Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:36 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 81 33 9 4132 1093 162 Max 82 34 10 4140 1117 168 Sum 5887 2431 673 297813 79663 11791 bravais-lattice index = 14 lattice parameter (alat) = 14.0444 a.u. unit-cell volume = 1958.8187 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 14.044397 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 297813 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 79663 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 300, 92) NL pseudopotentials 0.54 Mb ( 150, 236) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4133) G-vector shells 0.01 Mb ( 1212) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 300, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.66 Mb ( 236, 2, 92) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.99612, renormalised to 76.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 73.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 17.4 secs total energy = -407.38352845 Ry Harris-Foulkes estimate = -411.86358035 Ry estimated scf accuracy < 5.66903657 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-03, avg # of iterations = 4.5 negative rho (up, down): 4.313E-06 0.000E+00 total cpu time spent up to now is 25.4 secs total energy = -404.42488021 Ry Harris-Foulkes estimate = -415.36235276 Ry estimated scf accuracy < 34.07694506 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.5 secs total energy = -410.02041528 Ry Harris-Foulkes estimate = -410.97763229 Ry estimated scf accuracy < 2.43808970 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 36.2 secs total energy = -410.31406632 Ry Harris-Foulkes estimate = -410.39188010 Ry estimated scf accuracy < 0.22477005 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 3.1 total cpu time spent up to now is 41.7 secs total energy = -410.34636536 Ry Harris-Foulkes estimate = -410.36349864 Ry estimated scf accuracy < 0.05597970 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 2.5 total cpu time spent up to now is 46.3 secs total energy = -410.34929383 Ry Harris-Foulkes estimate = -410.35216526 Ry estimated scf accuracy < 0.00646377 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-06, avg # of iterations = 6.2 total cpu time spent up to now is 54.0 secs total energy = -410.35100776 Ry Harris-Foulkes estimate = -410.35130244 Ry estimated scf accuracy < 0.00061271 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 2.4 total cpu time spent up to now is 59.3 secs total energy = -410.35113181 Ry Harris-Foulkes estimate = -410.35114584 Ry estimated scf accuracy < 0.00003602 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-08, avg # of iterations = 3.0 total cpu time spent up to now is 65.1 secs total energy = -410.35114038 Ry Harris-Foulkes estimate = -410.35114166 Ry estimated scf accuracy < 0.00000243 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.8 total cpu time spent up to now is 71.0 secs total energy = -410.35114089 Ry Harris-Foulkes estimate = -410.35114092 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 3.1 total cpu time spent up to now is 76.7 secs total energy = -410.35114091 Ry Harris-Foulkes estimate = -410.35114092 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 2.2 total cpu time spent up to now is 81.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9841 PWs) bands (ev): -18.1121 -18.1121 -17.9389 -17.9389 -17.9344 -17.9344 -17.9344 -17.9344 -17.8860 -17.8860 -17.8860 -17.8860 -9.5240 -9.5240 -8.6153 -8.6153 -8.6153 -8.6153 -6.8985 -6.8985 -6.6025 -6.6025 -6.2636 -6.2636 -6.2636 -6.2636 -6.0305 -6.0305 -6.0305 -6.0305 -5.8938 -5.8938 -5.8938 -5.8938 -5.6119 -5.6119 -4.6575 -4.6575 -4.6575 -4.6575 -4.4051 -4.4051 -4.3148 -4.3148 -3.9994 -3.9994 -3.9994 -3.9994 -3.5837 -3.5837 -3.5837 -3.5837 -3.5764 -3.5764 -3.5110 -3.5110 -3.4433 -3.4433 -3.4433 -3.4433 -3.1383 -3.1383 -3.1307 -3.1307 -3.1307 -3.1307 -2.9958 -2.9958 -2.9958 -2.9958 -2.6027 -2.6027 -2.0672 -2.0672 -2.0672 -2.0672 3.5634 3.5634 3.5634 3.5634 5.0671 5.0671 5.0821 5.0821 5.0955 5.0955 5.2400 5.2400 5.2400 5.2400 5.3772 5.3777 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 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 9951 PWs) bands (ev): -18.0876 -18.0876 -17.9623 -17.9623 -17.9312 -17.9312 -17.9291 -17.9291 -17.8924 -17.8924 -17.8916 -17.8916 -9.4563 -9.4563 -8.6191 -8.6191 -8.6182 -8.6182 -7.3367 -7.3367 -6.5606 -6.5606 -6.3826 -6.3826 -5.9352 -5.9352 -5.9345 -5.9345 -5.8662 -5.8662 -5.7012 -5.7012 -5.6517 -5.6517 -5.5395 -5.5395 -4.7547 -4.7547 -4.7530 -4.7530 -4.6283 -4.6283 -4.5509 -4.5509 -4.3538 -4.3538 -4.2561 -4.2561 -3.5878 -3.5878 -3.5598 -3.5598 -3.5217 -3.5217 -3.4495 -3.4495 -3.4258 -3.4258 -3.3892 -3.3892 -3.2028 -3.2028 -3.1451 -3.1451 -3.1284 -3.1284 -2.9212 -2.9212 -2.9010 -2.9010 -2.5349 -2.5349 -1.9179 -1.9179 -1.8870 -1.8870 3.5159 3.5159 3.5353 3.5353 4.9262 4.9262 5.1494 5.1494 5.1610 5.1610 5.3661 5.3661 5.3917 5.3917 5.4125 5.4125 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 9954 PWs) bands (ev): -18.0361 -18.0361 -18.0155 -18.0155 -17.9216 -17.9216 -17.9214 -17.9214 -17.9023 -17.9023 -17.8995 -17.8995 -9.3792 -9.3792 -8.6229 -8.6229 -8.6210 -8.6210 -7.6021 -7.6021 -6.5888 -6.5888 -6.4441 -6.4441 -5.8884 -5.8884 -5.8865 -5.8865 -5.5209 -5.5209 -5.4191 -5.4191 -5.1589 -5.1589 -5.1446 -5.1446 -5.1119 -5.1119 -5.0908 -5.0908 -4.8787 -4.8787 -4.7961 -4.7961 -4.7351 -4.7351 -4.5305 -4.5305 -3.5946 -3.5946 -3.5441 -3.5441 -3.3979 -3.3979 -3.3399 -3.3399 -3.3368 -3.3368 -3.3091 -3.3091 -3.3022 -3.3022 -3.2519 -3.2519 -3.2377 -3.2377 -2.8590 -2.8590 -2.8263 -2.8263 -2.4746 -2.4746 -1.7747 -1.7747 -1.7233 -1.7233 3.4709 3.4709 3.5093 3.5093 4.8222 4.8222 5.1793 5.1793 5.1870 5.1870 5.4215 5.4215 5.6490 5.6490 5.7798 5.7798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9951 PWs) bands (ev): -18.0876 -18.0876 -17.9623 -17.9623 -17.9312 -17.9312 -17.9291 -17.9291 -17.8924 -17.8924 -17.8916 -17.8916 -9.4563 -9.4563 -8.6191 -8.6191 -8.6182 -8.6182 -7.3367 -7.3367 -6.5606 -6.5606 -6.3826 -6.3826 -5.9352 -5.9352 -5.9345 -5.9345 -5.8662 -5.8662 -5.7012 -5.7012 -5.6517 -5.6517 -5.5395 -5.5395 -4.7547 -4.7547 -4.7530 -4.7530 -4.6283 -4.6283 -4.5509 -4.5509 -4.3538 -4.3538 -4.2561 -4.2561 -3.5878 -3.5878 -3.5598 -3.5598 -3.5217 -3.5217 -3.4495 -3.4495 -3.4258 -3.4258 -3.3892 -3.3892 -3.2028 -3.2028 -3.1451 -3.1451 -3.1284 -3.1284 -2.9212 -2.9212 -2.9010 -2.9010 -2.5349 -2.5349 -1.9179 -1.9179 -1.8870 -1.8870 3.5159 3.5159 3.5353 3.5353 4.9262 4.9262 5.1494 5.1494 5.1610 5.1610 5.3661 5.3661 5.3917 5.3917 5.4125 5.4125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9965 PWs) bands (ev): -18.0818 -18.0818 -17.9505 -17.9505 -17.9380 -17.9380 -17.9350 -17.9350 -17.9040 -17.9040 -17.8857 -17.8857 -9.4465 -9.4465 -8.6509 -8.6509 -8.6154 -8.6154 -7.2428 -7.2428 -6.4898 -6.4898 -6.2184 -6.2184 -6.2053 -6.2053 -6.0260 -6.0260 -5.8769 -5.8769 -5.8659 -5.8659 -5.5304 -5.5304 -5.3093 -5.3093 -4.9672 -4.9672 -4.8028 -4.8028 -4.7398 -4.7398 -4.5173 -4.5173 -4.3490 -4.3490 -4.2005 -4.2005 -3.6004 -3.6004 -3.5670 -3.5670 -3.5574 -3.5574 -3.4459 -3.4459 -3.3964 -3.3964 -3.3203 -3.3203 -3.1383 -3.1383 -3.1326 -3.1326 -3.0844 -3.0844 -2.9514 -2.9514 -2.8169 -2.8169 -2.4891 -2.4891 -2.0675 -2.0675 -1.8329 -1.8329 3.4498 3.4498 3.5882 3.5882 5.0374 5.0374 5.1513 5.1513 5.1732 5.1732 5.2841 5.2841 5.4368 5.4368 5.5014 5.5014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9982 PWs) bands (ev): -18.0420 -18.0420 -17.9905 -17.9905 -17.9313 -17.9313 -17.9293 -17.9293 -17.9124 -17.9124 -17.8915 -17.8915 -9.3830 -9.3830 -8.6880 -8.6880 -8.6187 -8.6187 -7.3567 -7.3567 -6.5202 -6.5202 -6.3485 -6.3485 -5.9192 -5.9192 -5.8890 -5.8890 -5.7554 -5.7554 -5.6250 -5.6250 -5.5629 -5.5629 -5.4541 -5.4541 -4.9614 -4.9614 -4.8601 -4.8601 -4.7867 -4.7867 -4.6873 -4.6873 -4.6196 -4.6196 -4.5035 -4.5035 -3.5831 -3.5831 -3.5547 -3.5547 -3.4996 -3.4996 -3.3999 -3.3999 -3.3645 -3.3645 -3.3057 -3.3057 -3.2045 -3.2045 -3.1122 -3.1122 -3.0615 -3.0615 -2.8644 -2.8644 -2.7394 -2.7394 -2.4172 -2.4172 -1.8976 -1.8976 -1.8438 -1.8438 3.4276 3.4276 3.5502 3.5502 4.9532 4.9532 5.1293 5.1293 5.3050 5.3050 5.5210 5.5210 5.5694 5.5694 5.7388 5.7388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9997 PWs) bands (ev): -18.0538 -18.0538 -17.9865 -17.9865 -17.9371 -17.9371 -17.9215 -17.9215 -17.9010 -17.9010 -17.8965 -17.8965 -9.3947 -9.3947 -8.6538 -8.6538 -8.6219 -8.6219 -7.4419 -7.4419 -6.5521 -6.5521 -6.2789 -6.2789 -6.0919 -6.0919 -5.8818 -5.8818 -5.8509 -5.8509 -5.5192 -5.5192 -5.3135 -5.3135 -5.1890 -5.1890 -5.0816 -5.0816 -4.9845 -4.9845 -4.8036 -4.8036 -4.7131 -4.7131 -4.6409 -4.6409 -4.3841 -4.3841 -3.5829 -3.5829 -3.5252 -3.5252 -3.5134 -3.5134 -3.4121 -3.4121 -3.3329 -3.3329 -3.3148 -3.3148 -3.2779 -3.2779 -3.2657 -3.2657 -2.9847 -2.9847 -2.8360 -2.8360 -2.8157 -2.8157 -2.4590 -2.4590 -1.9383 -1.9383 -1.7476 -1.7476 3.4803 3.4803 3.5085 3.5085 4.9485 4.9485 5.0529 5.0529 5.3607 5.3607 5.4497 5.4497 5.5108 5.5108 5.6951 5.6951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9954 PWs) bands (ev): -18.0361 -18.0361 -18.0155 -18.0155 -17.9216 -17.9216 -17.9214 -17.9214 -17.9023 -17.9023 -17.8995 -17.8995 -9.3792 -9.3792 -8.6229 -8.6229 -8.6210 -8.6210 -7.6021 -7.6021 -6.5888 -6.5888 -6.4441 -6.4441 -5.8884 -5.8884 -5.8865 -5.8865 -5.5209 -5.5209 -5.4191 -5.4191 -5.1589 -5.1589 -5.1446 -5.1446 -5.1119 -5.1119 -5.0908 -5.0908 -4.8787 -4.8787 -4.7961 -4.7961 -4.7351 -4.7351 -4.5305 -4.5305 -3.5946 -3.5946 -3.5441 -3.5441 -3.3979 -3.3979 -3.3399 -3.3399 -3.3368 -3.3368 -3.3091 -3.3091 -3.3022 -3.3022 -3.2519 -3.2519 -3.2377 -3.2377 -2.8590 -2.8590 -2.8263 -2.8263 -2.4746 -2.4746 -1.7747 -1.7747 -1.7233 -1.7233 3.4709 3.4709 3.5093 3.5093 4.8222 4.8222 5.1793 5.1793 5.1870 5.1870 5.4215 5.4215 5.6490 5.6490 5.7798 5.7798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9982 PWs) bands (ev): -18.0420 -18.0420 -17.9905 -17.9905 -17.9313 -17.9313 -17.9293 -17.9293 -17.9124 -17.9124 -17.8915 -17.8915 -9.3830 -9.3830 -8.6880 -8.6880 -8.6187 -8.6187 -7.3567 -7.3567 -6.5202 -6.5202 -6.3485 -6.3485 -5.9192 -5.9192 -5.8890 -5.8890 -5.7554 -5.7554 -5.6250 -5.6250 -5.5629 -5.5629 -5.4541 -5.4541 -4.9614 -4.9614 -4.8601 -4.8601 -4.7867 -4.7867 -4.6873 -4.6873 -4.6196 -4.6196 -4.5035 -4.5035 -3.5831 -3.5831 -3.5547 -3.5547 -3.4996 -3.4996 -3.3999 -3.3999 -3.3645 -3.3645 -3.3057 -3.3057 -3.2045 -3.2045 -3.1122 -3.1122 -3.0615 -3.0615 -2.8644 -2.8644 -2.7394 -2.7394 -2.4172 -2.4172 -1.8976 -1.8976 -1.8438 -1.8438 3.4276 3.4276 3.5502 3.5502 4.9532 4.9532 5.1293 5.1293 5.3050 5.3050 5.5210 5.5210 5.5694 5.5694 5.7388 5.7388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 10002 PWs) bands (ev): -18.0426 -18.0426 -17.9574 -17.9574 -17.9402 -17.9402 -17.9367 -17.9367 -17.9356 -17.9356 -17.8853 -17.8853 -9.3876 -9.3876 -8.7387 -8.7387 -8.6156 -8.6156 -7.0087 -7.0087 -6.4841 -6.4841 -6.1586 -6.1586 -6.0881 -6.0881 -6.0264 -6.0264 -5.9294 -5.9294 -5.8683 -5.8683 -5.7737 -5.7737 -5.4502 -5.4502 -4.8971 -4.8971 -4.8246 -4.8246 -4.7531 -4.7531 -4.6261 -4.6261 -4.5415 -4.5415 -4.5123 -4.5123 -3.6190 -3.6190 -3.5651 -3.5651 -3.5605 -3.5605 -3.3978 -3.3978 -3.3575 -3.3575 -3.1651 -3.1651 -3.1348 -3.1348 -3.0502 -3.0502 -2.9273 -2.9273 -2.8606 -2.8606 -2.6589 -2.6589 -2.3544 -2.3544 -2.0677 -2.0677 -1.9790 -1.9790 3.3695 3.3695 3.6126 3.6126 4.9814 4.9814 5.2942 5.2942 5.3760 5.3760 5.4012 5.4012 5.6153 5.6154 5.6268 5.6268 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 9982 PWs) bands (ev): -18.0420 -18.0420 -17.9905 -17.9905 -17.9313 -17.9313 -17.9293 -17.9293 -17.9124 -17.9124 -17.8915 -17.8915 -9.3830 -9.3830 -8.6880 -8.6880 -8.6187 -8.6187 -7.3567 -7.3567 -6.5202 -6.5202 -6.3485 -6.3485 -5.9192 -5.9192 -5.8890 -5.8890 -5.7554 -5.7554 -5.6250 -5.6250 -5.5629 -5.5629 -5.4541 -5.4541 -4.9614 -4.9614 -4.8601 -4.8601 -4.7867 -4.7867 -4.6873 -4.6873 -4.6196 -4.6196 -4.5035 -4.5035 -3.5831 -3.5831 -3.5547 -3.5547 -3.4996 -3.4996 -3.3999 -3.3999 -3.3645 -3.3645 -3.3057 -3.3057 -3.2045 -3.2045 -3.1122 -3.1122 -3.0615 -3.0615 -2.8644 -2.8644 -2.7394 -2.7394 -2.4172 -2.4172 -1.8976 -1.8976 -1.8438 -1.8438 3.4276 3.4276 3.5502 3.5502 4.9532 4.9532 5.1293 5.1293 5.3050 5.3050 5.5210 5.5210 5.5694 5.5694 5.7387 5.7388 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 9997 PWs) bands (ev): -18.0538 -18.0538 -17.9865 -17.9865 -17.9371 -17.9371 -17.9215 -17.9215 -17.9010 -17.9010 -17.8965 -17.8965 -9.3947 -9.3947 -8.6538 -8.6538 -8.6219 -8.6219 -7.4419 -7.4419 -6.5521 -6.5521 -6.2789 -6.2789 -6.0919 -6.0919 -5.8818 -5.8818 -5.8509 -5.8509 -5.5192 -5.5192 -5.3135 -5.3135 -5.1890 -5.1890 -5.0816 -5.0816 -4.9845 -4.9845 -4.8036 -4.8036 -4.7131 -4.7131 -4.6409 -4.6409 -4.3841 -4.3841 -3.5829 -3.5829 -3.5252 -3.5252 -3.5134 -3.5134 -3.4121 -3.4121 -3.3329 -3.3329 -3.3148 -3.3148 -3.2779 -3.2779 -3.2657 -3.2657 -2.9847 -2.9847 -2.8360 -2.8360 -2.8157 -2.8157 -2.4590 -2.4590 -1.9383 -1.9383 -1.7476 -1.7476 3.4803 3.4803 3.5085 3.5085 4.9485 4.9485 5.0529 5.0529 5.3607 5.3607 5.4497 5.4497 5.5108 5.5108 5.6951 5.6951 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 10012 PWs) bands (ev): -18.0261 -18.0261 -17.9952 -17.9952 -17.9389 -17.9389 -17.9364 -17.9364 -17.9060 -17.9060 -17.8951 -17.8951 -9.3706 -9.3706 -8.7176 -8.7176 -8.6198 -8.6198 -7.2717 -7.2717 -6.4240 -6.4240 -6.2151 -6.2151 -6.1236 -6.1236 -5.9629 -5.9629 -5.8417 -5.8417 -5.8065 -5.8065 -5.4701 -5.4701 -5.1663 -5.1663 -5.1428 -5.1428 -4.8199 -4.8199 -4.7985 -4.7985 -4.7084 -4.7084 -4.6641 -4.6641 -4.5642 -4.5642 -3.5578 -3.5578 -3.5369 -3.5369 -3.5207 -3.5207 -3.3795 -3.3795 -3.3666 -3.3666 -3.3422 -3.3422 -3.3299 -3.3299 -2.9757 -2.9757 -2.9005 -2.9005 -2.8085 -2.8085 -2.7325 -2.7325 -2.3821 -2.3821 -2.0006 -2.0006 -1.8515 -1.8515 3.4319 3.4319 3.5329 3.5329 5.0515 5.0515 5.0565 5.0565 5.3822 5.3822 5.6312 5.6312 5.7137 5.7137 5.7264 5.7264 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 0.0000 0.0000 0.0000 0.0000 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 -0.1795 ev ! total energy = -410.35114091 Ry Harris-Foulkes estimate = -410.35114091 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -376.92543024 Ry hartree contribution = 225.01455049 Ry xc contribution = -132.64297659 Ry ewald contribution = -125.79728458 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZnPtxCNx6.save init_run : 2.62s CPU 2.81s WALL ( 1 calls) electrons : 66.91s CPU 69.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.92s CPU 2.00s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 55.94s CPU 56.63s WALL ( 12 calls) sum_band : 9.12s CPU 10.07s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.21s CPU 0.20s WALL ( 13 calls) newd : 1.47s CPU 2.41s WALL ( 13 calls) mix_rho : 0.13s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 325 calls) cegterg : 54.95s CPU 55.52s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.57s WALL ( 156 calls) addusdens : 1.05s CPU 1.85s WALL ( 12 calls) Called by *egterg: h_psi : 36.75s CPU 37.22s WALL ( 647 calls) s_psi : 1.50s CPU 1.53s WALL ( 647 calls) g_psi : 0.05s CPU 0.04s WALL ( 478 calls) cdiaghg : 13.23s CPU 13.29s WALL ( 634 calls) cegterg:over : 2.07s CPU 2.10s WALL ( 478 calls) cegterg:upda : 1.29s CPU 1.33s WALL ( 478 calls) cegterg:last : 0.48s CPU 0.47s WALL ( 156 calls) cdiaghg:chol : 0.52s CPU 0.56s WALL ( 634 calls) cdiaghg:inve : 0.43s CPU 0.39s WALL ( 634 calls) cdiaghg:para : 0.89s CPU 0.84s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 32.74s CPU 33.25s WALL ( 647 calls) h_psi:vnl : 3.94s CPU 3.89s WALL ( 647 calls) add_vuspsi : 1.79s CPU 1.77s WALL ( 647 calls) General routines calbec : 2.84s CPU 2.85s WALL ( 803 calls) fft : 0.56s CPU 0.59s WALL ( 387 calls) ffts : 0.04s CPU 0.05s WALL ( 100 calls) fftw : 36.22s CPU 36.81s WALL ( 189328 calls) interpolate : 0.20s CPU 0.20s WALL ( 100 calls) Parallel routines fft_scatter : 24.77s CPU 25.41s WALL ( 189815 calls) PWSCF : 1m14.92s CPU 1m25.31s WALL This run was terminated on: 4:29: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=