Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:17:28 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 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 71 30 8 3392 922 138 Max 72 31 9 3397 953 144 Sum 5161 2197 613 244433 67529 10081 bravais-lattice index = 14 lattice parameter (alat) = 13.1406 a.u. unit-cell volume = 1604.4535 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.140565 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 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 Cl 7.00 35.45300 Cl( 1.00) Pt 10.00 195.08400 Pt( 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: 244433 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 67529 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 250, 74) NL pseudopotentials 0.51 Mb ( 125, 266) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3393) G-vector shells 0.01 Mb ( 1018) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 250, 296) Each subspace H/S matrix 0.04 Mb ( 49, 49) Each matrix 0.60 Mb ( 266, 2, 74) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 61.99977, renormalised to 62.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 82.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 8.2 secs total energy = -301.72159847 Ry Harris-Foulkes estimate = -313.24982426 Ry estimated scf accuracy < 13.37893854 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 14.1 secs total energy = -284.58487747 Ry Harris-Foulkes estimate = -352.90673569 Ry estimated scf accuracy < 825.93466623 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 18.3 secs total energy = -312.67177720 Ry Harris-Foulkes estimate = -326.22974980 Ry estimated scf accuracy < 42.87117535 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 23.6 secs total energy = -313.60917042 Ry Harris-Foulkes estimate = -314.63616748 Ry estimated scf accuracy < 14.43653069 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 27.2 secs total energy = -312.80851224 Ry Harris-Foulkes estimate = -313.71754252 Ry estimated scf accuracy < 6.35055266 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 total cpu time spent up to now is 30.3 secs total energy = -312.91002469 Ry Harris-Foulkes estimate = -312.96279302 Ry estimated scf accuracy < 2.00944640 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 1.5 total cpu time spent up to now is 33.4 secs total energy = -313.18944858 Ry Harris-Foulkes estimate = -312.92720922 Ry estimated scf accuracy < 1.47347338 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 36.4 secs total energy = -311.47887563 Ry Harris-Foulkes estimate = -313.39707175 Ry estimated scf accuracy < 11.16220139 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 4.8 total cpu time spent up to now is 40.7 secs total energy = -312.82095914 Ry Harris-Foulkes estimate = -313.01319962 Ry estimated scf accuracy < 8.00729522 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 43.7 secs total energy = -313.19934309 Ry Harris-Foulkes estimate = -312.84959998 Ry estimated scf accuracy < 3.75557027 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 46.7 secs total energy = -312.95784593 Ry Harris-Foulkes estimate = -313.48376214 Ry estimated scf accuracy < 14.79139472 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 49.7 secs total energy = -312.16066893 Ry Harris-Foulkes estimate = -313.04194094 Ry estimated scf accuracy < 8.91538406 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 52.7 secs total energy = -312.78416462 Ry Harris-Foulkes estimate = -312.79729132 Ry estimated scf accuracy < 0.46984847 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 55.7 secs total energy = -312.77238987 Ry Harris-Foulkes estimate = -312.78854736 Ry estimated scf accuracy < 0.34935334 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.7 secs total energy = -312.75578260 Ry Harris-Foulkes estimate = -312.77509320 Ry estimated scf accuracy < 0.21463613 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 61.7 secs total energy = -312.74927334 Ry Harris-Foulkes estimate = -312.76229920 Ry estimated scf accuracy < 0.06669295 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs total energy = -312.74505046 Ry Harris-Foulkes estimate = -312.75834890 Ry estimated scf accuracy < 0.18082525 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 67.7 secs total energy = -312.74472722 Ry Harris-Foulkes estimate = -312.74881029 Ry estimated scf accuracy < 0.08777458 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 70.7 secs total energy = -312.74425642 Ry Harris-Foulkes estimate = -312.74581058 Ry estimated scf accuracy < 0.04479609 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 73.7 secs total energy = -312.73494857 Ry Harris-Foulkes estimate = -312.74449805 Ry estimated scf accuracy < 0.03168541 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 2.5 total cpu time spent up to now is 77.0 secs total energy = -312.74042866 Ry Harris-Foulkes estimate = -312.74177436 Ry estimated scf accuracy < 0.00947506 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 80.0 secs total energy = -312.74120787 Ry Harris-Foulkes estimate = -312.74136342 Ry estimated scf accuracy < 0.00143961 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 83.0 secs total energy = -312.74127420 Ry Harris-Foulkes estimate = -312.74128786 Ry estimated scf accuracy < 0.00005571 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-08, avg # of iterations = 3.1 total cpu time spent up to now is 86.9 secs total energy = -312.74128791 Ry Harris-Foulkes estimate = -312.74128985 Ry estimated scf accuracy < 0.00000519 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 90.5 secs total energy = -312.74128833 Ry Harris-Foulkes estimate = -312.74128964 Ry estimated scf accuracy < 0.00001043 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 93.5 secs total energy = -312.74128904 Ry Harris-Foulkes estimate = -312.74128916 Ry estimated scf accuracy < 0.00000083 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 1.0 total cpu time spent up to now is 96.5 secs total energy = -312.74128912 Ry Harris-Foulkes estimate = -312.74128912 Ry estimated scf accuracy < 0.00000004 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 3.0 total cpu time spent up to now is 100.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8393 PWs) bands (ev): -13.8820 -13.8820 -13.0737 -13.0737 -13.0304 -13.0304 -13.0304 -13.0304 -13.0090 -13.0090 -13.0090 -13.0090 -11.0025 -11.0025 -10.9765 -10.9765 -4.6011 -4.6011 -4.4923 -4.4923 -4.4923 -4.4923 -3.6081 -3.6081 -3.6081 -3.6081 -3.3328 -3.3328 -2.6406 -2.6406 -2.4232 -2.4232 -2.4232 -2.4232 -0.7737 -0.7737 -0.7737 -0.7737 -0.4701 -0.4701 -0.4012 -0.4012 -0.3990 -0.3990 -0.3990 -0.3990 -0.3350 -0.3350 -0.3079 -0.3079 -0.3079 -0.3079 0.3249 0.3249 0.3960 0.3960 0.3960 0.3960 0.8798 0.8798 0.9248 0.9248 0.9248 0.9248 1.0316 1.0316 1.0316 1.0316 1.0966 1.0966 2.8104 2.8104 2.8104 2.8104 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 0.0002 0.0002 0.0000 0.0000 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 ( 8432 PWs) bands (ev): -13.8212 -13.8212 -13.1195 -13.1195 -13.0747 -13.0747 -13.0728 -13.0728 -12.9974 -12.9974 -12.9666 -12.9666 -11.0060 -11.0060 -10.9854 -10.9854 -4.5557 -4.5557 -4.5390 -4.5390 -4.4064 -4.4064 -3.6042 -3.6042 -3.5662 -3.5662 -3.2628 -3.2628 -2.6132 -2.6132 -2.2813 -2.2813 -2.1755 -2.1755 -0.9117 -0.9117 -0.9078 -0.9078 -0.7574 -0.7574 -0.4411 -0.4411 -0.3405 -0.3405 -0.3023 -0.3023 -0.2707 -0.2707 -0.2579 -0.2579 -0.0811 -0.0811 0.1775 0.1775 0.2136 0.2136 0.2812 0.2812 0.6668 0.6668 0.8468 0.8468 0.8812 0.8812 0.9062 0.9062 0.9934 0.9934 1.0389 1.0389 2.6597 2.6597 2.6696 2.6696 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 0.9994 0.9994 0.0028 0.0028 0.0002 0.0002 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 ( 8424 PWs) bands (ev): -13.7439 -13.7439 -13.2070 -13.2070 -13.0940 -13.0940 -13.0940 -13.0940 -12.9856 -12.9856 -12.9453 -12.9453 -11.0043 -11.0043 -10.9992 -10.9992 -4.6128 -4.6128 -4.5847 -4.5847 -4.1748 -4.1748 -3.5845 -3.5845 -3.5025 -3.5025 -3.1766 -3.1766 -2.7409 -2.7409 -2.0381 -2.0381 -1.9143 -1.9143 -1.0347 -1.0347 -0.9759 -0.9759 -0.9394 -0.9394 -0.4564 -0.4564 -0.4193 -0.4193 -0.2130 -0.2130 -0.1548 -0.1548 -0.1525 -0.1525 -0.0495 -0.0495 -0.0078 -0.0078 0.1142 0.1142 0.1716 0.1716 0.5068 0.5068 0.5133 0.5133 0.8602 0.8602 0.8819 0.8819 0.9578 0.9578 0.9867 0.9867 2.5276 2.5276 2.5514 2.5514 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 0.0010 0.0010 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 8432 PWs) bands (ev): -13.8212 -13.8212 -13.1195 -13.1195 -13.0747 -13.0747 -13.0728 -13.0728 -12.9974 -12.9974 -12.9666 -12.9666 -11.0060 -11.0060 -10.9854 -10.9854 -4.5557 -4.5557 -4.5390 -4.5390 -4.4064 -4.4064 -3.6042 -3.6042 -3.5662 -3.5662 -3.2628 -3.2628 -2.6132 -2.6132 -2.2813 -2.2813 -2.1755 -2.1755 -0.9117 -0.9117 -0.9078 -0.9078 -0.7574 -0.7574 -0.4411 -0.4411 -0.3405 -0.3405 -0.3023 -0.3023 -0.2707 -0.2707 -0.2579 -0.2579 -0.0811 -0.0811 0.1775 0.1775 0.2136 0.2136 0.2812 0.2812 0.6668 0.6668 0.8468 0.8468 0.8812 0.8812 0.9062 0.9062 0.9934 0.9934 1.0389 1.0389 2.6597 2.6597 2.6696 2.6696 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 0.9994 0.9994 0.0028 0.0028 0.0002 0.0002 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 ( 8468 PWs) bands (ev): -13.8025 -13.8025 -13.1421 -13.1421 -13.0698 -13.0698 -13.0273 -13.0273 -13.0149 -13.0149 -13.0018 -13.0018 -11.0086 -11.0086 -10.9867 -10.9867 -4.6678 -4.6678 -4.4884 -4.4884 -4.3132 -4.3132 -3.5829 -3.5829 -3.5700 -3.5700 -3.2412 -3.2412 -2.4840 -2.4840 -2.2881 -2.2881 -2.1501 -2.1501 -0.9922 -0.9922 -0.9099 -0.9099 -0.6529 -0.6529 -0.5220 -0.5220 -0.4558 -0.4558 -0.3490 -0.3490 -0.2633 -0.2633 -0.2263 -0.2263 -0.0686 -0.0686 0.0977 0.0977 0.2036 0.2036 0.3730 0.3730 0.6687 0.6687 0.8135 0.8135 0.8382 0.8382 0.8652 0.8652 0.9540 0.9540 1.0178 1.0178 2.3732 2.3732 2.8074 2.8074 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 0.9993 0.9993 0.0314 0.0314 0.0053 0.0053 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 8458 PWs) bands (ev): -13.7259 -13.7259 -13.2074 -13.2074 -13.0888 -13.0888 -13.0700 -13.0700 -13.0097 -13.0097 -12.9747 -12.9747 -11.0088 -11.0088 -10.9981 -10.9981 -4.7132 -4.7132 -4.5427 -4.5427 -4.0853 -4.0853 -3.5638 -3.5638 -3.5262 -3.5262 -3.1646 -3.1646 -2.4724 -2.4724 -2.0940 -2.0940 -1.9387 -1.9387 -1.0275 -1.0275 -0.9774 -0.9774 -0.7357 -0.7357 -0.6963 -0.6963 -0.6040 -0.6040 -0.3240 -0.3240 -0.2254 -0.2254 -0.1594 -0.1594 -0.1337 -0.1337 0.0354 0.0354 0.2208 0.2208 0.2836 0.2836 0.5688 0.5688 0.6140 0.6140 0.7947 0.7947 0.8319 0.8319 0.8557 0.8557 0.9380 0.9380 2.2271 2.2271 2.6690 2.6690 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 0.1144 0.1144 0.0083 0.0083 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 8452 PWs) bands (ev): -13.7502 -13.7502 -13.1922 -13.1922 -13.0942 -13.0942 -13.0574 -13.0574 -13.0171 -13.0171 -12.9593 -12.9593 -11.0069 -11.0069 -10.9963 -10.9963 -4.6156 -4.6156 -4.5947 -4.5947 -4.1804 -4.1804 -3.5790 -3.5790 -3.5366 -3.5366 -3.1901 -3.1901 -2.4879 -2.4879 -2.2117 -2.2117 -1.9373 -1.9373 -1.0461 -1.0461 -0.8770 -0.8770 -0.7853 -0.7853 -0.6961 -0.6961 -0.5529 -0.5529 -0.2575 -0.2575 -0.1790 -0.1790 -0.1566 -0.1566 -0.0127 -0.0127 0.0085 0.0085 0.1353 0.1353 0.2269 0.2269 0.6032 0.6032 0.6997 0.6997 0.7865 0.7865 0.8678 0.8678 0.8900 0.8900 0.9602 0.9602 2.4901 2.4901 2.5339 2.5339 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 0.9929 0.9929 0.1903 0.1903 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8424 PWs) bands (ev): -13.7439 -13.7439 -13.2070 -13.2070 -13.0940 -13.0940 -13.0940 -13.0940 -12.9856 -12.9856 -12.9453 -12.9453 -11.0043 -11.0043 -10.9992 -10.9992 -4.6128 -4.6128 -4.5847 -4.5847 -4.1748 -4.1748 -3.5845 -3.5845 -3.5025 -3.5025 -3.1766 -3.1766 -2.7409 -2.7409 -2.0381 -2.0381 -1.9143 -1.9143 -1.0347 -1.0347 -0.9759 -0.9759 -0.9394 -0.9394 -0.4564 -0.4564 -0.4193 -0.4193 -0.2130 -0.2130 -0.1548 -0.1548 -0.1525 -0.1525 -0.0495 -0.0495 -0.0078 -0.0078 0.1142 0.1142 0.1716 0.1716 0.5068 0.5068 0.5133 0.5133 0.8602 0.8602 0.8819 0.8819 0.9578 0.9578 0.9867 0.9867 2.5276 2.5276 2.5514 2.5514 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 0.0010 0.0010 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 8458 PWs) bands (ev): -13.7259 -13.7259 -13.2074 -13.2074 -13.0888 -13.0888 -13.0700 -13.0700 -13.0097 -13.0097 -12.9747 -12.9747 -11.0088 -11.0088 -10.9981 -10.9981 -4.7132 -4.7132 -4.5427 -4.5427 -4.0853 -4.0853 -3.5638 -3.5638 -3.5262 -3.5262 -3.1646 -3.1646 -2.4724 -2.4724 -2.0940 -2.0940 -1.9387 -1.9387 -1.0275 -1.0275 -0.9774 -0.9774 -0.7357 -0.7357 -0.6963 -0.6963 -0.6040 -0.6040 -0.3240 -0.3240 -0.2254 -0.2254 -0.1594 -0.1594 -0.1337 -0.1337 0.0354 0.0354 0.2208 0.2208 0.2836 0.2836 0.5688 0.5688 0.6140 0.6140 0.7947 0.7947 0.8319 0.8319 0.8557 0.8557 0.9380 0.9380 2.2271 2.2271 2.6690 2.6690 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 0.1144 0.1144 0.0083 0.0083 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8480 PWs) bands (ev): -13.7064 -13.7064 -13.2015 -13.2015 -13.0954 -13.0954 -13.0347 -13.0347 -13.0242 -13.0242 -13.0208 -13.0208 -11.0148 -11.0148 -10.9958 -10.9958 -4.8204 -4.8204 -4.4849 -4.4849 -3.9779 -3.9779 -3.5347 -3.5347 -3.5247 -3.5247 -3.1369 -3.1369 -2.3366 -2.3366 -2.1370 -2.1370 -1.9139 -1.9139 -1.0470 -1.0470 -0.9903 -0.9903 -0.9008 -0.9008 -0.5321 -0.5321 -0.4914 -0.4914 -0.4429 -0.4429 -0.3249 -0.3249 -0.2799 -0.2799 -0.1918 -0.1918 0.0926 0.0926 0.3624 0.3624 0.3681 0.3681 0.4561 0.4561 0.4971 0.4971 0.8047 0.8047 0.8337 0.8337 0.8408 0.8408 0.8970 0.8970 1.9098 1.9098 2.8046 2.8046 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 0.0584 0.0584 0.0073 0.0073 0.0043 0.0043 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 8458 PWs) bands (ev): -13.7259 -13.7259 -13.2074 -13.2074 -13.0888 -13.0888 -13.0700 -13.0700 -13.0097 -13.0097 -12.9747 -12.9747 -11.0088 -11.0088 -10.9981 -10.9981 -4.7132 -4.7132 -4.5427 -4.5427 -4.0853 -4.0853 -3.5638 -3.5638 -3.5262 -3.5262 -3.1646 -3.1646 -2.4724 -2.4724 -2.0940 -2.0940 -1.9387 -1.9387 -1.0275 -1.0275 -0.9774 -0.9774 -0.7357 -0.7357 -0.6963 -0.6963 -0.6040 -0.6040 -0.3240 -0.3240 -0.2254 -0.2254 -0.1594 -0.1594 -0.1337 -0.1337 0.0354 0.0354 0.2208 0.2208 0.2836 0.2836 0.5688 0.5688 0.6140 0.6140 0.7947 0.7947 0.8319 0.8319 0.8557 0.8557 0.9380 0.9380 2.2271 2.2271 2.6690 2.6690 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 0.1144 0.1144 0.0083 0.0083 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 8452 PWs) bands (ev): -13.7502 -13.7502 -13.1922 -13.1922 -13.0942 -13.0942 -13.0574 -13.0574 -13.0171 -13.0171 -12.9593 -12.9593 -11.0069 -11.0069 -10.9963 -10.9963 -4.6156 -4.6156 -4.5947 -4.5947 -4.1804 -4.1804 -3.5790 -3.5790 -3.5366 -3.5366 -3.1901 -3.1901 -2.4879 -2.4879 -2.2117 -2.2117 -1.9373 -1.9373 -1.0461 -1.0461 -0.8770 -0.8770 -0.7853 -0.7853 -0.6961 -0.6961 -0.5529 -0.5529 -0.2575 -0.2575 -0.1790 -0.1790 -0.1566 -0.1566 -0.0127 -0.0127 0.0085 0.0085 0.1353 0.1353 0.2269 0.2269 0.6032 0.6032 0.6997 0.6997 0.7865 0.7865 0.8678 0.8678 0.8900 0.8900 0.9602 0.9602 2.4901 2.4901 2.5339 2.5339 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 0.9929 0.9929 0.1903 0.1903 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8432 PWs) bands (ev): -13.6995 -13.6995 -13.2246 -13.2246 -13.0815 -13.0815 -13.0682 -13.0682 -13.0329 -13.0329 -12.9762 -12.9762 -11.0053 -11.0053 -11.0051 -11.0051 -4.7296 -4.7296 -4.5687 -4.5687 -3.9959 -3.9959 -3.5473 -3.5473 -3.5309 -3.5309 -3.1461 -3.1461 -2.3020 -2.3020 -2.0630 -2.0630 -1.9986 -1.9986 -0.9408 -0.9408 -0.9069 -0.9069 -0.7752 -0.7752 -0.7024 -0.7024 -0.6691 -0.6691 -0.5963 -0.5963 -0.4609 -0.4609 0.0022 0.0022 0.0265 0.0265 0.0634 0.0634 0.0739 0.0739 0.3311 0.3311 0.6411 0.6411 0.6603 0.6603 0.7190 0.7190 0.7523 0.7523 0.8297 0.8297 0.8588 0.8588 2.1652 2.1652 2.6124 2.6124 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 0.9999 0.9999 0.9996 0.9996 0.9712 0.9712 0.7445 0.7445 0.0098 0.0098 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.7669 ev ! total energy = -312.74128912 Ry Harris-Foulkes estimate = -312.74128912 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.35567569 Ry hartree contribution = 68.02446348 Ry xc contribution = -98.05710736 Ry ewald contribution = -199.35224330 Ry smearing contrib. (-TS) = -0.00072625 Ry convergence has been achieved in 28 iterations Writing output data file PtxNCl3x2.save init_run : 1.60s CPU 1.73s WALL ( 1 calls) electrons : 94.26s CPU 95.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.12s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 71.49s CPU 72.47s WALL ( 28 calls) sum_band : 18.02s CPU 18.19s WALL ( 28 calls) v_of_rho : 0.40s CPU 0.41s WALL ( 29 calls) v_h : 0.03s CPU 0.03s WALL ( 29 calls) v_xc : 0.37s CPU 0.38s WALL ( 29 calls) newd : 3.95s CPU 4.00s WALL ( 29 calls) mix_rho : 0.28s CPU 0.27s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.20s WALL ( 741 calls) cegterg : 68.21s CPU 68.91s WALL ( 364 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.95s WALL ( 364 calls) addusdens : 2.75s CPU 2.76s WALL ( 28 calls) Called by *egterg: h_psi : 48.99s CPU 49.65s WALL ( 1089 calls) s_psi : 3.12s CPU 3.14s WALL ( 1089 calls) g_psi : 0.05s CPU 0.05s WALL ( 712 calls) cdiaghg : 11.90s CPU 11.84s WALL ( 1076 calls) cegterg:over : 1.76s CPU 1.82s WALL ( 712 calls) cegterg:upda : 1.04s CPU 1.08s WALL ( 712 calls) cegterg:last : 0.66s CPU 0.65s WALL ( 377 calls) cdiaghg:chol : 0.58s CPU 0.55s WALL ( 1076 calls) cdiaghg:inve : 0.34s CPU 0.32s WALL ( 1076 calls) cdiaghg:para : 0.61s CPU 0.65s WALL ( 2152 calls) Called by h_psi: h_psi:vloc : 42.03s CPU 42.70s WALL ( 1089 calls) h_psi:vnl : 6.86s CPU 6.86s WALL ( 1089 calls) add_vuspsi : 3.63s CPU 3.65s WALL ( 1089 calls) General routines calbec : 4.69s CPU 4.64s WALL ( 1453 calls) fft : 0.93s CPU 0.93s WALL ( 883 calls) ffts : 0.08s CPU 0.08s WALL ( 228 calls) fftw : 48.27s CPU 48.77s WALL ( 296288 calls) interpolate : 0.32s CPU 0.32s WALL ( 228 calls) Parallel routines fft_scatter : 31.47s CPU 31.53s WALL ( 297399 calls) PWSCF : 1m39.87s CPU 1m43.18s WALL This run was terminated on: 8:19:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=