Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0:13:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 27 7 3559 897 133 Max 68 28 8 3564 918 138 Sum 4855 1945 547 256345 65487 9705 bravais-lattice index = 14 lattice parameter (alat) = 12.4155 a.u. unit-cell volume = 1553.9555 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.415500 celldm(2)= 1.000000 celldm(3)= 0.937595 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 0.937595 ) 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 1.066558 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Bi 15.00 208.98040 Bi( 1.00) Pt 10.00 195.08400 Pt( 1.00) 6 Sym. Ops., with 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 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 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 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -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 -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 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 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 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 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 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 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 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E 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 0.2666396), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5332792), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2666396), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5332792), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2666396), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5332792), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2666396), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.5332792), wk = 0.0937500 k( 13) = ( 0.0000000 -0.2886751 0.2666396), wk = 0.0937500 k( 14) = ( -0.2500000 -0.4330127 0.2666396), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 256345 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 65487 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 238, 144) NL pseudopotentials 0.56 Mb ( 119, 306) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3562) G-vector shells 0.01 Mb ( 1772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 238, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.34 Mb ( 306, 2, 144) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 119.99434, renormalised to 120.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.46E-05, avg # of iterations = 5.8 total cpu time spent up to now is 34.2 secs total energy = -1124.23668145 Ry Harris-Foulkes estimate = -1124.31044075 Ry estimated scf accuracy < 0.15679952 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 43.2 secs total energy = -1124.25056684 Ry Harris-Foulkes estimate = -1124.27175323 Ry estimated scf accuracy < 0.03265603 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 55.4 secs total energy = -1124.25369650 Ry Harris-Foulkes estimate = -1124.27136349 Ry estimated scf accuracy < 0.04130154 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 2.1 total cpu time spent up to now is 64.6 secs total energy = -1124.26202507 Ry Harris-Foulkes estimate = -1124.26552439 Ry estimated scf accuracy < 0.01035205 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-06, avg # of iterations = 2.1 total cpu time spent up to now is 73.2 secs total energy = -1124.26361266 Ry Harris-Foulkes estimate = -1124.26386549 Ry estimated scf accuracy < 0.00049123 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 3.2 total cpu time spent up to now is 83.3 secs total energy = -1124.26368667 Ry Harris-Foulkes estimate = -1124.26390146 Ry estimated scf accuracy < 0.00070434 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 92.1 secs total energy = -1124.26379546 Ry Harris-Foulkes estimate = -1124.26380051 Ry estimated scf accuracy < 0.00001462 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.1 total cpu time spent up to now is 102.4 secs total energy = -1124.26379951 Ry Harris-Foulkes estimate = -1124.26379982 Ry estimated scf accuracy < 0.00000073 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 2.4 total cpu time spent up to now is 113.3 secs total energy = -1124.26379971 Ry Harris-Foulkes estimate = -1124.26379973 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 2.7 total cpu time spent up to now is 124.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8287 PWs) bands (ev): -11.3984 -11.3984 -11.3876 -11.3876 -11.3826 -11.3826 -11.3711 -11.3711 -11.3609 -11.3609 -11.3598 -11.3598 -11.3483 -11.3483 -11.3425 -11.3425 -11.3412 -11.3412 -11.3412 -11.3412 -11.3355 -11.3355 -11.3225 -11.3225 -8.4603 -8.4603 -8.4477 -8.4477 -8.4357 -8.4357 -8.4319 -8.4319 -8.4219 -8.4219 -8.4124 -8.4124 -8.4084 -8.4084 -8.4049 -8.4049 -8.3884 -8.3884 -8.3878 -8.3878 -8.3676 -8.3676 -8.3587 -8.3587 -8.3534 -8.3534 -8.3429 -8.3429 -8.3417 -8.3417 -8.3382 -8.3382 -8.3345 -8.3345 -8.3247 -8.3247 -0.3130 -0.3130 1.8752 1.8752 2.4653 2.4653 2.5178 2.5178 2.5637 2.5637 2.6138 2.6138 6.8024 6.8024 7.3805 7.3805 7.4879 7.4879 7.9583 7.9583 8.1152 8.1152 8.1434 8.1434 8.2992 8.2992 8.4690 8.4690 8.6089 8.6089 8.9935 8.9935 9.0303 9.0303 9.5375 9.5375 9.7276 9.7276 9.7982 9.7982 10.0056 10.0056 10.0914 10.0914 10.2656 10.2656 10.4883 10.4883 11.3943 11.3943 11.4739 11.4739 11.9239 11.9239 12.0477 12.0477 12.2702 12.2702 12.4409 12.4409 13.3350 13.3350 13.5948 13.5948 13.7115 13.7115 13.8558 13.8558 13.8579 13.8579 15.3257 15.3257 15.6907 15.6907 16.3081 16.3081 17.0622 17.0622 17.7849 17.7849 17.8274 17.8274 18.2541 18.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2666 ( 8191 PWs) bands (ev): -11.3972 -11.3972 -11.3886 -11.3886 -11.3811 -11.3811 -11.3720 -11.3720 -11.3602 -11.3602 -11.3594 -11.3594 -11.3477 -11.3477 -11.3442 -11.3442 -11.3408 -11.3408 -11.3383 -11.3383 -11.3363 -11.3363 -11.3259 -11.3259 -8.4587 -8.4587 -8.4500 -8.4500 -8.4413 -8.4413 -8.4275 -8.4275 -8.4162 -8.4162 -8.4099 -8.4099 -8.4088 -8.4088 -8.4030 -8.4030 -8.3873 -8.3873 -8.3828 -8.3828 -8.3754 -8.3754 -8.3591 -8.3591 -8.3515 -8.3515 -8.3505 -8.3505 -8.3388 -8.3388 -8.3376 -8.3376 -8.3332 -8.3332 -8.3299 -8.3299 -0.1055 -0.1055 1.4245 1.4245 2.4870 2.4870 2.5371 2.5371 2.5571 2.5571 2.6055 2.6055 7.0938 7.0938 7.5622 7.5622 7.9239 7.9239 7.9239 7.9239 8.0153 8.0153 8.2464 8.2464 8.3199 8.3199 8.4752 8.4752 8.6272 8.6272 9.0863 9.0863 9.1536 9.1536 9.4447 9.4447 9.5285 9.5285 9.8181 9.8181 9.9574 9.9574 10.0088 10.0088 10.3132 10.3132 10.6554 10.6554 10.7948 10.7948 10.9563 10.9563 11.4125 11.4125 11.5118 11.5118 11.6483 11.6483 11.8607 11.8607 13.2125 13.2125 14.6134 14.6134 14.7161 14.7161 14.8714 14.8714 14.9584 14.9584 15.4396 15.4396 16.6000 16.6000 16.8096 16.8096 16.8498 16.8498 17.0045 17.0045 18.0954 18.0954 18.2257 18.2257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5333 ( 8222 PWs) bands (ev): -11.3956 -11.3956 -11.3901 -11.3901 -11.3794 -11.3794 -11.3732 -11.3732 -11.3593 -11.3593 -11.3592 -11.3592 -11.3459 -11.3459 -11.3458 -11.3458 -11.3401 -11.3401 -11.3374 -11.3374 -11.3333 -11.3333 -11.3323 -11.3323 -8.4551 -8.4551 -8.4540 -8.4540 -8.4450 -8.4450 -8.4260 -8.4260 -8.4102 -8.4102 -8.4068 -8.4068 -8.4064 -8.4064 -8.4020 -8.4020 -8.3869 -8.3869 -8.3830 -8.3830 -8.3711 -8.3711 -8.3643 -8.3643 -8.3599 -8.3599 -8.3499 -8.3499 -8.3382 -8.3382 -8.3374 -8.3374 -8.3348 -8.3348 -8.3312 -8.3312 0.3066 0.3066 0.8042 0.8042 2.5248 2.5248 2.5345 2.5345 2.5724 2.5724 2.5815 2.5815 7.5181 7.5181 7.6048 7.6048 7.8619 7.8619 7.9656 7.9656 8.1625 8.1625 8.3745 8.3745 8.4766 8.4766 8.5171 8.5171 8.7127 8.7127 9.1729 9.1729 9.2171 9.2171 9.2371 9.2371 9.3914 9.3914 9.8634 9.8634 10.0026 10.0026 10.0198 10.0198 10.2462 10.2462 10.2543 10.2543 10.5374 10.5374 11.0637 11.0637 11.1707 11.1707 11.2527 11.2527 11.5112 11.5112 11.6768 11.6768 11.8658 11.8658 14.9700 14.9700 15.6200 15.6200 15.9400 15.9400 16.0319 16.0319 16.2922 16.2922 16.6544 16.6544 16.7101 16.7101 17.9832 17.9832 18.3230 18.3230 18.7875 18.7875 18.7930 18.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8197 PWs) bands (ev): -11.3949 -11.3949 -11.3877 -11.3877 -11.3808 -11.3808 -11.3736 -11.3736 -11.3621 -11.3621 -11.3598 -11.3598 -11.3492 -11.3492 -11.3457 -11.3457 -11.3410 -11.3410 -11.3389 -11.3389 -11.3338 -11.3338 -11.3248 -11.3248 -8.4557 -8.4557 -8.4471 -8.4471 -8.4400 -8.4400 -8.4353 -8.4353 -8.4211 -8.4211 -8.4187 -8.4187 -8.4080 -8.4080 -8.4028 -8.4028 -8.3865 -8.3865 -8.3812 -8.3812 -8.3698 -8.3698 -8.3604 -8.3604 -8.3537 -8.3537 -8.3483 -8.3483 -8.3423 -8.3423 -8.3375 -8.3375 -8.3286 -8.3286 -8.3225 -8.3225 -0.0407 -0.0407 1.6449 1.6449 2.1769 2.1769 2.3278 2.3278 2.5401 2.5401 2.6656 2.6656 7.0867 7.0867 7.1690 7.1690 7.6553 7.6553 8.1722 8.1722 8.2273 8.2273 8.3438 8.3438 8.5015 8.5015 8.5918 8.5918 8.7309 8.7309 8.9791 8.9791 9.2022 9.2022 9.4906 9.4906 9.6128 9.6128 9.7580 9.7580 9.8910 9.8910 10.2104 10.2104 10.4641 10.4641 10.5564 10.5564 10.8465 10.8465 11.0721 11.0721 11.5920 11.5920 11.6698 11.6698 12.4109 12.4109 12.8785 12.8785 13.2670 13.2670 13.5917 13.5917 13.6904 13.6904 14.3904 14.3904 14.6441 14.6441 15.0689 15.0689 15.4405 15.4405 16.3824 16.3824 16.5132 16.5132 16.9999 16.9999 18.0874 18.0874 19.0403 19.0403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7874 0.7874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2666 ( 8200 PWs) bands (ev): -11.3942 -11.3942 -11.3887 -11.3887 -11.3797 -11.3797 -11.3744 -11.3744 -11.3618 -11.3618 -11.3597 -11.3597 -11.3484 -11.3484 -11.3455 -11.3455 -11.3402 -11.3402 -11.3385 -11.3385 -11.3339 -11.3339 -11.3273 -11.3273 -8.4557 -8.4557 -8.4487 -8.4487 -8.4427 -8.4427 -8.4337 -8.4337 -8.4191 -8.4191 -8.4162 -8.4162 -8.4067 -8.4067 -8.4026 -8.4026 -8.3867 -8.3867 -8.3782 -8.3782 -8.3719 -8.3719 -8.3612 -8.3612 -8.3548 -8.3548 -8.3479 -8.3479 -8.3429 -8.3429 -8.3372 -8.3372 -8.3301 -8.3301 -8.3237 -8.3237 0.1601 0.1601 1.4520 1.4520 2.1201 2.1201 2.3141 2.3141 2.4890 2.4890 2.5980 2.5980 7.0339 7.0339 7.5685 7.5685 7.6373 7.6373 8.0772 8.0772 8.1687 8.1687 8.3453 8.3453 8.5178 8.5178 8.5603 8.5603 8.7832 8.7832 9.0740 9.0740 9.2725 9.2725 9.4295 9.4295 9.5986 9.5986 9.8024 9.8024 9.8809 9.8809 10.2530 10.2530 10.4269 10.4269 10.5342 10.5342 10.6791 10.6791 10.8867 10.8867 11.4286 11.4286 12.0405 12.0405 12.2618 12.2618 12.6865 12.6865 13.0015 13.0015 13.8069 13.8069 14.0582 14.0582 14.5455 14.5455 14.8246 14.8246 15.3159 15.3159 15.8481 15.8481 16.3309 16.3309 16.9054 16.9054 17.7320 17.7320 17.9398 17.9398 18.9993 18.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5333 ( 8202 PWs) bands (ev): -11.3930 -11.3930 -11.3903 -11.3903 -11.3784 -11.3784 -11.3752 -11.3752 -11.3615 -11.3615 -11.3596 -11.3596 -11.3472 -11.3472 -11.3456 -11.3456 -11.3398 -11.3398 -11.3372 -11.3372 -11.3336 -11.3336 -11.3308 -11.3308 -8.4556 -8.4556 -8.4503 -8.4503 -8.4445 -8.4445 -8.4332 -8.4332 -8.4163 -8.4163 -8.4139 -8.4139 -8.4059 -8.4059 -8.4002 -8.4002 -8.3863 -8.3863 -8.3798 -8.3798 -8.3690 -8.3690 -8.3657 -8.3657 -8.3580 -8.3580 -8.3476 -8.3476 -8.3408 -8.3408 -8.3354 -8.3354 -8.3299 -8.3299 -8.3278 -8.3278 0.5659 0.5659 0.9597 0.9597 2.1948 2.1948 2.3020 2.3020 2.3383 2.3383 2.6232 2.6232 7.0454 7.0454 7.5537 7.5537 7.7255 7.7255 7.9394 7.9394 8.2583 8.2583 8.3800 8.3800 8.5563 8.5563 8.6768 8.6768 8.8400 8.8400 9.0467 9.0467 9.2712 9.2712 9.3399 9.3399 9.6336 9.6336 9.7659 9.7659 9.9271 9.9271 10.3037 10.3037 10.4080 10.4080 10.5263 10.5263 10.7917 10.7917 11.2016 11.2016 11.4547 11.4547 11.7828 11.7828 11.9647 11.9647 12.2317 12.2317 12.4772 12.4772 14.0701 14.0701 14.7754 14.7754 15.0824 15.0824 15.3600 15.3600 15.6787 15.6787 15.8557 15.8557 16.4628 16.4628 16.6531 16.6531 17.7351 17.7351 18.5236 18.5236 18.9627 18.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8166 PWs) bands (ev): -11.3895 -11.3895 -11.3891 -11.3891 -11.3780 -11.3780 -11.3774 -11.3774 -11.3627 -11.3627 -11.3602 -11.3602 -11.3501 -11.3501 -11.3475 -11.3475 -11.3398 -11.3398 -11.3398 -11.3398 -11.3297 -11.3297 -11.3291 -11.3291 -8.4506 -8.4506 -8.4498 -8.4498 -8.4422 -8.4422 -8.4370 -8.4370 -8.4233 -8.4233 -8.4217 -8.4217 -8.4056 -8.4056 -8.4025 -8.4025 -8.3861 -8.3861 -8.3768 -8.3768 -8.3672 -8.3672 -8.3625 -8.3625 -8.3539 -8.3539 -8.3487 -8.3487 -8.3419 -8.3419 -8.3412 -8.3412 -8.3305 -8.3305 -8.3167 -8.3167 0.6102 0.6102 0.8466 0.8466 2.0703 2.0703 2.2341 2.2341 2.5908 2.5908 2.5968 2.5968 6.9652 6.9652 7.7737 7.7737 7.8248 7.8248 8.1146 8.1146 8.2501 8.2501 8.3897 8.3897 8.4704 8.4704 8.7336 8.7336 8.7827 8.7827 9.1438 9.1438 9.2526 9.2526 9.3661 9.3661 9.7008 9.7008 9.9381 9.9381 10.0059 10.0059 10.1372 10.1372 10.3022 10.3022 10.5859 10.5859 10.8858 10.8858 10.9928 10.9928 11.7337 11.7337 11.7534 11.7534 12.0181 12.0181 12.1077 12.1077 12.7236 12.7236 13.4317 13.4317 14.3243 14.3243 14.3942 14.3942 15.0753 15.0753 15.1794 15.1794 16.3368 16.3368 16.3422 16.3422 16.7013 16.7013 18.0206 18.0206 18.1132 18.1132 18.4133 18.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2666 ( 8178 PWs) bands (ev): -11.3904 -11.3904 -11.3890 -11.3890 -11.3783 -11.3783 -11.3772 -11.3772 -11.3632 -11.3632 -11.3600 -11.3600 -11.3492 -11.3492 -11.3464 -11.3464 -11.3396 -11.3396 -11.3387 -11.3387 -11.3326 -11.3326 -11.3284 -11.3284 -8.4523 -8.4523 -8.4507 -8.4507 -8.4427 -8.4427 -8.4378 -8.4378 -8.4219 -8.4219 -8.4198 -8.4198 -8.4066 -8.4066 -8.4009 -8.4009 -8.3854 -8.3854 -8.3765 -8.3765 -8.3702 -8.3702 -8.3587 -8.3587 -8.3551 -8.3551 -8.3516 -8.3516 -8.3408 -8.3408 -8.3369 -8.3369 -8.3322 -8.3322 -8.3180 -8.3180 0.7731 0.7731 0.9964 0.9964 1.9160 1.9160 2.2226 2.2226 2.3024 2.3024 2.5715 2.5715 6.8350 6.8350 7.7587 7.7587 7.8243 7.8243 8.0477 8.0477 8.2589 8.2589 8.3974 8.3974 8.5009 8.5009 8.7273 8.7273 8.8332 8.8332 9.0667 9.0667 9.2163 9.2163 9.3635 9.3635 9.7012 9.7012 9.8200 9.8200 10.0002 10.0002 10.1694 10.1694 10.3894 10.3894 10.5599 10.5599 10.8574 10.8574 11.4961 11.4961 11.9466 11.9466 12.1560 12.1560 12.2817 12.2817 12.4525 12.4525 13.1782 13.1782 13.5433 13.5433 13.8374 13.8374 14.2889 14.2889 14.6189 14.6189 14.9309 14.9309 15.8077 15.8077 16.3936 16.3936 16.8315 16.8315 17.4718 17.4718 17.8996 17.8996 18.7086 18.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5333 ( 8160 PWs) bands (ev): -11.3905 -11.3905 -11.3898 -11.3898 -11.3782 -11.3782 -11.3772 -11.3772 -11.3635 -11.3635 -11.3598 -11.3598 -11.3477 -11.3477 -11.3457 -11.3457 -11.3406 -11.3406 -11.3368 -11.3368 -11.3337 -11.3337 -11.3295 -11.3295 -8.4531 -8.4531 -8.4525 -8.4525 -8.4434 -8.4434 -8.4381 -8.4381 -8.4203 -8.4203 -8.4184 -8.4184 -8.4063 -8.4063 -8.4002 -8.4002 -8.3857 -8.3857 -8.3793 -8.3793 -8.3672 -8.3672 -8.3618 -8.3618 -8.3548 -8.3548 -8.3512 -8.3512 -8.3394 -8.3394 -8.3355 -8.3355 -8.3258 -8.3258 -8.3254 -8.3254 1.0953 1.0953 1.1402 1.1402 1.7472 1.7472 1.8627 1.8627 2.1668 2.1668 2.6202 2.6202 6.7262 6.7262 7.7346 7.7346 7.8029 7.8029 7.9196 7.9196 8.2093 8.2093 8.4406 8.4406 8.5175 8.5175 8.7619 8.7619 8.9119 8.9119 8.9762 8.9762 9.2730 9.2730 9.3120 9.3120 9.6777 9.6777 9.8718 9.8718 9.8933 9.8933 10.2928 10.2928 10.3788 10.3788 10.5616 10.5616 10.8665 10.8665 12.1092 12.1092 12.3884 12.3884 12.4427 12.4427 12.7236 12.7236 12.7860 12.7860 13.2872 13.2872 13.4416 13.4416 13.7283 13.7283 13.9116 13.9116 14.6106 14.6106 14.9038 14.9038 15.6224 15.6224 15.7756 15.7756 16.3497 16.3497 16.6687 16.6687 18.0047 18.0047 18.7481 18.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8195 PWs) bands (ev): -11.3907 -11.3907 -11.3879 -11.3879 -11.3797 -11.3797 -11.3760 -11.3760 -11.3627 -11.3627 -11.3600 -11.3600 -11.3500 -11.3500 -11.3472 -11.3472 -11.3419 -11.3419 -11.3374 -11.3374 -11.3324 -11.3324 -11.3274 -11.3274 -8.4527 -8.4527 -8.4484 -8.4484 -8.4429 -8.4429 -8.4364 -8.4364 -8.4251 -8.4251 -8.4199 -8.4199 -8.4038 -8.4038 -8.4018 -8.4018 -8.3841 -8.3841 -8.3783 -8.3783 -8.3698 -8.3698 -8.3625 -8.3625 -8.3540 -8.3540 -8.3512 -8.3512 -8.3439 -8.3439 -8.3362 -8.3362 -8.3258 -8.3258 -8.3212 -8.3212 0.4661 0.4661 1.2407 1.2407 1.5964 1.5964 2.4084 2.4084 2.5661 2.5661 2.6531 2.6531 7.4237 7.4237 7.5364 7.5364 7.6981 7.6981 8.0552 8.0552 8.3227 8.3227 8.4174 8.4174 8.5421 8.5421 8.6453 8.6453 8.7038 8.7038 9.0331 9.0331 9.2665 9.2665 9.3726 9.3726 9.7211 9.7211 9.8196 9.8196 9.9459 9.9459 10.1753 10.1753 10.3162 10.3162 10.5697 10.5697 10.8426 10.8426 11.0113 11.0113 11.4422 11.4422 11.7064 11.7064 12.0175 12.0175 12.7873 12.7873 13.1679 13.1679 13.2748 13.2748 14.1900 14.1900 14.4828 14.4828 14.6151 14.6151 15.4974 15.4974 16.0180 16.0180 16.2116 16.2116 16.8633 16.8633 17.9855 17.9855 18.3310 18.3310 18.5114 18.5114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2666 ( 8188 PWs) bands (ev): -11.3912 -11.3912 -11.3887 -11.3887 -11.3800 -11.3800 -11.3761 -11.3761 -11.3631 -11.3631 -11.3600 -11.3600 -11.3490 -11.3490 -11.3468 -11.3468 -11.3405 -11.3405 -11.3386 -11.3386 -11.3322 -11.3322 -11.3271 -11.3271 -8.4538 -8.4538 -8.4499 -8.4499 -8.4432 -8.4432 -8.4376 -8.4376 -8.4251 -8.4251 -8.4177 -8.4177 -8.4066 -8.4066 -8.4031 -8.4031 -8.3868 -8.3868 -8.3757 -8.3757 -8.3669 -8.3669 -8.3593 -8.3593 -8.3548 -8.3548 -8.3504 -8.3504 -8.3453 -8.3453 -8.3352 -8.3352 -8.3257 -8.3257 -8.3210 -8.3210 0.6287 0.6287 1.2683 1.2683 1.6665 1.6665 2.1871 2.1871 2.5141 2.5141 2.5894 2.5894 7.2735 7.2735 7.2998 7.2998 7.6310 7.6310 7.8501 7.8501 8.0541 8.0541 8.3746 8.3746 8.5462 8.5462 8.5964 8.5964 8.7091 8.7091 9.0632 9.0632 9.3128 9.3128 9.4799 9.4799 9.7343 9.7343 9.8694 9.8694 9.9823 9.9823 10.1883 10.1883 10.4062 10.4062 10.5153 10.5153 11.4094 11.4094 11.5558 11.5558 11.8591 11.8591 12.1443 12.1443 12.3490 12.3490 13.1020 13.1020 13.4017 13.4017 13.5005 13.5005 14.0442 14.0442 14.3094 14.3094 14.6361 14.6361 15.0654 15.0654 15.7558 15.7558 15.8968 15.8968 16.2134 16.2134 17.2522 17.2522 17.5252 17.5252 17.7713 17.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5333 ( 8162 PWs) bands (ev): -11.3912 -11.3912 -11.3889 -11.3889 -11.3798 -11.3798 -11.3759 -11.3759 -11.3632 -11.3632 -11.3599 -11.3599 -11.3473 -11.3473 -11.3460 -11.3460 -11.3410 -11.3410 -11.3366 -11.3366 -11.3333 -11.3333 -11.3299 -11.3299 -8.4547 -8.4547 -8.4503 -8.4503 -8.4438 -8.4438 -8.4378 -8.4378 -8.4222 -8.4222 -8.4174 -8.4174 -8.4059 -8.4059 -8.4009 -8.4009 -8.3853 -8.3853 -8.3783 -8.3783 -8.3714 -8.3714 -8.3609 -8.3609 -8.3547 -8.3547 -8.3444 -8.3444 -8.3386 -8.3386 -8.3347 -8.3347 -8.3305 -8.3305 -8.3263 -8.3263 0.9975 0.9975 1.1788 1.1788 1.9138 1.9138 1.9849 1.9849 2.2321 2.2321 2.2660 2.2660 7.3687 7.3687 7.4066 7.4066 7.7523 7.7523 7.8725 7.8725 7.9846 7.9846 8.3981 8.3981 8.5641 8.5641 8.6321 8.6321 8.8050 8.8050 9.0383 9.0383 9.2601 9.2601 9.5448 9.5448 9.7584 9.7584 9.8559 9.8559 9.9818 9.9818 10.3387 10.3387 10.4090 10.4090 10.5502 10.5502 11.1503 11.1503 11.2934 11.2934 11.9339 11.9339 12.3289 12.3289 12.6402 12.6402 12.8938 12.8938 13.4432 13.4432 13.5598 13.5598 13.7996 13.7996 14.5487 14.5487 14.9086 14.9086 15.2471 15.2471 15.6155 15.6155 15.8667 15.8667 16.3430 16.3430 17.2859 17.2859 17.5106 17.5106 17.7851 17.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5459 0.5459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2666 ( 8200 PWs) bands (ev): -11.3943 -11.3943 -11.3886 -11.3886 -11.3797 -11.3797 -11.3743 -11.3743 -11.3616 -11.3616 -11.3600 -11.3600 -11.3486 -11.3486 -11.3455 -11.3455 -11.3401 -11.3401 -11.3380 -11.3380 -11.3345 -11.3345 -11.3271 -11.3271 -8.4557 -8.4557 -8.4490 -8.4490 -8.4423 -8.4423 -8.4342 -8.4342 -8.4184 -8.4184 -8.4162 -8.4162 -8.4068 -8.4068 -8.4013 -8.4013 -8.3858 -8.3858 -8.3818 -8.3818 -8.3719 -8.3719 -8.3592 -8.3592 -8.3544 -8.3544 -8.3487 -8.3487 -8.3438 -8.3438 -8.3360 -8.3360 -8.3301 -8.3301 -8.3239 -8.3239 0.1590 0.1590 1.4724 1.4724 2.0738 2.0738 2.3011 2.3011 2.5020 2.5020 2.6274 2.6274 7.0807 7.0807 7.4545 7.4545 7.6892 7.6892 7.9675 7.9675 8.2212 8.2212 8.3843 8.3843 8.5238 8.5238 8.6443 8.6443 8.7636 8.7636 9.0937 9.0937 9.2368 9.2368 9.3816 9.3816 9.6336 9.6336 9.7294 9.7294 9.9077 9.9077 10.2242 10.2242 10.4526 10.4526 10.5789 10.5789 10.7086 10.7086 10.9005 10.9005 11.4444 11.4444 11.9088 11.9088 12.2857 12.2857 12.6981 12.6981 13.0960 13.0960 13.7152 13.7152 14.0284 14.0284 14.5006 14.5006 15.0035 15.0035 15.3407 15.3407 15.7836 15.7836 16.2949 16.2949 16.7967 16.7967 17.8031 17.8031 17.9881 17.9881 18.9814 18.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2666 ( 8188 PWs) bands (ev): -11.3908 -11.3908 -11.3879 -11.3879 -11.3794 -11.3794 -11.3759 -11.3759 -11.3627 -11.3627 -11.3600 -11.3600 -11.3490 -11.3490 -11.3463 -11.3463 -11.3397 -11.3397 -11.3375 -11.3375 -11.3341 -11.3341 -11.3296 -11.3296 -8.4537 -8.4537 -8.4490 -8.4490 -8.4436 -8.4436 -8.4367 -8.4367 -8.4231 -8.4231 -8.4191 -8.4191 -8.4021 -8.4021 -8.3990 -8.3990 -8.3830 -8.3830 -8.3787 -8.3787 -8.3737 -8.3737 -8.3666 -8.3666 -8.3520 -8.3520 -8.3471 -8.3471 -8.3407 -8.3407 -8.3368 -8.3368 -8.3283 -8.3283 -8.3251 -8.3251 0.6565 0.6565 1.3269 1.3269 1.7822 1.7822 2.1573 2.1573 2.3329 2.3329 2.3871 2.3871 7.5367 7.5367 7.6000 7.6000 7.8347 7.8347 8.1150 8.1150 8.1822 8.1822 8.4408 8.4408 8.5373 8.5373 8.7337 8.7337 8.8657 8.8657 9.0564 9.0564 9.2218 9.2218 9.4469 9.4469 9.6901 9.6901 9.8229 9.8229 9.9288 9.9288 10.2979 10.2979 10.4090 10.4090 10.5731 10.5731 10.7373 10.7373 10.9764 10.9764 11.3934 11.3934 11.6544 11.6544 12.0846 12.0846 12.3303 12.3303 13.1604 13.1604 13.2740 13.2740 14.1516 14.1516 14.8102 14.8102 15.1823 15.1823 15.6973 15.6973 16.0892 16.0892 16.2938 16.2938 16.9175 16.9175 17.9002 17.9002 18.2347 18.2347 18.5144 18.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.8963 ev ! total energy = -1124.26379972 Ry Harris-Foulkes estimate = -1124.26379972 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -267.39561120 Ry hartree contribution = 224.73645667 Ry xc contribution = -265.17833601 Ry ewald contribution = -816.42608146 Ry smearing contrib. (-TS) = -0.00022772 Ry convergence has been achieved in 10 iterations Writing output data file Bi2Pt.save init_run : 3.56s CPU 3.74s WALL ( 1 calls) electrons : 114.72s CPU 117.39s WALL ( 1 calls) Called by init_run: wfcinit : 3.02s CPU 3.08s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 98.75s CPU 99.93s WALL ( 11 calls) sum_band : 14.10s CPU 14.87s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.15s WALL ( 11 calls) newd : 1.64s CPU 2.38s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 322 calls) cegterg : 96.35s CPU 97.43s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.69s WALL ( 154 calls) addusdens : 0.78s CPU 1.41s WALL ( 11 calls) Called by *egterg: h_psi : 55.64s CPU 56.70s WALL ( 629 calls) s_psi : 4.83s CPU 4.83s WALL ( 629 calls) g_psi : 0.07s CPU 0.05s WALL ( 461 calls) cdiaghg : 29.40s CPU 29.55s WALL ( 601 calls) cegterg:over : 3.97s CPU 3.91s WALL ( 461 calls) cegterg:upda : 2.09s CPU 2.04s WALL ( 461 calls) cegterg:last : 0.91s CPU 0.91s WALL ( 154 calls) cdiaghg:chol : 1.16s CPU 1.17s WALL ( 601 calls) cdiaghg:inve : 0.85s CPU 0.93s WALL ( 601 calls) cdiaghg:para : 2.14s CPU 2.08s WALL ( 1202 calls) Called by h_psi: h_psi:vloc : 47.01s CPU 48.06s WALL ( 629 calls) h_psi:vnl : 8.54s CPU 8.55s WALL ( 629 calls) add_vuspsi : 4.38s CPU 4.42s WALL ( 629 calls) General routines calbec : 5.62s CPU 5.61s WALL ( 783 calls) fft : 0.45s CPU 0.47s WALL ( 335 calls) ffts : 0.02s CPU 0.04s WALL ( 88 calls) fftw : 53.24s CPU 54.27s WALL ( 284612 calls) interpolate : 0.16s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 38.32s CPU 39.36s WALL ( 285035 calls) PWSCF : 2m 5.98s CPU 2m11.83s WALL This run was terminated on: 0:15:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=