Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:11 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 64 26 7 3918 1000 147 Max 65 27 8 3923 1029 154 Sum 4651 1893 535 282305 73191 10809 bravais-lattice index = 14 lattice parameter (alat) = 10.3198 a.u. unit-cell volume = 1854.9110 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 44.0000 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)= 10.319794 celldm(2)= 1.265702 celldm(3)= 1.333455 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.265702 0.000000 ) a(3) = ( 0.000000 0.000000 1.333455 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.790075 -0.000000 ) b(3) = ( 0.000000 0.000000 0.749931 ) PseudoPot. # 1 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6328511 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6667277 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6328511 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6667277 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6328511 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6667277 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6328511 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6667277 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2499771), wk = 0.0555556 k( 3) = ( 0.0000000 0.2633584 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2633584 0.2499771), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2499771), wk = 0.1111111 k( 7) = ( 0.2500000 0.2633584 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2633584 0.2499771), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2499771), wk = 0.0555556 k( 11) = ( -0.5000000 0.2633584 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2633584 0.2499771), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 282305 G-vectors FFT dimensions: ( 72, 90, 96) Smooth grid: 73191 G-vectors FFT dimensions: ( 45, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 262, 168) NL pseudopotentials 1.09 Mb ( 131, 544) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 3920) G-vector shells 0.01 Mb ( 1948) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 262, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.79 Mb ( 544, 2, 168) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 139.98013, renormalised to 140.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 57.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.2 secs total energy = -901.44961963 Ry Harris-Foulkes estimate = -902.72254768 Ry estimated scf accuracy < 1.72882100 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 4.6 total cpu time spent up to now is 33.9 secs total energy = -901.66495129 Ry Harris-Foulkes estimate = -903.48625667 Ry estimated scf accuracy < 4.27619751 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.8 total cpu time spent up to now is 44.7 secs total energy = -902.36395077 Ry Harris-Foulkes estimate = -902.37088253 Ry estimated scf accuracy < 0.01599688 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.14E-05, avg # of iterations = 15.7 total cpu time spent up to now is 68.5 secs total energy = -902.39899833 Ry Harris-Foulkes estimate = -902.40938015 Ry estimated scf accuracy < 0.02992214 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.14E-05, avg # of iterations = 5.5 total cpu time spent up to now is 79.2 secs total energy = -902.40068778 Ry Harris-Foulkes estimate = -902.40199343 Ry estimated scf accuracy < 0.00319414 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 6.9 total cpu time spent up to now is 95.2 secs total energy = -902.40158974 Ry Harris-Foulkes estimate = -902.40166857 Ry estimated scf accuracy < 0.00018085 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.3 total cpu time spent up to now is 105.0 secs total energy = -902.40164770 Ry Harris-Foulkes estimate = -902.40165659 Ry estimated scf accuracy < 0.00002108 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.8 total cpu time spent up to now is 115.3 secs total energy = -902.40165203 Ry Harris-Foulkes estimate = -902.40165293 Ry estimated scf accuracy < 0.00000215 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 3.9 total cpu time spent up to now is 127.5 secs total energy = -902.40165280 Ry Harris-Foulkes estimate = -902.40165282 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 3.9 total cpu time spent up to now is 141.7 secs total energy = -902.40165284 Ry Harris-Foulkes estimate = -902.40165285 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.8 total cpu time spent up to now is 152.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9115 PWs) bands (ev): -27.3482 -27.3482 -27.3366 -27.3366 -27.3361 -27.3361 -27.3266 -27.3266 -8.4466 -8.4466 -8.4195 -8.4195 -8.4178 -8.4178 -8.3663 -8.3663 -7.0748 -7.0748 -7.0612 -7.0612 -7.0470 -7.0470 -7.0332 -7.0332 -6.9844 -6.9844 -6.9428 -6.9428 -6.9185 -6.9185 -6.8800 -6.8800 3.5953 3.5953 5.1513 5.1513 5.6600 5.6600 5.8567 5.8567 7.6411 7.6411 7.8007 7.8007 7.8574 7.8574 8.3274 8.3274 8.9156 8.9156 8.9671 8.9671 9.1859 9.1859 9.2875 9.2875 9.5180 9.5180 9.6830 9.6830 9.7133 9.7133 9.8776 9.8776 10.0302 10.0302 10.0353 10.0353 10.0454 10.0454 10.1259 10.1259 10.1724 10.1724 10.3059 10.3059 10.3399 10.3399 10.5595 10.5595 10.6154 10.6154 10.7516 10.7516 10.8640 10.8640 10.9249 10.9249 11.0094 11.0094 11.0705 11.0705 11.2942 11.2942 11.3573 11.3573 11.4716 11.4716 11.5082 11.5082 11.6326 11.6326 11.6551 11.6551 12.0399 12.0399 12.1524 12.1524 12.1970 12.1970 12.2923 12.2923 12.3584 12.3584 12.5545 12.5545 12.5624 12.5624 12.7638 12.7638 12.8474 12.8474 13.0884 13.0884 13.1652 13.1652 13.1911 13.1911 13.3281 13.3281 13.3887 13.3887 13.8907 13.8907 14.0520 14.0520 14.6337 14.6337 14.8655 14.8655 15.1029 15.1029 15.6173 15.6173 15.6319 15.6319 15.7479 15.7479 16.2159 16.2159 16.6743 16.6743 17.0810 17.0810 17.2438 17.2438 17.4691 17.4691 17.5423 17.5423 17.7089 17.7089 17.8002 17.8002 18.0409 18.0409 18.7838 18.7838 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 9157 PWs) bands (ev): -27.3452 -27.3452 -27.3391 -27.3391 -27.3341 -27.3341 -27.3291 -27.3291 -8.4390 -8.4390 -8.4249 -8.4249 -8.4052 -8.4052 -8.3789 -8.3789 -7.0734 -7.0734 -7.0557 -7.0557 -7.0281 -7.0281 -7.0126 -7.0126 -6.9872 -6.9872 -6.9563 -6.9563 -6.9289 -6.9289 -6.9048 -6.9048 3.8875 3.8875 4.6066 4.6066 5.7310 5.7310 5.8787 5.8787 7.8090 7.8090 7.9428 7.9428 8.1651 8.1651 8.2227 8.2227 8.4847 8.4847 8.6704 8.6704 9.3134 9.3134 9.3967 9.3967 9.5021 9.5021 9.5492 9.5492 9.8048 9.8048 9.9029 9.9029 9.9168 9.9168 9.9749 9.9749 10.0101 10.0101 10.0976 10.0976 10.2169 10.2169 10.3251 10.3251 10.3396 10.3396 10.4696 10.4696 10.7293 10.7293 10.7713 10.7713 10.8412 10.8412 10.9460 10.9460 11.1180 11.1180 11.1953 11.1953 11.2660 11.2660 11.3677 11.3677 11.4391 11.4391 11.5455 11.5455 11.6558 11.6558 11.9476 11.9476 12.0498 12.0498 12.1501 12.1501 12.1650 12.1650 12.3483 12.3483 12.4195 12.4195 12.5978 12.5978 12.6924 12.6924 12.8360 12.8360 12.8887 12.8887 12.9128 12.9128 13.0897 13.0897 13.2531 13.2531 13.4870 13.4870 13.7863 13.7863 14.1130 14.1130 14.2624 14.2624 14.5362 14.5362 14.6261 14.6261 14.7985 14.7985 15.0521 15.0521 15.5332 15.5332 15.9829 15.9829 16.0057 16.0057 16.3773 16.3773 16.6784 16.6784 16.8875 16.8875 16.9046 16.9046 17.4248 17.4248 17.6801 17.6801 17.9500 17.9500 18.5484 18.5484 18.5698 18.5698 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634-0.0000 ( 9146 PWs) bands (ev): -27.3453 -27.3453 -27.3395 -27.3395 -27.3337 -27.3337 -27.3290 -27.3290 -8.4394 -8.4394 -8.4259 -8.4259 -8.4049 -8.4049 -8.3791 -8.3791 -7.0707 -7.0707 -7.0551 -7.0551 -7.0330 -7.0330 -7.0239 -7.0239 -6.9905 -6.9905 -6.9698 -6.9698 -6.9085 -6.9085 -6.8926 -6.8926 3.9731 3.9731 4.9278 4.9278 5.3818 5.3818 5.7738 5.7738 7.6008 7.6008 7.7664 7.7664 8.1716 8.1716 8.7766 8.7766 8.9016 8.9016 9.0659 9.0659 9.2419 9.2419 9.3778 9.3778 9.4405 9.4405 9.5108 9.5108 9.7533 9.7533 9.8129 9.8129 9.8852 9.8852 9.9449 9.9449 10.0466 10.0466 10.0967 10.0967 10.1410 10.1410 10.2575 10.2575 10.3177 10.3177 10.4406 10.4406 10.4569 10.4569 10.5485 10.5485 10.7027 10.7027 10.8115 10.8115 10.9703 10.9703 11.0779 11.0779 11.2824 11.2824 11.3184 11.3184 11.3867 11.3867 11.5350 11.5350 11.6229 11.6229 11.7144 11.7144 11.9332 11.9332 12.0388 12.0388 12.1388 12.1388 12.3130 12.3130 12.3144 12.3144 12.3940 12.3940 12.4638 12.4638 12.6479 12.6479 12.8231 12.8231 12.9258 12.9258 12.9690 12.9690 13.1520 13.1520 13.6489 13.6489 13.8590 13.8590 14.1364 14.1364 14.4340 14.4340 14.8835 14.8835 15.3022 15.3022 15.3597 15.3597 15.7963 15.7963 15.8847 15.8847 15.9269 15.9269 16.5096 16.5096 16.7147 16.7147 16.8476 16.8476 16.9270 16.9270 17.0679 17.0679 17.3435 17.3435 17.9183 17.9183 18.1608 18.1608 18.4288 18.4288 18.7196 18.7197 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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634 0.2500 ( 9125 PWs) bands (ev): -27.3424 -27.3424 -27.3368 -27.3368 -27.3366 -27.3366 -27.3316 -27.3316 -8.4305 -8.4305 -8.4149 -8.4149 -8.4117 -8.4117 -8.3901 -8.3901 -7.0603 -7.0603 -7.0422 -7.0422 -7.0295 -7.0295 -7.0198 -7.0198 -6.9797 -6.9797 -6.9664 -6.9664 -6.9317 -6.9317 -6.9192 -6.9192 4.2387 4.2387 4.8937 4.8937 5.1115 5.1115 5.5416 5.5416 7.8284 7.8284 8.0966 8.0966 8.1600 8.1600 8.6537 8.6537 8.7281 8.7281 8.8873 8.8873 9.3092 9.3092 9.4088 9.4088 9.5637 9.5637 9.6594 9.6594 9.6949 9.6949 9.7594 9.7594 9.8018 9.8018 9.9474 9.9474 9.9750 9.9750 10.0311 10.0311 10.1504 10.1504 10.2115 10.2115 10.2755 10.2755 10.3232 10.3232 10.4736 10.4736 10.5931 10.5931 10.6296 10.6296 10.7584 10.7584 11.0787 11.0787 11.2436 11.2436 11.3207 11.3207 11.4461 11.4461 11.4928 11.4928 11.6277 11.6277 11.7116 11.7116 11.7989 11.7989 11.9086 11.9086 12.0305 12.0305 12.1833 12.1833 12.2362 12.2362 12.4226 12.4226 12.4879 12.4879 12.5275 12.5275 12.6462 12.6462 12.7692 12.7692 12.9796 12.9796 13.0934 13.0934 13.1743 13.1743 13.5774 13.5774 13.8126 13.8126 13.9872 13.9872 14.2766 14.2766 14.7529 14.7529 15.0621 15.0621 15.2185 15.2185 15.5697 15.5697 15.7026 15.7026 15.8016 15.8016 16.2197 16.2197 16.7726 16.7726 16.8466 16.8466 17.0931 17.0931 17.3150 17.3150 17.4096 17.4096 17.7605 17.7605 18.0784 18.0784 18.5228 18.5228 18.5918 18.5918 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 9142 PWs) bands (ev): -27.3470 -27.3470 -27.3401 -27.3401 -27.3327 -27.3327 -27.3274 -27.3274 -8.4452 -8.4452 -8.4309 -8.4309 -8.4049 -8.4049 -8.3734 -8.3734 -7.0728 -7.0728 -7.0594 -7.0594 -7.0492 -7.0492 -7.0376 -7.0376 -6.9863 -6.9863 -6.9557 -6.9557 -6.9104 -6.9104 -6.8846 -6.8846 3.9114 3.9114 5.2610 5.2610 5.3443 5.3443 5.8886 5.8886 7.7663 7.7663 7.8551 7.8551 8.0445 8.0445 8.4712 8.4712 8.8114 8.8114 9.0593 9.0593 9.0880 9.0880 9.1068 9.1068 9.3742 9.3742 9.5782 9.5782 9.7470 9.7470 9.7985 9.7985 9.8209 9.8209 9.9044 9.9044 9.9595 9.9595 10.1417 10.1417 10.1797 10.1797 10.2704 10.2704 10.4035 10.4035 10.4812 10.4812 10.5805 10.5805 10.7389 10.7389 10.8165 10.8165 11.0010 11.0010 11.0914 11.0914 11.1611 11.1611 11.3463 11.3463 11.4059 11.4059 11.5394 11.5394 11.6953 11.6953 11.7429 11.7429 11.9022 11.9022 11.9539 11.9539 11.9763 11.9763 12.1243 12.1243 12.3604 12.3604 12.4002 12.4002 12.4847 12.4847 12.6247 12.6247 12.7348 12.7348 12.8670 12.8670 12.9332 12.9332 13.0465 13.0465 13.1999 13.1999 13.2394 13.2394 13.4253 13.4253 13.5182 13.5182 14.0737 14.0737 14.4401 14.4401 14.6658 14.6658 14.9103 14.9103 15.2799 15.2799 15.7693 15.7693 16.0308 16.0308 16.3558 16.3558 16.5338 16.5338 17.0812 17.0812 17.1891 17.1891 17.2588 17.2588 17.4711 17.4711 17.8267 17.8267 18.0578 18.0578 18.1724 18.1724 18.6319 18.6319 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 0.9648 0.9648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2500 ( 9168 PWs) bands (ev): -27.3443 -27.3443 -27.3400 -27.3400 -27.3332 -27.3332 -27.3297 -27.3297 -8.4379 -8.4379 -8.4280 -8.4280 -8.4025 -8.4025 -8.3841 -8.3841 -7.0703 -7.0703 -7.0561 -7.0561 -7.0318 -7.0318 -7.0212 -7.0212 -6.9865 -6.9865 -6.9643 -6.9643 -6.9235 -6.9235 -6.9068 -6.9068 4.1648 4.1648 4.7645 4.7645 5.5799 5.5799 5.7986 5.7986 7.8602 7.8602 7.9739 7.9739 8.0166 8.0166 8.4099 8.4099 8.6624 8.6624 8.7307 8.7307 9.1157 9.1157 9.2683 9.2683 9.4961 9.4961 9.6447 9.6447 9.6897 9.6897 9.7591 9.7591 9.8493 9.8493 9.9017 9.9017 10.0155 10.0155 10.0788 10.0788 10.1586 10.1586 10.2542 10.2542 10.3043 10.3043 10.4237 10.4237 10.6552 10.6552 10.7216 10.7216 10.8329 10.8329 10.9737 10.9737 11.1646 11.1646 11.3166 11.3166 11.3824 11.3824 11.4925 11.4925 11.6343 11.6343 11.6693 11.6693 11.7442 11.7442 11.9312 11.9312 11.9778 11.9778 12.1408 12.1408 12.2414 12.2414 12.2825 12.2825 12.4077 12.4077 12.4835 12.4835 12.6524 12.6524 12.8384 12.8384 12.9017 12.9017 12.9945 12.9945 13.0815 13.0815 13.1635 13.1635 13.2682 13.2682 13.5658 13.5658 13.6716 13.6716 13.7545 13.7545 14.2162 14.2162 14.3633 14.3633 15.1819 15.1819 15.3142 15.3142 15.3582 15.3582 16.2357 16.2357 16.4064 16.4064 16.5307 16.5307 16.9467 16.9467 17.0082 17.0082 17.2769 17.2769 17.4143 17.4143 17.6119 17.6119 17.9530 17.9530 18.3299 18.3299 18.3485 18.3485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634-0.0000 ( 9152 PWs) bands (ev): -27.3445 -27.3445 -27.3405 -27.3405 -27.3327 -27.3327 -27.3295 -27.3295 -8.4387 -8.4387 -8.4293 -8.4293 -8.4021 -8.4021 -8.3842 -8.3842 -7.0699 -7.0699 -7.0576 -7.0576 -7.0384 -7.0384 -7.0293 -7.0293 -6.9894 -6.9894 -6.9732 -6.9732 -6.9055 -6.9055 -6.8936 -6.8936 4.2498 4.2498 5.0088 5.0088 5.4540 5.4540 5.7447 5.7447 7.3764 7.3764 7.7901 7.7901 8.4686 8.4686 8.6722 8.6722 8.7146 8.7146 8.9060 8.9060 9.1233 9.1233 9.2797 9.2797 9.3747 9.3747 9.5800 9.5800 9.7287 9.7287 9.7765 9.7765 9.8188 9.8188 9.9044 9.9044 9.9941 9.9941 10.0886 10.0886 10.1389 10.1389 10.2241 10.2241 10.2772 10.2772 10.4182 10.4182 10.4896 10.4896 10.5895 10.5895 10.6796 10.6796 10.8261 10.8261 11.0806 11.0806 11.1738 11.1738 11.3128 11.3128 11.3828 11.3828 11.4941 11.4941 11.6157 11.6157 11.7395 11.7395 11.8674 11.8674 11.9585 11.9585 12.0316 12.0316 12.1115 12.1115 12.2213 12.2213 12.2659 12.2659 12.4583 12.4583 12.4987 12.4987 12.6435 12.6435 12.7064 12.7064 12.9268 12.9268 13.1291 13.1291 13.2713 13.2713 13.4077 13.4077 13.7278 13.7278 13.9677 13.9677 14.0954 14.0954 14.5936 14.5936 14.9545 14.9545 15.2466 15.2466 15.6106 15.6106 16.0142 16.0142 16.1675 16.1675 16.5760 16.5760 16.7616 16.7616 16.9479 16.9479 17.0361 17.0361 17.2644 17.2644 17.4198 17.4198 17.7885 17.7885 17.9527 17.9527 18.2713 18.2713 18.4138 18.4138 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 0.5167 0.5167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2634 0.2500 ( 9132 PWs) bands (ev): -27.3418 -27.3418 -27.3385 -27.3385 -27.3348 -27.3348 -27.3320 -27.3320 -8.4301 -8.4301 -8.4207 -8.4207 -8.4074 -8.4074 -8.3940 -8.3940 -7.0620 -7.0620 -7.0499 -7.0499 -7.0309 -7.0309 -7.0244 -7.0244 -6.9792 -6.9792 -6.9685 -6.9685 -6.9277 -6.9277 -6.9184 -6.9184 4.4781 4.4781 5.0001 5.0001 5.2215 5.2215 5.5512 5.5512 7.6737 7.6737 7.9888 7.9888 8.3493 8.3493 8.5790 8.5790 8.6960 8.6960 8.8062 8.8062 9.1607 9.1607 9.3434 9.3434 9.4273 9.4273 9.4830 9.4830 9.6715 9.6715 9.7659 9.7659 9.8071 9.8071 9.8983 9.8983 9.9534 9.9534 10.0326 10.0326 10.0735 10.0735 10.1388 10.1388 10.2480 10.2480 10.3452 10.3452 10.4701 10.4701 10.5552 10.5552 10.6583 10.6583 10.8243 10.8243 11.2046 11.2046 11.2642 11.2642 11.3852 11.3852 11.4620 11.4620 11.5966 11.5966 11.6867 11.6867 11.7498 11.7498 11.8403 11.8403 11.9564 11.9564 12.0886 12.0886 12.1719 12.1719 12.2902 12.2902 12.3506 12.3506 12.4429 12.4429 12.5795 12.5795 12.6779 12.6779 12.7911 12.7911 12.9174 12.9174 13.0993 13.0993 13.1731 13.1731 13.5283 13.5283 13.6708 13.6708 14.0699 14.0699 14.2460 14.2460 14.4516 14.4516 14.8094 14.8094 15.0471 15.0471 15.5035 15.5035 15.8284 15.8284 15.9474 15.9474 16.5077 16.5077 16.6912 16.6912 16.9018 16.9018 17.0049 17.0049 17.0956 17.0956 17.3012 17.3012 17.9687 17.9687 18.2212 18.2212 18.3919 18.3919 18.5264 18.5264 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 9162 PWs) bands (ev): -27.3439 -27.3439 -27.3439 -27.3439 -27.3296 -27.3296 -27.3296 -27.3296 -8.4403 -8.4403 -8.4403 -8.4403 -8.3891 -8.3891 -8.3891 -8.3891 -7.0628 -7.0628 -7.0628 -7.0628 -7.0493 -7.0493 -7.0493 -7.0493 -6.9762 -6.9762 -6.9762 -6.9762 -6.8966 -6.8966 -6.8966 -6.8966 4.6570 4.6570 4.6570 4.6570 5.5798 5.5798 5.5798 5.5798 8.2119 8.2119 8.2119 8.2119 8.2625 8.2625 8.2625 8.2625 8.6993 8.6993 8.6993 8.6993 9.0022 9.0022 9.0022 9.0022 9.4545 9.4545 9.4545 9.4545 9.7057 9.7057 9.7057 9.7057 9.8154 9.8154 9.8154 9.8154 9.9966 9.9966 9.9966 9.9966 10.2701 10.2701 10.2701 10.2701 10.3611 10.3611 10.3611 10.3611 10.6097 10.6097 10.6097 10.6097 10.8421 10.8421 10.8421 10.8421 11.1399 11.1399 11.1399 11.1399 11.4742 11.4742 11.4742 11.4742 11.6709 11.6709 11.6709 11.6709 11.7484 11.7484 11.7484 11.7484 12.0363 12.0363 12.0363 12.0363 12.2649 12.2649 12.2649 12.2649 12.4487 12.4487 12.4487 12.4487 12.7770 12.7770 12.7770 12.7770 12.9964 12.9964 12.9964 12.9964 13.2111 13.2111 13.2111 13.2111 13.3793 13.3793 13.3793 13.3793 13.5558 13.5558 13.5558 13.5558 13.9305 13.9305 13.9305 13.9305 15.1342 15.1342 15.1342 15.1342 15.8776 15.8776 15.8776 15.8776 16.5967 16.5967 16.5967 16.5967 17.0366 17.0366 17.0366 17.0366 17.3985 17.3985 17.3985 17.3985 18.2718 18.2718 18.2718 18.2718 18.3415 18.3415 18.3415 18.3415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.2500 ( 9138 PWs) bands (ev): -27.3421 -27.3421 -27.3421 -27.3421 -27.3313 -27.3313 -27.3313 -27.3313 -8.4338 -8.4338 -8.4338 -8.4338 -8.3946 -8.3946 -8.3946 -8.3946 -7.0610 -7.0610 -7.0610 -7.0610 -7.0340 -7.0340 -7.0340 -7.0340 -6.9780 -6.9780 -6.9780 -6.9780 -6.9138 -6.9138 -6.9138 -6.9138 4.7532 4.7532 4.7532 4.7532 5.4715 5.4715 5.4715 5.4715 8.1059 8.1059 8.1059 8.1059 8.2765 8.2765 8.2765 8.2765 8.6092 8.6092 8.6092 8.6092 9.1145 9.1145 9.1145 9.1145 9.4389 9.4389 9.4389 9.4389 9.7452 9.7452 9.7452 9.7452 9.8585 9.8585 9.8585 9.8585 9.9742 9.9742 9.9742 9.9742 10.2122 10.2122 10.2122 10.2122 10.2875 10.2875 10.2875 10.2875 10.6882 10.6882 10.6882 10.6882 10.7743 10.7743 10.7743 10.7743 11.3487 11.3487 11.3487 11.3487 11.5039 11.5039 11.5039 11.5039 11.6756 11.6756 11.6756 11.6756 11.8494 11.8494 11.8494 11.8494 12.0461 12.0461 12.0461 12.0461 12.3367 12.3367 12.3367 12.3367 12.4280 12.4280 12.4280 12.4280 12.8424 12.8424 12.8424 12.8424 12.9823 12.9823 12.9823 12.9823 13.1387 13.1387 13.1387 13.1387 13.2866 13.2866 13.2866 13.2866 13.4331 13.4331 13.4331 13.4331 14.0125 14.0125 14.0125 14.0125 15.4138 15.4138 15.4138 15.4138 15.7917 15.7917 15.7917 15.7917 16.1929 16.1929 16.1929 16.1929 16.8849 16.8849 16.8849 16.8849 17.6880 17.6880 17.6880 17.6880 17.8155 17.8155 17.8155 17.8155 18.3194 18.3194 18.3194 18.3194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2634 0.0000 ( 9156 PWs) bands (ev): -27.3426 -27.3426 -27.3426 -27.3426 -27.3308 -27.3308 -27.3308 -27.3308 -8.4359 -8.4359 -8.4346 -8.4346 -8.3950 -8.3950 -8.3937 -8.3937 -7.0674 -7.0674 -7.0605 -7.0605 -7.0446 -7.0446 -7.0362 -7.0362 -6.9832 -6.9832 -6.9804 -6.9804 -6.8992 -6.8992 -6.8979 -6.8979 4.8157 4.8157 4.8194 4.8194 5.6164 5.6164 5.6177 5.6177 7.4411 7.4411 7.4637 7.4637 8.5940 8.5940 8.6267 8.6267 8.7721 8.7721 8.8131 8.8131 9.1119 9.1119 9.1180 9.1180 9.3248 9.3248 9.3518 9.3518 9.6958 9.6958 9.7463 9.7463 9.7836 9.7836 9.8681 9.8681 9.9836 9.9836 10.0138 10.0138 10.2086 10.2086 10.2338 10.2338 10.3327 10.3327 10.4147 10.4147 10.5461 10.5461 10.6064 10.6064 10.7075 10.7075 10.9342 10.9342 11.1256 11.1256 11.2431 11.2431 11.3442 11.3442 11.3880 11.3880 11.5614 11.5614 11.6099 11.6099 11.7073 11.7073 11.7146 11.7146 11.9805 11.9805 11.9927 11.9927 12.1851 12.1851 12.1881 12.1881 12.3872 12.3872 12.4048 12.4048 12.6313 12.6313 12.6459 12.6459 12.9991 12.9991 13.0215 13.0215 13.1747 13.1747 13.2336 13.2336 13.3925 13.3925 13.4551 13.4551 13.7536 13.7536 13.8598 13.8598 14.3280 14.3280 14.7032 14.7032 15.0898 15.0898 15.3354 15.3354 16.2466 16.2466 16.3154 16.3154 16.6001 16.6001 16.6471 16.6471 16.9773 16.9773 17.0260 17.0260 17.2766 17.2766 17.3154 17.3154 17.5509 17.5509 17.5611 17.5611 18.4327 18.4327 18.4395 18.4395 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2634 0.2500 ( 9150 PWs) bands (ev): -27.3403 -27.3403 -27.3403 -27.3403 -27.3331 -27.3331 -27.3331 -27.3331 -8.4277 -8.4277 -8.4266 -8.4266 -8.4020 -8.4020 -8.4010 -8.4010 -7.0615 -7.0615 -7.0584 -7.0584 -7.0337 -7.0337 -7.0296 -7.0296 -6.9752 -6.9752 -6.9730 -6.9730 -6.9215 -6.9215 -6.9203 -6.9203 4.9350 4.9350 4.9379 4.9379 5.4273 5.4273 5.4293 5.4293 7.7164 7.7164 7.7269 7.7269 8.3901 8.3901 8.4150 8.4150 8.8038 8.8038 8.8265 8.8265 9.1461 9.1461 9.1650 9.1650 9.3479 9.3479 9.3483 9.3483 9.6865 9.6865 9.6962 9.6962 9.7786 9.7786 9.8195 9.8195 9.9834 9.9834 10.0198 10.0198 10.1142 10.1142 10.1720 10.1720 10.2421 10.2421 10.2644 10.2644 10.4201 10.4201 10.4543 10.4543 10.6517 10.6517 10.7058 10.7058 11.1841 11.1841 11.2032 11.2032 11.3607 11.3607 11.4433 11.4433 11.7085 11.7085 11.7758 11.7758 11.8717 11.8717 11.8886 11.8886 11.9623 11.9623 12.0645 12.0645 12.2208 12.2208 12.2748 12.2748 12.4029 12.4029 12.4737 12.4737 12.6254 12.6254 12.7193 12.7193 13.0380 13.0380 13.0528 13.0528 13.1647 13.1647 13.2324 13.2324 13.4845 13.4845 13.6723 13.6723 14.0803 14.0803 14.2439 14.2439 14.2825 14.2825 14.5323 14.5323 14.8505 14.8505 15.0488 15.0488 16.0246 16.0246 16.0346 16.0346 16.2785 16.2785 16.3494 16.3494 16.8060 16.8060 16.8662 16.8662 17.0747 17.0747 17.1562 17.1562 18.1919 18.1919 18.2135 18.2135 18.7223 18.7223 18.7438 18.7438 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 0.9996 0.9996 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.9554 ev ! total energy = -902.40165284 Ry Harris-Foulkes estimate = -902.40165284 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 53.83606168 Ry hartree contribution = 93.15721597 Ry xc contribution = -287.18130895 Ry ewald contribution = -762.21343814 Ry smearing contrib. (-TS) = -0.00018341 Ry convergence has been achieved in 11 iterations Writing output data file YSiPt2.save init_run : 5.81s CPU 6.23s WALL ( 1 calls) electrons : 137.25s CPU 142.14s WALL ( 1 calls) Called by init_run: wfcinit : 4.34s CPU 4.57s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 120.52s CPU 122.93s WALL ( 11 calls) sum_band : 13.63s CPU 14.88s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 3.00s CPU 4.28s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 276 calls) cegterg : 116.99s CPU 119.24s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.66s CPU 2.66s WALL ( 132 calls) addusdens : 1.17s CPU 2.26s WALL ( 11 calls) Called by *egterg: h_psi : 58.55s CPU 59.95s WALL ( 784 calls) s_psi : 13.38s CPU 13.34s WALL ( 784 calls) g_psi : 0.10s CPU 0.08s WALL ( 640 calls) cdiaghg : 36.96s CPU 37.14s WALL ( 772 calls) cegterg:over : 5.12s CPU 5.20s WALL ( 640 calls) cegterg:upda : 3.40s CPU 3.37s WALL ( 640 calls) cegterg:last : 1.41s CPU 1.40s WALL ( 144 calls) cdiaghg:chol : 1.94s CPU 1.93s WALL ( 772 calls) cdiaghg:inve : 1.53s CPU 1.52s WALL ( 772 calls) cdiaghg:para : 2.88s CPU 3.02s WALL ( 1544 calls) Called by h_psi: h_psi:vloc : 40.60s CPU 41.72s WALL ( 784 calls) h_psi:vnl : 17.89s CPU 18.14s WALL ( 784 calls) add_vuspsi : 9.36s CPU 9.61s WALL ( 784 calls) General routines calbec : 11.12s CPU 11.14s WALL ( 916 calls) fft : 0.39s CPU 0.42s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 44.00s CPU 45.23s WALL ( 330212 calls) interpolate : 0.10s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 29.00s CPU 29.87s WALL ( 330660 calls) PWSCF : 2m29.79s CPU 2m37.27s WALL This run was terminated on: 9:23:48 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=