Program PWSCF v.5.1.1 starts on 12Nov2015 at 0: 3:19 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 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 97 80 22 3123 2346 344 Max 98 81 23 3125 2361 347 Sum 4675 3853 1069 149947 112917 16571 bravais-lattice index = 14 lattice parameter (alat) = 14.4294 a.u. unit-cell volume = 1523.0457 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 14.429381 celldm(2)= 1.000000 celldm(3)= 0.585382 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 0.585382 ) 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 1.708287 ) PseudoPot. # 1 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Na 9.00 22.98980 Na( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2847145), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5694289), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8541434), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2847145), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5694289), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8541434), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2847145), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5694289), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8541434), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2847145), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5694289), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8541434), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 149947 G-vectors FFT dimensions: ( 90, 90, 50) Smooth grid: 112917 G-vectors FFT dimensions: ( 75, 75, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 604, 86) NL pseudopotentials 1.13 Mb ( 302, 246) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3125) G-vector shells 0.01 Mb ( 1543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 604, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.65 Mb ( 246, 2, 86) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 71.95785, renormalised to 72.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 72.8 secs per-process dynamical memory: 72.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.46E-04, avg # of iterations = 2.7 total cpu time spent up to now is 113.7 secs total energy = -545.19238012 Ry Harris-Foulkes estimate = -545.42365802 Ry estimated scf accuracy < 0.62204998 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.64E-04, avg # of iterations = 2.5 total cpu time spent up to now is 130.1 secs total energy = -545.25768163 Ry Harris-Foulkes estimate = -545.26733120 Ry estimated scf accuracy < 0.05497707 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-05, avg # of iterations = 6.2 total cpu time spent up to now is 156.3 secs total energy = -545.26441645 Ry Harris-Foulkes estimate = -545.26481113 Ry estimated scf accuracy < 0.01356664 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 2.6 total cpu time spent up to now is 174.1 secs total energy = -545.26523103 Ry Harris-Foulkes estimate = -545.26512716 Ry estimated scf accuracy < 0.00084368 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.17E-06, avg # of iterations = 6.8 total cpu time spent up to now is 199.3 secs total energy = -545.26524214 Ry Harris-Foulkes estimate = -545.26530640 Ry estimated scf accuracy < 0.00018215 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 3.3 total cpu time spent up to now is 219.0 secs total energy = -545.26528126 Ry Harris-Foulkes estimate = -545.26532655 Ry estimated scf accuracy < 0.00010561 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 2.1 total cpu time spent up to now is 234.3 secs total energy = -545.26529395 Ry Harris-Foulkes estimate = -545.26529570 Ry estimated scf accuracy < 0.00000481 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.69E-09, avg # of iterations = 3.1 total cpu time spent up to now is 253.1 secs total energy = -545.26529572 Ry Harris-Foulkes estimate = -545.26529533 Ry estimated scf accuracy < 0.00000047 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.48E-10, avg # of iterations = 2.4 total cpu time spent up to now is 270.0 secs total energy = -545.26529583 Ry Harris-Foulkes estimate = -545.26529580 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 287.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14081 PWs) bands (ev): -45.3670 -45.3670 -45.3630 -45.3630 -45.3630 -45.3630 -28.7804 -28.7804 -28.7608 -28.7608 -28.7608 -28.7608 -17.4404 -17.4404 -17.4398 -17.4398 -17.4259 -17.4259 -17.2745 -17.2745 -17.2685 -17.2685 -17.2658 -17.2658 -17.2546 -17.2546 -17.2387 -17.2387 -17.2226 -17.2226 -11.6401 -11.6401 -11.6333 -11.6333 -11.5495 -11.5495 -10.5792 -10.5792 -10.5690 -10.5690 -10.4636 -10.4636 -10.4213 -10.4213 -10.3766 -10.3766 -10.3361 -10.3361 -2.6913 -2.6913 -2.2045 -2.2045 -1.8559 -1.8559 4.0603 4.0603 4.0719 4.0719 4.4771 4.4771 4.4967 4.4967 5.2236 5.2236 5.8279 5.8279 5.8338 5.8338 5.8574 5.8574 6.0751 6.0751 7.3851 7.3851 7.5724 7.5724 8.4006 8.4006 8.4152 8.4152 9.2656 9.2656 9.2793 9.2794 9.9255 9.9255 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 0.0000 0.0000 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 0.2847 ( 14110 PWs) bands (ev): -45.3670 -45.3670 -45.3629 -45.3629 -45.3629 -45.3629 -28.7796 -28.7796 -28.7601 -28.7601 -28.7601 -28.7601 -17.4409 -17.4407 -17.4400 -17.4400 -17.4263 -17.4263 -17.2749 -17.2749 -17.2686 -17.2686 -17.2668 -17.2664 -17.2549 -17.2549 -17.2390 -17.2390 -17.2226 -17.2225 -11.6413 -11.6413 -11.6363 -11.6351 -11.5568 -11.5568 -10.5741 -10.5741 -10.5699 -10.5699 -10.4747 -10.4729 -10.4348 -10.4348 -10.3924 -10.3924 -10.3384 -10.3383 -2.5712 -2.5712 -2.1526 -2.1526 -1.9080 -1.9080 4.2519 4.2538 4.2538 4.2734 4.5584 4.5743 4.5777 4.5777 5.0862 5.0862 5.1833 5.1833 5.2581 5.2581 5.6896 5.6896 5.7175 5.7180 8.0085 8.0085 8.3307 8.3310 8.3310 8.3518 8.3595 8.3595 9.0709 9.0867 9.0927 9.0927 9.9380 9.9534 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 0.0000 0.0000 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 0.5694 ( 14116 PWs) bands (ev): -45.3670 -45.3670 -45.3629 -45.3629 -45.3629 -45.3629 -28.7781 -28.7781 -28.7587 -28.7587 -28.7587 -28.7587 -17.4417 -17.4414 -17.4404 -17.4404 -17.4271 -17.4271 -17.2757 -17.2757 -17.2690 -17.2690 -17.2683 -17.2678 -17.2555 -17.2555 -17.2396 -17.2396 -17.2226 -17.2225 -11.6443 -11.6443 -11.6415 -11.6402 -11.5721 -11.5721 -10.5753 -10.5753 -10.5637 -10.5637 -10.4965 -10.4947 -10.4605 -10.4605 -10.4192 -10.4192 -10.3409 -10.3407 -2.3095 -2.3095 -2.0460 -2.0460 -2.0106 -2.0106 4.0495 4.0495 4.4279 4.4279 4.5348 4.5478 4.5478 4.5688 4.9050 4.9129 4.9129 4.9440 5.1187 5.1187 5.4432 5.4432 5.4617 5.4735 8.0740 8.0847 8.0847 8.0995 8.7210 8.7210 8.7781 8.7781 8.7841 8.7893 9.5071 9.5072 9.5585 9.5992 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 0.0000 0.0000 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 0.0000-0.8541 ( 14146 PWs) bands (ev): -45.3670 -45.3670 -45.3629 -45.3629 -45.3629 -45.3629 -28.7774 -28.7774 -28.7580 -28.7580 -28.7580 -28.7580 -17.4420 -17.4420 -17.4407 -17.4407 -17.4275 -17.4275 -17.2761 -17.2761 -17.2693 -17.2693 -17.2688 -17.2688 -17.2557 -17.2557 -17.2399 -17.2399 -17.2225 -17.2225 -11.6460 -11.6460 -11.6436 -11.6436 -11.5802 -11.5802 -10.5795 -10.5795 -10.5589 -10.5589 -10.5068 -10.5068 -10.4725 -10.4725 -10.4299 -10.4299 -10.3412 -10.3412 -2.1613 -2.1613 -2.0615 -2.0615 -1.9947 -1.9947 3.6365 3.6365 4.1003 4.1003 4.6300 4.6300 4.6470 4.6470 5.0918 5.0918 5.1664 5.1664 5.1718 5.1718 5.3940 5.3940 5.4175 5.4175 7.8573 7.8573 7.8587 7.8587 8.5481 8.5481 8.5621 8.5621 9.0885 9.0885 9.4813 9.4814 9.5352 9.5352 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 0.0000 0.0000 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 ( 14073 PWs) bands (ev): -45.3670 -45.3670 -45.3629 -45.3629 -45.3629 -45.3629 -28.7779 -28.7779 -28.7633 -28.7633 -28.7608 -28.7608 -17.4406 -17.4406 -17.4396 -17.4396 -17.4260 -17.4260 -17.2746 -17.2746 -17.2682 -17.2682 -17.2659 -17.2659 -17.2543 -17.2543 -17.2388 -17.2388 -17.2227 -17.2227 -11.6362 -11.6352 -11.6250 -11.6238 -11.5605 -11.5603 -10.5736 -10.5693 -10.5565 -10.5499 -10.4690 -10.4658 -10.4241 -10.4238 -10.3842 -10.3823 -10.3539 -10.3515 -2.5830 -2.5821 -2.2241 -2.2216 -1.9456 -1.9440 3.7650 3.7742 3.9254 3.9346 4.7488 4.7567 4.9108 4.9202 5.2574 5.2685 5.3058 5.3080 5.7801 5.7913 5.8141 5.8145 5.9335 5.9343 7.6894 7.6899 8.1568 8.1612 8.4085 8.4136 8.6782 8.6831 9.4615 9.4639 9.4959 9.5007 9.6031 9.6074 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 0.0000 0.0000 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 0.2847 ( 14105 PWs) bands (ev): -45.3670 -45.3670 -45.3630 -45.3630 -45.3629 -45.3629 -28.7771 -28.7771 -28.7626 -28.7626 -28.7601 -28.7601 -17.4410 -17.4408 -17.4399 -17.4397 -17.4265 -17.4264 -17.2751 -17.2749 -17.2684 -17.2683 -17.2667 -17.2666 -17.2547 -17.2547 -17.2392 -17.2391 -17.2228 -17.2227 -11.6381 -11.6370 -11.6277 -11.6262 -11.5670 -11.5667 -10.5723 -10.5650 -10.5575 -10.5474 -10.4775 -10.4739 -10.4388 -10.4384 -10.3986 -10.3962 -10.3579 -10.3554 -2.4809 -2.4798 -2.1710 -2.1688 -1.9714 -1.9696 3.9328 3.9480 4.0453 4.0599 4.7285 4.7314 4.9302 4.9385 4.9794 4.9948 5.2039 5.2084 5.2368 5.2438 5.6553 5.6755 5.6901 5.7170 8.1731 8.1772 8.3164 8.3181 8.5765 8.5841 8.7757 8.7883 8.9976 9.0069 9.2896 9.2982 9.7199 9.7384 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 0.0000 0.0000 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 0.5694 ( 14105 PWs) bands (ev): -45.3669 -45.3669 -45.3629 -45.3629 -45.3629 -45.3629 -28.7756 -28.7756 -28.7611 -28.7611 -28.7587 -28.7587 -17.4416 -17.4415 -17.4402 -17.4402 -17.4274 -17.4274 -17.2759 -17.2757 -17.2689 -17.2687 -17.2680 -17.2678 -17.2552 -17.2552 -17.2398 -17.2396 -17.2228 -17.2228 -11.6422 -11.6411 -11.6331 -11.6317 -11.5805 -11.5802 -10.5731 -10.5646 -10.5551 -10.5418 -10.4962 -10.4917 -10.4673 -10.4668 -10.4228 -10.4196 -10.3623 -10.3599 -2.2625 -2.2615 -2.0604 -2.0585 -2.0252 -2.0230 4.0266 4.0279 4.0980 4.0991 4.4049 4.4131 4.5916 4.6034 4.9632 4.9692 5.1408 5.1469 5.1659 5.1750 5.4231 5.4410 5.4856 5.5045 8.1373 8.1429 8.3802 8.3986 8.6179 8.6234 8.7299 8.7360 8.8487 8.8587 9.4117 9.4317 9.7682 9.7781 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 0.0000 0.0000 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 0.2887-0.8541 ( 14118 PWs) bands (ev): -45.3669 -45.3669 -45.3629 -45.3629 -45.3629 -45.3629 -28.7749 -28.7749 -28.7604 -28.7604 -28.7580 -28.7580 -17.4419 -17.4418 -17.4404 -17.4404 -17.4279 -17.4279 -17.2763 -17.2763 -17.2692 -17.2690 -17.2686 -17.2684 -17.2554 -17.2554 -17.2400 -17.2400 -17.2228 -17.2228 -11.6444 -11.6435 -11.6359 -11.6348 -11.5876 -11.5874 -10.5757 -10.5689 -10.5521 -10.5393 -10.5056 -10.5006 -10.4810 -10.4806 -10.4324 -10.4287 -10.3632 -10.3609 -2.1425 -2.1424 -2.0530 -2.0529 -2.0024 -2.0024 3.7136 3.7148 3.8706 3.8711 4.6948 4.7067 4.7906 4.8034 4.8600 4.8753 5.0554 5.0688 5.1084 5.1089 5.4317 5.4378 5.4527 5.4545 8.0507 8.0569 8.2784 8.3015 8.4621 8.4625 8.5404 8.5414 8.9104 8.9235 9.4221 9.4328 10.0531 10.0550 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 0.0000 0.0000 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 ( 14078 PWs) bands (ev): -45.3670 -45.3670 -45.3630 -45.3630 -45.3629 -45.3629 -28.7738 -28.7738 -28.7673 -28.7673 -28.7608 -28.7608 -17.4407 -17.4407 -17.4394 -17.4394 -17.4260 -17.4260 -17.2747 -17.2747 -17.2680 -17.2680 -17.2661 -17.2661 -17.2541 -17.2541 -17.2389 -17.2389 -17.2229 -17.2229 -11.6338 -11.6338 -11.6044 -11.6044 -11.5799 -11.5799 -10.5678 -10.5678 -10.5167 -10.5167 -10.4892 -10.4892 -10.4199 -10.4199 -10.4005 -10.4005 -10.3640 -10.3640 -2.3782 -2.3782 -2.3094 -2.3094 -2.0616 -2.0616 3.6049 3.6049 4.1082 4.1082 4.2775 4.2775 5.2000 5.2000 5.4146 5.4146 5.4548 5.4548 5.7029 5.7029 5.7385 5.7385 5.8173 5.8173 8.0221 8.0221 8.0998 8.0998 8.3160 8.3160 9.3428 9.3428 9.3952 9.3952 9.6699 9.6699 9.8267 9.8267 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 0.0000 0.0000 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 0.2847 ( 14102 PWs) bands (ev): -45.3670 -45.3670 -45.3630 -45.3630 -45.3629 -45.3629 -28.7731 -28.7731 -28.7666 -28.7666 -28.7601 -28.7601 -17.4410 -17.4410 -17.4397 -17.4395 -17.4266 -17.4265 -17.2753 -17.2749 -17.2682 -17.2681 -17.2668 -17.2666 -17.2544 -17.2544 -17.2394 -17.2391 -17.2230 -17.2229 -11.6362 -11.6357 -11.6090 -11.6071 -11.5854 -11.5841 -10.5674 -10.5640 -10.5202 -10.5143 -10.4947 -10.4921 -10.4355 -10.4342 -10.4121 -10.4120 -10.3727 -10.3713 -2.3213 -2.3202 -2.2390 -2.2366 -2.0537 -2.0494 3.7667 3.7777 4.1313 4.1327 4.2358 4.2466 5.1477 5.1734 5.1823 5.1870 5.2030 5.2083 5.4810 5.4841 5.4973 5.5019 5.7240 5.7495 8.1919 8.2017 8.4276 8.4320 8.5112 8.5141 9.1005 9.1072 9.2322 9.2388 9.5357 9.5497 9.8088 9.8117 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 0.0000 0.0000 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 0.5694 ( 14108 PWs) bands (ev): -45.3669 -45.3669 -45.3629 -45.3629 -45.3629 -45.3629 -28.7716 -28.7716 -28.7652 -28.7652 -28.7587 -28.7587 -17.4415 -17.4415 -17.4400 -17.4399 -17.4277 -17.4277 -17.2762 -17.2758 -17.2687 -17.2685 -17.2679 -17.2678 -17.2549 -17.2549 -17.2400 -17.2397 -17.2231 -17.2230 -11.6409 -11.6402 -11.6167 -11.6149 -11.5959 -11.5945 -10.5657 -10.5620 -10.5277 -10.5185 -10.5051 -10.5006 -10.4644 -10.4616 -10.4306 -10.4301 -10.3837 -10.3825 -2.1969 -2.1949 -2.0922 -2.0897 -2.0405 -2.0354 3.9134 3.9141 3.9900 3.9900 4.2634 4.2646 4.7130 4.7214 4.9263 4.9438 5.1804 5.1812 5.3060 5.3107 5.3622 5.3627 5.5523 5.5653 8.1486 8.1505 8.5332 8.5362 8.8489 8.8630 8.9405 8.9667 9.0927 9.0997 9.2863 9.2995 9.3262 9.3418 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 0.0000 0.0000 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 = 0.0000-0.5774-0.8541 ( 14152 PWs) bands (ev): -45.3669 -45.3669 -45.3629 -45.3629 -45.3629 -45.3629 -28.7708 -28.7708 -28.7645 -28.7645 -28.7580 -28.7580 -17.4417 -17.4417 -17.4402 -17.4402 -17.4284 -17.4284 -17.2765 -17.2765 -17.2690 -17.2690 -17.2683 -17.2683 -17.2552 -17.2552 -17.2402 -17.2402 -17.2232 -17.2232 -11.6430 -11.6430 -11.6199 -11.6199 -11.6008 -11.6008 -10.5648 -10.5648 -10.5297 -10.5297 -10.5070 -10.5070 -10.4755 -10.4755 -10.4366 -10.4366 -10.3865 -10.3865 -2.1236 -2.1236 -2.0391 -2.0391 -2.0153 -2.0153 3.7206 3.7206 3.8291 3.8291 4.4936 4.4936 4.7407 4.7407 4.9910 4.9910 5.0440 5.0440 5.2225 5.2225 5.2638 5.2638 5.4846 5.4846 8.0514 8.0514 8.4609 8.4609 8.7381 8.7381 8.9261 8.9261 9.0434 9.0434 9.3326 9.3326 9.5193 9.5193 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 0.0000 0.0000 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 ( 14073 PWs) bands (ev): -45.3670 -45.3670 -45.3629 -45.3629 -45.3629 -45.3629 -28.7738 -28.7738 -28.7673 -28.7673 -28.7608 -28.7608 -17.4407 -17.4407 -17.4394 -17.4394 -17.4260 -17.4260 -17.2747 -17.2747 -17.2680 -17.2680 -17.2661 -17.2661 -17.2541 -17.2541 -17.2389 -17.2389 -17.2229 -17.2229 -11.6323 -11.6323 -11.6072 -11.6072 -11.5787 -11.5787 -10.5644 -10.5644 -10.5262 -10.5262 -10.4835 -10.4835 -10.4200 -10.4200 -10.3977 -10.3977 -10.3662 -10.3662 -2.4155 -2.4155 -2.2464 -2.2464 -2.0876 -2.0876 3.7655 3.7655 3.8703 3.8703 4.2932 4.2932 5.2977 5.2977 5.3587 5.3587 5.4497 5.4497 5.7072 5.7072 5.7894 5.7894 5.8204 5.8204 7.9833 7.9833 8.2348 8.2348 8.2449 8.2449 9.1052 9.1052 9.3694 9.3694 9.6453 9.6453 9.9192 9.9193 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 0.0000 0.0000 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 0.2847 ( 14081 PWs) bands (ev): -45.3670 -45.3670 -45.3629 -45.3629 -45.3629 -45.3629 -28.7731 -28.7731 -28.7666 -28.7666 -28.7602 -28.7602 -17.4410 -17.4409 -17.4396 -17.4395 -17.4265 -17.4265 -17.2752 -17.2750 -17.2682 -17.2681 -17.2667 -17.2666 -17.2544 -17.2544 -17.2393 -17.2391 -17.2230 -17.2229 -11.6347 -11.6343 -11.6110 -11.6101 -11.5841 -11.5833 -10.5641 -10.5600 -10.5279 -10.5275 -10.4874 -10.4867 -10.4350 -10.4345 -10.4096 -10.4096 -10.3742 -10.3739 -2.3466 -2.3450 -2.1912 -2.1908 -2.0742 -2.0727 3.8867 3.8887 3.9615 3.9647 4.2676 4.2703 5.1296 5.1428 5.1790 5.1842 5.3005 5.3078 5.3639 5.3836 5.5792 5.5853 5.7141 5.7231 8.3132 8.3257 8.3666 8.3696 8.4406 8.4447 9.2447 9.2460 9.3416 9.3467 9.5932 9.5945 9.6615 9.6643 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 0.0000 0.0000 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 0.5694 ( 14117 PWs) bands (ev): -45.3669 -45.3669 -45.3629 -45.3629 -45.3629 -45.3629 -28.7716 -28.7716 -28.7651 -28.7651 -28.7588 -28.7588 -17.4415 -17.4414 -17.4400 -17.4400 -17.4277 -17.4277 -17.2761 -17.2759 -17.2686 -17.2686 -17.2679 -17.2678 -17.2549 -17.2549 -17.2400 -17.2398 -17.2231 -17.2230 -11.6396 -11.6392 -11.6181 -11.6174 -11.5948 -11.5940 -10.5621 -10.5576 -10.5345 -10.5334 -10.4977 -10.4962 -10.4634 -10.4617 -10.4281 -10.4279 -10.3850 -10.3848 -2.2012 -2.1996 -2.0757 -2.0754 -2.0497 -2.0482 3.9003 3.9055 4.0354 4.0405 4.1939 4.1972 4.7958 4.8042 4.9633 4.9635 5.1279 5.1363 5.2258 5.2378 5.3767 5.3773 5.5640 5.5711 8.3460 8.3481 8.5219 8.5271 8.6768 8.6808 8.9588 8.9598 9.0607 9.0620 9.3862 9.3932 9.4936 9.4965 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 0.0000 0.0000 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 0.4330-0.8541 ( 14114 PWs) bands (ev): -45.3669 -45.3669 -45.3629 -45.3629 -45.3629 -45.3629 -28.7709 -28.7709 -28.7644 -28.7644 -28.7581 -28.7581 -17.4417 -17.4417 -17.4402 -17.4402 -17.4283 -17.4283 -17.2764 -17.2764 -17.2689 -17.2689 -17.2684 -17.2684 -17.2552 -17.2552 -17.2402 -17.2402 -17.2231 -17.2231 -11.6420 -11.6420 -11.6216 -11.6216 -11.6001 -11.6001 -10.5610 -10.5610 -10.5385 -10.5385 -10.5034 -10.5034 -10.4749 -10.4749 -10.4341 -10.4341 -10.3882 -10.3882 -2.1237 -2.1237 -2.0387 -2.0387 -2.0157 -2.0157 3.7135 3.7135 3.8767 3.8767 4.3684 4.3684 4.8766 4.8766 5.0037 5.0037 5.0309 5.0309 5.0922 5.0922 5.3186 5.3186 5.5025 5.5025 8.1741 8.1741 8.6167 8.6167 8.6285 8.6285 8.6971 8.6971 9.0496 9.0496 9.3703 9.3703 9.6110 9.6110 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 0.0000 0.0000 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 6.6149 ev ! total energy = -545.26529584 Ry Harris-Foulkes estimate = -545.26529583 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -285.36185125 Ry hartree contribution = 164.56477808 Ry xc contribution = -112.86516939 Ry ewald contribution = -311.60305327 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaSrP.save init_run : 10.53s CPU 27.62s WALL ( 1 calls) electrons : 210.30s CPU 215.47s WALL ( 1 calls) Called by init_run: wfcinit : 5.43s CPU 6.70s WALL ( 1 calls) potinit : 0.72s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 175.08s CPU 177.16s WALL ( 11 calls) sum_band : 27.47s CPU 28.21s WALL ( 11 calls) v_of_rho : 0.66s CPU 1.77s WALL ( 11 calls) v_h : 0.08s CPU 0.10s WALL ( 11 calls) v_xc : 0.57s CPU 0.99s WALL ( 11 calls) newd : 7.14s CPU 7.82s WALL ( 11 calls) mix_rho : 0.46s CPU 1.80s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.54s WALL ( 368 calls) cegterg : 166.25s CPU 167.88s WALL ( 176 calls) Called by sum_band: sum_band:bec : 2.09s CPU 2.13s WALL ( 176 calls) addusdens : 2.89s CPU 2.96s WALL ( 11 calls) Called by *egterg: h_psi : 91.93s CPU 93.22s WALL ( 847 calls) s_psi : 11.91s CPU 11.93s WALL ( 847 calls) g_psi : 0.21s CPU 0.22s WALL ( 655 calls) cdiaghg : 37.55s CPU 37.94s WALL ( 815 calls) cegterg:over : 11.70s CPU 11.54s WALL ( 655 calls) cegterg:upda : 4.79s CPU 4.95s WALL ( 655 calls) cegterg:last : 2.36s CPU 2.40s WALL ( 176 calls) Called by h_psi: h_psi:vloc : 68.55s CPU 68.96s WALL ( 847 calls) h_psi:vnl : 23.11s CPU 23.94s WALL ( 847 calls) add_vuspsi : 10.01s CPU 10.30s WALL ( 847 calls) General routines calbec : 18.02s CPU 18.43s WALL ( 1023 calls) fft : 0.87s CPU 2.50s WALL ( 335 calls) ffts : 0.06s CPU 0.08s WALL ( 88 calls) fftw : 78.30s CPU 77.03s WALL ( 185520 calls) interpolate : 0.25s CPU 0.29s WALL ( 88 calls) Parallel routines fft_scatter : 48.62s CPU 46.14s WALL ( 185943 calls) PWSCF : 3m51.37s CPU 5m 2.62s WALL This run was terminated on: 0: 8:19 12Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=