Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:22:46 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 159 99 26 15473 7537 1042 Max 160 100 27 15482 7559 1049 Sum 5731 3571 955 557119 271573 37625 bravais-lattice index = 14 lattice parameter (alat) = 13.8819 a.u. unit-cell volume = 3664.0413 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 188.00 number of Kohn-Sham states= 226 kinetic-energy cutoff = 67.0000 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)= 13.881927 celldm(2)= 1.000000 celldm(3)= 1.581541 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 1.581541 ) 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 0.632295 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/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 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 Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7907705 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7907705 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7907705 ) isym = 5 120 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 = 6 120 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -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 ) ( -0.7907705 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 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 ) ( -0.7907705 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 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 ) ( -0.7907705 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2107649), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2107649), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2107649), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2107649), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 557119 G-vectors FFT dimensions: ( 96, 96, 150) Smooth grid: 271573 G-vectors FFT dimensions: ( 75, 75, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.50 Mb ( 1886, 226) NL pseudopotentials 7.14 Mb ( 943, 496) Each V/rho on FFT grid 0.70 Mb ( 46080) Each G-vector array 0.12 Mb ( 15475) G-vector shells 0.06 Mb ( 7260) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.02 Mb ( 1886, 904) Each subspace H/S matrix 0.78 Mb ( 226, 226) Each matrix 3.42 Mb ( 496, 2, 226) Arrays for rho mixing 5.62 Mb ( 46080, 8) Initial potential from superposition of free atoms starting charge 187.97255, renormalised to 188.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 13.4 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 3.1 total cpu time spent up to now is 67.2 secs total energy = -1160.90459554 Ry Harris-Foulkes estimate = -1161.77946661 Ry estimated scf accuracy < 1.28317796 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 4.0 total cpu time spent up to now is 102.0 secs total energy = -1160.77206913 Ry Harris-Foulkes estimate = -1162.42812510 Ry estimated scf accuracy < 4.16163891 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 3.8 total cpu time spent up to now is 132.3 secs total energy = -1161.47394628 Ry Harris-Foulkes estimate = -1161.52950153 Ry estimated scf accuracy < 0.11077070 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-05, avg # of iterations = 5.1 total cpu time spent up to now is 168.3 secs total energy = -1161.49211473 Ry Harris-Foulkes estimate = -1161.54500047 Ry estimated scf accuracy < 0.15161614 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-05, avg # of iterations = 2.0 total cpu time spent up to now is 193.9 secs total energy = -1161.51753910 Ry Harris-Foulkes estimate = -1161.51977817 Ry estimated scf accuracy < 0.00519052 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 9.1 total cpu time spent up to now is 237.7 secs total energy = -1161.51886898 Ry Harris-Foulkes estimate = -1161.51902470 Ry estimated scf accuracy < 0.00033215 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 2.6 total cpu time spent up to now is 265.9 secs total energy = -1161.51893197 Ry Harris-Foulkes estimate = -1161.51903138 Ry estimated scf accuracy < 0.00025589 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.0 total cpu time spent up to now is 290.8 secs total energy = -1161.51898000 Ry Harris-Foulkes estimate = -1161.51898319 Ry estimated scf accuracy < 0.00000812 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 321.3 secs total energy = -1161.51898248 Ry Harris-Foulkes estimate = -1161.51898360 Ry estimated scf accuracy < 0.00000240 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 2.9 total cpu time spent up to now is 349.3 secs total energy = -1161.51898308 Ry Harris-Foulkes estimate = -1161.51898314 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 379.8 secs total energy = -1161.51898313 Ry Harris-Foulkes estimate = -1161.51898313 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-12, avg # of iterations = 3.0 total cpu time spent up to now is 410.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33897 PWs) bands (ev): -44.7200 -44.7200 -44.7200 -44.7200 -44.5712 -44.5712 -44.5712 -44.5712 -16.7612 -16.7612 -16.7612 -16.7612 -16.6156 -16.6156 -16.6155 -16.6155 -16.5876 -16.5876 -16.5876 -16.5876 -16.5771 -16.5771 -16.5770 -16.5770 -16.4410 -16.4410 -16.4409 -16.4409 -16.4331 -16.4331 -16.4328 -16.4328 -7.2168 -7.2168 -7.0930 -7.0930 -5.9500 -5.9500 -5.9493 -5.9493 -5.8878 -5.8878 -5.8871 -5.8871 -5.7175 -5.7175 -5.7148 -5.7148 -5.6913 -5.6913 -5.6485 -5.6485 -5.6453 -5.6453 -5.4796 -5.4796 0.4493 0.4493 0.4745 0.4745 0.8772 0.8772 0.9106 0.9106 0.9406 0.9406 0.9738 0.9738 1.5403 1.5403 1.7052 1.7052 1.7208 1.7208 1.7532 1.7532 1.8725 1.8725 2.0386 2.0386 2.0452 2.0452 2.1035 2.1035 2.6229 2.6229 2.7288 2.7288 2.7612 2.7612 2.8409 2.8409 2.8571 2.8571 3.0147 3.0147 3.2120 3.2120 3.2257 3.2257 3.2963 3.2963 3.3516 3.3516 3.8303 3.8303 3.8438 3.8438 4.1363 4.1363 4.1556 4.1556 4.1575 4.1575 4.2189 4.2189 4.3211 4.3211 4.3401 4.3401 4.3489 4.3489 4.3755 4.3755 4.6125 4.6125 4.6816 4.6816 4.7552 4.7552 4.7896 4.7896 4.8241 4.8241 4.8692 4.8692 4.8904 4.8904 5.0036 5.0036 5.0075 5.0075 5.0800 5.0800 5.0861 5.0861 5.0906 5.0906 5.2373 5.2373 5.2383 5.2383 5.4045 5.4045 5.4958 5.4958 5.5445 5.5445 5.5894 5.5894 5.6250 5.6250 5.7333 5.7333 5.7459 5.7459 5.8541 5.8541 5.9058 5.9058 5.9061 5.9061 6.0593 6.0593 6.1757 6.1757 6.2235 6.2235 6.2527 6.2527 6.2692 6.2692 6.3309 6.3309 6.7104 6.7104 6.7250 6.7250 8.3609 8.3609 9.2261 9.2261 9.4003 9.4003 9.4330 9.4330 9.5239 9.5239 9.5403 9.5403 9.8639 9.8639 10.0153 10.0153 10.0583 10.0583 10.1504 10.1504 10.1832 10.1832 10.2532 10.2532 10.3738 10.3738 10.4305 10.4305 11.4738 11.4738 11.4838 11.4838 11.6117 11.6117 11.8775 11.8777 11.9913 11.9920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2108 ( 33945 PWs) bands (ev): -44.7200 -44.7200 -44.7200 -44.7200 -44.5712 -44.5712 -44.5712 -44.5712 -16.7612 -16.7612 -16.7612 -16.7612 -16.6156 -16.6156 -16.6155 -16.6155 -16.5876 -16.5876 -16.5876 -16.5876 -16.5771 -16.5771 -16.5771 -16.5771 -16.4409 -16.4409 -16.4409 -16.4409 -16.4330 -16.4330 -16.4329 -16.4329 -7.1884 -7.1884 -7.1268 -7.1268 -5.9374 -5.9374 -5.9366 -5.9366 -5.9072 -5.9072 -5.9065 -5.9065 -5.6964 -5.6964 -5.6934 -5.6934 -5.6628 -5.6628 -5.6596 -5.6596 -5.6362 -5.6362 -5.5305 -5.5305 0.4558 0.4558 0.4685 0.4685 0.8923 0.8923 0.9240 0.9240 0.9258 0.9258 0.9574 0.9574 1.6142 1.6142 1.7087 1.7087 1.7165 1.7165 1.7254 1.7254 1.8886 1.8886 1.9731 1.9731 2.0515 2.0515 2.0799 2.0799 2.6728 2.6728 2.7490 2.7490 2.7758 2.7758 2.8407 2.8407 2.8972 2.8972 2.9754 2.9754 3.1915 3.1915 3.2185 3.2185 3.2434 3.2434 3.2892 3.2892 3.8351 3.8351 3.8421 3.8421 4.1442 4.1442 4.1545 4.1545 4.1609 4.1609 4.1908 4.1908 4.3236 4.3236 4.3331 4.3331 4.3370 4.3370 4.3428 4.3428 4.6700 4.6700 4.6826 4.6826 4.7554 4.7554 4.8402 4.8402 4.8496 4.8496 4.8760 4.8760 4.9977 4.9977 5.0022 5.0022 5.0526 5.0526 5.0938 5.0938 5.1248 5.1248 5.1280 5.1280 5.2085 5.2085 5.3204 5.3204 5.3750 5.3750 5.4921 5.4921 5.5147 5.5147 5.5886 5.5886 5.5903 5.5903 5.6098 5.6098 5.7402 5.7402 5.7419 5.7419 5.9161 5.9161 5.9339 5.9339 6.0747 6.0747 6.1310 6.1310 6.2500 6.2500 6.2517 6.2517 6.2544 6.2544 6.3061 6.3061 6.7116 6.7116 6.7200 6.7200 8.6111 8.6111 9.0818 9.0818 9.4009 9.4009 9.4307 9.4307 9.4704 9.4704 9.4936 9.4936 9.9924 9.9924 10.0570 10.0570 10.1047 10.1047 10.1480 10.1480 10.1708 10.1708 10.2649 10.2649 10.2929 10.2929 10.3562 10.3562 11.2335 11.2335 11.5275 11.5275 11.7205 11.7205 11.7253 11.7253 12.1066 12.1092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 33905 PWs) bands (ev): -44.7200 -44.7200 -44.7200 -44.7200 -44.5712 -44.5712 -44.5712 -44.5712 -16.7612 -16.7612 -16.7612 -16.7612 -16.6156 -16.6156 -16.6155 -16.6155 -16.5876 -16.5876 -16.5876 -16.5876 -16.5771 -16.5770 -16.5770 -16.5770 -16.4409 -16.4409 -16.4409 -16.4409 -16.4330 -16.4330 -16.4329 -16.4329 -7.0645 -7.0634 -6.9461 -6.9451 -6.1241 -6.1216 -6.0533 -6.0495 -5.9771 -5.9769 -5.9058 -5.9053 -5.7877 -5.7859 -5.7334 -5.7296 -5.6987 -5.6956 -5.6538 -5.6533 -5.6257 -5.6250 -5.4953 -5.4944 0.7732 0.7784 0.7865 0.8011 1.1060 1.1075 1.1159 1.1198 1.1664 1.1742 1.2211 1.2230 1.6383 1.6689 1.7022 1.7083 1.7565 1.7699 1.7899 1.8011 1.9087 1.9157 1.9501 1.9792 1.9924 2.0054 2.0421 2.0601 2.2530 2.2654 2.4822 2.4999 2.5789 2.5862 2.6999 2.7082 2.7634 2.7874 2.8219 2.8751 3.1394 3.1697 3.2526 3.3052 3.3317 3.3454 3.4735 3.4908 3.4975 3.5334 3.5633 3.6232 3.6919 3.6919 3.7636 3.7743 3.9938 4.0041 4.0475 4.0532 4.0831 4.1115 4.1447 4.1747 4.3029 4.3037 4.3298 4.3795 4.4366 4.4375 4.4895 4.4994 4.6541 4.6815 4.7219 4.7320 4.7587 4.7679 4.8265 4.8478 4.8513 4.8818 4.9135 4.9707 4.9726 5.0487 5.0959 5.0989 5.1444 5.1535 5.2447 5.2747 5.2777 5.2920 5.3681 5.4064 5.4178 5.4379 5.4893 5.4900 5.5230 5.5381 5.7093 5.7314 5.7502 5.7692 5.7916 5.8598 5.9110 5.9167 5.9828 5.9876 6.0354 6.0926 6.1123 6.1365 6.2492 6.2768 6.3124 6.3442 6.4141 6.4434 6.5096 6.5114 6.6412 6.6832 6.7634 6.7675 6.8837 6.8862 6.9043 6.9355 8.7138 8.7154 8.8072 8.8184 8.9429 8.9849 9.0870 9.1568 9.1703 9.2191 9.3001 9.3094 9.4800 9.4854 9.5291 9.5376 9.6636 9.6990 9.9248 9.9429 9.9436 9.9782 10.0155 10.0169 10.4415 10.5030 10.7208 10.7708 11.5094 11.5546 11.8753 11.8865 11.9362 11.9403 12.0429 12.0538 12.2104 12.2618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2108 ( 33922 PWs) bands (ev): -44.7200 -44.7200 -44.7200 -44.7200 -44.5712 -44.5712 -44.5712 -44.5712 -16.7612 -16.7612 -16.7612 -16.7612 -16.6156 -16.6156 -16.6156 -16.6156 -16.5876 -16.5876 -16.5876 -16.5876 -16.5771 -16.5771 -16.5771 -16.5770 -16.4409 -16.4409 -16.4409 -16.4409 -16.4330 -16.4330 -16.4329 -16.4329 -7.0375 -7.0364 -6.9786 -6.9775 -6.1085 -6.1057 -6.0734 -6.0700 -5.9625 -5.9621 -5.9277 -5.9272 -5.7670 -5.7652 -5.7361 -5.7338 -5.6764 -5.6755 -5.6413 -5.6405 -5.6186 -5.6183 -5.5367 -5.5359 0.7752 0.7821 0.7826 0.7941 1.1077 1.1110 1.1142 1.1192 1.1765 1.1832 1.2062 1.2076 1.6674 1.6833 1.6962 1.7019 1.7740 1.7765 1.7873 1.7952 1.9334 1.9393 1.9550 1.9772 2.0078 2.0182 2.0366 2.0515 2.2848 2.2927 2.3912 2.3982 2.6257 2.6281 2.7015 2.7073 2.7285 2.7395 2.7768 2.7924 3.1897 3.1959 3.2394 3.2773 3.3910 3.4066 3.4647 3.5038 3.5277 3.5347 3.5541 3.5948 3.7036 3.7094 3.7484 3.7494 4.0085 4.0190 4.0345 4.0418 4.0964 4.1137 4.1301 4.1416 4.3056 4.3209 4.3214 4.3572 4.4485 4.4511 4.4751 4.4818 4.6666 4.6885 4.6979 4.7082 4.7692 4.7724 4.7977 4.8176 4.8856 4.8966 4.8990 4.9393 5.0590 5.0969 5.1090 5.1352 5.1840 5.1871 5.2534 5.2602 5.2865 5.3060 5.3566 5.3774 5.4253 5.4572 5.4810 5.4891 5.5504 5.5774 5.6568 5.6811 5.7727 5.7847 5.8041 5.8282 5.9107 5.9192 5.9461 5.9599 6.0703 6.1062 6.1113 6.1372 6.2475 6.2535 6.2774 6.2970 6.4263 6.4563 6.4804 6.4827 6.6704 6.6865 6.7233 6.7246 6.8939 6.9079 6.9133 6.9328 8.7644 8.7664 8.8054 8.8203 9.0251 9.0534 9.1356 9.1766 9.1962 9.2197 9.2816 9.2868 9.4636 9.4904 9.5420 9.5643 9.6566 9.6761 9.8330 9.8500 9.9025 9.9034 10.0027 10.0082 10.5588 10.5810 10.6391 10.6598 11.4992 11.5219 11.6785 11.6794 11.9654 11.9703 12.0616 12.0624 12.3426 12.3570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 33966 PWs) bands (ev): -44.7200 -44.7200 -44.7200 -44.7200 -44.5712 -44.5712 -44.5712 -44.5712 -16.7613 -16.7613 -16.7612 -16.7612 -16.6156 -16.6156 -16.6156 -16.6156 -16.5876 -16.5876 -16.5876 -16.5876 -16.5771 -16.5771 -16.5771 -16.5771 -16.4410 -16.4410 -16.4409 -16.4409 -16.4330 -16.4330 -16.4329 -16.4329 -6.7356 -6.7356 -6.6890 -6.6890 -6.4488 -6.4488 -6.4234 -6.4234 -6.0012 -6.0012 -5.9224 -5.9224 -5.8015 -5.8015 -5.7684 -5.7684 -5.6836 -5.6836 -5.6154 -5.6154 -5.6074 -5.6074 -5.5239 -5.5239 1.1023 1.1023 1.1290 1.1290 1.3053 1.3053 1.4018 1.4018 1.5640 1.5640 1.6096 1.6096 1.7480 1.7480 1.7848 1.7848 1.8403 1.8403 1.8651 1.8651 2.0230 2.0230 2.0367 2.0367 2.1331 2.1331 2.1779 2.1779 2.2208 2.2208 2.3140 2.3140 2.3629 2.3629 2.3841 2.3841 2.4923 2.4923 2.5739 2.5739 2.7366 2.7366 2.8223 2.8223 3.0111 3.0111 3.0837 3.0837 3.1135 3.1135 3.3395 3.3395 3.3895 3.3895 3.5838 3.5838 3.8923 3.8923 3.9998 3.9998 4.0325 4.0325 4.0874 4.0874 4.3676 4.3676 4.3955 4.3955 4.4384 4.4384 4.4442 4.4442 4.5450 4.5450 4.5679 4.5679 4.7177 4.7177 4.8168 4.8168 4.8727 4.8727 4.9297 4.9297 5.0889 5.0889 5.1584 5.1584 5.2022 5.2022 5.2635 5.2635 5.3856 5.3856 5.4114 5.4114 5.4358 5.4358 5.4953 5.4953 5.7650 5.7650 5.7776 5.7776 5.8910 5.8910 5.9421 5.9421 6.1238 6.1238 6.2035 6.2035 6.4258 6.4258 6.5407 6.5407 6.5695 6.5695 6.6450 6.6450 6.6859 6.6859 6.7607 6.7607 6.7824 6.7824 6.8154 6.8154 7.0102 7.0102 7.1462 7.1462 8.0126 8.0126 8.1201 8.1201 8.6172 8.6172 8.8334 8.8334 8.9895 8.9895 9.1172 9.1172 9.1295 9.1295 9.4143 9.4143 9.6101 9.6101 9.6536 9.6536 10.0533 10.0533 10.3708 10.3708 10.8929 10.8929 11.3249 11.3249 11.3710 11.3710 11.6668 11.6668 11.8001 11.8001 12.1465 12.1465 12.4290 12.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2108 ( 33944 PWs) bands (ev): -44.7200 -44.7200 -44.7200 -44.7200 -44.5712 -44.5712 -44.5712 -44.5712 -16.7612 -16.7612 -16.7612 -16.7612 -16.6156 -16.6156 -16.6156 -16.6156 -16.5876 -16.5876 -16.5876 -16.5876 -16.5771 -16.5771 -16.5771 -16.5771 -16.4410 -16.4410 -16.4409 -16.4409 -16.4330 -16.4330 -16.4329 -16.4329 -6.7205 -6.7205 -6.6964 -6.6964 -6.4520 -6.4520 -6.4383 -6.4383 -5.9848 -5.9848 -5.9463 -5.9463 -5.7820 -5.7820 -5.7621 -5.7621 -5.6605 -5.6605 -5.6237 -5.6237 -5.6014 -5.6014 -5.5525 -5.5525 1.1018 1.1018 1.1155 1.1155 1.3357 1.3357 1.3837 1.3837 1.5736 1.5736 1.5963 1.5963 1.7445 1.7445 1.7630 1.7630 1.8505 1.8505 1.8648 1.8648 2.0380 2.0380 2.0527 2.0527 2.1210 2.1210 2.1555 2.1555 2.2632 2.2632 2.3087 2.3087 2.3642 2.3642 2.3816 2.3816 2.5128 2.5128 2.5593 2.5593 2.7606 2.7606 2.8049 2.8049 2.9930 2.9930 3.0002 3.0002 3.2401 3.2401 3.3455 3.3455 3.3822 3.3822 3.5096 3.5096 3.9312 3.9312 3.9818 3.9818 4.0456 4.0456 4.0726 4.0726 4.3766 4.3766 4.4035 4.4035 4.4210 4.4210 4.4369 4.4369 4.5449 4.5449 4.5639 4.5639 4.7288 4.7288 4.7838 4.7838 4.8944 4.8944 4.9175 4.9175 5.1209 5.1209 5.1584 5.1584 5.2242 5.2242 5.2553 5.2553 5.3712 5.3712 5.3854 5.3854 5.4483 5.4483 5.4906 5.4906 5.7882 5.7882 5.8450 5.8450 5.8781 5.8781 5.9366 5.9366 6.1392 6.1392 6.1834 6.1834 6.4493 6.4493 6.4985 6.4985 6.5762 6.5762 6.6410 6.6410 6.6965 6.6965 6.7511 6.7511 6.7649 6.7649 6.7844 6.7844 7.0140 7.0140 7.0690 7.0690 8.1177 8.1177 8.1972 8.1972 8.6805 8.6805 8.7975 8.7975 8.8476 8.8476 8.9348 8.9348 9.2756 9.2756 9.4390 9.4390 9.6839 9.6839 9.6955 9.6955 10.0759 10.0759 10.2471 10.2471 10.9284 10.9284 11.1884 11.1884 11.4856 11.4856 11.6364 11.6364 11.8255 11.8255 11.9219 11.9219 12.5574 12.5574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 33978 PWs) bands (ev): -44.7200 -44.7200 -44.7200 -44.7200 -44.5712 -44.5712 -44.5712 -44.5712 -16.7613 -16.7613 -16.7612 -16.7612 -16.6156 -16.6156 -16.6156 -16.6156 -16.5876 -16.5876 -16.5876 -16.5876 -16.5771 -16.5771 -16.5771 -16.5771 -16.4410 -16.4410 -16.4409 -16.4409 -16.4331 -16.4331 -16.4329 -16.4329 -6.7940 -6.7920 -6.6955 -6.6948 -6.2856 -6.2793 -6.2650 -6.2568 -6.1923 -6.1764 -6.1731 -6.1689 -5.7337 -5.7301 -5.6878 -5.6855 -5.6652 -5.6615 -5.6518 -5.6486 -5.5806 -5.5771 -5.5218 -5.5212 1.1901 1.2102 1.2144 1.2318 1.2970 1.3065 1.4031 1.4064 1.5248 1.5344 1.5455 1.5631 1.6603 1.6822 1.7230 1.7303 1.7743 1.7950 1.8432 1.8535 1.9366 1.9433 1.9598 1.9803 2.0744 2.0948 2.1163 2.1307 2.1906 2.2145 2.2575 2.3151 2.3572 2.3693 2.3794 2.4099 2.4737 2.4992 2.6039 2.6550 2.9082 2.9090 2.9326 2.9945 3.0528 3.1004 3.1895 3.2430 3.3953 3.3965 3.4251 3.4390 3.5208 3.5596 3.5834 3.5999 3.7211 3.7321 3.7597 3.8084 3.9075 3.9489 3.9540 3.9834 4.1937 4.2292 4.2408 4.2656 4.3303 4.3543 4.3566 4.3939 4.6649 4.6904 4.6954 4.7421 4.7633 4.7964 4.8090 4.8096 4.8219 4.8382 4.8732 4.8797 4.9523 5.0080 5.0221 5.0863 5.1139 5.1464 5.1515 5.1564 5.2596 5.2910 5.2987 5.3027 5.7319 5.7753 5.8121 5.8126 5.8729 5.8845 5.9108 5.9287 6.0375 6.0478 6.0801 6.1426 6.2180 6.2192 6.2292 6.2569 6.2692 6.2780 6.3457 6.3473 6.4361 6.4661 6.5219 6.5375 6.5535 6.5671 6.6482 6.6674 6.8262 6.8520 6.8646 6.9583 6.9796 7.0103 7.0930 7.1785 8.3261 8.3466 8.3586 8.3786 8.6327 8.6753 8.6977 8.7096 8.9900 9.0018 9.0045 9.0320 9.1107 9.1752 9.2001 9.2312 9.3168 9.3179 9.3390 9.3393 9.9877 10.0678 10.5670 10.6033 11.0979 11.1766 11.2088 11.2396 11.5462 11.6062 11.6093 11.6430 11.8484 11.8509 11.8850 11.8966 12.3256 12.4041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2108 ( 33945 PWs) bands (ev): -44.7200 -44.7200 -44.7200 -44.7200 -44.5712 -44.5712 -44.5712 -44.5712 -16.7612 -16.7612 -16.7612 -16.7612 -16.6156 -16.6156 -16.6156 -16.6156 -16.5876 -16.5876 -16.5876 -16.5876 -16.5771 -16.5771 -16.5771 -16.5771 -16.4410 -16.4410 -16.4410 -16.4410 -16.4330 -16.4330 -16.4329 -16.4329 -6.7712 -6.7694 -6.7221 -6.7210 -6.2721 -6.2672 -6.2570 -6.2518 -6.2031 -6.1921 -6.1872 -6.1852 -5.7170 -5.7138 -5.6723 -5.6714 -5.6583 -5.6578 -5.6322 -5.6295 -5.5922 -5.5909 -5.5522 -5.5518 1.1930 1.2037 1.2142 1.2236 1.3183 1.3260 1.3751 1.3787 1.5225 1.5260 1.5622 1.5778 1.6717 1.6917 1.7177 1.7298 1.7925 1.8084 1.8391 1.8423 1.9390 1.9508 1.9577 1.9754 2.0741 2.0910 2.1079 2.1179 2.1704 2.1886 2.2430 2.2694 2.3673 2.3792 2.3898 2.4085 2.5120 2.5123 2.5920 2.6152 2.9459 2.9751 2.9755 3.0148 3.0936 3.1042 3.1570 3.2087 3.3869 3.3951 3.4167 3.4363 3.5293 3.5450 3.5752 3.5895 3.7114 3.7190 3.7627 3.7889 3.9290 3.9473 3.9616 3.9760 4.2099 4.2340 4.2386 4.2567 4.3242 4.3278 4.3770 4.3853 4.6781 4.6842 4.6942 4.7350 4.7635 4.7886 4.7921 4.8026 4.8395 4.8439 4.8714 4.8756 4.9840 5.0384 5.0530 5.0811 5.1085 5.1165 5.1393 5.1474 5.2512 5.2763 5.2949 5.3018 5.7299 5.7551 5.8128 5.8240 5.8699 5.8768 5.9332 5.9422 6.0635 6.0716 6.1138 6.1505 6.1956 6.2130 6.2357 6.2478 6.2640 6.2822 6.3472 6.3481 6.4197 6.4265 6.5297 6.5386 6.5759 6.5863 6.6465 6.6543 6.8272 6.8378 6.8529 6.8975 6.9784 6.9970 7.1095 7.1485 8.3552 8.3743 8.3926 8.4125 8.5923 8.6198 8.6892 8.7107 8.8748 8.8986 8.9130 8.9296 9.1825 9.2087 9.2829 9.2893 9.3956 9.3969 9.4809 9.4812 10.1214 10.2038 10.4700 10.4940 11.0508 11.0722 11.0792 11.1097 11.5889 11.6136 11.6203 11.6549 11.8494 11.8515 11.9200 11.9335 12.2584 12.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6577 ev ! total energy = -1161.51898313 Ry Harris-Foulkes estimate = -1161.51898313 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -403.47448008 Ry hartree contribution = 318.05839193 Ry xc contribution = -326.71000557 Ry ewald contribution = -749.39288942 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaPt2Se3.save init_run : 16.02s CPU 11.25s WALL ( 1 calls) electrons : 550.34s CPU 397.29s WALL ( 1 calls) Called by init_run: wfcinit : 12.42s CPU 8.63s WALL ( 1 calls) potinit : 0.48s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 410.51s CPU 322.31s WALL ( 13 calls) sum_band : 126.26s CPU 66.51s WALL ( 13 calls) v_of_rho : 0.92s CPU 0.50s WALL ( 13 calls) v_h : 0.06s CPU 0.04s WALL ( 13 calls) v_xc : 0.86s CPU 0.46s WALL ( 13 calls) newd : 12.17s CPU 7.67s WALL ( 13 calls) mix_rho : 0.71s CPU 0.38s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.16s CPU 1.14s WALL ( 216 calls) cegterg : 387.83s CPU 310.37s WALL ( 104 calls) Called by sum_band: sum_band:bec : 4.58s CPU 2.31s WALL ( 104 calls) addusdens : 9.58s CPU 6.53s WALL ( 13 calls) Called by *egterg: h_psi : 251.62s CPU 173.99s WALL ( 492 calls) s_psi : 22.63s CPU 22.60s WALL ( 492 calls) g_psi : 0.74s CPU 0.77s WALL ( 380 calls) cdiaghg : 52.54s CPU 53.21s WALL ( 476 calls) cegterg:over : 23.40s CPU 23.41s WALL ( 380 calls) cegterg:upda : 21.01s CPU 21.79s WALL ( 380 calls) cegterg:last : 7.58s CPU 7.59s WALL ( 104 calls) cdiaghg:chol : 3.59s CPU 3.63s WALL ( 476 calls) cdiaghg:inve : 2.69s CPU 2.69s WALL ( 476 calls) cdiaghg:para : 5.10s CPU 5.20s WALL ( 952 calls) Called by h_psi: h_psi:vloc : 207.00s CPU 129.78s WALL ( 492 calls) h_psi:vnl : 42.40s CPU 42.48s WALL ( 492 calls) add_vuspsi : 21.02s CPU 21.09s WALL ( 492 calls) General routines calbec : 43.95s CPU 32.88s WALL ( 596 calls) fft : 2.46s CPU 1.30s WALL ( 397 calls) ffts : 0.36s CPU 0.18s WALL ( 104 calls) fftw : 251.88s CPU 147.09s WALL ( 307372 calls) interpolate : 0.96s CPU 0.50s WALL ( 104 calls) Parallel routines fft_scatter : 67.65s CPU 50.77s WALL ( 307873 calls) PWSCF : 9m36.16s CPU 7m35.64s WALL This run was terminated on: 1:30:22 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=