Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:48 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 band group 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 80 37 10 4908 1574 226 Max 81 38 11 4913 1606 233 Sum 5815 2725 745 353629 114447 16437 bravais-lattice index = 14 lattice parameter (alat) = 13.9532 a.u. unit-cell volume = 2324.2490 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 210.00 number of Kohn-Sham states= 252 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 433.0000 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)= 13.953170 celldm(2)= 1.000000 celldm(3)= 0.987946 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 0.987946 ) 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 1.012201 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 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 Sn 14.00 118.71000 Sn( 1.00) Sc 11.00 44.95590 Sc( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4939732 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4939732 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4939732 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4939732 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4939732 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4939732 ) 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3374002), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.3374002), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.3374002), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 353629 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 114447 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.55 Mb ( 402, 252) NL pseudopotentials 1.88 Mb ( 201, 612) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 4913) G-vector shells 0.02 Mb ( 2347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.18 Mb ( 402, 1008) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 4.71 Mb ( 612, 2, 252) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 209.97701, renormalised to 210.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 15.9 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.44E-04, avg # of iterations = 4.0 total cpu time spent up to now is 37.1 secs total energy = -1956.46336994 Ry Harris-Foulkes estimate = -1957.47277291 Ry estimated scf accuracy < 1.43032417 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-04, avg # of iterations = 5.5 total cpu time spent up to now is 55.4 secs total energy = -1956.25886744 Ry Harris-Foulkes estimate = -1958.38640360 Ry estimated scf accuracy < 5.66848720 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-04, avg # of iterations = 6.3 total cpu time spent up to now is 72.2 secs total energy = -1957.10034901 Ry Harris-Foulkes estimate = -1957.18939409 Ry estimated scf accuracy < 0.17011424 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-05, avg # of iterations = 7.0 total cpu time spent up to now is 89.4 secs total energy = -1957.11963206 Ry Harris-Foulkes estimate = -1957.23158540 Ry estimated scf accuracy < 0.42048311 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-05, avg # of iterations = 3.3 total cpu time spent up to now is 100.0 secs total energy = -1957.17061680 Ry Harris-Foulkes estimate = -1957.17247068 Ry estimated scf accuracy < 0.00395226 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 7.5 total cpu time spent up to now is 122.8 secs total energy = -1957.17415566 Ry Harris-Foulkes estimate = -1957.17447653 Ry estimated scf accuracy < 0.00112194 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-07, avg # of iterations = 2.5 total cpu time spent up to now is 132.2 secs total energy = -1957.17422188 Ry Harris-Foulkes estimate = -1957.17427546 Ry estimated scf accuracy < 0.00022585 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.3 total cpu time spent up to now is 142.2 secs total energy = -1957.17425375 Ry Harris-Foulkes estimate = -1957.17425580 Ry estimated scf accuracy < 0.00000680 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 5.0 total cpu time spent up to now is 158.9 secs total energy = -1957.17425992 Ry Harris-Foulkes estimate = -1957.17426084 Ry estimated scf accuracy < 0.00000284 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.3 total cpu time spent up to now is 167.7 secs total energy = -1957.17426018 Ry Harris-Foulkes estimate = -1957.17426025 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 182.6 secs total energy = -1957.17426030 Ry Harris-Foulkes estimate = -1957.17426032 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 1.5 total cpu time spent up to now is 190.6 secs total energy = -1957.17426030 Ry Harris-Foulkes estimate = -1957.17426031 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-12, avg # of iterations = 5.0 total cpu time spent up to now is 204.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14287 PWs) bands (ev): -35.3983 -35.3983 -35.3946 -35.3946 -35.3945 -35.3945 -35.3931 -35.3931 -35.3900 -35.3900 -35.3900 -35.3900 -14.3897 -14.3897 -14.3861 -14.3861 -14.3788 -14.3788 -14.3705 -14.3705 -14.3691 -14.3691 -14.3548 -14.3548 -13.9206 -13.9206 -13.9156 -13.9156 -13.9129 -13.9129 -13.8927 -13.8927 -13.8837 -13.8837 -13.8809 -13.8809 -13.8425 -13.8425 -13.8316 -13.8316 -13.8281 -13.8281 -13.8125 -13.8125 -13.8087 -13.8087 -13.8031 -13.8031 -7.6164 -7.6164 -7.6124 -7.6124 -7.6017 -7.6017 -7.5975 -7.5975 -7.5965 -7.5965 -7.5926 -7.5926 -7.5695 -7.5695 -7.5675 -7.5675 -7.5654 -7.5654 -7.5652 -7.5652 -7.5635 -7.5635 -7.5612 -7.5612 -6.6089 -6.6089 -6.5954 -6.5954 -6.5921 -6.5921 -6.5858 -6.5858 -6.5841 -6.5841 -6.5756 -6.5756 -6.5576 -6.5576 -6.5564 -6.5564 -6.5506 -6.5506 -6.5448 -6.5448 -6.5400 -6.5400 -6.5355 -6.5355 -6.5309 -6.5309 -6.5282 -6.5282 -6.5278 -6.5278 -6.5251 -6.5251 -6.5217 -6.5217 -6.5179 -6.5179 3.5598 3.5598 5.6635 5.6635 5.9768 5.9768 6.0152 6.0152 6.5669 6.5669 6.6431 6.6431 7.7353 7.7353 8.0304 8.0304 9.0917 9.0917 9.2007 9.2007 9.3262 9.3262 9.3495 9.3495 9.5715 9.5715 9.5986 9.5986 9.6105 9.6105 9.6967 9.6967 9.7286 9.7286 9.7372 9.7372 9.7928 9.7928 9.8788 9.8788 10.1317 10.1317 10.1420 10.1420 10.2346 10.2346 10.3643 10.3643 10.4696 10.4696 10.4723 10.4723 10.6232 10.6232 10.6393 10.6393 10.7554 10.7554 10.7655 10.7655 10.8178 10.8178 11.1347 11.1347 11.2226 11.2226 11.3302 11.3302 11.5571 11.5571 11.5648 11.5648 11.6485 11.6485 11.6923 11.6923 11.7810 11.7810 11.8694 11.8694 12.0840 12.0840 12.3852 12.3852 12.5500 12.5500 12.7595 12.7595 12.7742 12.7742 12.7862 12.7862 13.5260 13.5260 13.6770 13.6770 14.1453 14.1453 14.2434 14.2434 14.4782 14.4782 14.8330 14.8330 15.4262 15.4262 15.4823 15.4823 15.5349 15.5349 15.7003 15.7003 15.8453 15.8453 15.8733 15.8733 15.9230 15.9230 15.9275 15.9275 15.9308 15.9308 15.9693 15.9693 16.2361 16.2361 16.2666 16.2666 16.3326 16.3326 16.3387 16.3387 16.4887 16.4887 16.5509 16.5509 16.8032 16.8032 16.9010 16.9010 16.9852 16.9852 17.0109 17.0109 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3374 ( 14264 PWs) bands (ev): -35.3970 -35.3970 -35.3944 -35.3944 -35.3935 -35.3935 -35.3934 -35.3934 -35.3912 -35.3912 -35.3911 -35.3911 -14.3847 -14.3841 -14.3814 -14.3814 -14.3751 -14.3745 -14.3730 -14.3730 -14.3720 -14.3720 -14.3602 -14.3602 -13.9126 -13.9126 -13.9068 -13.9063 -13.9044 -13.9044 -13.8984 -13.8984 -13.8892 -13.8891 -13.8891 -13.8888 -13.8418 -13.8418 -13.8365 -13.8365 -13.8259 -13.8259 -13.8184 -13.8184 -13.8084 -13.8081 -13.8057 -13.8055 -7.6110 -7.6110 -7.6104 -7.6059 -7.6035 -7.6015 -7.6015 -7.5987 -7.5987 -7.5978 -7.5945 -7.5945 -7.5712 -7.5685 -7.5671 -7.5671 -7.5663 -7.5660 -7.5660 -7.5646 -7.5626 -7.5626 -7.5614 -7.5614 -6.6018 -6.6018 -6.5929 -6.5929 -6.5890 -6.5863 -6.5821 -6.5821 -6.5815 -6.5815 -6.5792 -6.5749 -6.5599 -6.5599 -6.5571 -6.5571 -6.5514 -6.5514 -6.5494 -6.5494 -6.5425 -6.5417 -6.5399 -6.5368 -6.5328 -6.5328 -6.5299 -6.5299 -6.5270 -6.5260 -6.5256 -6.5256 -6.5232 -6.5232 -6.5228 -6.5206 3.9025 3.9025 4.8386 4.8386 6.1098 6.1098 6.1339 6.1717 6.4053 6.4053 6.4382 6.4923 8.0932 8.0932 8.8644 8.8644 8.9342 9.0481 9.0481 9.0521 9.2454 9.2454 9.2559 9.2835 9.2835 9.2992 9.5407 9.5811 9.5811 9.6229 9.6229 9.6611 9.7358 9.7956 9.9156 9.9156 9.9987 9.9987 10.0286 10.0488 10.0488 10.1049 10.1113 10.1113 10.2657 10.2787 10.2787 10.2991 10.4176 10.4176 10.4562 10.4562 10.5539 10.6791 10.7133 10.7432 10.7922 10.7922 10.8983 10.9934 11.0196 11.0792 11.0792 11.1389 11.1389 11.2056 11.3725 11.4142 11.4142 11.4584 11.4584 11.5292 11.6159 11.6690 11.6690 11.7821 11.7821 11.8471 11.8872 11.8872 11.9336 11.9336 11.9845 12.1456 12.1456 12.1909 12.4504 12.4504 12.4688 12.6005 13.6242 13.6242 13.7268 13.7268 13.9202 13.9963 14.1983 14.1983 14.3083 14.3083 14.5978 14.6368 14.7965 14.7965 15.3266 15.3266 15.3762 15.3807 15.3807 15.4138 15.4138 15.4277 15.4547 15.5053 15.7637 15.7637 15.8208 15.8208 15.9034 15.9276 15.9292 15.9292 15.9403 15.9419 15.9419 15.9827 15.9827 16.0142 16.1716 16.1716 16.2226 16.2226 16.3964 16.5571 16.5652 16.5652 16.6728 16.7306 16.7306 16.7643 16.8081 16.8081 16.8394 16.8394 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 14272 PWs) bands (ev): -35.3976 -35.3976 -35.3956 -35.3956 -35.3946 -35.3946 -35.3922 -35.3922 -35.3906 -35.3905 -35.3901 -35.3900 -14.3890 -14.3888 -14.3857 -14.3853 -14.3808 -14.3806 -14.3695 -14.3695 -14.3662 -14.3661 -14.3580 -14.3580 -13.9192 -13.9190 -13.9161 -13.9160 -13.9138 -13.9137 -13.8911 -13.8904 -13.8856 -13.8838 -13.8824 -13.8812 -13.8378 -13.8375 -13.8297 -13.8287 -13.8263 -13.8255 -13.8167 -13.8160 -13.8120 -13.8112 -13.8064 -13.8062 -7.6156 -7.6155 -7.6139 -7.6137 -7.6017 -7.6017 -7.5976 -7.5975 -7.5967 -7.5963 -7.5949 -7.5944 -7.5710 -7.5707 -7.5697 -7.5690 -7.5659 -7.5652 -7.5652 -7.5634 -7.5626 -7.5614 -7.5583 -7.5580 -6.6084 -6.6083 -6.5975 -6.5974 -6.5903 -6.5903 -6.5867 -6.5865 -6.5848 -6.5848 -6.5779 -6.5779 -6.5602 -6.5597 -6.5582 -6.5578 -6.5521 -6.5517 -6.5426 -6.5425 -6.5409 -6.5407 -6.5357 -6.5356 -6.5318 -6.5312 -6.5271 -6.5270 -6.5267 -6.5260 -6.5224 -6.5223 -6.5190 -6.5188 -6.5171 -6.5168 3.8818 3.8822 5.3576 5.3636 5.8426 5.8498 5.8732 5.8760 6.3727 6.3894 6.5546 6.5700 8.0758 8.0783 8.2071 8.2081 8.6523 8.6597 8.9366 8.9677 9.0870 9.1016 9.1344 9.1651 9.3884 9.3948 9.4118 9.4267 9.6440 9.6508 9.7364 9.7389 9.7802 9.8070 9.8259 9.8874 9.9767 10.0053 10.0581 10.0684 10.1227 10.2066 10.2164 10.2267 10.3261 10.3336 10.3995 10.4449 10.4771 10.4935 10.5678 10.5999 10.7072 10.7255 10.7883 10.8539 10.8691 10.8885 10.9012 10.9767 11.0326 11.0421 11.0962 11.1425 11.2472 11.3093 11.3404 11.3442 11.4779 11.5455 11.5986 11.6086 11.6735 11.7114 11.8273 11.8493 11.9821 12.0275 12.2272 12.2985 12.3857 12.4544 12.4687 12.5101 12.5979 12.5989 12.6811 12.7188 12.7460 12.8032 13.1496 13.1526 13.1570 13.2589 13.4571 13.5585 13.6146 13.7288 13.8761 13.9302 13.9656 14.0467 14.9079 14.9189 15.0899 15.1358 15.1834 15.2067 15.3537 15.3960 15.3982 15.4591 15.6300 15.6528 15.6853 15.7309 15.8823 15.9062 15.9670 15.9718 16.0489 16.0631 16.1164 16.1232 16.1751 16.1966 16.2383 16.2424 16.3268 16.3729 16.3968 16.4132 16.6164 16.6304 16.6689 16.6792 16.7435 16.7446 16.8430 16.8853 16.8909 16.9326 17.0104 17.0153 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3374 ( 14276 PWs) bands (ev): -35.3964 -35.3963 -35.3948 -35.3948 -35.3935 -35.3935 -35.3931 -35.3931 -35.3917 -35.3917 -35.3912 -35.3912 -14.3838 -14.3835 -14.3806 -14.3804 -14.3758 -14.3757 -14.3738 -14.3734 -14.3695 -14.3693 -14.3629 -14.3627 -13.9114 -13.9109 -13.9078 -13.9071 -13.9053 -13.9048 -13.8969 -13.8963 -13.8918 -13.8901 -13.8896 -13.8883 -13.8373 -13.8368 -13.8327 -13.8325 -13.8257 -13.8255 -13.8204 -13.8201 -13.8123 -13.8120 -13.8094 -13.8091 -7.6116 -7.6102 -7.6098 -7.6070 -7.6033 -7.6014 -7.6007 -7.5995 -7.5993 -7.5976 -7.5961 -7.5959 -7.5726 -7.5709 -7.5697 -7.5693 -7.5656 -7.5649 -7.5649 -7.5644 -7.5620 -7.5603 -7.5597 -7.5584 -6.6020 -6.6013 -6.5921 -6.5916 -6.5910 -6.5872 -6.5836 -6.5826 -6.5825 -6.5818 -6.5811 -6.5756 -6.5617 -6.5615 -6.5595 -6.5588 -6.5518 -6.5508 -6.5474 -6.5469 -6.5429 -6.5419 -6.5418 -6.5383 -6.5338 -6.5334 -6.5315 -6.5311 -6.5254 -6.5242 -6.5224 -6.5217 -6.5214 -6.5210 -6.5200 -6.5191 4.2132 4.2137 5.1097 5.1106 5.5635 5.5734 5.9895 6.0052 6.0540 6.0690 6.3372 6.3630 8.3501 8.3902 8.6878 8.7529 8.7656 8.8162 9.0111 9.0768 9.1060 9.1601 9.2029 9.2525 9.3792 9.4140 9.4468 9.4777 9.5773 9.5868 9.7045 9.7697 9.8405 9.8855 9.9015 9.9765 10.0030 10.0295 10.0444 10.0838 10.0969 10.1327 10.1930 10.2219 10.2571 10.2666 10.3157 10.3473 10.3938 10.4869 10.5239 10.5433 10.5945 10.6227 10.7479 10.7754 10.8710 10.9091 10.9652 11.0382 11.0580 11.0951 11.1342 11.1461 11.2004 11.2403 11.3040 11.3125 11.3830 11.3914 11.5195 11.5490 11.5717 11.6609 11.7469 11.8088 11.8753 11.8838 12.0011 12.0485 12.3540 12.4624 12.5140 12.5886 12.6481 12.7590 12.8063 12.8566 12.9105 13.0245 13.1648 13.2010 13.2286 13.2870 13.5600 13.6198 13.6678 13.7646 13.9617 14.0682 14.3203 14.3828 14.4886 14.5538 15.0425 15.0684 15.2224 15.2300 15.3048 15.3194 15.4684 15.5084 15.5680 15.5903 15.6588 15.7056 15.7568 15.8071 15.8507 15.8712 15.9441 15.9726 16.0864 16.1035 16.2549 16.2859 16.3327 16.3677 16.3943 16.4273 16.4551 16.4626 16.5037 16.5276 16.5623 16.5793 16.7131 16.7373 16.8006 16.8183 16.8309 16.8983 16.9311 16.9517 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.8749 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 14328 PWs) bands (ev): -35.3966 -35.3966 -35.3966 -35.3966 -35.3947 -35.3947 -35.3913 -35.3913 -35.3913 -35.3913 -35.3901 -35.3901 -14.3884 -14.3884 -14.3852 -14.3852 -14.3818 -14.3818 -14.3689 -14.3689 -14.3632 -14.3632 -14.3615 -14.3615 -13.9183 -13.9183 -13.9158 -13.9158 -13.9148 -13.9148 -13.8878 -13.8878 -13.8876 -13.8876 -13.8820 -13.8820 -13.8351 -13.8351 -13.8276 -13.8276 -13.8223 -13.8223 -13.8201 -13.8201 -13.8150 -13.8150 -13.8073 -13.8073 -7.6156 -7.6156 -7.6141 -7.6141 -7.6019 -7.6019 -7.5967 -7.5967 -7.5967 -7.5967 -7.5963 -7.5963 -7.5713 -7.5713 -7.5702 -7.5702 -7.5655 -7.5655 -7.5633 -7.5633 -7.5621 -7.5621 -7.5570 -7.5570 -6.6081 -6.6081 -6.5985 -6.5985 -6.5890 -6.5890 -6.5875 -6.5875 -6.5847 -6.5847 -6.5793 -6.5793 -6.5607 -6.5607 -6.5591 -6.5591 -6.5525 -6.5525 -6.5413 -6.5413 -6.5413 -6.5413 -6.5360 -6.5360 -6.5312 -6.5312 -6.5276 -6.5276 -6.5255 -6.5255 -6.5208 -6.5208 -6.5173 -6.5173 -6.5167 -6.5167 4.1325 4.1325 5.3255 5.3255 5.3444 5.3444 6.0879 6.0879 6.3200 6.3200 6.3668 6.3668 8.3196 8.3196 8.6401 8.6401 8.6425 8.6425 8.6515 8.6515 8.9050 8.9050 8.9916 8.9916 9.2811 9.2811 9.4338 9.4338 9.6524 9.6524 9.7847 9.7847 9.8217 9.8217 9.9362 9.9362 10.0029 10.0029 10.0892 10.0892 10.1125 10.1125 10.1788 10.1788 10.3209 10.3209 10.3677 10.3677 10.6497 10.6497 10.6811 10.6811 10.7644 10.7644 10.8870 10.8870 10.9202 10.9202 10.9862 10.9862 11.0967 11.0967 11.2744 11.2744 11.3757 11.3757 11.4647 11.4647 11.4889 11.4889 11.6126 11.6126 11.7177 11.7177 11.7599 11.7599 11.9635 11.9635 11.9770 11.9770 12.2941 12.2941 12.3244 12.3244 12.7378 12.7378 12.7422 12.7422 12.8480 12.8480 13.3600 13.3600 13.4979 13.4979 13.6838 13.6838 13.7383 13.7383 13.9062 13.9062 14.0755 14.0755 14.8396 14.8396 15.0278 15.0278 15.0824 15.0824 15.1471 15.1471 15.2001 15.2001 15.2529 15.2529 15.2774 15.2774 15.7008 15.7008 15.7153 15.7153 16.0911 16.0911 16.3657 16.3657 16.3978 16.3978 16.4224 16.4224 16.4591 16.4591 16.6804 16.6804 16.6928 16.6928 16.7673 16.7673 16.8226 16.8226 16.8254 16.8254 16.9233 16.9233 16.9773 16.9773 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.3374 ( 14340 PWs) bands (ev): -35.3956 -35.3955 -35.3955 -35.3955 -35.3935 -35.3935 -35.3924 -35.3924 -35.3924 -35.3924 -35.3912 -35.3912 -14.3832 -14.3832 -14.3799 -14.3799 -14.3769 -14.3767 -14.3733 -14.3733 -14.3673 -14.3673 -14.3657 -14.3651 -13.9102 -13.9102 -13.9082 -13.9073 -13.9057 -13.9057 -13.8945 -13.8945 -13.8937 -13.8928 -13.8889 -13.8889 -13.8348 -13.8337 -13.8289 -13.8289 -13.8274 -13.8264 -13.8199 -13.8199 -13.8167 -13.8167 -13.8107 -13.8107 -7.6122 -7.6094 -7.6094 -7.6079 -7.6033 -7.6009 -7.6009 -7.5997 -7.5997 -7.5974 -7.5970 -7.5970 -7.5733 -7.5716 -7.5708 -7.5702 -7.5651 -7.5651 -7.5634 -7.5634 -7.5613 -7.5613 -7.5583 -7.5583 -6.6016 -6.6016 -6.5923 -6.5911 -6.5911 -6.5876 -6.5835 -6.5835 -6.5830 -6.5822 -6.5822 -6.5761 -6.5626 -6.5626 -6.5601 -6.5601 -6.5512 -6.5512 -6.5459 -6.5459 -6.5434 -6.5431 -6.5420 -6.5394 -6.5337 -6.5337 -6.5320 -6.5320 -6.5238 -6.5238 -6.5212 -6.5206 -6.5198 -6.5198 -6.5193 -6.5191 4.4578 4.4578 5.3350 5.3350 5.5299 5.5299 5.5421 5.5593 6.0177 6.0177 6.0335 6.0638 8.7343 8.7343 8.7849 8.7864 8.8009 8.8009 8.8796 8.9033 8.9033 9.0005 9.1336 9.1336 9.4897 9.4897 9.5275 9.5786 9.5786 9.5932 9.6796 9.7951 9.7951 9.8108 9.8983 9.9366 9.9366 10.0380 10.0978 10.1053 10.1914 10.1914 10.2242 10.2242 10.2663 10.2663 10.4057 10.4057 10.4727 10.4727 10.5006 10.6329 10.6329 10.7275 10.7973 10.8490 10.8490 10.8870 10.9213 10.9213 11.1499 11.1499 11.2866 11.2866 11.2911 11.3197 11.3731 11.3945 11.3945 11.4786 11.4786 11.4813 11.6671 11.6671 11.7233 11.7233 11.9371 11.9507 11.9507 12.0016 12.1076 12.1076 12.1548 12.2076 12.7844 12.8673 12.8673 12.8844 13.1156 13.1156 13.3656 13.4217 13.4779 13.4779 13.6708 13.6708 13.7577 13.7577 13.9554 13.9554 14.2317 14.2629 14.2629 14.3836 15.1436 15.1436 15.1928 15.2145 15.3989 15.3989 15.4384 15.4384 15.4784 15.4918 15.4918 15.6029 15.6739 15.6739 15.6929 15.7656 16.1663 16.1663 16.1776 16.2006 16.2968 16.2968 16.4093 16.4093 16.4218 16.4387 16.4497 16.4497 16.5893 16.5976 16.5976 16.6052 16.7422 16.7577 16.7577 16.7709 16.7793 16.7793 17.0261 17.0261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.4092 ev ! total energy = -1957.17426030 Ry Harris-Foulkes estimate = -1957.17426031 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.87064720 Ry hartree contribution = 340.03155689 Ry xc contribution = -536.98303411 Ry ewald contribution = -1404.35189320 Ry smearing contrib. (-TS) = -0.00024268 Ry convergence has been achieved in 13 iterations Writing output data file ScSnPt.save init_run : 7.79s CPU 5.16s WALL ( 1 calls) electrons : 236.99s CPU 188.58s WALL ( 1 calls) Called by init_run: wfcinit : 5.22s CPU 3.53s WALL ( 1 calls) potinit : 0.30s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 181.61s CPU 158.32s WALL ( 14 calls) sum_band : 40.26s CPU 21.59s WALL ( 14 calls) v_of_rho : 0.76s CPU 0.40s WALL ( 14 calls) v_h : 0.04s CPU 0.03s WALL ( 14 calls) v_xc : 0.71s CPU 0.37s WALL ( 14 calls) newd : 13.67s CPU 7.63s WALL ( 14 calls) mix_rho : 0.70s CPU 0.38s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.22s WALL ( 174 calls) cegterg : 174.93s CPU 154.84s WALL ( 84 calls) Called by sum_band: sum_band:bec : 6.79s CPU 3.44s WALL ( 84 calls) addusdens : 6.33s CPU 3.86s WALL ( 14 calls) Called by *egterg: h_psi : 88.56s CPU 67.43s WALL ( 458 calls) s_psi : 12.92s CPU 12.85s WALL ( 458 calls) g_psi : 0.09s CPU 0.10s WALL ( 368 calls) cdiaghg : 57.50s CPU 57.86s WALL ( 446 calls) cegterg:over : 7.96s CPU 7.94s WALL ( 368 calls) cegterg:upda : 5.56s CPU 5.58s WALL ( 368 calls) cegterg:last : 2.07s CPU 2.09s WALL ( 84 calls) cdiaghg:chol : 3.37s CPU 3.41s WALL ( 446 calls) cdiaghg:inve : 2.61s CPU 2.62s WALL ( 446 calls) cdiaghg:para : 5.62s CPU 5.73s WALL ( 892 calls) Called by h_psi: h_psi:vloc : 63.16s CPU 45.94s WALL ( 458 calls) h_psi:vnl : 25.16s CPU 21.29s WALL ( 458 calls) add_vuspsi : 12.64s CPU 11.23s WALL ( 458 calls) General routines calbec : 20.64s CPU 14.19s WALL ( 542 calls) fft : 2.23s CPU 1.15s WALL ( 428 calls) ffts : 0.21s CPU 0.11s WALL ( 112 calls) fftw : 72.82s CPU 49.76s WALL ( 289528 calls) interpolate : 0.52s CPU 0.26s WALL ( 112 calls) Parallel routines fft_scatter : 55.92s CPU 39.55s WALL ( 290068 calls) PWSCF : 4m11.95s CPU 3m30.42s WALL This run was terminated on: 6:48:19 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=