Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 2 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 49 20 5 5501 1458 209 Max 50 21 6 5519 1501 222 Sum 3529 1473 405 396913 106517 15565 bravais-lattice index = 14 lattice parameter (alat) = 10.1274 a.u. unit-cell volume = 2607.8352 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 45.0000 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)= 10.127420 celldm(2)= 1.000000 celldm(3)= 2.510636 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 2.510636 ) 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 0.398305 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Pt 10.00 195.08400 Pt( 1.00) Zn 12.00 65.40900 Zn( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2553180 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2553180 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1.2553180 ) 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 ) ( 1.2553180 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2553180 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2553180 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1.2553180 ) 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 ) ( 1.2553180 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1327685), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1327685), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1327685), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1327685), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1327685), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1327685), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 396913 G-vectors FFT dimensions: ( 72, 72, 180) Smooth grid: 106517 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 382, 140) NL pseudopotentials 1.05 Mb ( 191, 360) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5515) G-vector shells 0.02 Mb ( 2738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.26 Mb ( 382, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.54 Mb ( 360, 2, 140) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 115.99243, renormalised to 116.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 72.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.4 secs total energy = -686.96959178 Ry Harris-Foulkes estimate = -691.37447661 Ry estimated scf accuracy < 5.71106953 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 4.0 total cpu time spent up to now is 30.7 secs total energy = -686.14768049 Ry Harris-Foulkes estimate = -693.57900624 Ry estimated scf accuracy < 18.99247197 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 3.0 total cpu time spent up to now is 40.0 secs total energy = -689.59489040 Ry Harris-Foulkes estimate = -690.09375656 Ry estimated scf accuracy < 1.21625193 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.1 total cpu time spent up to now is 47.2 secs total energy = -689.81000111 Ry Harris-Foulkes estimate = -689.84866835 Ry estimated scf accuracy < 0.07924738 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-05, avg # of iterations = 3.3 total cpu time spent up to now is 56.6 secs total energy = -689.82968982 Ry Harris-Foulkes estimate = -689.83275580 Ry estimated scf accuracy < 0.00751259 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-06, avg # of iterations = 5.9 total cpu time spent up to now is 67.1 secs total energy = -689.83105668 Ry Harris-Foulkes estimate = -689.83134288 Ry estimated scf accuracy < 0.00048726 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 7.0 total cpu time spent up to now is 78.7 secs total energy = -689.83118045 Ry Harris-Foulkes estimate = -689.83124980 Ry estimated scf accuracy < 0.00013668 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.5 total cpu time spent up to now is 86.7 secs total energy = -689.83121289 Ry Harris-Foulkes estimate = -689.83121744 Ry estimated scf accuracy < 0.00001224 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.2 total cpu time spent up to now is 93.9 secs total energy = -689.83121496 Ry Harris-Foulkes estimate = -689.83121498 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.2 total cpu time spent up to now is 106.0 secs total energy = -689.83121509 Ry Harris-Foulkes estimate = -689.83121512 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 112.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13347 PWs) bands (ev): -16.7932 -16.7932 -16.7332 -16.7332 -16.7046 -16.7046 -16.6421 -16.6421 -16.5989 -16.5989 -16.5984 -16.5984 -16.5675 -16.5675 -16.5670 -16.5670 -7.9588 -7.9588 -7.6466 -7.6466 -7.1421 -7.1421 -6.9069 -6.9069 -6.8901 -6.8901 -6.5110 -6.5110 -6.4733 -6.4733 -6.3508 -6.3508 -6.1509 -6.1509 -5.7659 -5.7659 -5.7261 -5.7261 -5.6442 -5.6442 -4.7668 -4.7668 -4.6841 -4.6841 -4.6795 -4.6795 -4.6621 -4.6621 -4.2031 -4.2031 -4.1818 -4.1818 -4.0261 -4.0261 -3.9529 -3.9529 -3.5951 -3.5951 -3.2707 -3.2707 -3.1703 -3.1703 -3.1571 -3.1571 -3.1317 -3.1317 -3.0895 -3.0895 -2.8335 -2.8335 -2.7557 -2.7557 -2.7214 -2.7214 -2.5518 -2.5518 -2.4832 -2.4832 -2.3549 -2.3549 -2.3535 -2.3535 -2.3491 -2.3491 -2.2775 -2.2775 -2.2304 -2.2304 -2.0260 -2.0260 -1.9894 -1.9894 -1.7872 -1.7872 -1.7768 -1.7768 -1.7333 -1.7333 -1.7241 -1.7241 -1.0958 -1.0958 -1.0452 -1.0452 -0.9856 -0.9856 -0.8963 -0.8963 -0.2428 -0.2428 -0.2315 -0.2315 0.1731 0.1731 0.1914 0.1914 4.1111 4.1111 4.1410 4.1410 5.4742 5.4742 5.6548 5.6548 5.8461 5.8461 6.0045 6.0045 6.2188 6.2188 6.2565 6.2565 6.3021 6.3021 6.3025 6.3025 6.4620 6.4620 6.4716 6.4716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1328 ( 13238 PWs) bands (ev): -16.7837 -16.7837 -16.7583 -16.7583 -16.6788 -16.6788 -16.6521 -16.6521 -16.5987 -16.5987 -16.5985 -16.5985 -16.5674 -16.5674 -16.5671 -16.5671 -7.9048 -7.9048 -7.7617 -7.7617 -6.9614 -6.9614 -6.9039 -6.9039 -6.8897 -6.8897 -6.6162 -6.6162 -6.5016 -6.5016 -6.4828 -6.4828 -5.9549 -5.9549 -5.8045 -5.8045 -5.7118 -5.7118 -5.6722 -5.6722 -4.7487 -4.7487 -4.7059 -4.7059 -4.6780 -4.6780 -4.6672 -4.6672 -4.1973 -4.1973 -4.1861 -4.1861 -3.9889 -3.9889 -3.9487 -3.9487 -3.5597 -3.5597 -3.3806 -3.3806 -3.2417 -3.2417 -3.1820 -3.1820 -3.0977 -3.0977 -3.0697 -3.0697 -2.8320 -2.8320 -2.8088 -2.8088 -2.6060 -2.6060 -2.5292 -2.5292 -2.4991 -2.4991 -2.3852 -2.3852 -2.2771 -2.2771 -2.2486 -2.2486 -2.2255 -2.2255 -2.2225 -2.2225 -2.0643 -2.0643 -2.0326 -2.0326 -1.8855 -1.8855 -1.8805 -1.8805 -1.7052 -1.7052 -1.7046 -1.7046 -1.0727 -1.0727 -1.0430 -1.0430 -0.9603 -0.9603 -0.9123 -0.9123 -0.2361 -0.2361 -0.2304 -0.2304 0.1785 0.1785 0.1878 0.1878 4.1056 4.1056 4.1206 4.1206 5.5500 5.5500 5.6533 5.6533 5.8968 5.8968 5.9693 5.9693 6.0480 6.0480 6.1081 6.1081 6.3012 6.3012 6.3309 6.3309 6.5157 6.5157 6.5646 6.5647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 13286 PWs) bands (ev): -16.7774 -16.7774 -16.7232 -16.7232 -16.6943 -16.6943 -16.6367 -16.6367 -16.6144 -16.6144 -16.6083 -16.6083 -16.5768 -16.5768 -16.5721 -16.5721 -7.8788 -7.8788 -7.6381 -7.6381 -7.2886 -7.2886 -6.9001 -6.9001 -6.7652 -6.7652 -6.6947 -6.6947 -6.4767 -6.4767 -6.3728 -6.3728 -5.9790 -5.9790 -5.7841 -5.7841 -5.7230 -5.7230 -5.6636 -5.6636 -4.7572 -4.7572 -4.6717 -4.6717 -4.6618 -4.6618 -4.6465 -4.6465 -4.1910 -4.1910 -4.1081 -4.1081 -3.9471 -3.9471 -3.8834 -3.8834 -3.6471 -3.6471 -3.3419 -3.3419 -3.2568 -3.2568 -3.2370 -3.2370 -3.1692 -3.1692 -3.1242 -3.1242 -3.0843 -3.0843 -2.7871 -2.7871 -2.6918 -2.6918 -2.6592 -2.6592 -2.6108 -2.6108 -2.5411 -2.5411 -2.2869 -2.2869 -2.2711 -2.2711 -2.2392 -2.2392 -2.0434 -2.0434 -2.0413 -2.0413 -2.0073 -2.0073 -1.9337 -1.9337 -1.8692 -1.8692 -1.5284 -1.5284 -1.5222 -1.5222 -1.0210 -1.0210 -0.9780 -0.9780 -0.9278 -0.9278 -0.8673 -0.8673 -0.2204 -0.2204 -0.2083 -0.2083 0.2025 0.2025 0.2165 0.2165 4.1811 4.1811 4.2212 4.2212 5.4333 5.4333 5.5668 5.5668 5.7826 5.7826 5.9883 5.9883 6.0648 6.0648 6.2090 6.2090 6.2867 6.2867 6.3579 6.3579 6.4036 6.4036 6.4426 6.4426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1328 ( 13295 PWs) bands (ev): -16.7688 -16.7688 -16.7455 -16.7455 -16.6713 -16.6713 -16.6465 -16.6465 -16.6127 -16.6127 -16.6098 -16.6098 -16.5755 -16.5755 -16.5732 -16.5732 -7.8367 -7.8367 -7.7259 -7.7259 -7.1726 -7.1726 -6.9910 -6.9910 -6.7363 -6.7363 -6.7034 -6.7034 -6.4620 -6.4620 -6.4073 -6.4073 -5.9291 -5.9291 -5.8243 -5.8243 -5.7083 -5.7083 -5.6676 -5.6676 -4.7372 -4.7372 -4.6880 -4.6880 -4.6649 -4.6649 -4.6530 -4.6530 -4.1757 -4.1757 -4.1276 -4.1276 -3.9167 -3.9167 -3.8636 -3.8636 -3.6235 -3.6235 -3.4850 -3.4850 -3.3293 -3.3293 -3.3113 -3.3113 -3.0677 -3.0677 -3.0378 -3.0378 -2.8969 -2.8969 -2.8211 -2.8211 -2.7778 -2.7778 -2.6541 -2.6541 -2.6225 -2.6225 -2.5838 -2.5838 -2.2757 -2.2757 -2.2516 -2.2516 -2.1989 -2.1989 -2.1181 -2.1181 -2.0136 -2.0136 -2.0088 -2.0088 -1.9308 -1.9308 -1.8936 -1.8936 -1.5212 -1.5212 -1.5160 -1.5160 -1.0075 -1.0075 -0.9762 -0.9762 -0.9232 -0.9232 -0.8822 -0.8822 -0.2167 -0.2167 -0.2105 -0.2105 0.2033 0.2033 0.2159 0.2159 4.1833 4.1833 4.2064 4.2064 5.4748 5.4748 5.5950 5.5950 5.8061 5.8061 5.9069 5.9069 6.0068 6.0068 6.1044 6.1044 6.2975 6.2975 6.3165 6.3165 6.5024 6.5024 6.5865 6.5865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 13292 PWs) bands (ev): -16.7416 -16.7416 -16.7033 -16.7033 -16.6683 -16.6683 -16.6501 -16.6501 -16.6335 -16.6335 -16.6254 -16.6254 -16.5960 -16.5960 -16.5825 -16.5825 -7.6783 -7.6783 -7.6244 -7.6244 -7.4104 -7.4104 -7.1376 -7.1376 -6.9011 -6.9011 -6.4795 -6.4795 -6.4476 -6.4476 -6.3788 -6.3788 -5.8740 -5.8740 -5.8051 -5.8051 -5.7845 -5.7845 -5.6383 -5.6383 -4.7320 -4.7320 -4.6487 -4.6487 -4.6445 -4.6445 -4.6129 -4.6129 -4.1558 -4.1558 -3.9396 -3.9396 -3.8233 -3.8233 -3.7542 -3.7542 -3.6471 -3.6471 -3.5088 -3.5088 -3.4818 -3.4818 -3.3992 -3.3992 -3.3487 -3.3487 -3.2797 -3.2797 -3.1773 -3.1773 -2.8021 -2.8021 -2.7636 -2.7636 -2.7076 -2.7076 -2.6696 -2.6696 -2.5454 -2.5454 -2.2847 -2.2847 -2.2618 -2.2618 -2.2412 -2.2412 -2.2049 -2.2049 -2.1530 -2.1530 -2.0361 -2.0361 -1.9631 -1.9631 -1.7538 -1.7538 -1.2583 -1.2583 -1.2002 -1.2002 -1.0043 -1.0043 -0.9385 -0.9385 -0.8640 -0.8640 -0.7693 -0.7693 -0.1897 -0.1897 -0.1696 -0.1696 0.2422 0.2422 0.2695 0.2695 4.2684 4.2684 4.3922 4.3922 5.3819 5.3819 5.5144 5.5144 5.5762 5.5762 5.8741 5.8741 5.9254 5.9254 6.0731 6.0731 6.1618 6.1618 6.3581 6.3581 6.6109 6.6110 6.7123 6.7123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1328 ( 13291 PWs) bands (ev): -16.7350 -16.7350 -16.7176 -16.7176 -16.6550 -16.6550 -16.6485 -16.6485 -16.6363 -16.6363 -16.6312 -16.6312 -16.5919 -16.5919 -16.5853 -16.5853 -7.6691 -7.6691 -7.6423 -7.6423 -7.3581 -7.3581 -7.2358 -7.2358 -6.7730 -6.7730 -6.5821 -6.5821 -6.4279 -6.4279 -6.3889 -6.3889 -5.8596 -5.8596 -5.8196 -5.8196 -5.7378 -5.7378 -5.6657 -5.6657 -4.7116 -4.7116 -4.6673 -4.6673 -4.6386 -4.6386 -4.6254 -4.6254 -4.0987 -4.0987 -3.9867 -3.9867 -3.7988 -3.7988 -3.7606 -3.7606 -3.6566 -3.6566 -3.6076 -3.6076 -3.4772 -3.4772 -3.4614 -3.4614 -3.2455 -3.2455 -3.2009 -3.2009 -3.0891 -3.0891 -2.8714 -2.8714 -2.7805 -2.7805 -2.7484 -2.7484 -2.6492 -2.6492 -2.5971 -2.5971 -2.4369 -2.4369 -2.4056 -2.4056 -2.1870 -2.1870 -2.0978 -2.0978 -1.9910 -1.9910 -1.9404 -1.9404 -1.9046 -1.9046 -1.8063 -1.8063 -1.3314 -1.3314 -1.2942 -1.2942 -0.9632 -0.9632 -0.9282 -0.9282 -0.8392 -0.8392 -0.7827 -0.7827 -0.1817 -0.1817 -0.1719 -0.1719 0.2484 0.2484 0.2633 0.2633 4.2982 4.2982 4.3606 4.3606 5.4053 5.4053 5.5178 5.5178 5.6163 5.6163 5.7753 5.7753 5.9369 5.9369 6.0085 6.0085 6.2270 6.2270 6.3193 6.3193 6.6835 6.6836 6.6956 6.6958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 13279 PWs) bands (ev): -16.7654 -16.7654 -16.7141 -16.7141 -16.6853 -16.6853 -16.6324 -16.6324 -16.6296 -16.6296 -16.6126 -16.6126 -16.5810 -16.5810 -16.5804 -16.5804 -7.8538 -7.8538 -7.6269 -7.6269 -7.3200 -7.3200 -6.9035 -6.9035 -6.8213 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1328 ( 13290 PWs) bands (ev): -16.7583 -16.7583 -16.7331 -16.7331 -16.6649 -16.6649 -16.6424 -16.6424 -16.6281 -16.6281 -16.6126 -16.6126 -16.5810 -16.5810 -16.5804 -16.5804 -7.8513 -7.8513 -7.6469 -7.6469 -7.2273 -7.2273 -7.0155 -7.0155 -6.8970 -6.8970 -6.5044 -6.5044 -6.4818 -6.4818 -6.3911 -6.3911 -5.9504 -5.9504 -5.8246 -5.8246 -5.7175 -5.7175 -5.6521 -5.6521 -4.7278 -4.7278 -4.6798 -4.6798 -4.6493 -4.6493 -4.6408 -4.6408 -4.2445 -4.2445 -4.0568 -4.0568 -3.9057 -3.9057 -3.7991 -3.7991 -3.7314 -3.7314 -3.5555 -3.5555 -3.4512 -3.4512 -3.1887 -3.1887 -3.1507 -3.1507 -3.0562 -3.0562 -2.9878 -2.9878 -2.9476 -2.9476 -2.7346 -2.7346 -2.6558 -2.6558 -2.5689 -2.5689 -2.3721 -2.3721 -2.3533 -2.3533 -2.3021 -2.3021 -2.2564 -2.2564 -2.1381 -2.1381 -2.0307 -2.0307 -1.9797 -1.9797 -1.8838 -1.8838 -1.8126 -1.8126 -1.7053 -1.7053 -1.2769 -1.2769 -1.0208 -1.0208 -0.9721 -0.9721 -0.9373 -0.9373 -0.8167 -0.8167 -0.2113 -0.2113 -0.1856 -0.1856 0.2268 0.2268 0.2406 0.2406 4.1179 4.1179 4.3402 4.3402 5.4369 5.4369 5.5482 5.5482 5.6622 5.6622 5.9180 5.9180 6.0613 6.0613 6.1681 6.1681 6.3206 6.3206 6.3923 6.3923 6.4935 6.4935 6.5626 6.5627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 13304 PWs) bands (ev): -16.7391 -16.7391 -16.6962 -16.6962 -16.6665 -16.6665 -16.6535 -16.6535 -16.6319 -16.6319 -16.6229 -16.6229 -16.5978 -16.5978 -16.5890 -16.5890 -7.8030 -7.8030 -7.6149 -7.6149 -7.3630 -7.3630 -6.9424 -6.9424 -6.8973 -6.8973 -6.5719 -6.5719 -6.4782 -6.4782 -6.3970 -6.3970 -5.8765 -5.8765 -5.8029 -5.8029 -5.7449 -5.7449 -5.6645 -5.6645 -4.7321 -4.7321 -4.6409 -4.6409 -4.6295 -4.6295 -4.6114 -4.6114 -4.2493 -4.2493 -4.0254 -4.0254 -3.9448 -3.9448 -3.8270 -3.8270 -3.6728 -3.6728 -3.6184 -3.6184 -3.4468 -3.4468 -3.3803 -3.3803 -3.3044 -3.3044 -3.1966 -3.1966 -3.0381 -3.0381 -2.8197 -2.8197 -2.7870 -2.7870 -2.6364 -2.6364 -2.5290 -2.5290 -2.5042 -2.5042 -2.2536 -2.2536 -2.2273 -2.2273 -2.1532 -2.1532 -2.1179 -2.1179 -2.1006 -2.1006 -2.0135 -2.0135 -1.9693 -1.9693 -1.8731 -1.8731 -1.4492 -1.4492 -1.2811 -1.2811 -0.9690 -0.9690 -0.9335 -0.9335 -0.9129 -0.9129 -0.7965 -0.7965 -0.1860 -0.1860 -0.1648 -0.1648 0.2666 0.2666 0.2843 0.2843 4.1794 4.1794 4.3364 4.3364 5.3836 5.3836 5.4836 5.4836 5.6358 5.6358 5.9378 5.9378 6.0505 6.0505 6.1896 6.1896 6.3093 6.3093 6.3824 6.3824 6.4709 6.4709 6.7235 6.7235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.1328 ( 13290 PWs) bands (ev): -16.7333 -16.7333 -16.7109 -16.7109 -16.6533 -16.6533 -16.6509 -16.6509 -16.6338 -16.6338 -16.6287 -16.6287 -16.5953 -16.5953 -16.5909 -16.5909 -7.7953 -7.7953 -7.6438 -7.6438 -7.2814 -7.2814 -7.0962 -7.0962 -6.8097 -6.8097 -6.5869 -6.5869 -6.4462 -6.4462 -6.3902 -6.3902 -5.9013 -5.9013 -5.8192 -5.8192 -5.7225 -5.7225 -5.6637 -5.6637 -4.7123 -4.7123 -4.6607 -4.6607 -4.6269 -4.6269 -4.6184 -4.6184 -4.2276 -4.2276 -4.0814 -4.0814 -3.9205 -3.9205 -3.8163 -3.8163 -3.6838 -3.6838 -3.6354 -3.6354 -3.4769 -3.4769 -3.3451 -3.3451 -3.2391 -3.2391 -3.1942 -3.1942 -3.0054 -3.0054 -2.8313 -2.8313 -2.8096 -2.8096 -2.6221 -2.6221 -2.5441 -2.5441 -2.4548 -2.4548 -2.4104 -2.4104 -2.3323 -2.3323 -2.2040 -2.2040 -2.0880 -2.0880 -2.0262 -2.0262 -1.9709 -1.9709 -1.8818 -1.8818 -1.8259 -1.8259 -1.5033 -1.5033 -1.2785 -1.2785 -0.9738 -0.9738 -0.9460 -0.9460 -0.8965 -0.8965 -0.8001 -0.8001 -0.1853 -0.1853 -0.1670 -0.1670 0.2690 0.2690 0.2818 0.2818 4.1861 4.1861 4.3266 4.3266 5.3946 5.3946 5.4885 5.4885 5.6633 5.6633 5.8608 5.8608 6.0675 6.0675 6.1439 6.1439 6.3385 6.3385 6.4518 6.4518 6.5227 6.5227 6.6854 6.6854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 13298 PWs) bands (ev): -16.7343 -16.7343 -16.6823 -16.6823 -16.6722 -16.6722 -16.6455 -16.6455 -16.6351 -16.6351 -16.6177 -16.6177 -16.6021 -16.6021 -16.6016 -16.6016 -7.9279 -7.9279 -7.6110 -7.6110 -7.2507 -7.2507 -6.9005 -6.9005 -6.7876 -6.7876 -6.6404 -6.6404 -6.5053 -6.5053 -6.3714 -6.3714 -5.9888 -5.9888 -5.7662 -5.7662 -5.7308 -5.7308 -5.6652 -5.6652 -4.7118 -4.7118 -4.6345 -4.6345 -4.6056 -4.6056 -4.6043 -4.6043 -4.3162 -4.3162 -4.2442 -4.2442 -4.1139 -4.1139 -4.0365 -4.0365 -3.6096 -3.6096 -3.5696 -3.5696 -3.5140 -3.5140 -3.3920 -3.3920 -3.3057 -3.3057 -3.0142 -3.0142 -2.9231 -2.9231 -2.8147 -2.8147 -2.6554 -2.6554 -2.4864 -2.4864 -2.4832 -2.4832 -2.3525 -2.3525 -2.2358 -2.2358 -2.1316 -2.1316 -2.1211 -2.1211 -2.1159 -2.1159 -2.0189 -2.0189 -1.9652 -1.9652 -1.9440 -1.9440 -1.8384 -1.8384 -1.7327 -1.7327 -1.5119 -1.5119 -1.0026 -1.0026 -0.9776 -0.9776 -0.9136 -0.9136 -0.8620 -0.8620 -0.1781 -0.1781 -0.1688 -0.1688 0.3058 0.3058 0.3125 0.3125 4.1100 4.1100 4.1845 4.1845 5.3686 5.3686 5.4277 5.4277 5.8909 5.8909 6.0984 6.0984 6.2147 6.2147 6.2616 6.2616 6.3069 6.3069 6.4122 6.4122 6.4725 6.4725 6.7252 6.7252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.1328 ( 13319 PWs) bands (ev): -16.7274 -16.7274 -16.7052 -16.7052 -16.6514 -16.6514 -16.6428 -16.6428 -16.6351 -16.6351 -16.6251 -16.6251 -16.6021 -16.6021 -16.6016 -16.6016 -7.8792 -7.8792 -7.7263 -7.7263 -7.1011 -7.1011 -6.9008 -6.9008 -6.8653 -6.8653 -6.6264 -6.6264 -6.5071 -6.5071 -6.4316 -6.4316 -5.9163 -5.9163 -5.7966 -5.7966 -5.7217 -5.7217 -5.6731 -5.6731 -4.6992 -4.6992 -4.6568 -4.6568 -4.6072 -4.6072 -4.6031 -4.6031 -4.3203 -4.3203 -4.2524 -4.2524 -4.0884 -4.0884 -4.0073 -4.0073 -3.6158 -3.6158 -3.5555 -3.5555 -3.5244 -3.5244 -3.3942 -3.3942 -3.3077 -3.3077 -3.2102 -3.2102 -2.8057 -2.8057 -2.7042 -2.7042 -2.6699 -2.6699 -2.4846 -2.4846 -2.4195 -2.4195 -2.3839 -2.3839 -2.2508 -2.2508 -2.1973 -2.1973 -2.1043 -2.1043 -2.0811 -2.0811 -2.0599 -2.0599 -2.0085 -2.0085 -1.9395 -1.9395 -1.8193 -1.8193 -1.7509 -1.7509 -1.4902 -1.4902 -1.0022 -1.0022 -0.9662 -0.9662 -0.9136 -0.9136 -0.8659 -0.8659 -0.1770 -0.1770 -0.1683 -0.1683 0.3060 0.3060 0.3129 0.3129 4.1012 4.1012 4.1723 4.1723 5.3975 5.3975 5.4588 5.4588 5.8736 5.8736 6.0271 6.0271 6.2307 6.2307 6.2715 6.2715 6.3122 6.3122 6.3737 6.3737 6.5554 6.5554 6.7385 6.7385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8692 ev ! total energy = -689.83121510 Ry Harris-Foulkes estimate = -689.83121510 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -477.87403569 Ry hartree contribution = 304.67909362 Ry xc contribution = -223.53187133 Ry ewald contribution = -293.10440170 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZnPtxCNx4.save init_run : 3.94s CPU 4.12s WALL ( 1 calls) electrons : 99.51s CPU 102.70s WALL ( 1 calls) Called by init_run: wfcinit : 3.09s CPU 3.15s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 85.40s CPU 86.30s WALL ( 11 calls) sum_band : 11.87s CPU 12.94s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.17s CPU 0.16s WALL ( 12 calls) newd : 2.00s CPU 3.24s WALL ( 12 calls) mix_rho : 0.11s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 276 calls) cegterg : 83.59s CPU 84.35s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.96s WALL ( 132 calls) addusdens : 1.41s CPU 2.38s WALL ( 11 calls) Called by *egterg: h_psi : 49.92s CPU 50.73s WALL ( 615 calls) s_psi : 4.91s CPU 4.89s WALL ( 615 calls) g_psi : 0.08s CPU 0.08s WALL ( 471 calls) cdiaghg : 21.20s CPU 21.29s WALL ( 603 calls) cegterg:over : 4.14s CPU 4.08s WALL ( 471 calls) cegterg:upda : 2.92s CPU 2.93s WALL ( 471 calls) cegterg:last : 1.04s CPU 1.03s WALL ( 132 calls) cdiaghg:chol : 0.96s CPU 1.05s WALL ( 603 calls) cdiaghg:inve : 0.88s CPU 0.82s WALL ( 603 calls) cdiaghg:para : 1.52s CPU 1.63s WALL ( 1206 calls) Called by h_psi: h_psi:vloc : 40.74s CPU 41.54s WALL ( 615 calls) h_psi:vnl : 9.00s CPU 9.05s WALL ( 615 calls) add_vuspsi : 4.31s CPU 4.37s WALL ( 615 calls) General routines calbec : 6.26s CPU 6.26s WALL ( 747 calls) fft : 0.50s CPU 0.50s WALL ( 356 calls) ffts : 0.03s CPU 0.04s WALL ( 92 calls) fftw : 44.79s CPU 45.64s WALL ( 252756 calls) interpolate : 0.16s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 27.29s CPU 27.85s WALL ( 253204 calls) PWSCF : 1m50.08s CPU 1m58.28s WALL This run was terminated on: 4:28: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=