Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29: 9 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 9 2 745 185 30 Max 24 10 3 749 198 37 Sum 1111 451 139 35887 9229 1607 bravais-lattice index = 14 lattice parameter (alat) = 6.0979 a.u. unit-cell volume = 235.3877 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.097919 celldm(2)= 1.000000 celldm(3)= 1.198693 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.198693 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.834242 ) PseudoPot. # 1 for Pt read from file: /home/autes/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 N read from file: /home/autes/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) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1390403), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2780805), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.4171208), wk = 0.0026042 k( 5) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.1443376 0.1390403), wk = 0.0312500 k( 7) = ( 0.0000000 0.1443376 0.2780805), wk = 0.0312500 k( 8) = ( 0.0000000 0.1443376 -0.4171208), wk = 0.0156250 k( 9) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.2886751 0.1390403), wk = 0.0312500 k( 11) = ( 0.0000000 0.2886751 0.2780805), wk = 0.0312500 k( 12) = ( 0.0000000 0.2886751 -0.4171208), wk = 0.0156250 k( 13) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 0.4330127 0.1390403), wk = 0.0312500 k( 15) = ( 0.0000000 0.4330127 0.2780805), wk = 0.0312500 k( 16) = ( 0.0000000 0.4330127 -0.4171208), wk = 0.0156250 k( 17) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5773503 0.1390403), wk = 0.0156250 k( 19) = ( 0.0000000 -0.5773503 0.2780805), wk = 0.0156250 k( 20) = ( 0.0000000 -0.5773503 -0.4171208), wk = 0.0078125 k( 21) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0156250 k( 22) = ( 0.1250000 0.2165064 0.1390403), wk = 0.0312500 k( 23) = ( 0.1250000 0.2165064 0.2780805), wk = 0.0312500 k( 24) = ( 0.1250000 0.2165064 -0.4171208), wk = 0.0156250 k( 25) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0312500 k( 26) = ( 0.1250000 0.3608439 0.1390403), wk = 0.0625000 k( 27) = ( 0.1250000 0.3608439 0.2780805), wk = 0.0625000 k( 28) = ( 0.1250000 0.3608439 -0.4171208), wk = 0.0312500 k( 29) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0312500 k( 30) = ( 0.1250000 0.5051815 0.1390403), wk = 0.0625000 k( 31) = ( 0.1250000 0.5051815 0.2780805), wk = 0.0625000 k( 32) = ( 0.1250000 0.5051815 -0.4171208), wk = 0.0312500 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0156250 k( 34) = ( 0.2500000 0.4330127 0.1390403), wk = 0.0312500 k( 35) = ( 0.2500000 0.4330127 0.2780805), wk = 0.0312500 k( 36) = ( 0.2500000 0.4330127 -0.4171208), wk = 0.0156250 k( 37) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0156250 k( 38) = ( 0.2500000 0.5773503 0.1390403), wk = 0.0312500 k( 39) = ( 0.2500000 0.5773503 0.2780805), wk = 0.0312500 k( 40) = ( 0.2500000 0.5773503 -0.4171208), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0312500 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0312500 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0312500 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0156250 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0156250 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 22) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0312500 k( 23) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0312500 k( 24) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0625000 k( 27) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 28) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 29) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k( 30) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0625000 k( 31) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 32) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500 k( 33) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 34) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0312500 k( 35) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0312500 k( 36) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0156250 k( 38) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0312500 k( 39) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0312500 k( 40) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0156250 Dense grid: 35887 G-vectors FFT dimensions: ( 45, 45, 50) Smooth grid: 9229 G-vectors FFT dimensions: ( 25, 25, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 64, 28) NL pseudopotentials 0.03 Mb ( 32, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 749) G-vector shells 0.00 Mb ( 386) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 64, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 19.99981, renormalised to 20.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 54.3 secs per-process dynamical memory: 27.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 61.2 secs total energy = -105.60651613 Ry Harris-Foulkes estimate = -106.02902720 Ry estimated scf accuracy < 0.92693643 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-03, avg # of iterations = 1.9 total cpu time spent up to now is 63.5 secs total energy = -105.85051443 Ry Harris-Foulkes estimate = -105.94818271 Ry estimated scf accuracy < 0.31138721 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 65.3 secs total energy = -105.87808366 Ry Harris-Foulkes estimate = -105.88551261 Ry estimated scf accuracy < 0.01662120 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 3.5 total cpu time spent up to now is 68.4 secs total energy = -105.87832882 Ry Harris-Foulkes estimate = -105.88840824 Ry estimated scf accuracy < 0.02051397 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 70.5 secs total energy = -105.88278538 Ry Harris-Foulkes estimate = -105.88719887 Ry estimated scf accuracy < 0.01194207 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 1.2 total cpu time spent up to now is 72.2 secs total energy = -105.88497443 Ry Harris-Foulkes estimate = -105.88514383 Ry estimated scf accuracy < 0.00029644 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.7 total cpu time spent up to now is 74.5 secs total energy = -105.88509178 Ry Harris-Foulkes estimate = -105.88518515 Ry estimated scf accuracy < 0.00025620 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.5 total cpu time spent up to now is 76.3 secs total energy = -105.88514068 Ry Harris-Foulkes estimate = -105.88514425 Ry estimated scf accuracy < 0.00000929 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 2.6 total cpu time spent up to now is 78.5 secs total energy = -105.88514413 Ry Harris-Foulkes estimate = -105.88514472 Ry estimated scf accuracy < 0.00000167 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 2.1 total cpu time spent up to now is 80.6 secs total energy = -105.88514506 Ry Harris-Foulkes estimate = -105.88514489 Ry estimated scf accuracy < 0.00000092 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 82.3 secs total energy = -105.88514461 Ry Harris-Foulkes estimate = -105.88514509 Ry estimated scf accuracy < 0.00000143 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.9 total cpu time spent up to now is 84.2 secs total energy = -105.88514489 Ry Harris-Foulkes estimate = -105.88514489 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.2 total cpu time spent up to now is 86.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1155 PWs) bands (ev): -11.3731 -11.3731 0.6454 0.6454 0.9459 0.9459 4.2705 4.2705 4.4333 4.4333 7.2612 7.2612 8.1727 8.1727 8.4325 8.4325 9.1382 9.1382 9.7218 9.7218 13.6277 13.6277 14.0271 14.0271 14.1634 14.1634 21.9505 21.9505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1390 ( 1161 PWs) bands (ev): -11.3268 -11.3268 -0.7245 -0.7245 2.5489 2.5489 4.3199 4.4335 4.5010 4.5010 7.3027 7.3027 7.3333 8.1437 8.2750 8.2750 8.9665 9.7227 9.7227 9.8842 13.6133 13.6133 14.0475 14.1130 14.1130 14.2754 19.4588 19.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2781 ( 1186 PWs) bands (ev): -11.2309 -11.2309 -1.7586 -1.7586 4.1583 4.1583 4.5513 4.6470 4.6470 4.7182 6.6793 7.2173 7.3643 7.3643 7.9613 7.9613 9.5332 9.6374 9.6374 10.1129 13.6847 13.6847 14.1324 14.3455 14.3471 14.3471 17.1779 17.1779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4171 ( 1144 PWs) bands (ev): -11.1810 -11.1810 -2.1305 -2.1305 4.7172 4.7172 4.7984 4.7984 4.9255 4.9255 6.6026 6.6026 7.4491 7.4491 7.6888 7.6888 9.5596 9.5596 9.9156 9.9156 13.8848 13.8848 14.3150 14.3150 14.4869 14.4869 16.0924 16.0924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1161 PWs) bands (ev): -11.3191 -11.3191 0.5924 0.5924 1.1052 1.1052 3.9899 3.9899 4.4144 4.4144 7.2620 7.2620 8.1146 8.1146 8.4671 8.4671 9.2057 9.2057 9.7676 9.7676 13.7960 13.7960 14.0635 14.0635 14.3031 14.3031 21.3549 21.3549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1390 ( 1165 PWs) bands (ev): -11.2779 -11.2773 -0.6242 -0.6216 2.5346 2.5354 4.0724 4.1254 4.4403 4.4856 7.1129 7.3397 7.6049 7.9086 8.2863 8.3332 9.1822 9.6699 9.8595 10.0494 13.5081 13.6300 14.1522 14.2097 14.2670 14.3292 19.9342 19.9399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2781 ( 1167 PWs) bands (ev): -11.1923 -11.1917 -1.6075 -1.6056 4.0054 4.0283 4.3527 4.3845 4.5307 4.6084 6.6714 7.1132 7.4599 7.4903 7.9990 8.0229 9.6743 9.7630 9.9148 10.2844 13.2021 13.3276 14.1290 14.2179 14.6749 14.7140 17.7547 17.7957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.4171 ( 1178 PWs) bands (ev): -11.1478 -11.1478 -1.9605 -1.9605 4.4420 4.4420 4.6117 4.6117 4.8026 4.8026 6.5794 6.5794 7.4910 7.4910 7.8606 7.8606 9.7684 9.7684 10.1217 10.1217 13.1433 13.1433 14.1848 14.1848 15.1993 15.1993 16.5997 16.5997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1167 PWs) bands (ev): -11.1861 -11.1861 0.4741 0.4741 1.4784 1.4784 3.3122 3.3122 4.5116 4.5116 7.1847 7.1847 7.9941 7.9941 8.5297 8.5297 9.4066 9.4066 9.9451 9.9451 13.3119 13.3119 14.7179 14.7179 14.9298 14.9298 20.0414 20.0414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1390 ( 1168 PWs) bands (ev): -11.1577 -11.1556 -0.4015 -0.3946 2.5101 2.5194 3.4416 3.4715 4.4286 4.4815 7.0257 7.3626 7.7801 7.8523 8.3960 8.4034 9.4558 9.6605 10.2221 10.2778 12.8337 12.9435 14.3672 14.4637 15.1845 15.1986 20.4402 20.5825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2781 ( 1167 PWs) bands (ev): -11.0976 -11.0954 -1.2394 -1.2340 3.4880 3.5286 4.0254 4.0310 4.3183 4.3792 6.6794 6.9607 7.7951 7.8366 8.2615 8.2985 9.8840 9.9827 10.5064 10.6221 12.2466 12.3409 13.7834 13.8904 15.7325 15.7767 18.9222 19.0465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4171 ( 1174 PWs) bands (ev): -11.0657 -11.0657 -1.5413 -1.5413 3.7277 3.7277 4.2822 4.2822 4.6101 4.6101 6.4515 6.4515 7.9817 7.9817 8.1859 8.1859 10.1768 10.1768 10.6057 10.6057 12.0407 12.0407 13.5600 13.5600 16.3556 16.3556 17.7807 17.7807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1161 PWs) bands (ev): -11.0493 -11.0493 0.3668 0.3668 1.7979 1.7979 2.7846 2.7846 4.5975 4.5975 7.1095 7.1095 7.9575 7.9575 8.5879 8.5879 9.5851 9.5851 10.1625 10.1625 13.0651 13.0651 15.1210 15.1210 15.3598 15.3598 18.9587 18.9587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1390 ( 1151 PWs) bands (ev): -11.0343 -11.0306 -0.2150 -0.2087 2.4571 2.4943 2.9574 2.9806 4.3934 4.4406 7.1415 7.4115 7.9379 8.0549 8.4753 8.6048 9.5182 9.6640 10.3640 10.4323 12.3831 12.4642 14.5333 14.6135 16.0077 16.0338 19.1780 19.1899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2781 ( 1156 PWs) bands (ev): -11.0001 -10.9963 -0.8731 -0.8671 2.9490 2.9957 3.8041 3.8330 4.1086 4.1579 6.8970 7.1155 8.1143 8.2439 8.6963 8.7323 9.8400 9.9540 10.7198 10.8461 11.5018 11.7703 13.3607 13.4960 16.8163 16.9088 19.3293 19.5713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4171 ( 1170 PWs) bands (ev): -10.9809 -10.9809 -1.1150 -1.1150 3.1009 3.1009 3.9988 3.9988 4.4486 4.4486 6.5475 6.5475 8.3944 8.3944 8.7599 8.7599 10.4697 10.4697 10.7722 10.7722 11.3606 11.3606 12.7316 12.7316 17.3803 17.3803 18.7579 18.7579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1150 PWs) bands (ev): -10.9915 -10.9915 0.3251 0.3251 1.8827 1.8827 2.6259 2.6259 4.6274 4.6274 7.0803 7.0803 8.0247 8.0247 8.5797 8.5797 9.6434 9.6434 10.2695 10.2695 13.0343 13.0343 15.2810 15.2810 15.3238 15.3238 18.6019 18.6019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1390 ( 1160 PWs) bands (ev): -10.9822 -10.9778 -0.1507 -0.1470 2.3933 2.4510 2.8232 2.8411 4.3704 4.4145 7.2645 7.4706 8.0913 8.2306 8.5083 8.6845 9.2894 9.7537 10.3760 10.3890 12.2358 12.4382 14.5866 14.6597 16.3235 16.3652 18.5262 18.5367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2781 ( 1158 PWs) bands (ev): -10.9589 -10.9544 -0.7247 -0.7204 2.7394 2.7933 3.7191 3.7595 4.0230 4.0695 7.1732 7.3846 8.1131 8.3097 8.9534 9.0752 9.5222 9.8541 10.6375 10.6876 11.4942 11.8135 13.1511 13.3000 17.4904 17.7811 18.3826 18.8048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4171 ( 1160 PWs) bands (ev): -10.9449 -10.9449 -0.9388 -0.9388 2.8612 2.8612 3.8906 3.8906 4.3876 4.3876 6.7599 6.7599 8.3296 8.3296 9.1876 9.1876 10.3454 10.3454 10.7442 10.7442 11.4788 11.4788 12.2452 12.2452 17.9058 17.9058 19.0308 19.0308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1163 PWs) bands (ev): -11.2266 -11.2243 0.5047 0.5129 1.3763 1.3770 3.5057 3.5355 4.4127 4.4681 7.0647 7.3879 7.8053 8.0249 8.5475 8.7175 9.2247 9.4661 9.8773 9.9105 13.3206 13.4539 14.5509 14.6472 14.7020 14.7620 20.4475 20.5065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1390 ( 1164 PWs) bands (ev): -11.1936 -11.1913 -0.4653 -0.4532 2.5219 2.5252 3.6356 3.6796 4.3820 4.4558 6.9860 7.4244 7.6053 7.8803 8.3584 8.4440 9.3535 9.8226 10.0082 10.2686 12.9428 13.1704 14.2261 14.4709 14.9185 14.9488 20.5838 20.5940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2781 ( 1168 PWs) bands (ev): -11.1256 -11.1239 -1.3521 -1.3374 3.6927 3.7343 4.0011 4.0659 4.3972 4.4868 6.6452 6.9721 7.5689 7.8644 8.1759 8.1994 9.7575 10.1251 10.2301 10.5596 12.4583 12.6962 13.7204 14.0323 15.4433 15.5158 18.6292 18.7119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.4171 ( 1170 PWs) bands (ev): -11.0901 -11.0899 -1.6730 -1.6574 3.9825 3.9977 4.2478 4.2614 4.7002 4.7332 6.4377 6.5420 7.6917 7.8659 8.1038 8.1318 10.0375 10.0714 10.4708 10.4929 12.2924 12.4533 13.5183 13.8211 16.0368 16.1568 17.4526 17.4643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1167 PWs) bands (ev): -11.0930 -11.0875 0.3945 0.4137 1.7543 1.7570 2.9704 2.9954 4.3725 4.4484 6.8461 7.3100 7.6985 7.7279 8.9233 8.9633 9.4803 9.6746 9.9847 10.2938 12.8629 13.0063 14.9729 15.1387 15.3339 15.3625 19.2279 19.4525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1390 ( 1163 PWs) bands (ev): -11.0720 -11.0670 -0.2688 -0.2405 2.5181 2.5354 3.1479 3.1863 4.2427 4.3176 6.9451 7.4075 7.6742 7.9062 8.6201 8.7036 9.5892 9.9022 10.3158 10.4990 12.2822 12.4953 14.3517 14.6412 15.8123 15.8387 19.7380 19.9041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2781 ( 1157 PWs) bands (ev): -11.0290 -11.0258 -0.9933 -0.9552 3.1744 3.2195 3.7703 3.8303 4.1662 4.2299 6.7369 6.9951 7.9189 8.3153 8.5109 8.5966 9.8789 10.2723 10.6551 10.8580 11.5597 11.7908 13.1950 13.6101 16.5661 16.6547 19.6444 19.7822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.4171 ( 1164 PWs) bands (ev): -11.0062 -11.0057 -1.2611 -1.2190 3.3138 3.3555 3.9753 3.9932 4.5032 4.5400 6.4498 6.5825 8.2590 8.2962 8.4968 8.6811 10.3567 10.4330 10.8185 10.8930 11.3935 11.4667 12.5564 12.9846 17.1622 17.3315 18.6202 18.6393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1160 PWs) bands (ev): -10.9964 -10.9885 0.3252 0.3519 1.9930 2.0000 2.6705 2.6861 4.3024 4.3871 6.6880 7.0890 7.7054 7.9207 9.0839 9.0963 9.7481 9.7953 9.9631 10.7174 12.6592 12.7901 15.2493 15.4292 15.4832 15.4978 18.4182 18.7050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1390 ( 1156 PWs) bands (ev): -10.9842 -10.9771 -0.1555 -0.1151 2.5064 2.5490 2.8779 2.9105 4.1079 4.1776 7.0260 7.4356 7.8333 8.0115 8.8617 9.0275 9.5447 9.8602 10.3092 10.6997 11.9670 12.2003 14.3996 14.6915 16.3858 16.4175 18.7682 18.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2781 ( 1157 PWs) bands (ev): -10.9590 -10.9547 -0.7473 -0.6898 2.8257 2.8801 3.7088 3.7576 3.9246 3.9769 7.0935 7.3436 8.2201 8.3966 8.9121 8.9880 9.6690 10.0246 10.5746 10.7403 11.3285 11.6618 12.8129 13.2243 17.5819 17.7154 19.1438 19.3400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.4171 ( 1146 PWs) bands (ev): -10.9451 -10.9444 -0.9717 -0.9073 2.8839 2.9312 3.8512 3.8817 4.3281 4.3643 6.7711 6.9213 8.3797 8.3935 9.0836 9.3104 10.1867 10.4211 10.6932 10.7389 11.3338 11.5264 11.7243 12.1267 18.1449 18.3844 19.2255 19.2619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1154 PWs) bands (ev): -10.9989 -10.9877 0.3330 0.3712 2.1076 2.1239 2.7607 2.7849 3.9673 4.0812 6.4788 6.9038 7.5853 8.0054 9.2010 9.2947 9.8519 10.1508 10.1607 10.9164 12.2751 12.4260 15.2770 15.5150 15.6428 15.6632 18.3083 18.7325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1390 ( 1158 PWs) bands (ev): -10.9858 -10.9768 -0.1505 -0.0929 2.6239 2.6467 2.9903 3.0401 3.7955 3.8894 6.8395 7.2239 7.7511 8.1000 8.9654 9.0596 9.8599 10.1938 10.4270 10.9368 11.5941 11.8417 14.2917 14.6642 16.4470 16.4684 19.0326 19.3000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2781 ( 1153 PWs) bands (ev): -10.9591 -10.9549 -0.7551 -0.6739 2.9381 3.0044 3.5962 3.6607 3.9045 3.9500 7.0271 7.2873 8.2570 8.5575 8.8160 8.9547 9.8849 10.2662 10.4841 10.7523 11.1161 11.4349 12.6119 13.0975 17.6694 17.7417 19.9133 19.9511 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 0.0756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.4171 ( 1142 PWs) bands (ev): -10.9452 -10.9442 -0.9856 -0.8947 2.9236 2.9961 3.8125 3.8516 4.2784 4.3404 6.8227 7.0526 8.4136 8.5375 8.9394 9.4743 10.0252 10.4168 10.6065 10.7585 11.1046 11.5003 11.5424 11.9118 18.4083 18.6444 19.4969 19.5315 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 0.1601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1164 PWs) bands (ev): -10.9597 -10.9461 0.3125 0.3586 2.2937 2.3408 2.7230 2.7232 3.6922 3.8185 6.3026 6.7035 7.6458 8.3552 9.0571 9.1252 10.1861 10.4109 10.6283 11.2501 11.9204 12.0274 15.3962 15.6627 15.7526 15.7586 17.8529 18.2933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1390 ( 1161 PWs) bands (ev): -10.9498 -10.9391 -0.1067 -0.0362 2.8013 2.8150 2.9042 2.9449 3.5130 3.6070 6.7819 7.1354 7.8027 8.4193 9.0311 9.1464 9.9599 10.2940 10.5458 11.0510 11.3853 11.5495 14.2380 14.6050 16.7216 16.7429 18.7331 19.0137 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 0.9077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2781 ( 1150 PWs) bands (ev): -10.9298 -10.9251 -0.6601 -0.5593 2.8597 2.9409 3.6095 3.6232 3.6916 3.7818 7.3504 7.6073 8.5062 8.5620 8.8596 9.1472 9.6890 9.9359 9.9542 10.7463 11.3142 11.5368 12.3869 12.8075 18.3065 18.3532 19.7797 19.8198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.4171 ( 1150 PWs) bands (ev): -10.9195 -10.9183 -0.8746 -0.7617 2.7609 2.8402 3.8416 3.8716 4.1043 4.1888 7.2826 7.6394 8.2782 8.3747 9.3783 9.4792 9.7381 10.1072 10.5824 10.7338 11.0570 11.1445 11.3841 11.6839 19.3673 19.5781 19.9793 20.0191 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 0.8633 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0821 ev ! total energy = -105.88514493 Ry Harris-Foulkes estimate = -105.88514491 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 2.78905653 Ry hartree contribution = 15.38776253 Ry xc contribution = -34.97558299 Ry ewald contribution = -89.08634902 Ry smearing contrib. (-TS) = -0.00003198 Ry convergence has been achieved in 13 iterations Writing output data file PtN2.save init_run : 3.89s CPU 23.22s WALL ( 1 calls) electrons : 28.53s CPU 32.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 3.88s WALL ( 1 calls) potinit : 0.63s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 22.68s CPU 23.54s WALL ( 13 calls) sum_band : 4.19s CPU 5.11s WALL ( 13 calls) v_of_rho : 0.30s CPU 1.66s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.29s CPU 1.17s WALL ( 14 calls) newd : 0.90s CPU 1.57s WALL ( 14 calls) mix_rho : 0.31s CPU 1.42s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 1080 calls) cegterg : 21.69s CPU 21.99s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.40s WALL ( 520 calls) addusdens : 0.31s CPU 0.40s WALL ( 13 calls) Called by *egterg: h_psi : 12.61s CPU 14.37s WALL ( 1642 calls) s_psi : 0.91s CPU 1.02s WALL ( 1642 calls) g_psi : 0.01s CPU 0.02s WALL ( 1082 calls) cdiaghg : 4.53s CPU 4.65s WALL ( 1602 calls) cegterg:over : 1.65s CPU 1.40s WALL ( 1082 calls) cegterg:upda : 0.07s CPU 0.29s WALL ( 1082 calls) cegterg:last : 0.01s CPU 0.08s WALL ( 520 calls) Called by h_psi: h_psi:vloc : 10.44s CPU 11.08s WALL ( 1642 calls) h_psi:vnl : 2.15s CPU 2.71s WALL ( 1642 calls) add_vuspsi : 0.35s CPU 0.73s WALL ( 1642 calls) General routines calbec : 2.59s CPU 2.33s WALL ( 2162 calls) fft : 0.91s CPU 2.20s WALL ( 418 calls) ffts : 0.08s CPU 0.18s WALL ( 108 calls) fftw : 12.05s CPU 12.55s WALL ( 169188 calls) interpolate : 0.28s CPU 0.43s WALL ( 108 calls) Parallel routines fft_scatter : 9.63s CPU 9.76s WALL ( 169714 calls) PWSCF : 0m37.44s CPU 1m31.07s WALL This run was terminated on: 17:30:38 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=