Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:33 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 36 processors 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 k-point group (pool) 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 41 15 4 2095 475 78 Max 42 16 5 2102 504 87 Sum 1481 561 177 75509 17583 2937 bravais-lattice index = 14 lattice parameter (alat) = 6.5573 a.u. unit-cell volume = 495.6616 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 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)= 6.557349 celldm(2)= 1.000000 celldm(3)= 1.757925 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.757925 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.568852 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8789625 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8789625 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8789625 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8789625 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8789625 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8789625 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8789625 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8789625 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1422131), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2844262), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1422131), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2844262), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1422131), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2844262), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1422131), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2844262), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1422131), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2844262), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1422131), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2844262), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1422131), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2844262), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1422131), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2844262), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1422131), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2844262), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1422131), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2844262), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 75509 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 17583 G-vectors FFT dimensions: ( 27, 27, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 136, 40) NL pseudopotentials 0.14 Mb ( 68, 136) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2099) G-vector shells 0.01 Mb ( 1028) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 136, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 31.99959, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 2.5 total cpu time spent up to now is 7.1 secs total energy = -172.21384662 Ry Harris-Foulkes estimate = -172.39300762 Ry estimated scf accuracy < 0.26937787 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.2 secs total energy = -172.24893058 Ry Harris-Foulkes estimate = -172.42100908 Ry estimated scf accuracy < 0.35209798 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -172.32481707 Ry Harris-Foulkes estimate = -172.32543496 Ry estimated scf accuracy < 0.00325251 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 6.1 total cpu time spent up to now is 14.1 secs total energy = -172.32691993 Ry Harris-Foulkes estimate = -172.32732328 Ry estimated scf accuracy < 0.00096101 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 2.3 total cpu time spent up to now is 15.7 secs total energy = -172.32700958 Ry Harris-Foulkes estimate = -172.32703658 Ry estimated scf accuracy < 0.00005277 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.7 total cpu time spent up to now is 18.2 secs total energy = -172.32704438 Ry Harris-Foulkes estimate = -172.32705348 Ry estimated scf accuracy < 0.00002104 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.9 secs total energy = -172.32704769 Ry Harris-Foulkes estimate = -172.32704779 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-10, avg # of iterations = 4.0 total cpu time spent up to now is 22.7 secs total energy = -172.32704810 Ry Harris-Foulkes estimate = -172.32704811 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 1.0 total cpu time spent up to now is 24.1 secs total energy = -172.32704809 Ry Harris-Foulkes estimate = -172.32704810 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 25.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2183 PWs) bands (ev): -5.2412 -5.2412 -3.0566 -3.0566 1.3133 1.3133 3.7843 3.7843 3.9338 3.9338 5.8694 5.8694 6.5765 6.5765 7.0797 7.0797 7.4440 7.4440 7.6238 7.6238 7.8365 7.8365 8.0830 8.0830 8.1934 8.1934 8.6626 8.6626 8.7296 8.7296 8.7947 8.7947 13.6380 13.6380 13.9477 13.9477 14.0972 14.0972 15.5615 15.5615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1422 ( 2199 PWs) bands (ev): -5.0222 -5.0222 -3.5554 -3.5554 2.1199 2.1199 3.8198 3.8198 3.9578 3.9578 5.3978 5.3978 6.5146 6.5146 6.7216 6.7216 7.1444 7.1444 7.2860 7.2860 7.8233 7.8233 8.3439 8.3439 8.4494 8.4494 8.4792 8.4792 9.0202 9.0202 9.3483 9.3483 12.7112 12.7112 13.0340 13.0340 14.8500 14.8500 15.9006 15.9006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2844 ( 2200 PWs) bands (ev): -4.4028 -4.4028 -4.4028 -4.4028 3.6589 3.6589 3.6589 3.6589 4.1001 4.1001 4.1001 4.1001 6.4341 6.4341 6.4341 6.4341 7.1796 7.1796 7.1796 7.1796 7.8961 7.8961 7.8961 7.8961 8.4210 8.4210 8.4210 8.4210 10.0360 10.0360 10.0360 10.0360 11.8465 11.8465 11.8465 11.8465 16.0863 16.0863 16.0864 16.0864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2211 PWs) bands (ev): -5.0935 -5.0935 -3.1018 -3.1018 1.5150 1.5150 3.8404 3.8404 3.9923 3.9923 5.5641 5.5641 6.2208 6.2208 6.9867 6.9867 7.2730 7.2730 7.2818 7.2818 7.8852 7.8852 8.2346 8.2346 8.3402 8.3402 8.6991 8.6991 9.0082 9.0082 9.1019 9.1019 13.0917 13.0917 13.6837 13.6837 14.4791 14.4791 15.7565 15.7565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1422 ( 2210 PWs) bands (ev): -4.8898 -4.8898 -3.5341 -3.5341 2.1943 2.1943 3.8698 3.8698 4.0063 4.0063 5.4355 5.4355 5.8731 5.8731 6.6766 6.6766 7.0720 7.0720 7.3489 7.3489 7.8330 7.8330 8.2788 8.2788 8.5028 8.5028 8.6672 8.6672 9.1058 9.1058 9.4418 9.4418 12.2491 12.2491 12.9766 12.9766 15.2057 15.2057 16.3358 16.3358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2844 ( 2214 PWs) bands (ev): -4.3949 -4.3949 -4.2221 -4.2221 3.1425 3.1425 3.9073 3.9073 4.0838 4.0838 4.6788 4.6788 5.6445 5.6445 6.5461 6.5461 7.1088 7.1088 7.2759 7.2759 7.8932 7.8932 8.0825 8.0825 8.3261 8.3261 8.5524 8.5524 9.7712 9.7712 10.0689 10.0689 11.3278 11.3278 12.2252 12.2252 16.2912 16.2913 16.3023 16.3023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2211 PWs) bands (ev): -4.7306 -4.7306 -3.2038 -3.2038 2.0306 2.0306 3.9829 3.9829 4.1332 4.1332 4.4021 4.4021 6.2756 6.2756 6.6619 6.6619 6.7815 6.7815 7.3574 7.3574 7.7410 7.7410 8.2196 8.2196 8.4946 8.4946 9.0125 9.0125 9.4074 9.4074 9.5748 9.5748 12.7876 12.7876 13.3089 13.3089 13.4884 13.4884 15.1583 15.1583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1422 ( 2202 PWs) bands (ev): -4.5954 -4.5954 -3.4505 -3.4505 2.3857 2.3857 3.9486 3.9486 4.1692 4.1692 4.4600 4.4600 5.9207 5.9207 6.5916 6.5916 6.9119 6.9119 7.4331 7.4331 7.6883 7.6883 8.1453 8.1453 8.6527 8.6527 8.9188 8.9188 9.3145 9.3145 9.4885 9.4885 11.7523 11.7523 13.1799 13.1799 14.7787 14.7787 15.8947 15.8947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2844 ( 2194 PWs) bands (ev): -4.3788 -4.3788 -3.7692 -3.7692 2.7754 2.7754 3.9016 3.9016 4.2157 4.2157 4.7849 4.7849 5.1527 5.1527 6.7408 6.7408 7.0407 7.0407 7.4329 7.4329 7.6572 7.6572 8.0302 8.0302 8.3907 8.3907 9.1774 9.1774 9.2734 9.2734 9.5932 9.5932 11.0183 11.0183 13.0465 13.0465 16.2079 16.2079 16.3952 16.3952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2196 PWs) bands (ev): -4.3987 -4.3987 -3.2859 -3.2859 2.5989 2.5989 3.2517 3.2517 4.0971 4.0971 4.7461 4.7461 5.9300 5.9300 6.1545 6.1545 7.0556 7.0556 7.3999 7.3999 7.6420 7.6420 7.9482 7.9482 8.4578 8.4578 9.2458 9.2458 9.9042 9.9042 9.9686 9.9686 11.8567 11.8567 13.0281 13.0281 13.1480 13.1480 15.3664 15.3664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1422 ( 2200 PWs) bands (ev): -4.3849 -4.3849 -3.3096 -3.3096 2.6429 2.6429 3.2237 3.2237 4.0014 4.0014 4.8672 4.8672 6.0026 6.0026 6.4437 6.4437 7.0079 7.0079 7.3914 7.3914 7.5582 7.5582 7.9723 7.9723 8.5024 8.5024 8.8011 8.8011 9.3411 9.3411 9.9300 9.9300 12.1465 12.1465 13.2977 13.2977 13.5289 13.5289 16.2191 16.2192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2844 ( 2180 PWs) bands (ev): -4.3706 -4.3706 -3.3338 -3.3338 2.6878 2.6878 3.1940 3.1940 3.9190 3.9190 5.0349 5.0349 6.0346 6.0346 6.6381 6.6381 7.0176 7.0176 7.4190 7.4190 7.7000 7.7000 8.0427 8.0427 8.1824 8.1824 8.5809 8.5809 8.8002 8.8002 9.9036 9.9036 11.9943 11.9943 13.7579 13.7579 14.6673 14.6673 15.9780 15.9780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2219 PWs) bands (ev): -4.9433 -4.9433 -3.1454 -3.1454 1.7216 1.7216 3.7911 3.7911 4.1532 4.1532 5.5530 5.5530 5.5764 5.5764 6.9475 6.9475 7.1769 7.1769 7.3427 7.3427 7.8823 7.8823 8.2011 8.2011 8.3585 8.3585 8.6650 8.6650 9.1151 9.1151 9.4205 9.4205 12.8844 12.8844 13.1684 13.1684 14.9445 14.9445 15.5929 15.5929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1422 ( 2204 PWs) bands (ev): -4.7515 -4.7515 -3.5231 -3.5231 2.3032 2.3032 3.7206 3.7206 4.2329 4.2329 5.4636 5.4636 5.6255 5.6255 6.2983 6.2983 7.1063 7.1063 7.4081 7.4081 7.7544 7.7544 8.3044 8.3044 8.4906 8.4906 8.7565 8.7565 9.0744 9.0744 9.6389 9.6389 12.1922 12.1922 12.5270 12.5270 15.5706 15.5706 16.2460 16.2460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2844 ( 2194 PWs) bands (ev): -4.2373 -4.2373 -4.1991 -4.1991 3.1919 3.1919 3.4245 3.4245 4.5543 4.5543 4.9005 4.9005 5.7172 5.7172 5.8597 5.8597 7.0633 7.0633 7.3893 7.3893 7.8117 7.8117 8.1599 8.1599 8.3706 8.3706 8.6021 8.6021 9.6843 9.6843 9.9930 9.9930 11.5852 11.5852 11.7847 11.7847 16.3646 16.3646 16.3956 16.3956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2204 PWs) bands (ev): -4.5735 -4.5735 -3.2438 -3.2438 2.2492 2.2492 3.8342 3.8342 4.2453 4.2453 4.5345 4.5345 5.5250 5.5250 6.7931 6.7931 6.9975 6.9975 7.3706 7.3706 7.7901 7.7901 8.1786 8.1786 8.4132 8.4132 8.9628 8.9628 9.2886 9.2886 9.6859 9.6859 12.5112 12.5112 13.0176 13.0176 13.7718 13.7718 15.7320 15.7320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1422 ( 2190 PWs) bands (ev): -4.4412 -4.4412 -3.4646 -3.4646 2.5605 2.5605 3.7122 3.7122 4.2981 4.2981 4.6457 4.6457 5.6459 5.6459 6.2628 6.2628 7.0567 7.0567 7.3639 7.3639 7.7577 7.7577 8.2350 8.2350 8.5850 8.5850 8.9080 8.9080 9.1854 9.1854 9.6085 9.6085 11.8971 11.8971 12.6210 12.6210 14.8334 14.8334 16.1889 16.1889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2844 ( 2200 PWs) bands (ev): -4.2130 -4.2130 -3.7756 -3.7756 2.9311 2.9311 3.5535 3.5535 4.3793 4.3793 4.9963 4.9963 5.2958 5.2958 6.0039 6.0039 7.0728 7.0728 7.5089 7.5089 7.6812 7.6812 8.0728 8.0728 8.4479 8.4479 9.0506 9.0506 9.3347 9.3347 9.5606 9.5606 11.3435 11.3435 12.4149 12.4149 15.9806 15.9806 16.2552 16.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 2191 PWs) bands (ev): -4.2340 -4.2340 -3.3234 -3.3234 2.8088 2.8088 3.2989 3.2989 3.9767 3.9767 4.9243 4.9243 5.4478 5.4478 6.1726 6.1726 7.1387 7.1387 7.4603 7.4603 7.6633 7.6633 7.9604 7.9604 8.4696 8.4696 9.0799 9.0799 9.5451 9.5451 10.0923 10.0923 12.2181 12.2181 12.3699 12.3699 13.3310 13.3310 16.0934 16.0934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1422 ( 2190 PWs) bands (ev): -4.2230 -4.2230 -3.3396 -3.3396 2.8495 2.8495 3.2846 3.2846 3.8812 3.8812 4.9415 4.9415 5.7699 5.7699 6.1496 6.1496 7.0653 7.0653 7.4332 7.4332 7.6562 7.6562 8.0554 8.0554 8.5105 8.5105 8.7631 8.7631 9.1554 9.1554 9.9860 9.9860 12.3150 12.3150 12.7916 12.7916 13.5038 13.5038 16.2473 16.2473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2844 ( 2202 PWs) bands (ev): -4.2118 -4.2118 -3.3562 -3.3562 2.8787 2.8787 3.2870 3.2870 3.8086 3.8086 4.9591 4.9591 6.0562 6.0562 6.1658 6.1658 7.0591 7.0591 7.4726 7.4726 7.5983 7.5983 8.1225 8.1225 8.2463 8.2463 8.6624 8.6624 8.8378 8.8378 9.9499 9.9499 12.0985 12.0985 13.0252 13.0252 14.6302 14.6302 15.5895 15.5895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 2180 PWs) bands (ev): -4.1845 -4.1845 -3.3350 -3.3350 2.8064 2.8064 3.7703 3.7703 4.1869 4.1869 4.3756 4.3756 4.9327 4.9327 6.9632 6.9632 6.9911 6.9911 7.3050 7.3050 7.8456 7.8456 8.1806 8.1806 8.3378 8.3378 9.0385 9.0385 9.1415 9.1415 9.6231 9.6231 11.7829 11.7829 13.3091 13.3091 14.2249 14.2249 15.1010 15.1010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1422 ( 2197 PWs) bands (ev): -4.0779 -4.0779 -3.4803 -3.4803 2.9849 2.9849 3.5728 3.5728 4.3097 4.3097 4.5951 4.5951 5.0270 5.0270 6.1236 6.1236 7.1306 7.1306 7.3051 7.3051 7.9061 7.9061 8.2478 8.2478 8.6831 8.6831 8.9580 8.9580 9.1746 9.1746 9.4428 9.4428 11.7470 11.7470 12.6412 12.6412 14.6489 14.6489 15.7109 15.7109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2844 ( 2198 PWs) bands (ev): -3.8246 -3.8246 -3.7710 -3.7710 3.2139 3.2139 3.3756 3.3756 4.6571 4.6571 4.7245 4.7245 5.1699 5.1699 5.3362 5.3362 7.2614 7.2614 7.3538 7.3538 7.7673 7.7673 8.0435 8.0435 8.9294 8.9294 9.0328 9.0328 9.2080 9.2080 9.4519 9.4519 11.6518 11.6518 12.1006 12.1006 15.3307 15.3307 15.5273 15.5273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 2188 PWs) bands (ev): -3.8236 -3.8236 -3.4091 -3.4091 3.1393 3.1393 3.6085 3.6085 3.8667 3.8667 4.2987 4.2987 5.3777 5.3777 6.4734 6.4734 7.0572 7.0572 7.4089 7.4089 7.6436 7.6436 8.0794 8.0794 8.4581 8.4581 8.8594 8.8594 9.0378 9.0378 10.1556 10.1556 11.4332 11.4332 13.0218 13.0218 13.8310 13.8310 14.7965 14.7965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1422 ( 2190 PWs) bands (ev): -3.8221 -3.8221 -3.4097 -3.4097 3.2800 3.2800 3.4620 3.4620 3.8497 3.8497 4.6089 4.6089 5.1719 5.1719 5.9965 5.9965 7.0575 7.0575 7.5011 7.5011 7.8033 7.8033 8.2189 8.2189 8.4294 8.4294 8.7937 8.7937 9.1072 9.1072 10.0581 10.0581 11.7732 11.7732 12.9480 12.9480 13.7072 13.7072 14.7839 14.7839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2844 ( 2196 PWs) bands (ev): -3.8206 -3.8206 -3.4102 -3.4102 3.3383 3.3383 3.4829 3.4829 3.8635 3.8635 4.7742 4.7742 5.0447 5.0447 5.6235 5.6235 7.2655 7.2655 7.4138 7.4138 7.6234 7.6234 8.1122 8.1122 8.6778 8.6778 8.9261 8.9261 9.1648 9.1648 10.0166 10.0166 11.9886 11.9886 12.4981 12.4981 14.2585 14.2585 14.7597 14.7597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 2192 PWs) bands (ev): -3.4843 -3.4843 -3.4328 -3.4328 3.1670 3.1670 3.2668 3.2668 3.9608 3.9608 4.4900 4.4900 5.9527 5.9527 6.5041 6.5041 6.7416 6.7416 7.3416 7.3416 7.3975 7.3975 7.9399 7.9399 8.2012 8.2012 8.3089 8.3089 9.8486 9.8486 10.2831 10.2831 11.0297 11.0297 12.3132 12.3132 14.4079 14.4079 15.0339 15.0339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1422 ( 2207 PWs) bands (ev): -3.4793 -3.4793 -3.4384 -3.4384 3.3554 3.3554 3.4390 3.4390 4.0783 4.0783 4.3556 4.3556 5.4231 5.4231 5.4970 5.4970 6.9036 6.9036 7.5482 7.5482 7.8218 7.8218 7.9306 7.9306 8.5219 8.5219 8.5938 8.5938 9.8833 9.8833 10.2312 10.2312 11.3583 11.3583 12.7471 12.7471 13.4319 13.4319 14.7226 14.7226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2844 ( 2210 PWs) bands (ev): -3.4723 -3.4723 -3.4460 -3.4460 3.6837 3.6837 3.7218 3.7218 4.0746 4.0746 4.2994 4.2994 4.7714 4.7714 4.9387 4.9387 7.2476 7.2476 7.3228 7.3228 7.6471 7.6471 7.9275 7.9275 9.0809 9.0809 9.0856 9.0856 9.8923 9.8923 10.1445 10.1445 11.9584 11.9584 12.3045 12.3045 13.7262 13.7262 13.9537 13.9537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6611 ev ! total energy = -172.32704810 Ry Harris-Foulkes estimate = -172.32704810 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.95624460 Ry hartree contribution = 23.00567711 Ry xc contribution = -57.74694347 Ry ewald contribution = -144.54202634 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PtS.save init_run : 1.09s CPU 1.30s WALL ( 1 calls) electrons : 22.06s CPU 22.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.66s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 17.30s CPU 17.75s WALL ( 11 calls) sum_band : 3.84s CPU 3.90s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.88s CPU 0.91s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 690 calls) cegterg : 16.53s CPU 16.75s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.35s WALL ( 330 calls) addusdens : 0.66s CPU 0.65s WALL ( 11 calls) Called by *egterg: h_psi : 9.61s CPU 10.05s WALL ( 1318 calls) s_psi : 0.87s CPU 0.85s WALL ( 1318 calls) g_psi : 0.03s CPU 0.02s WALL ( 958 calls) cdiaghg : 5.34s CPU 5.02s WALL ( 1258 calls) cegterg:over : 0.45s CPU 0.44s WALL ( 958 calls) cegterg:upda : 0.19s CPU 0.30s WALL ( 958 calls) cegterg:last : 0.11s CPU 0.15s WALL ( 352 calls) cdiaghg:chol : 0.35s CPU 0.29s WALL ( 1258 calls) cdiaghg:inve : 0.10s CPU 0.13s WALL ( 1258 calls) cdiaghg:para : 0.31s CPU 0.31s WALL ( 2516 calls) Called by h_psi: h_psi:vloc : 7.75s CPU 8.23s WALL ( 1318 calls) h_psi:vnl : 1.84s CPU 1.81s WALL ( 1318 calls) add_vuspsi : 1.07s CPU 0.99s WALL ( 1318 calls) General routines calbec : 0.98s CPU 1.05s WALL ( 1648 calls) fft : 0.11s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 8.12s CPU 8.86s WALL ( 181852 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 3.57s CPU 3.98s WALL ( 182275 calls) PWSCF : 25.61s CPU 27.94s WALL This run was terminated on: 21: 8: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=