Program PWSCF v.5.1.1 starts on 11Nov2015 at 14:58:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 104 86 24 3532 2654 385 Max 105 87 26 3535 2662 388 Sum 5005 4153 1159 169611 127607 18547 bravais-lattice index = 14 lattice parameter (alat) = 15.0044 a.u. unit-cell volume = 1722.8309 (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)= 15.004424 celldm(2)= 1.000000 celldm(3)= 0.588917 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 0.588917 ) 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 1.698033 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 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 Ba 10.00 137.32700 Ba( 1.00) Na 9.00 22.98980 Na( 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 0.2830054), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5660108), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8490163), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2830054), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5660108), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8490163), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2830054), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5660108), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8490163), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2830054), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5660108), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8490163), 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: 169611 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 127607 G-vectors FFT dimensions: ( 80, 80, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 668, 86) NL pseudopotentials 1.27 Mb ( 334, 249) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3534) G-vector shells 0.01 Mb ( 1718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.51 Mb ( 668, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.65 Mb ( 249, 2, 86) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 71.92953, renormalised to 72.00000 Starting wfc are 84 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 50.2 secs per-process dynamical memory: 79.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.94E-04, avg # of iterations = 1.1 total cpu time spent up to now is 89.3 secs total energy = -522.93338424 Ry Harris-Foulkes estimate = -523.18054375 Ry estimated scf accuracy < 0.65341172 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-04, avg # of iterations = 2.1 total cpu time spent up to now is 106.4 secs total energy = -523.00531186 Ry Harris-Foulkes estimate = -523.01456209 Ry estimated scf accuracy < 0.05411219 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-05, avg # of iterations = 5.3 total cpu time spent up to now is 129.2 secs total energy = -523.00870052 Ry Harris-Foulkes estimate = -523.00982470 Ry estimated scf accuracy < 0.01547309 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 2.15E-05, avg # of iterations = 5.2 total cpu time spent up to now is 149.7 secs total energy = -523.00970138 Ry Harris-Foulkes estimate = -523.00950832 Ry estimated scf accuracy < 0.00077530 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 5.7 total cpu time spent up to now is 172.3 secs total energy = -523.00974341 Ry Harris-Foulkes estimate = -523.00978403 Ry estimated scf accuracy < 0.00020106 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 191.8 secs total energy = -523.00977730 Ry Harris-Foulkes estimate = -523.00980420 Ry estimated scf accuracy < 0.00005868 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 2.8 total cpu time spent up to now is 209.1 secs total energy = -523.00978801 Ry Harris-Foulkes estimate = -523.00978810 Ry estimated scf accuracy < 0.00000292 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 3.2 total cpu time spent up to now is 231.7 secs total energy = -523.00978867 Ry Harris-Foulkes estimate = -523.00978924 Ry estimated scf accuracy < 0.00000342 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 250.6 secs total energy = -523.00978932 Ry Harris-Foulkes estimate = -523.00978921 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.8 total cpu time spent up to now is 273.2 secs total energy = -523.00978929 Ry Harris-Foulkes estimate = -523.00978938 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 294.0 secs total energy = -523.00978933 Ry Harris-Foulkes estimate = -523.00978933 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 308.4 secs total energy = -523.00978932 Ry Harris-Foulkes estimate = -523.00978933 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 326.3 secs total energy = -523.00978933 Ry Harris-Foulkes estimate = -523.00978933 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 1.0 total cpu time spent up to now is 340.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15977 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -21.0168 -21.0168 -20.9603 -20.9603 -20.9603 -20.9603 -17.5158 -17.5158 -17.5145 -17.5145 -17.5043 -17.5043 -17.3494 -17.3494 -17.3424 -17.3424 -17.3391 -17.3391 -17.3342 -17.3342 -17.3154 -17.3154 -17.3032 -17.3032 -7.7781 -7.7781 -7.7351 -7.7351 -7.5658 -7.5658 -6.0160 -6.0160 -5.8974 -5.8974 -5.6530 -5.6530 -5.5947 -5.5947 -5.5202 -5.5202 -5.4014 -5.4014 -2.1732 -2.1732 -1.7886 -1.7886 -1.1968 -1.1968 4.6585 4.6585 4.6625 4.6625 5.1214 5.1214 5.1846 5.1846 5.2763 5.2763 5.8854 5.8854 6.0484 6.0484 6.0485 6.0485 6.4696 6.4696 7.3179 7.3179 7.6401 7.6401 8.1470 8.1470 8.1757 8.1757 8.9283 8.9283 8.9614 8.9614 9.6733 9.6733 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 0.2830 ( 16007 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -21.0145 -21.0145 -20.9582 -20.9582 -20.9582 -20.9582 -17.5163 -17.5161 -17.5147 -17.5147 -17.5043 -17.5043 -17.3496 -17.3496 -17.3430 -17.3427 -17.3391 -17.3391 -17.3345 -17.3345 -17.3156 -17.3156 -17.3033 -17.3032 -7.7761 -7.7761 -7.7411 -7.7387 -7.5861 -7.5861 -5.9942 -5.9942 -5.9005 -5.9005 -5.6864 -5.6820 -5.6289 -5.6289 -5.5798 -5.5798 -5.4031 -5.4028 -2.0682 -2.0682 -1.6843 -1.6843 -1.3438 -1.3438 4.8259 4.8730 4.8730 4.8958 5.1583 5.2167 5.2300 5.2300 5.3160 5.3160 5.4743 5.4743 5.6956 5.6956 5.8288 5.8288 5.8441 5.8456 7.8946 7.8946 8.1886 8.1886 8.1935 8.2342 8.2550 8.2550 8.8389 8.8737 8.8926 8.8926 9.6939 9.7522 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 0.5660 ( 15983 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -21.0099 -21.0099 -20.9538 -20.9538 -20.9538 -20.9538 -17.5169 -17.5167 -17.5149 -17.5149 -17.5046 -17.5046 -17.3501 -17.3501 -17.3437 -17.3434 -17.3393 -17.3393 -17.3348 -17.3348 -17.3159 -17.3159 -17.3033 -17.3032 -7.7736 -7.7736 -7.7517 -7.7492 -7.6293 -7.6293 -5.9495 -5.9495 -5.9238 -5.9238 -5.7496 -5.7451 -5.6873 -5.6873 -5.6645 -5.6645 -5.4013 -5.4011 -1.9158 -1.9158 -1.6269 -1.6269 -1.4137 -1.4137 4.5900 4.5900 4.8093 4.8093 4.9114 4.9617 4.9617 4.9673 5.4869 5.5201 5.5201 5.5596 5.7043 5.7043 5.7241 5.7497 5.8769 5.8769 8.1687 8.1804 8.1804 8.2203 8.5693 8.5693 8.5858 8.6032 8.6622 8.6622 9.1912 9.1912 9.4464 9.5424 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 0.0000-0.8490 ( 15960 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -21.0075 -21.0075 -20.9516 -20.9516 -20.9516 -20.9516 -17.5170 -17.5170 -17.5150 -17.5150 -17.5047 -17.5047 -17.3503 -17.3503 -17.3439 -17.3439 -17.3393 -17.3393 -17.3350 -17.3350 -17.3161 -17.3161 -17.3033 -17.3033 -7.7731 -7.7731 -7.7563 -7.7563 -7.6523 -7.6523 -5.9469 -5.9469 -5.9258 -5.9258 -5.7784 -5.7784 -5.7084 -5.7084 -5.6922 -5.6922 -5.3989 -5.3989 -1.8539 -1.8539 -1.7623 -1.7623 -1.2604 -1.2604 4.3136 4.3136 4.4465 4.4465 4.8523 4.8523 4.8610 4.8610 5.5626 5.5626 5.5818 5.5818 5.9659 5.9659 6.0427 6.0427 6.1092 6.1092 8.0698 8.0698 8.0786 8.0786 8.3582 8.3582 8.3862 8.3862 8.9232 8.9232 9.4482 9.4482 9.5854 9.5854 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 ( 15982 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -21.0096 -21.0096 -20.9676 -20.9676 -20.9605 -20.9605 -17.5161 -17.5161 -17.5144 -17.5144 -17.5041 -17.5041 -17.3495 -17.3495 -17.3425 -17.3425 -17.3389 -17.3389 -17.3341 -17.3341 -17.3155 -17.3155 -17.3032 -17.3032 -7.7617 -7.7599 -7.7244 -7.7223 -7.5902 -7.5900 -5.9818 -5.9752 -5.8860 -5.8787 -5.6620 -5.6599 -5.6054 -5.6043 -5.5375 -5.5292 -5.4594 -5.4493 -2.0719 -2.0670 -1.7673 -1.7608 -1.2913 -1.2894 4.4474 4.4715 4.5497 4.5771 5.0696 5.0830 5.3030 5.3329 5.3896 5.3919 5.7352 5.7708 5.8553 5.8554 6.0719 6.1044 6.2615 6.2637 7.5821 7.5835 8.1320 8.1364 8.2286 8.2496 8.5214 8.5322 9.1730 9.1838 9.2608 9.2658 9.2928 9.3009 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 0.2830 ( 15970 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -21.0073 -21.0073 -20.9654 -20.9654 -20.9583 -20.9583 -17.5163 -17.5162 -17.5146 -17.5145 -17.5043 -17.5043 -17.3498 -17.3496 -17.3428 -17.3428 -17.3390 -17.3389 -17.3343 -17.3343 -17.3158 -17.3156 -17.3032 -17.3032 -7.7617 -7.7599 -7.7302 -7.7266 -7.6078 -7.6069 -5.9662 -5.9557 -5.8861 -5.8812 -5.6883 -5.6865 -5.6483 -5.6471 -5.5842 -5.5736 -5.4653 -5.4557 -1.9992 -1.9957 -1.6666 -1.6620 -1.3933 -1.3897 4.5810 4.6198 4.6620 4.7069 5.0183 5.0220 5.2632 5.2688 5.3899 5.4085 5.5355 5.5532 5.6277 5.6524 5.8939 5.9185 6.0144 6.0347 7.9866 7.9917 8.2820 8.2920 8.4403 8.4600 8.6779 8.6833 8.8381 8.8682 9.0708 9.0886 9.4532 9.4881 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 0.5660 ( 15972 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -21.0026 -21.0026 -20.9610 -20.9610 -20.9540 -20.9540 -17.5167 -17.5167 -17.5148 -17.5147 -17.5048 -17.5048 -17.3503 -17.3501 -17.3435 -17.3435 -17.3391 -17.3390 -17.3347 -17.3346 -17.3161 -17.3159 -17.3033 -17.3033 -7.7631 -7.7614 -7.7414 -7.7380 -7.6447 -7.6438 -5.9413 -5.9235 -5.9052 -5.8872 -5.7502 -5.7416 -5.7255 -5.7187 -5.6480 -5.6342 -5.4664 -5.4581 -1.8819 -1.8814 -1.5980 -1.5951 -1.4408 -1.4383 4.3638 4.3646 4.7675 4.7857 4.9780 5.0223 5.0262 5.0600 5.3941 5.4293 5.5065 5.5334 5.5868 5.5971 5.6995 5.7288 5.9908 6.0062 8.1945 8.1977 8.4592 8.4610 8.4961 8.5118 8.5919 8.6195 9.0140 9.0244 9.2887 9.3356 9.5344 9.5685 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 0.2887-0.8490 ( 15924 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -21.0003 -21.0003 -20.9587 -20.9587 -20.9519 -20.9519 -17.5169 -17.5169 -17.5148 -17.5148 -17.5050 -17.5050 -17.3504 -17.3504 -17.3438 -17.3437 -17.3391 -17.3391 -17.3347 -17.3347 -17.3162 -17.3162 -17.3034 -17.3034 -7.7644 -7.7628 -7.7469 -7.7451 -7.6641 -7.6640 -5.9448 -5.9309 -5.9040 -5.8848 -5.7843 -5.7719 -5.7509 -5.7416 -5.6688 -5.6527 -5.4639 -5.4563 -1.8301 -1.8291 -1.6984 -1.6970 -1.3238 -1.3235 4.1262 4.1264 4.5726 4.5731 5.0134 5.0157 5.1920 5.1930 5.2987 5.3253 5.4242 5.4520 5.8051 5.8055 5.8813 5.8876 5.9217 5.9308 8.1552 8.1649 8.3756 8.3957 8.4251 8.4327 8.4888 8.4981 9.1740 9.1993 9.4595 9.5373 9.8562 9.8567 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 ( 15958 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -20.9979 -20.9979 -20.9793 -20.9793 -20.9606 -20.9606 -17.5162 -17.5162 -17.5143 -17.5143 -17.5040 -17.5040 -17.3495 -17.3495 -17.3426 -17.3426 -17.3387 -17.3387 -17.3341 -17.3341 -17.3156 -17.3156 -17.3031 -17.3031 -7.7498 -7.7498 -7.6848 -7.6848 -7.6349 -7.6349 -5.9453 -5.9453 -5.8067 -5.8067 -5.7505 -5.7505 -5.6027 -5.6027 -5.5559 -5.5559 -5.4834 -5.4834 -1.9669 -1.9669 -1.6860 -1.6860 -1.4372 -1.4372 4.3249 4.3249 4.5068 4.5068 4.8058 4.8058 5.4587 5.4587 5.5837 5.5837 5.7684 5.7684 5.8383 5.8383 5.9679 5.9679 6.1478 6.1478 7.9385 7.9385 7.9557 7.9557 8.4176 8.4176 8.9864 8.9864 9.3221 9.3221 9.6178 9.6178 9.9562 9.9562 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 0.2830 ( 15956 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -20.9955 -20.9955 -20.9771 -20.9771 -20.9585 -20.9585 -17.5164 -17.5163 -17.5145 -17.5144 -17.5043 -17.5043 -17.3500 -17.3496 -17.3430 -17.3427 -17.3389 -17.3387 -17.3342 -17.3342 -17.3159 -17.3156 -17.3033 -17.3031 -7.7522 -7.7515 -7.6946 -7.6896 -7.6492 -7.6450 -5.9453 -5.9238 -5.8187 -5.7985 -5.7645 -5.7583 -5.6527 -5.6424 -5.5888 -5.5855 -5.5108 -5.5037 -1.9288 -1.9286 -1.6182 -1.6070 -1.4769 -1.4624 4.4266 4.4522 4.5733 4.5757 4.7089 4.7405 5.3818 5.4077 5.4081 5.4155 5.5069 5.5089 5.7929 5.8073 5.8898 5.9008 6.1596 6.1962 8.1307 8.1457 8.2474 8.2488 8.5151 8.5161 8.9519 8.9540 9.2465 9.2521 9.3424 9.3656 9.5894 9.6125 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 0.5660 ( 15934 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -20.9909 -20.9909 -20.9726 -20.9726 -20.9543 -20.9543 -17.5166 -17.5166 -17.5146 -17.5145 -17.5050 -17.5050 -17.3505 -17.3502 -17.3435 -17.3433 -17.3390 -17.3388 -17.3344 -17.3344 -17.3163 -17.3160 -17.3035 -17.3033 -7.7572 -7.7566 -7.7108 -7.7058 -7.6760 -7.6716 -5.9338 -5.9074 -5.8585 -5.8300 -5.7731 -5.7693 -5.7382 -5.7129 -5.6329 -5.6316 -5.5350 -5.5284 -1.8487 -1.8474 -1.5560 -1.5424 -1.4881 -1.4765 4.2395 4.2409 4.6843 4.6866 4.8638 4.8753 5.1627 5.1832 5.3319 5.3450 5.5276 5.5604 5.5978 5.6026 5.8021 5.8423 5.9447 5.9515 8.1753 8.1827 8.4966 8.4983 8.6953 8.7246 9.0575 9.0632 9.1203 9.1357 9.2365 9.2795 9.3364 9.3543 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 = 0.0000-0.5774-0.8490 ( 15932 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -20.9885 -20.9885 -20.9704 -20.9704 -20.9521 -20.9521 -17.5168 -17.5168 -17.5146 -17.5146 -17.5053 -17.5053 -17.3506 -17.3506 -17.3436 -17.3436 -17.3389 -17.3389 -17.3346 -17.3346 -17.3163 -17.3163 -17.3035 -17.3035 -7.7598 -7.7598 -7.7173 -7.7173 -7.6884 -7.6884 -5.9224 -5.9224 -5.8702 -5.8702 -5.7846 -5.7846 -5.7468 -5.7468 -5.6439 -5.6439 -5.5357 -5.5357 -1.8054 -1.8054 -1.5950 -1.5950 -1.4255 -1.4255 4.0203 4.0203 4.7231 4.7231 5.1693 5.1693 5.2372 5.2372 5.3645 5.3645 5.4077 5.4077 5.5763 5.5763 5.6423 5.6423 5.7662 5.7662 8.1799 8.1799 8.3928 8.3928 8.6358 8.6358 9.0689 9.0689 9.3345 9.3345 9.4406 9.4406 9.4941 9.4941 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 ( 15934 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -20.9979 -20.9979 -20.9792 -20.9792 -20.9607 -20.9607 -17.5162 -17.5162 -17.5143 -17.5143 -17.5040 -17.5040 -17.3495 -17.3495 -17.3425 -17.3425 -17.3387 -17.3387 -17.3340 -17.3340 -17.3155 -17.3155 -17.3030 -17.3030 -7.7451 -7.7451 -7.6930 -7.6930 -7.6314 -7.6314 -5.9366 -5.9366 -5.8397 -5.8397 -5.7273 -5.7273 -5.5986 -5.5986 -5.5486 -5.5486 -5.4935 -5.4935 -1.9727 -1.9727 -1.6761 -1.6761 -1.4415 -1.4415 4.3874 4.3874 4.4898 4.4898 4.6998 4.6998 5.5449 5.5449 5.5926 5.5926 5.7350 5.7350 5.8282 5.8282 5.9706 5.9706 6.1619 6.1619 7.8685 7.8685 8.1395 8.1395 8.3112 8.3112 9.0920 9.0920 9.4307 9.4307 9.6262 9.6262 9.6718 9.6718 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 0.2830 ( 15942 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -20.9956 -20.9956 -20.9769 -20.9769 -20.9586 -20.9586 -17.5164 -17.5163 -17.5144 -17.5144 -17.5043 -17.5043 -17.3499 -17.3497 -17.3429 -17.3427 -17.3388 -17.3387 -17.3342 -17.3342 -17.3158 -17.3157 -17.3033 -17.3031 -7.7475 -7.7474 -7.7016 -7.6980 -7.6452 -7.6425 -5.9361 -5.9124 -5.8487 -5.8424 -5.7369 -5.7356 -5.6463 -5.6389 -5.5831 -5.5822 -5.5156 -5.5143 -1.9325 -1.9310 -1.6095 -1.6043 -1.4756 -1.4693 4.4814 4.4852 4.5447 4.5491 4.6863 4.6937 5.3868 5.3910 5.4136 5.4168 5.5162 5.5236 5.7815 5.8166 5.9987 6.0131 6.0516 6.0527 8.2038 8.2192 8.3159 8.3216 8.5142 8.5146 9.1134 9.1177 9.1361 9.1417 9.3909 9.3925 9.4546 9.4611 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 0.5660 ( 15943 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -20.9910 -20.9910 -20.9724 -20.9724 -20.9544 -20.9544 -17.5166 -17.5166 -17.5146 -17.5145 -17.5050 -17.5050 -17.3504 -17.3503 -17.3435 -17.3433 -17.3389 -17.3389 -17.3344 -17.3344 -17.3162 -17.3161 -17.3035 -17.3033 -7.7530 -7.7529 -7.7167 -7.7135 -7.6725 -7.6694 -5.9231 -5.8971 -5.8715 -5.8672 -5.7633 -5.7612 -5.7308 -5.7086 -5.6285 -5.6265 -5.5370 -5.5361 -1.8489 -1.8485 -1.5538 -1.5470 -1.4832 -1.4782 4.2544 4.2582 4.6848 4.6864 4.7830 4.7832 5.2450 5.2580 5.4392 5.4526 5.4758 5.4989 5.5927 5.6017 5.7547 5.7663 5.9073 5.9307 8.4804 8.4899 8.5001 8.5125 8.6758 8.6903 8.8510 8.8560 9.1533 9.1672 9.2763 9.2784 9.3821 9.3839 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 0.4330-0.8490 ( 15940 PWs) bands (ev): -45.4526 -45.4526 -45.4497 -45.4497 -45.4497 -45.4497 -20.9887 -20.9887 -20.9701 -20.9701 -20.9523 -20.9523 -17.5168 -17.5168 -17.5147 -17.5147 -17.5053 -17.5053 -17.3506 -17.3506 -17.3436 -17.3436 -17.3390 -17.3390 -17.3346 -17.3346 -17.3163 -17.3163 -17.3035 -17.3035 -7.7560 -7.7560 -7.7238 -7.7238 -7.6857 -7.6857 -5.9159 -5.9159 -5.8830 -5.8830 -5.7836 -5.7836 -5.7438 -5.7438 -5.6375 -5.6375 -5.5398 -5.5398 -1.8060 -1.8060 -1.5940 -1.5940 -1.4263 -1.4263 4.0258 4.0258 4.7427 4.7427 5.1089 5.1089 5.2584 5.2584 5.2979 5.2979 5.4514 5.4514 5.5968 5.5968 5.6784 5.6784 5.7288 5.7288 8.4605 8.4605 8.5199 8.5199 8.5585 8.5585 8.7903 8.7903 9.3004 9.3004 9.4111 9.4111 9.4838 9.4838 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 6.9503 ev ! total energy = -523.00978932 Ry Harris-Foulkes estimate = -523.00978933 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.95631695 Ry hartree contribution = 155.22294424 Ry xc contribution = -118.58503668 Ry ewald contribution = -298.69137994 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file BaNaP.save init_run : 9.64s CPU 23.00s WALL ( 1 calls) electrons : 287.28s CPU 290.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.06s CPU 6.38s WALL ( 1 calls) potinit : 0.52s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 236.43s CPU 237.99s WALL ( 15 calls) sum_band : 38.93s CPU 39.37s WALL ( 15 calls) v_of_rho : 0.52s CPU 1.46s WALL ( 15 calls) v_h : 0.04s CPU 0.04s WALL ( 15 calls) v_xc : 0.47s CPU 0.99s WALL ( 15 calls) newd : 11.26s CPU 11.44s WALL ( 15 calls) mix_rho : 0.82s CPU 1.42s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.78s WALL ( 496 calls) cegterg : 223.51s CPU 224.91s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.78s CPU 2.78s WALL ( 240 calls) addusdens : 4.58s CPU 4.60s WALL ( 15 calls) Called by *egterg: h_psi : 128.32s CPU 130.03s WALL ( 1033 calls) s_psi : 16.84s CPU 16.93s WALL ( 1033 calls) g_psi : 0.30s CPU 0.34s WALL ( 777 calls) cdiaghg : 41.44s CPU 41.97s WALL ( 1001 calls) cegterg:over : 16.82s CPU 16.65s WALL ( 777 calls) cegterg:upda : 6.66s CPU 6.87s WALL ( 777 calls) cegterg:last : 3.44s CPU 3.50s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 95.41s CPU 96.32s WALL ( 1033 calls) h_psi:vnl : 32.32s CPU 33.07s WALL ( 1033 calls) add_vuspsi : 13.95s CPU 14.40s WALL ( 1033 calls) General routines calbec : 25.49s CPU 25.75s WALL ( 1273 calls) fft : 1.24s CPU 1.92s WALL ( 459 calls) ffts : 0.15s CPU 0.17s WALL ( 120 calls) fftw : 107.14s CPU 107.38s WALL ( 248948 calls) interpolate : 0.36s CPU 0.39s WALL ( 120 calls) Parallel routines fft_scatter : 69.82s CPU 68.47s WALL ( 249527 calls) PWSCF : 5m12.39s CPU 5m54.48s WALL This run was terminated on: 15: 4:11 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=