Program PWSCF v.5.1.1 starts on 29Dec2015 at 7:16:35 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 106 35 10 5688 1071 168 Max 107 36 11 5696 1087 173 Sum 5089 1685 489 273209 51867 8121 bravais-lattice index = 14 lattice parameter (alat) = 11.9506 a.u. unit-cell volume = 1706.7586 (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)= 11.950627 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: 273209 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 ( 276, 100) NL pseudopotentials 0.63 Mb ( 138, 300) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5696) G-vector shells 0.01 Mb ( 1077) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 276, 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 57.9 secs per-process dynamical memory: 64.8 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 = 3.07E-04, avg # of iterations = 2.1 total cpu time spent up to now is 86.2 secs total energy = -426.58805951 Ry Harris-Foulkes estimate = -426.68537141 Ry estimated scf accuracy < 0.30517045 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 98.1 secs total energy = -426.61468153 Ry Harris-Foulkes estimate = -426.63122768 Ry estimated scf accuracy < 0.07316735 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 1.1 total cpu time spent up to now is 108.4 secs total energy = -426.61436885 Ry Harris-Foulkes estimate = -426.62075299 Ry estimated scf accuracy < 0.02788227 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 1.9 total cpu time spent up to now is 119.3 secs total energy = -426.61582882 Ry Harris-Foulkes estimate = -426.61619720 Ry estimated scf accuracy < 0.00286502 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 5.4 total cpu time spent up to now is 141.0 secs total energy = -426.61632438 Ry Harris-Foulkes estimate = -426.61658186 Ry estimated scf accuracy < 0.00049909 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-07, avg # of iterations = 2.1 total cpu time spent up to now is 154.9 secs total energy = -426.61643722 Ry Harris-Foulkes estimate = -426.61655401 Ry estimated scf accuracy < 0.00035833 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 1.1 total cpu time spent up to now is 165.0 secs total energy = -426.61644567 Ry Harris-Foulkes estimate = -426.61646595 Ry estimated scf accuracy < 0.00006023 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 179.8 secs total energy = -426.61645983 Ry Harris-Foulkes estimate = -426.61645807 Ry estimated scf accuracy < 0.00000297 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 193.8 secs total energy = -426.61646141 Ry Harris-Foulkes estimate = -426.61646072 Ry estimated scf accuracy < 0.00000109 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 206.9 secs total energy = -426.61646224 Ry Harris-Foulkes estimate = -426.61646164 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 220.9 secs total energy = -426.61646261 Ry Harris-Foulkes estimate = -426.61646228 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-11, avg # of iterations = 2.4 total cpu time spent up to now is 235.6 secs total energy = -426.61646282 Ry Harris-Foulkes estimate = -426.61646269 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 249.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -4.9500 -4.9500 -3.9374 -3.9374 -3.9371 -3.9371 -3.9371 -3.9371 0.0104 0.0104 0.0211 0.0211 0.0211 0.0211 0.3824 0.3824 3.6982 3.6982 3.6982 3.6982 3.7094 3.7094 4.5593 4.5593 4.5711 4.5711 4.5711 4.5711 4.8244 4.8244 4.8245 4.8245 4.8993 4.8993 4.9888 4.9888 4.9888 4.9888 5.4742 5.4742 5.6471 5.6471 5.6471 5.6471 5.8809 5.8809 5.8809 5.8809 6.0792 6.0792 6.1582 6.1582 6.2229 6.2229 6.2229 6.2229 6.2711 6.2711 6.2711 6.2711 6.4600 6.4600 6.4600 6.4600 6.4954 6.4954 6.8043 6.8043 6.9607 6.9607 6.9730 6.9730 6.9730 6.9730 7.9300 7.9300 8.1325 8.1325 8.1325 8.1325 8.7970 8.7970 8.7970 8.7970 8.8536 8.8536 10.4875 10.4875 11.5456 11.5456 11.5456 11.5456 11.6514 11.6514 12.5134 12.5134 12.6474 12.6474 12.6474 12.6474 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): -4.8183 -4.8182 -4.1390 -4.1386 -3.9075 -3.9057 -3.8628 -3.8612 -0.3075 -0.3006 -0.0057 0.0067 0.2145 0.2317 0.2804 0.2892 3.7004 3.7056 3.7735 3.7862 3.8463 3.8542 4.2483 4.2655 4.4454 4.4562 4.6060 4.6235 4.6508 4.6637 4.7520 4.7644 4.8429 4.8682 4.8996 4.9063 4.9933 5.0010 5.1088 5.2028 5.4949 5.5960 5.8483 5.8659 5.9614 5.9795 5.9831 6.0105 6.1104 6.1330 6.1965 6.1967 6.2258 6.2351 6.2385 6.2790 6.3762 6.3991 6.4403 6.4701 6.5415 6.5421 6.5937 6.6058 6.6494 6.6522 6.7692 6.7785 6.8936 6.8964 7.2198 7.2472 7.3964 7.4058 7.7547 7.8168 7.8932 7.9347 8.4495 8.4707 8.8805 8.8895 9.1213 9.1451 9.3823 9.4071 10.6289 10.6441 11.2004 11.2074 11.3841 11.4297 11.6947 11.7276 11.7980 11.8538 12.2111 12.2472 12.5614 12.6152 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): -4.4875 -4.4875 -4.4872 -4.4872 -3.8597 -3.8597 -3.8572 -3.8572 -0.2999 -0.2999 -0.2914 -0.2914 0.2935 0.2935 0.3069 0.3069 3.6420 3.6420 3.6476 3.6476 3.9936 3.9936 3.9952 3.9952 4.3302 4.3302 4.3474 4.3474 4.7609 4.7609 4.8255 4.8255 4.8560 4.8560 4.8888 4.8888 5.4346 5.4346 5.4443 5.4443 5.5389 5.5389 5.5701 5.5701 5.7368 5.7368 5.7762 5.7762 6.1856 6.1856 6.1961 6.1961 6.2914 6.2914 6.3125 6.3125 6.4073 6.4073 6.4165 6.4165 6.6092 6.6092 6.6170 6.6170 7.1039 7.1039 7.1078 7.1078 7.2095 7.2095 7.2490 7.2490 7.7143 7.7143 7.7357 7.7357 7.9113 7.9113 7.9640 7.9640 9.3852 9.3852 9.3864 9.3864 10.3373 10.3373 10.3911 10.3911 10.9817 10.9817 11.0109 11.0109 11.7303 11.7303 11.7485 11.7485 12.0510 12.0510 12.0689 12.0689 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 ( 6500 PWs) bands (ev): -4.6969 -4.6967 -4.1568 -4.1561 -3.9650 -3.9640 -3.8578 -3.8574 -0.4368 -0.4323 -0.1429 -0.1348 0.1785 0.1870 0.3057 0.3112 3.6594 3.6757 3.7823 3.7933 3.9266 3.9368 4.3028 4.3263 4.3302 4.3381 4.4465 4.4608 4.5301 4.5564 4.6803 4.6966 4.8549 4.9280 4.9966 5.0166 5.0955 5.1069 5.3682 5.3886 5.4290 5.5236 5.5585 5.6429 5.7931 5.8024 6.0426 6.0664 6.1438 6.1770 6.2007 6.2142 6.2355 6.3021 6.3431 6.3515 6.3843 6.4143 6.4738 6.4961 6.5581 6.6150 6.6398 6.6543 6.8660 6.9124 6.9754 7.0232 7.1925 7.2355 7.3581 7.3783 7.4505 7.4623 7.6935 7.7332 7.9574 7.9694 8.4700 8.4958 9.1051 9.1511 9.2453 9.3292 9.8695 9.9028 10.5937 10.6501 10.8629 10.8930 10.9299 10.9678 11.3866 11.5092 11.8303 11.8635 11.9192 12.0255 12.2496 12.3581 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 ( 6530 PWs) bands (ev): -4.4033 -4.4033 -4.4027 -4.4027 -3.9119 -3.9119 -3.9092 -3.9092 -0.4254 -0.4254 -0.4185 -0.4185 0.2439 0.2439 0.2512 0.2512 3.8375 3.8375 3.8578 3.8578 3.9485 3.9485 3.9654 3.9655 4.1307 4.1307 4.1411 4.1411 4.5950 4.5950 4.6195 4.6195 5.1141 5.1141 5.1489 5.1489 5.3907 5.3907 5.4350 5.4350 5.5724 5.5724 5.6504 5.6504 5.7918 5.7918 5.8053 5.8053 6.1725 6.1725 6.2105 6.2105 6.3028 6.3028 6.3662 6.3662 6.4810 6.4810 6.5128 6.5128 6.6293 6.6293 6.6483 6.6483 7.0320 7.0320 7.1089 7.1089 7.3074 7.3074 7.3458 7.3458 7.8229 7.8229 7.8506 7.8506 8.2598 8.2598 8.3449 8.3449 9.4244 9.4244 9.4594 9.4594 10.0466 10.0466 10.0895 10.0895 10.7522 10.7522 10.8058 10.8058 11.3261 11.3261 11.3756 11.3756 12.0793 12.0793 12.2185 12.2185 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 = 0.0000-0.5000-0.5000 ( 6496 PWs) bands (ev): -4.2820 -4.2820 -4.2820 -4.2820 -3.9997 -3.9997 -3.9997 -3.9997 -0.5581 -0.5581 -0.5581 -0.5581 0.2341 0.2341 0.2341 0.2341 3.7484 3.7484 3.7484 3.7484 3.7831 3.7831 3.7831 3.7831 4.3494 4.3494 4.3494 4.3494 4.4352 4.4352 4.4352 4.4352 5.3376 5.3376 5.3376 5.3376 5.5372 5.5372 5.5372 5.5372 5.8937 5.8937 5.8937 5.8937 5.9489 5.9489 5.9489 5.9489 6.1453 6.1453 6.1453 6.1453 6.1940 6.1940 6.1940 6.1940 6.6086 6.6086 6.6086 6.6086 6.7133 6.7133 6.7133 6.7133 6.9359 6.9359 6.9359 6.9359 7.0908 7.0908 7.0908 7.0908 8.0929 8.0929 8.0929 8.0929 8.3512 8.3512 8.3513 8.3513 9.9205 9.9205 9.9205 9.9205 10.0479 10.0479 10.0479 10.0479 10.4230 10.4230 10.4230 10.4230 11.0026 11.0026 11.0026 11.0026 12.2139 12.2139 12.2139 12.2139 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 ( 6493 PWs) bands (ev): -4.5860 -4.5859 -4.1447 -4.1444 -3.9977 -3.9973 -3.8802 -3.8801 -0.5209 -0.5181 -0.2637 -0.2593 0.1229 0.1279 0.2088 0.2090 3.6828 3.6834 3.7612 3.7644 3.8492 3.8701 4.2122 4.2225 4.3882 4.4066 4.4098 4.4108 4.6613 4.6715 4.6807 4.6884 4.7621 4.7649 5.0378 5.0531 5.0642 5.0667 5.4718 5.4743 5.7068 5.7209 5.8001 5.8103 6.0499 6.0654 6.0688 6.1371 6.1479 6.1582 6.2537 6.2860 6.2925 6.3291 6.3473 6.3622 6.4437 6.4508 6.5112 6.5375 6.5659 6.5875 6.7585 6.7799 6.8873 6.9014 6.9189 7.0384 7.1926 7.2373 7.2388 7.2903 7.3762 7.4013 7.8054 7.8116 8.1155 8.1778 8.1966 8.2160 9.1644 9.2058 9.6105 9.6182 10.2793 10.3197 10.4999 10.5458 10.5701 10.5943 11.0013 11.0409 11.3934 11.4144 11.4473 11.5374 11.7145 11.7614 12.0555 12.0958 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 0.2018 0.1254 0.0000 0.0000 0.0000 0.0000 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): -4.3273 -4.3273 -4.3267 -4.3267 -3.9451 -3.9451 -3.9430 -3.9430 -0.5031 -0.5031 -0.4988 -0.4988 0.1064 0.1064 0.1123 0.1123 3.6433 3.6433 3.6525 3.6525 4.0206 4.0206 4.0351 4.0351 4.2458 4.2458 4.2575 4.2575 4.6094 4.6094 4.6275 4.6275 5.1762 5.1762 5.2095 5.2095 5.5445 5.5445 5.5805 5.5805 5.7007 5.7007 5.7867 5.7867 5.9681 5.9681 5.9994 5.9994 6.2050 6.2050 6.2452 6.2452 6.3324 6.3324 6.3826 6.3826 6.5339 6.5339 6.5864 6.5864 6.6828 6.6828 6.7250 6.7250 6.9697 6.9697 7.0009 7.0009 7.3744 7.3744 7.3965 7.3965 7.6092 7.6092 7.6342 7.6342 8.1812 8.1812 8.2505 8.2505 9.4273 9.4273 9.4466 9.4466 10.1701 10.1701 10.2103 10.2103 10.6474 10.6474 10.7780 10.7780 11.4126 11.4126 11.4751 11.4751 11.9827 11.9827 12.0672 12.0672 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): -4.2170 -4.2170 -4.2170 -4.2170 -4.0115 -4.0115 -4.0115 -4.0115 -0.5700 -0.5700 -0.5700 -0.5700 -0.0293 -0.0293 -0.0284 -0.0284 3.7371 3.7371 3.7379 3.7379 3.7681 3.7681 3.7705 3.7705 4.4427 4.4427 4.4585 4.4585 4.4789 4.4789 4.4944 4.4944 5.4579 5.4579 5.5212 5.5212 5.5365 5.5365 5.5606 5.5606 5.9722 5.9722 6.0399 6.0399 6.0496 6.0496 6.0886 6.0886 6.2623 6.2623 6.3141 6.3141 6.3323 6.3323 6.3467 6.3467 6.5187 6.5187 6.5207 6.5207 6.6560 6.6560 6.6682 6.6682 7.0627 7.0627 7.0713 7.0713 7.1581 7.1581 7.1863 7.1863 8.0524 8.0524 8.0811 8.0811 8.1795 8.1795 8.2075 8.2075 9.3084 9.3084 9.3318 9.3318 9.5902 9.5902 9.6233 9.6233 10.9887 10.9887 11.0776 11.0776 11.0932 11.0932 11.2064 11.2064 12.1541 12.1541 12.2473 12.2473 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 0.5289 0.5289 0.0896 0.0896 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): -4.0873 -4.0873 -4.0873 -4.0873 -4.0873 -4.0873 -4.0873 -4.0873 -0.4278 -0.4278 -0.4278 -0.4278 -0.4278 -0.4278 -0.4271 -0.4271 3.7197 3.7197 3.7338 3.7338 3.7338 3.7338 3.7338 3.7338 4.5516 4.5516 4.5720 4.5720 4.5720 4.5720 4.5720 4.5720 5.5957 5.5957 5.6862 5.6862 5.6862 5.6862 5.6862 5.6862 6.0263 6.0263 6.0263 6.0263 6.0263 6.0263 6.1720 6.1720 6.1770 6.1770 6.2622 6.2622 6.2622 6.2622 6.2622 6.2622 6.4601 6.4601 6.5185 6.5185 6.5185 6.5185 6.5185 6.5185 7.6506 7.6506 7.6506 7.6506 7.6506 7.6506 7.9024 7.9024 8.0803 8.0803 8.1499 8.1499 8.1499 8.1499 8.1499 8.1499 8.7717 8.7717 8.7828 8.7828 8.7828 8.7828 8.7828 8.7828 11.1104 11.1104 11.1104 11.1104 11.1104 11.1104 11.2485 11.2485 12.0863 12.0864 12.1643 12.1643 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 ( 6500 PWs) bands (ev): -4.6969 -4.6967 -4.1568 -4.1561 -3.9650 -3.9640 -3.8578 -3.8574 -0.4368 -0.4323 -0.1429 -0.1348 0.1785 0.1869 0.3057 0.3112 3.6594 3.6757 3.7823 3.7933 3.9266 3.9368 4.3028 4.3263 4.3302 4.3381 4.4465 4.4608 4.5301 4.5564 4.6803 4.6966 4.8549 4.9280 4.9966 5.0166 5.0955 5.1069 5.3682 5.3886 5.4290 5.5236 5.5585 5.6429 5.7931 5.8024 6.0426 6.0664 6.1438 6.1770 6.2007 6.2142 6.2355 6.3021 6.3431 6.3515 6.3843 6.4143 6.4738 6.4961 6.5581 6.6150 6.6398 6.6543 6.8660 6.9124 6.9754 7.0232 7.1925 7.2355 7.3581 7.3783 7.4505 7.4623 7.6935 7.7332 7.9574 7.9694 8.4700 8.4958 9.1051 9.1511 9.2453 9.3292 9.8694 9.9028 10.5937 10.6501 10.8629 10.8930 10.9299 10.9678 11.3866 11.5092 11.8303 11.8635 11.9192 12.0255 12.2496 12.3581 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 ( 6530 PWs) bands (ev): -4.4034 -4.4034 -4.4029 -4.4029 -3.9112 -3.9112 -3.9092 -3.9092 -0.4387 -0.4387 -0.4332 -0.4332 0.2675 0.2675 0.2783 0.2783 3.5479 3.5479 3.5557 3.5557 4.0358 4.0358 4.0502 4.0502 4.3789 4.3789 4.4347 4.4347 4.5856 4.5856 4.6148 4.6148 5.1706 5.1706 5.2225 5.2225 5.3851 5.3851 5.4572 5.4572 5.5988 5.5988 5.6341 5.6341 5.7022 5.7022 5.7496 5.7496 6.0619 6.0619 6.1361 6.1361 6.3052 6.3052 6.3781 6.3781 6.4748 6.4748 6.5683 6.5683 6.6434 6.6434 6.6965 6.6965 7.0564 7.0564 7.1126 7.1126 7.3304 7.3304 7.3788 7.3788 7.6570 7.6570 7.6913 7.6913 8.1591 8.1591 8.2196 8.2196 9.4914 9.4914 9.5109 9.5109 10.2920 10.2920 10.3605 10.3605 10.8803 10.8803 10.9780 10.9780 11.3634 11.3634 11.4422 11.4422 11.9710 11.9710 12.0968 12.0968 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 0.9994 0.9994 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 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 ( 6493 PWs) bands (ev): -4.5860 -4.5859 -4.1447 -4.1444 -3.9976 -3.9973 -3.8802 -3.8801 -0.5209 -0.5181 -0.2637 -0.2593 0.1229 0.1279 0.2088 0.2090 3.6828 3.6834 3.7612 3.7644 3.8492 3.8701 4.2122 4.2225 4.3882 4.4066 4.4098 4.4108 4.6613 4.6715 4.6807 4.6884 4.7621 4.7649 5.0378 5.0531 5.0642 5.0667 5.4718 5.4743 5.7068 5.7209 5.8001 5.8103 6.0499 6.0654 6.0688 6.1371 6.1479 6.1582 6.2537 6.2860 6.2925 6.3291 6.3473 6.3622 6.4437 6.4508 6.5112 6.5375 6.5659 6.5875 6.7585 6.7799 6.8873 6.9014 6.9189 7.0384 7.1926 7.2373 7.2388 7.2903 7.3762 7.4013 7.8054 7.8116 8.1155 8.1778 8.1966 8.2160 9.1644 9.2058 9.6105 9.6182 10.2793 10.3197 10.4999 10.5458 10.5701 10.5943 11.0013 11.0409 11.3934 11.4144 11.4473 11.5374 11.7145 11.7614 12.0555 12.0958 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 0.2018 0.1255 0.0000 0.0000 0.0000 0.0000 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): -4.3273 -4.3273 -4.3267 -4.3267 -3.9451 -3.9451 -3.9430 -3.9430 -0.5031 -0.5031 -0.4988 -0.4988 0.1064 0.1064 0.1123 0.1123 3.6433 3.6433 3.6525 3.6525 4.0206 4.0206 4.0351 4.0351 4.2458 4.2458 4.2575 4.2575 4.6094 4.6094 4.6275 4.6275 5.1762 5.1762 5.2095 5.2095 5.5445 5.5445 5.5805 5.5805 5.7007 5.7007 5.7867 5.7867 5.9681 5.9681 5.9994 5.9994 6.2050 6.2050 6.2452 6.2452 6.3324 6.3324 6.3826 6.3826 6.5339 6.5339 6.5864 6.5864 6.6828 6.6828 6.7250 6.7250 6.9697 6.9697 7.0009 7.0009 7.3744 7.3744 7.3965 7.3965 7.6092 7.6092 7.6342 7.6342 8.1812 8.1812 8.2505 8.2505 9.4273 9.4273 9.4466 9.4466 10.1701 10.1701 10.2103 10.2103 10.6474 10.6474 10.7780 10.7780 11.4126 11.4126 11.4751 11.4751 11.9827 11.9827 12.0672 12.0672 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 9.5918 ev ! total energy = -426.61646299 Ry Harris-Foulkes estimate = -426.61646283 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.10662865 Ry hartree contribution = 71.53071074 Ry xc contribution = -152.32536452 Ry ewald contribution = -330.71487964 Ry smearing contrib. (-TS) = -0.00030092 Ry convergence has been achieved in 13 iterations Writing output data file SbPdSe.save init_run : 9.03s CPU 26.29s WALL ( 1 calls) electrons : 186.33s CPU 191.63s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 5.19s WALL ( 1 calls) potinit : 0.57s CPU 2.83s WALL ( 1 calls) Called by electrons: c_bands : 143.20s CPU 145.39s WALL ( 14 calls) sum_band : 26.40s CPU 27.17s WALL ( 14 calls) v_of_rho : 0.41s CPU 1.59s WALL ( 14 calls) v_h : 0.03s CPU 0.15s WALL ( 14 calls) v_xc : 0.37s CPU 0.96s WALL ( 14 calls) newd : 16.89s CPU 17.34s WALL ( 14 calls) mix_rho : 0.41s CPU 1.56s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.30s WALL ( 406 calls) cegterg : 137.52s CPU 139.32s WALL ( 196 calls) Called by sum_band: sum_band:bec : 3.01s CPU 3.10s WALL ( 196 calls) addusdens : 7.11s CPU 7.11s WALL ( 14 calls) Called by *egterg: h_psi : 64.19s CPU 65.62s WALL ( 653 calls) s_psi : 13.20s CPU 13.39s WALL ( 653 calls) g_psi : 0.13s CPU 0.12s WALL ( 443 calls) cdiaghg : 36.92s CPU 36.96s WALL ( 625 calls) cegterg:over : 11.86s CPU 11.87s WALL ( 443 calls) cegterg:upda : 2.93s CPU 3.00s WALL ( 443 calls) cegterg:last : 1.71s CPU 1.74s WALL ( 196 calls) Called by h_psi: h_psi:vloc : 39.86s CPU 40.46s WALL ( 653 calls) h_psi:vnl : 24.20s CPU 24.99s WALL ( 653 calls) add_vuspsi : 10.17s CPU 10.50s WALL ( 653 calls) General routines calbec : 19.40s CPU 19.74s WALL ( 849 calls) fft : 1.43s CPU 2.69s WALL ( 428 calls) ffts : 0.04s CPU 0.22s WALL ( 112 calls) fftw : 44.57s CPU 43.53s WALL ( 246620 calls) interpolate : 0.37s CPU 0.58s WALL ( 112 calls) Parallel routines fft_scatter : 33.37s CPU 30.59s WALL ( 247160 calls) PWSCF : 3m23.42s CPU 4m22.19s WALL This run was terminated on: 7:20:54 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=