ry Harris-Foulkes estimate = -426.62898475 Ry estimated scf accuracy < 0.07298583 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 1.1 total cpu time spent up to now is 92.9 secs total energy = -426.61217620 Ry Harris-Foulkes estimate = -426.61855064 Ry estimated scf accuracy < 0.02783882 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 103.9 secs total energy = -426.61364820 Ry Harris-Foulkes estimate = -426.61401558 Ry estimated scf accuracy < 0.00284046 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 5.4 total cpu time spent up to now is 127.5 secs total energy = -426.61413705 Ry Harris-Foulkes estimate = -426.61439089 Ry estimated scf accuracy < 0.00049564 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.90E-07, avg # of iterations = 2.1 total cpu time spent up to now is 141.4 secs total energy = -426.61422164 Ry Harris-Foulkes estimate = -426.61437152 Ry estimated scf accuracy < 0.00034013 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 152.9 secs total energy = -426.61426571 Ry Harris-Foulkes estimate = -426.61426483 Ry estimated scf accuracy < 0.00001097 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 169.6 secs total energy = -426.61427233 Ry Harris-Foulkes estimate = -426.61427090 Ry estimated scf accuracy < 0.00000474 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 180.9 secs total energy = -426.61427381 Ry Harris-Foulkes estimate = -426.61427302 Ry estimated scf accuracy < 0.00000099 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 1.3 total cpu time spent up to now is 191.2 secs total energy = -426.61427453 Ry Harris-Foulkes estimate = -426.61427390 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 2.9 total cpu time spent up to now is 206.8 secs total energy = -426.61427497 Ry Harris-Foulkes estimate = -426.61427465 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-11, avg # of iterations = 2.1 total cpu time spent up to now is 220.9 secs total energy = -426.61427516 Ry Harris-Foulkes estimate = -426.61427502 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 234.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -4.9333 -4.9333 -3.9155 -3.9155 -3.9153 -3.9153 -3.9153 -3.9153 0.0450 0.0450 0.0557 0.0557 0.0557 0.0557 0.4261 0.4261 3.7239 3.7239 3.7239 3.7239 3.7347 3.7347 4.5904 4.5904 4.6021 4.6021 4.6021 4.6021 4.8532 4.8532 4.8532 4.8532 4.9266 4.9266 5.0157 5.0157 5.0157 5.0157 5.5057 5.5057 5.6788 5.6788 5.6788 5.6788 5.9102 5.9102 5.9102 5.9102 6.1051 6.1051 6.1879 6.1879 6.2549 6.2549 6.2549 6.2549 6.3050 6.3050 6.3050 6.3050 6.4944 6.4944 6.4944 6.4944 6.5261 6.5261 6.8327 6.8327 6.9914 6.9914 7.0031 7.0031 7.0031 7.0031 7.9591 7.9591 8.1626 8.1626 8.1626 8.1626 8.8464 8.8464 8.8464 8.8464 8.9029 8.9029 10.5448 10.5448 11.5987 11.5987 11.5987 11.5987 11.7046 11.7046 12.5815 12.5815 12.7035 12.7035 12.7035 12.7035 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 0.0000 0.0000 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 0.2500 ( 6495 PWs) bands (ev): -4.8009 -4.8008 -4.1180 -4.1176 -3.8854 -3.8836 -3.8407 -3.8391 -0.2737 -0.2667 0.0298 0.0422 0.2544 0.2717 0.3165 0.3252 3.7264 3.7317 3.7977 3.8104 3.8683 3.8761 4.2753 4.2921 4.4705 4.4814 4.6363 4.6534 4.6795 4.6923 4.7830 4.7955 4.8732 4.8984 4.9303 4.9372 5.0232 5.0309 5.1359 5.2288 5.5262 5.6274 5.8795 5.8974 5.9865 6.0109 6.0149 6.0368 6.1417 6.1638 6.2274 6.2292 6.2588 6.2681 6.2703 6.3108 6.4102 6.4332 6.4726 6.5023 6.5750 6.5756 6.6279 6.6387 6.6825 6.6856 6.8028 6.8120 6.9261 6.9285 7.2521 7.2792 7.4286 7.4379 7.7874 7.8482 7.9285 7.9682 8.4874 8.5081 8.9271 8.9362 9.1694 9.1932 9.4294 9.4544 10.6820 10.6974 11.2500 11.2573 11.4355 11.4822 11.7468 11.7805 11.8555 11.9115 12.2724 12.3076 12.6213 12.6727 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 0.0000 0.0000 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 0.0000-0.5000 ( 6480 PWs) bands (ev): -4.4684 -4.4684 -4.4681 -4.4681 -3.8373 -3.8373 -3.8348 -3.8348 -0.2651 -0.2651 -0.2564 -0.2564 0.3305 0.3305 0.3440 0.3440 3.6660 3.6660 3.6717 3.6717 4.0145 4.0145 4.0160 4.0160 4.3574 4.3574 4.3744 4.3744 4.7896 4.7896 4.8549 4.8549 4.8854 4.8854 4.9191 4.9191 5.4662 5.4662 5.4759 5.4759 5.5689 5.5689 5.5995 5.5995 5.7680 5.7680 5.8073 5.8073 6.2189 6.2189 6.2294 6.2294 6.3235 6.3235 6.3428 6.3428 6.4399 6.4399 6.4498 6.4498 6.6420 6.6420 6.6507 6.6507 7.1382 7.1382 7.1419 7.1419 7.2436 7.2436 7.2831 7.2831 7.7528 7.7528 7.7741 7.7741 7.9499 7.9499 8.0026 8.0026 9.4318 9.4318 9.4331 9.4331 10.3844 10.3844 10.4387 10.4387 11.0283 11.0283 11.0566 11.0566 11.7912 11.7912 11.8078 11.8078 12.1046 12.1046 12.1266 12.1266 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 6458 PWs) bands (ev): -4.6789 -4.6787 -4.1356 -4.1350 -3.9434 -3.9423 -3.8356 -3.8352 -0.4037 -0.3992 -0.1067 -0.0984 0.2157 0.2243 0.3418 0.3473 3.6828 3.6992 3.8037 3.8147 3.9499 3.9603 4.3287 4.3528 4.3567 4.3639 4.4747 4.4888 4.5584 4.5845 4.7076 4.7241 4.8858 4.9591 5.0283 5.0465 5.1253 5.1377 5.3957 5.4147 5.4596 5.5540 5.5905 5.6740 5.8247 5.8336 6.0763 6.0996 6.1770 6.2100 6.2341 6.2470 6.2681 6.3358 6.3765 6.3843 6.4170 6.4483 6.5079 6.5302 6.5915 6.6475 6.6736 6.6875 6.8997 6.9466 7.0075 7.0571 7.2284 7.2706 7.3919 7.4120 7.4849 7.4966 7.7278 7.7682 7.9935 8.0055 8.5073 8.5333 9.1503 9.1961 9.2911 9.3751 9.9180 9.9511 10.6452 10.7014 10.9143 10.9451 10.9814 11.0196 11.4362 11.5593 11.8814 11.9157 11.9765 12.0826 12.3130 12.4220 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 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 6452 PWs) bands (ev): -4.3837 -4.3837 -4.3832 -4.3832 -3.8891 -3.8891 -3.8871 -3.8871 -0.4049 -0.4049 -0.3994 -0.3994 0.3041 0.3041 0.3149 0.3149 3.5694 3.5694 3.5773 3.5773 4.0584 4.0584 4.0730 4.0730 4.4055 4.4055 4.4612 4.4612 4.6125 4.6125 4.6418 4.6418 5.2000 5.2000 5.2524 5.2524 5.4175 5.4175 5.4901 5.4901 5.6307 5.6307 5.6659 5.6659 5.7339 5.7339 5.7819 5.7819 6.0953 6.0953 6.1697 6.1697 6.3387 6.3387 6.4118 6.4118 6.5092 6.5092 6.6024 6.6024 6.6770 6.6770 6.7308 6.7308 7.0905 7.0905 7.1476 7.1476 7.3642 7.3642 7.4126 7.4126 7.6945 7.6945 7.7289 7.7289 8.2012 8.2012 8.2617 8.2617 9.5374 9.5374 9.5563 9.5563 10.3370 10.3370 10.4062 10.4062 10.9271 10.9271 11.0242 11.0242 11.4157 11.4157 11.4943 11.4943 12.0301 12.0301 12.1570 12.1570 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 0.9993 0.9993 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 6496 PWs) bands (ev): -4.2613 -4.2613 -4.2613 -4.2613 -3.9784 -3.9784 -3.9784 -3.9784 -0.5251 -0.5251 -0.5251 -0.5251 0.2700 0.2700 0.2700 0.2700 3.7691 3.7691 3.7691 3.7691 3.8043 3.8043 3.8043 3.8043 4.3759 4.3759 4.3759 4.3759 4.4618 4.4618 4.4618 4.4618 5.3677 5.3677 5.3677 5.3677 5.5707 5.5707 5.5707 5.5707 5.9271 5.9271 5.9271 5.9271 5.9831 5.9831 5.9831 5.9831 6.1784 6.1784 6.1784 6.1784 6.2277 6.2277 6.2277 6.2277 6.6431 6.6431 6.6431 6.6431 6.7481 6.7481 6.7481 6.7481 6.9692 6.9692 6.9692 6.9692 7.1242 7.1242 7.1242 7.1242 8.1335 8.1335 8.1335 8.1335 8.3945 8.3945 8.3945 8.3945 9.9611 9.9611 9.9611 9.9611 10.0962 10.0962 10.0962 10.0962 10.4711 10.4711 10.4711 10.4711 11.0513 11.0513 11.0513 11.0513 12.2753 12.2753 12.2753 12.2753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 6469 PWs) bands (ev): -4.5674 -4.5672 -4.1233 -4.1231 -3.9760 -3.9757 -3.8582 -3.8580 -0.4886 -0.4858 -0.2282 -0.2237 0.1592 0.1644 0.2435 0.2437 3.7034 3.7040 3.7839 3.7871 3.8739 3.8949 4.2368 4.2473 4.4152 4.4335 4.4379 4.4384 4.6889 4.6990 4.7084 4.7161 4.7886 4.7910 5.0667 5.0825 5.0943 5.0964 5.5047 5.5073 5.7377 5.7525 5.8326 5.8421 6.0843 6.0987 6.1018 6.1711 6.1816 6.1925 6.2855 6.3192 6.3262 6.3628 6.3813 6.3952 6.4783 6.4825 6.5455 6.5725 6.5995 6.6204 6.7903 6.8115 6.9222 6.9360 6.9542 7.0743 7.2284 7.2746 7.2766 7.3268 7.4106 7.4358 7.8417 7.8472 8.1519 8.2144 8.2347 8.2545 9.2108 9.2524 9.6540 9.6618 10.3266 10.3664 10.5514 10.5962 10.6212 10.6448 11.0507 11.0894 11.4510 11.4734 11.4958 11.5844 11.7626 11.8100 12.1173 12.1575 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 0.2059 0.1275 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 6456 PWs) bands (ev): -4.3071 -4.3071 -4.3065 -4.3065 -3.9231 -3.9231 -3.9210 -3.9210 -0.4703 -0.4703 -0.4659 -0.4659 0.1414 0.1414 0.1472 0.1472 3.6651 3.6651 3.6743 3.6743 4.0449 4.0449 4.0595 4.0595 4.2706 4.2706 4.2822 4.2822 4.6366 4.6366 4.6547 4.6547 5.2049 5.2049 5.2385 5.2385 5.5767 5.5767 5.6125 5.6125 5.7332 5.7332 5.8196 5.8196 6.0010 6.0010 6.0324 6.0324 6.2381 6.2381 6.2787 6.2788 6.3656 6.3656 6.4163 6.4163 6.5676 6.5676 6.6199 6.6199 6.7177 6.7177 6.7603 6.7603 7.0049 7.0049 7.0357 7.0357 7.4124 7.4124 7.4344 7.4344 7.6460 7.6460 7.6711 7.6711 8.2223 8.2223 8.2917 8.2917 9.4725 9.4725 9.4917 9.4917 10.2162 10.2162 10.2564 10.2564 10.6957 10.6957 10.8264 10.8264 11.4578 11.4578 11.5199 11.5199 12.0434 12.0434 12.1290 12.1290 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 6472 PWs) bands (ev): -4.1960 -4.1960 -4.1960 -4.1960 -3.9900 -3.9900 -3.9900 -3.9900 -0.5381 -0.5381 -0.5381 -0.5381 0.0043 0.0043 0.0053 0.0053 3.7595 3.7595 3.7604 3.7604 3.7914 3.7914 3.7940 3.7940 4.4690 4.4690 4.4846 4.4846 4.5052 4.5052 4.5207 4.5207 5.4870 5.4870 5.5504 5.5504 5.5668 5.5668 5.5910 5.5910 6.0059 6.0059 6.0736 6.0736 6.0830 6.0830 6.1227 6.1227 6.2960 6.2960 6.3476 6.3476 6.3659 6.3659 6.3802 6.3802 6.5520 6.5521 6.5535 6.5535 6.6905 6.6905 6.7024 6.7024 7.1002 7.1002 7.1091 7.1091 7.1961 7.1961 7.2243 7.2243 8.0929 8.0929 8.1216 8.1216 8.2217 8.2217 8.2498 8.2498 9.3552 9.3552 9.3786 9.3786 9.6342 9.6342 9.6673 9.6673 11.0311 11.0311 11.1199 11.1199 11.1385 11.1385 11.2514 11.2514 12.2175 12.2175 12.3110 12.3110 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 0.5261 0.5261 0.0887 0.0887 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 =-0.5000-0.5000-0.5000 ( 6488 PWs) bands (ev): -4.0657 -4.0657 -4.0657 -4.0657 -4.0657 -4.0657 -4.0657 -4.0657 -0.3965 -0.3965 -0.3965 -0.3965 -0.3965 -0.3965 -0.3957 -0.3957 3.7435 3.7435 3.7579 3.7579 3.7579 3.7579 3.7579 3.7579 4.5784 4.5784 4.5984 4.5984 4.5984 4.5984 4.5984 4.5984 5.6230 5.6230 5.7140 5.7140 5.7140 5.7140 5.7140 5.7140 6.0598 6.0598 6.0598 6.0598 6.0598 6.0598 6.2061 6.2061 6.2095 6.2095 6.2964 6.2964 6.2964 6.2964 6.2964 6.2964 6.4947 6.4947 6.5521 6.5521 6.5521 6.5521 6.5521 6.5521 7.6929 7.6929 7.6929 7.6929 7.6929 7.6929 7.9448 7.9448 8.1204 8.1204 8.1907 8.1907 8.1907 8.1907 8.1907 8.1907 8.8173 8.8173 8.8281 8.8281 8.8281 8.8281 8.8281 8.8281 11.1483 11.1483 11.1483 11.1483 11.1484 11.1484 11.2860 11.2860 12.1518 12.1519 12.2285 12.2285 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 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 = 0.2500-0.0000-0.2500 ( 6458 PWs) bands (ev): -4.6789 -4.6787 -4.1356 -4.1350 -3.9434 -3.9423 -3.8356 -3.8352 -0.4037 -0.3992 -0.1067 -0.0984 0.2157 0.2243 0.3418 0.3473 3.6828 3.6992 3.8037 3.8147 3.9499 3.9603 4.3287 4.3528 4.3567 4.3639 4.4747 4.4888 4.5584 4.5845 4.7076 4.7241 4.8858 4.9591 5.0283 5.0465 5.1253 5.1377 5.3957 5.4147 5.4596 5.5540 5.5905 5.6740 5.8247 5.8336 6.0763 6.0996 6.1770 6.2100 6.2341 6.2470 6.2681 6.3358 6.3765 6.3843 6.4170 6.4483 6.5079 6.5302 6.5915 6.6475 6.6736 6.6875 6.8997 6.9466 7.0075 7.0571 7.2284 7.2706 7.3919 7.4120 7.4849 7.4966 7.7278 7.7682 7.9935 8.0055 8.5073 8.5333 9.1503 9.1961 9.2911 9.3751 9.9180 9.9511 10.6452 10.7014 10.9143 10.9451 10.9814 11.0196 11.4362 11.5593 11.8814 11.9157 11.9765 12.0826 12.3130 12.4220 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.5000 ( 6452 PWs) bands (ev): -4.3836 -4.3836 -4.3830 -4.3830 -3.8898 -3.8898 -3.8872 -3.8872 -0.3915 -0.3915 -0.3844 -0.3844 0.2801 0.2801 0.2875 0.2875 3.8599 3.8599 3.8804 3.8804 3.9696 3.9696 3.9871 3.9871 4.1570 4.1570 4.1675 4.1675 4.6223 4.6223 4.6469 4.6469 5.1449 5.1449 5.1800 5.1800 5.4216 5.4216 5.4666 5.4666 5.6041 5.6041 5.6821 5.6821 5.8250 5.8250 5.8386 5.8386 6.2061 6.2061 6.2445 6.2445 6.3363 6.3363 6.3996 6.3996 6.5149 6.5149 6.5469 6.5469 6.6632 6.6632 6.6823 6.6823 7.0659 7.0659 7.1433 7.1433 7.3425 7.3425 7.3811 7.3811 7.8594 7.8595 7.8872 7.8872 8.2998 8.2998 8.3851 8.3851 9.4684 9.4684 9.5036 9.5036 10.0964 10.0964 10.1399 10.1399 10.8000 10.8000 10.8534 10.8534 11.3768 11.3768 11.4247 11.4247 12.1420 12.1420 12.2803 12.2803 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 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 k = 0.2500-0.2500-0.2500 ( 6469 PWs) bands (ev): -4.5674 -4.5672 -4.1233 -4.1231 -3.9760 -3.9757 -3.8582 -3.8580 -0.4886 -0.4858 -0.2282 -0.2237 0.1592 0.1644 0.2435 0.2437 3.7034 3.7040 3.7839 3.7871 3.8739 3.8949 4.2368 4.2473 4.4152 4.4335 4.4379 4.4384 4.6889 4.6990 4.7084 4.7161 4.7886 4.7910 5.0667 5.0825 5.0943 5.0964 5.5047 5.5073 5.7377 5.7525 5.8326 5.8421 6.0843 6.0987 6.1018 6.1711 6.1816 6.1925 6.2855 6.3192 6.3262 6.3628 6.3813 6.3952 6.4783 6.4825 6.5455 6.5725 6.5995 6.6204 6.7903 6.8115 6.9222 6.9360 6.9542 7.0743 7.2284 7.2746 7.2766 7.3268 7.4106 7.4358 7.8417 7.8472 8.1519 8.2144 8.2347 8.2545 9.2108 9.2524 9.6540 9.6618 10.3266 10.3664 10.5514 10.5962 10.6212 10.6448 11.0507 11.0894 11.4510 11.4734 11.4957 11.5844 11.7626 11.8100 12.1173 12.1575 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 0.2059 0.1274 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.5000 ( 6456 PWs) bands (ev): -4.3071 -4.3071 -4.3065 -4.3065 -3.9231 -3.9231 -3.9210 -3.9210 -0.4703 -0.4703 -0.4659 -0.4659 0.1414 0.1414 0.1472 0.1472 3.6651 3.6651 3.6743 3.6743 4.0449 4.0449 4.0595 4.0595 4.2706 4.2706 4.2822 4.2822 4.6366 4.6366 4.6547 4.6547 5.2049 5.2049 5.2385 5.2385 5.5767 5.5767 5.6125 5.6125 5.7332 5.7332 5.8196 5.8196 6.0010 6.0010 6.0324 6.0324 6.2381 6.2381 6.2788 6.2788 6.3656 6.3657 6.4163 6.4163 6.5676 6.5676 6.6199 6.6199 6.7177 6.7177 6.7603 6.7603 7.0049 7.0049 7.0357 7.0357 7.4124 7.4124 7.4344 7.4344 7.6460 7.6460 7.6711 7.6711 8.2223 8.2223 8.2917 8.2917 9.4725 9.4725 9.4917 9.4917 10.2162 10.2162 10.2564 10.2564 10.6957 10.6957 10.8264 10.8264 11.4578 11.4578 11.5199 11.5199 12.0434 12.0434 12.1290 12.1290 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 0.0000 0.0000 0.0000 0.0000 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 9.6357 ev ! total energy = -426.61427533 Ry Harris-Foulkes estimate = -426.61427517 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.64568794 Ry hartree contribution = 71.41401841 Ry xc contribution = -152.35082391 Ry ewald contribution = -331.03147961 Ry smearing contrib. (-TS) = -0.00030229 Ry convergence has been achieved in 13 iterations Writing output data file SbPdSe.save init_run : 9.31s CPU 18.99s WALL ( 1 calls) electrons : 186.89s CPU 192.31s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 5.26s WALL ( 1 calls) potinit : 0.46s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 143.91s CPU 146.05s WALL ( 14 calls) sum_band : 26.33s CPU 27.34s WALL ( 14 calls) v_of_rho : 0.59s CPU 1.09s WALL ( 14 calls) v_h : 0.03s CPU 0.04s WALL ( 14 calls) v_xc : 0.54s CPU 0.69s WALL ( 14 calls) newd : 16.95s CPU 17.05s WALL ( 14 calls) mix_rho : 0.39s CPU 1.60s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.31s WALL ( 406 calls) cegterg : 138.18s CPU 140.19s WALL ( 196 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.09s WALL ( 196 calls) addusdens : 7.12s CPU 7.14s WALL ( 14 calls) Called by *egterg: h_psi : 63.93s CPU 65.63s WALL ( 667 calls) s_psi : 12.85s CPU 12.93s WALL ( 667 calls) g_psi : 0.13s CPU 0.12s WALL ( 457 calls) cdiaghg : 37.61s CPU 37.55s WALL ( 639 calls) cegterg:over : 12.16s CPU 12.14s WALL ( 457 calls) cegterg:upda : 2.87s CPU 2.96s WALL ( 457 calls) cegterg:last : 1.70s CPU 1.74s WALL ( 196 calls) Called by h_psi: h_psi:vloc : 39.87s CPU 40.53s WALL ( 667 calls) h_psi:vnl : 23.92s CPU 24.91s WALL ( 667 calls) add_vuspsi : 9.90s CPU 10.24s WALL ( 667 calls) General routines calbec : 19.36s CPU 19.92s WALL ( 863 calls) fft : 1.10s CPU 2.07s WALL ( 428 calls) ffts : 0.05s CPU 0.15s WALL ( 112 calls) fftw : 44.74s CPU 43.92s WALL ( 242688 calls) interpolate : 0.24s CPU 0.36s WALL ( 112 calls) Parallel routines fft_scatter : 33.14s CPU 30.77s WALL ( 243228 calls) PWSCF : 3m25.99s CPU 4m 5.23s WALL This run was terminated on: 7:20:18 8Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=