Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:39:19 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 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 101 55 16 1771 695 121 Max 102 56 18 1774 709 123 Sum 3259 1765 547 56733 22447 3893 bravais-lattice index = 14 lattice parameter (alat) = 12.0508 a.u. unit-cell volume = 568.7255 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 12.050783 celldm(2)= 1.000000 celldm(3)= 0.375255 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 0.375255 ) 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 2.664856 ) PseudoPot. # 1 for C read from file: /home/autes/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. # 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 C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 ) ( 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 1 0 ) ( -1 -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 ) double point group C_3h (-6) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 1.00 -1.00 0.50 -0.50 -0.50 0.50 0.00 0.00 -0.87 0.87 0.87 -0.87 G_8 1.00 -1.00 0.50 -0.50 -0.50 0.50 0.00 0.00 -0.87 0.87 0.87 -0.87 G_9 1.00 -1.00 0.50 -0.50 -0.50 0.50 0.00 0.00 0.87 -0.87 -0.87 0.87 G_10 1.00 -1.00 0.50 -0.50 -0.50 0.50 0.00 0.00 0.87 -0.87 -0.87 0.87 G_11 1.00 -1.00 -1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 G_12 1.00 -1.00 -1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 imaginary part E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 0.00 0.00 0.87 -0.87 0.87 -0.87 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_8 0.00 0.00 -0.87 0.87 -0.87 0.87 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_9 0.00 0.00 0.87 -0.87 0.87 -0.87 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_10 0.00 0.00 -0.87 0.87 -0.87 0.87 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_11 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_12 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 s_h 4 S3^5 5 S3 6 -E -1 -C3 -2 -C3^2 -3 -s_h -4 -S3^5 -5 -S3 -6 Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.2220713), wk = 0.0066667 k( 3) = ( 0.0000000 0.0000000 0.4441426), wk = 0.0066667 k( 4) = ( 0.0000000 0.0000000 0.6662140), wk = 0.0066667 k( 5) = ( 0.0000000 0.0000000 0.8882853), wk = 0.0066667 k( 6) = ( 0.0000000 0.0000000 1.1103566), wk = 0.0066667 k( 7) = ( 0.0000000 0.0000000 -1.3324279), wk = 0.0033333 k( 8) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.2309401 0.2220713), wk = 0.0400000 k( 10) = ( 0.0000000 0.2309401 0.4441426), wk = 0.0400000 k( 11) = ( 0.0000000 0.2309401 0.6662140), wk = 0.0400000 k( 12) = ( 0.0000000 0.2309401 0.8882853), wk = 0.0400000 k( 13) = ( 0.0000000 0.2309401 1.1103566), wk = 0.0400000 k( 14) = ( 0.0000000 0.2309401 -1.3324279), wk = 0.0200000 k( 15) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 16) = ( 0.0000000 0.4618802 0.2220713), wk = 0.0400000 k( 17) = ( 0.0000000 0.4618802 0.4441426), wk = 0.0400000 k( 18) = ( 0.0000000 0.4618802 0.6662140), wk = 0.0400000 k( 19) = ( 0.0000000 0.4618802 0.8882853), wk = 0.0400000 k( 20) = ( 0.0000000 0.4618802 1.1103566), wk = 0.0400000 k( 21) = ( 0.0000000 0.4618802 -1.3324279), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.3464102 0.2220713), wk = 0.0400000 k( 24) = ( 0.2000000 0.3464102 0.4441426), wk = 0.0400000 k( 25) = ( 0.2000000 0.3464102 0.6662140), wk = 0.0400000 k( 26) = ( 0.2000000 0.3464102 0.8882853), wk = 0.0400000 k( 27) = ( 0.2000000 0.3464102 1.1103566), wk = 0.0400000 k( 28) = ( 0.2000000 0.3464102 -1.3324279), wk = 0.0200000 k( 29) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 30) = ( 0.2000000 0.5773503 0.2220713), wk = 0.0400000 k( 31) = ( 0.2000000 0.5773503 0.4441426), wk = 0.0400000 k( 32) = ( 0.2000000 0.5773503 0.6662140), wk = 0.0400000 k( 33) = ( 0.2000000 0.5773503 0.8882853), wk = 0.0400000 k( 34) = ( 0.2000000 0.5773503 1.1103566), wk = 0.0400000 k( 35) = ( 0.2000000 0.5773503 -1.3324279), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0066667 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0066667 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0066667 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0066667 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.2000000 0.0833333), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0400000 k( 11) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 13) = ( 0.0000000 0.2000000 0.4166667), wk = 0.0400000 k( 14) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 16) = ( 0.0000000 0.4000000 0.0833333), wk = 0.0400000 k( 17) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0400000 k( 18) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 20) = ( 0.0000000 0.4000000 0.4166667), wk = 0.0400000 k( 21) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.2000000 0.0833333), wk = 0.0400000 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0400000 k( 25) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 26) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.2000000 0.2000000 0.4166667), wk = 0.0400000 k( 28) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.2000000 0.4000000 0.0833333), wk = 0.0400000 k( 31) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0400000 k( 32) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 34) = ( 0.2000000 0.4000000 0.4166667), wk = 0.0400000 k( 35) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 56733 G-vectors FFT dimensions: ( 72, 72, 27) Smooth grid: 22447 G-vectors FFT dimensions: ( 54, 54, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 180, 40) NL pseudopotentials 0.13 Mb ( 90, 98) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1774) G-vector shells 0.01 Mb ( 823) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 180, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 31.99985, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 46.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.0 secs total energy = -117.05971394 Ry Harris-Foulkes estimate = -117.44701124 Ry estimated scf accuracy < 0.89680157 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.5 total cpu time spent up to now is 9.2 secs total energy = -117.02683458 Ry Harris-Foulkes estimate = -117.90958814 Ry estimated scf accuracy < 6.56713857 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.3 total cpu time spent up to now is 11.9 secs total energy = -117.34652215 Ry Harris-Foulkes estimate = -117.37404082 Ry estimated scf accuracy < 0.14415705 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.6 secs total energy = -117.35599141 Ry Harris-Foulkes estimate = -117.36422121 Ry estimated scf accuracy < 0.02910691 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.10E-05, avg # of iterations = 3.0 total cpu time spent up to now is 17.7 secs total energy = -117.35816528 Ry Harris-Foulkes estimate = -117.36383613 Ry estimated scf accuracy < 0.02892787 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 20.2 secs total energy = -117.35979796 Ry Harris-Foulkes estimate = -117.36030667 Ry estimated scf accuracy < 0.00119962 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 3.8 total cpu time spent up to now is 24.6 secs total energy = -117.36024628 Ry Harris-Foulkes estimate = -117.36134795 Ry estimated scf accuracy < 0.00482568 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 3.0 total cpu time spent up to now is 28.0 secs total energy = -117.36071077 Ry Harris-Foulkes estimate = -117.36070963 Ry estimated scf accuracy < 0.00004219 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.2 total cpu time spent up to now is 30.5 secs total energy = -117.36070293 Ry Harris-Foulkes estimate = -117.36071222 Ry estimated scf accuracy < 0.00003278 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.7 total cpu time spent up to now is 33.6 secs total energy = -117.36070840 Ry Harris-Foulkes estimate = -117.36070922 Ry estimated scf accuracy < 0.00000361 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.1 total cpu time spent up to now is 36.3 secs total energy = -117.36070884 Ry Harris-Foulkes estimate = -117.36070880 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 3.1 total cpu time spent up to now is 39.6 secs total energy = -117.36070888 Ry Harris-Foulkes estimate = -117.36070889 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.9 total cpu time spent up to now is 42.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2799 PWs) bands (ev): -14.5061 -14.5061 -13.8163 -13.8163 -13.8163 -13.8163 -11.1159 -11.1159 -5.7460 -5.7460 -5.7454 -5.7454 -5.5074 -5.5074 -1.4709 -1.4709 -1.0137 -1.0137 -1.0087 -1.0087 -0.5470 -0.5470 0.5190 0.5190 0.5203 0.5203 2.8558 2.8558 2.8631 2.8631 3.2161 3.2161 3.6771 3.6771 3.6772 3.6772 4.4187 4.4187 4.6182 4.6182 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 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 0.2221 ( 2817 PWs) bands (ev): -14.4021 -14.4021 -13.7240 -13.7239 -13.7239 -13.7239 -11.0170 -11.0170 -5.6272 -5.6270 -5.6265 -5.6265 -5.4038 -5.4038 -1.4159 -1.4159 -0.9435 -0.9435 -0.9386 -0.9382 -0.5055 -0.5055 0.5722 0.5722 0.5727 0.5743 2.7472 2.7472 2.8468 2.8468 2.8516 2.8552 3.2934 3.2947 3.2947 3.2972 4.1850 4.1850 4.6010 4.6010 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 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 0.4441 ( 2829 PWs) bands (ev): -14.1009 -14.1009 -13.4585 -13.4584 -13.4584 -13.4583 -10.7319 -10.7319 -5.2781 -5.2777 -5.2773 -5.2773 -5.1064 -5.1064 -1.2997 -1.2997 -0.7664 -0.7664 -0.7619 -0.7609 -0.4199 -0.4199 0.6521 0.6530 0.6530 0.6572 1.6196 1.6196 2.3090 2.3125 2.3125 2.3163 2.9206 2.9206 2.9257 2.9297 3.3733 3.3733 4.8180 4.8180 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 0.9994 0.9993 0.9993 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6662 ( 2824 PWs) bands (ev): -13.6398 -13.6398 -13.0587 -13.0586 -13.0586 -13.0585 -10.3010 -10.3010 -4.7258 -4.7252 -4.7248 -4.7248 -4.6647 -4.6647 -1.2918 -1.2918 -0.7007 -0.7007 -0.6976 -0.6966 -0.6132 -0.6132 0.4127 0.4132 0.4132 0.4196 0.6160 0.6160 1.8011 1.8045 1.8045 1.8093 2.4702 2.4702 2.8015 2.8015 2.8070 2.8087 5.1564 5.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8883 ( 2806 PWs) bands (ev): -13.0987 -13.0987 -12.6025 -12.6023 -12.6023 -12.6023 -9.8096 -9.8096 -4.1967 -4.1967 -4.0354 -4.0347 -4.0342 -4.0342 -1.6821 -1.6821 -1.4720 -1.4720 -1.3585 -1.3585 -1.3580 -1.3570 0.3583 0.3583 0.3622 0.3645 0.6102 0.6102 1.9052 1.9052 1.9504 1.9504 1.9520 1.9558 2.4939 2.4939 2.4939 2.4979 4.4846 4.4846 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 0.0022 0.0022 0.0022 0.0016 0.0000 0.0000 k = 0.0000 0.0000 1.1104 ( 2782 PWs) bands (ev): -12.6258 -12.6258 -12.2190 -12.2189 -12.2189 -12.2189 -9.4039 -9.4039 -3.8828 -3.8828 -3.3655 -3.3649 -3.3640 -3.3640 -2.5863 -2.5863 -2.1660 -2.1660 -2.1658 -2.1651 -1.7817 -1.7817 0.5875 0.5875 0.5926 0.5935 0.8915 0.8915 1.6582 1.6582 1.6660 1.6671 1.7305 1.7305 2.5291 2.5344 2.5355 2.5355 3.3838 3.3838 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 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.0000-1.3324 ( 2794 PWs) bands (ev): -12.4291 -12.4291 -12.0648 -12.0648 -12.0648 -12.0648 -9.2461 -9.2461 -3.7501 -3.7501 -3.0536 -3.0536 -3.0523 -3.0523 -3.0361 -3.0361 -2.4876 -2.4876 -2.4871 -2.4871 -1.8168 -1.8168 0.7163 0.7163 0.7217 0.7217 1.0370 1.0370 1.3207 1.3207 1.3281 1.3281 1.7088 1.7088 2.7054 2.7054 2.7098 2.7098 2.9293 2.9293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 2808 PWs) bands (ev): -14.4419 -14.4419 -13.8718 -13.8718 -13.8448 -13.8448 -11.1196 -11.1196 -6.0151 -6.0150 -5.5495 -5.5494 -5.1243 -5.1242 -1.9689 -1.9685 -1.3521 -1.3498 -1.1266 -1.1246 -0.2768 -0.2768 0.5837 0.5838 0.9496 0.9501 2.5660 2.5697 2.8341 2.8379 3.2540 3.2541 3.6383 3.6383 3.6634 3.6634 4.2093 4.2098 4.6299 4.6299 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 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 0.2309 0.2221 ( 2813 PWs) bands (ev): -14.3388 -14.3388 -13.7783 -13.7782 -13.7519 -13.7519 -11.0208 -11.0208 -5.8993 -5.8993 -5.4344 -5.4343 -5.0196 -5.0195 -1.8909 -1.8905 -1.2910 -1.2887 -1.0571 -1.0551 -0.2209 -0.2205 0.6337 0.6345 0.9807 0.9816 2.5804 2.5840 2.7918 2.7927 2.8315 2.8350 3.2391 3.2404 3.2682 3.2695 4.1522 4.1547 4.4148 4.4170 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 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 0.2309 0.4441 ( 2810 PWs) bands (ev): -14.0405 -14.0405 -13.5092 -13.5092 -13.4847 -13.4847 -10.7361 -10.7361 -5.5615 -5.5614 -5.0980 -5.0978 -4.7170 -4.7169 -1.6928 -1.6923 -1.1381 -1.1359 -0.8754 -0.8734 -0.1248 -0.1238 0.7028 0.7058 0.9769 0.9798 1.7140 1.7143 2.2180 2.2214 2.2815 2.2847 2.7027 2.7083 2.8811 2.8860 3.4544 3.4564 4.4998 4.5009 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.6662 ( 2797 PWs) bands (ev): -13.5845 -13.5845 -13.1036 -13.1036 -13.0820 -13.0819 -10.3054 -10.3054 -5.0370 -5.0368 -4.5751 -4.5748 -4.2562 -4.2560 -1.5408 -1.5400 -1.0072 -1.0056 -0.7587 -0.7566 -0.4344 -0.4323 0.2598 0.2629 0.4292 0.4323 1.0964 1.0970 1.5674 1.5697 1.7964 1.7997 2.4895 2.4947 2.7758 2.7810 2.8461 2.8499 4.7413 4.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.8883 ( 2795 PWs) bands (ev): -13.0512 -13.0512 -12.6400 -12.6399 -12.6212 -12.6212 -9.8129 -9.8129 -4.4245 -4.4243 -3.9668 -3.9667 -3.7031 -3.7027 -1.8686 -1.8674 -1.4597 -1.4591 -1.3126 -1.3123 -1.2007 -1.1996 -0.1880 -0.1869 0.3189 0.3201 1.1616 1.1623 1.3844 1.3849 1.9612 1.9643 2.2090 2.2153 2.4886 2.4919 2.6240 2.6264 4.4414 4.4418 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 0.0032 0.0026 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 1.1104 ( 2796 PWs) bands (ev): -12.5878 -12.5878 -12.2498 -12.2497 -12.2317 -12.2317 -9.4039 -9.4039 -3.9812 -3.9811 -3.4554 -3.4553 -3.1300 -3.1296 -2.6706 -2.6700 -2.2299 -2.2294 -2.0696 -2.0693 -1.5237 -1.5235 0.0478 0.0481 0.5608 0.5613 1.2336 1.2345 1.5228 1.5241 1.7033 1.7047 1.7876 1.7888 2.4703 2.4731 2.7064 2.7085 3.3898 3.3902 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 0.0124 0.0101 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-1.3324 ( 2820 PWs) bands (ev): -12.3963 -12.3963 -12.0929 -12.0929 -12.0739 -12.0739 -9.2434 -9.2434 -3.8470 -3.8470 -3.2012 -3.2012 -3.0866 -3.0866 -2.8270 -2.8269 -2.5525 -2.5524 -2.4103 -2.4102 -1.5132 -1.5131 0.1898 0.1900 0.6945 0.6946 1.2890 1.2898 1.3419 1.3430 1.4760 1.4772 1.6582 1.6587 2.6331 2.6342 2.8301 2.8312 2.9342 2.9344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 2806 PWs) bands (ev): -14.2758 -14.2758 -14.0322 -14.0322 -13.8840 -13.8840 -11.1217 -11.1217 -6.1952 -6.1952 -5.1876 -5.1875 -4.7196 -4.7196 -2.5276 -2.5271 -1.8499 -1.8484 -1.4288 -1.4277 0.2841 0.2844 0.7180 0.7183 1.1232 1.1244 2.1707 2.1735 2.8398 2.8422 3.3450 3.3450 3.5445 3.5445 3.6428 3.6428 4.1944 4.1949 4.6489 4.6489 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 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 0.4619 0.2221 ( 2805 PWs) bands (ev): -14.1753 -14.1753 -13.9355 -13.9355 -13.7904 -13.7904 -11.0234 -11.0234 -6.0793 -6.0793 -5.0788 -5.0787 -4.6211 -4.6210 -2.4408 -2.4403 -1.7716 -1.7701 -1.3460 -1.3449 0.3345 0.3353 0.7577 0.7586 1.1390 1.1401 2.2133 2.2160 2.8292 2.8328 2.9064 2.9082 3.1215 3.1224 3.2334 3.2346 4.1947 4.2001 4.3514 4.3563 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 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 0.4619 0.4441 ( 2797 PWs) bands (ev): -13.8851 -13.8851 -13.6567 -13.6566 -13.5210 -13.5210 -10.7399 -10.7399 -5.7403 -5.7402 -4.7643 -4.7641 -4.3380 -4.3379 -2.2055 -2.2047 -1.5612 -1.5598 -1.1258 -1.1246 0.3902 0.3921 0.7824 0.7852 1.0783 1.0799 1.8437 1.8448 2.0863 2.0877 2.2447 2.2486 2.4253 2.4287 2.8585 2.8615 3.5439 3.5466 4.3361 4.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2551 0.2095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.6662 ( 2796 PWs) bands (ev): -13.4439 -13.4438 -13.2342 -13.2341 -13.1144 -13.1144 -10.3104 -10.3104 -5.2094 -5.2092 -4.2960 -4.2959 -3.9103 -3.9099 -1.9397 -1.9380 -1.3204 -1.3192 -0.9285 -0.9270 -0.1160 -0.1135 0.2987 0.3045 0.4096 0.4137 1.0566 1.0587 1.5870 1.5910 1.8005 1.8022 2.4498 2.4546 2.7474 2.7511 2.9099 2.9132 4.4557 4.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0535 0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.8883 ( 2809 PWs) bands (ev): -12.9330 -12.9330 -12.7467 -12.7466 -12.6479 -12.6479 -9.8173 -9.8173 -4.5666 -4.5664 -3.8439 -3.8436 -3.3794 -3.3786 -2.0877 -2.0856 -1.5818 -1.5809 -1.1712 -1.1686 -0.9336 -0.9311 -0.4738 -0.4731 0.2057 0.2072 0.6636 0.6643 1.7583 1.7608 1.9693 1.9700 2.3092 2.3162 2.4540 2.4587 2.7446 2.7472 4.3370 4.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9990 0.0396 0.0286 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 1.1104 ( 2808 PWs) bands (ev): -12.4965 -12.4965 -12.3314 -12.3313 -12.2507 -12.2507 -9.4036 -9.4036 -4.0409 -4.0405 -3.5895 -3.5889 -2.8383 -2.8375 -2.7553 -2.7535 -2.3359 -2.3353 -1.9478 -1.9475 -0.9921 -0.9911 -0.3561 -0.3552 0.4435 0.4444 0.6345 0.6349 1.6976 1.6987 1.9627 1.9654 2.0962 2.0975 2.3446 2.3475 2.8176 2.8194 3.4556 3.4571 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 0.9923 0.9905 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-1.3324 ( 2824 PWs) bands (ev): -12.3192 -12.3192 -12.1631 -12.1631 -12.0879 -12.0879 -9.2391 -9.2391 -3.9195 -3.9195 -3.3934 -3.3934 -3.1448 -3.1447 -2.6552 -2.6551 -2.5332 -2.5331 -2.3068 -2.3067 -0.9184 -0.9181 -0.2190 -0.2184 0.5508 0.5515 0.7321 0.7322 1.3788 1.3795 1.7379 1.7390 2.1936 2.1940 2.4804 2.4819 2.9122 2.9132 2.9773 2.9779 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 0.0059 0.0053 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 2811 PWs) bands (ev): -14.3258 -14.3258 -13.9500 -13.9500 -13.9104 -13.9104 -11.1205 -11.1205 -6.1812 -6.1810 -5.2193 -5.2190 -4.8295 -4.8294 -2.3191 -2.3181 -2.0548 -2.0541 -1.0241 -1.0219 -0.0653 -0.0648 0.6775 0.6787 1.1786 1.1802 2.2936 2.3001 2.8444 2.8519 3.3202 3.3202 3.5798 3.5798 3.6361 3.6361 4.1670 4.1706 4.6455 4.6455 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 0.9998 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2221 ( 2799 PWs) bands (ev): -14.2245 -14.2245 -13.8547 -13.8547 -13.8164 -13.8163 -11.0221 -11.0221 -6.0648 -6.0646 -5.1102 -5.1099 -4.7289 -4.7287 -2.2349 -2.2339 -1.9735 -1.9727 -0.9538 -0.9514 -0.0060 -0.0055 0.7223 0.7238 1.1955 1.1972 2.3205 2.3269 2.8396 2.8468 2.8729 2.8735 3.1635 3.1640 3.2297 3.2304 4.1678 4.1725 4.3607 4.3644 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 0.9987 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4441 ( 2791 PWs) bands (ev): -13.9316 -13.9316 -13.5804 -13.5803 -13.5457 -13.5456 -10.7385 -10.7385 -5.7241 -5.7239 -4.7953 -4.7950 -4.4385 -4.4383 -2.0128 -2.0118 -1.7502 -1.7492 -0.7720 -0.7695 0.0925 0.0927 0.7507 0.7534 1.1510 1.1535 1.8049 1.8065 2.1090 2.1115 2.2282 2.2317 2.5126 2.5183 2.8730 2.8810 3.5382 3.5407 4.3504 4.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.6662 ( 2799 PWs) bands (ev): -13.4857 -13.4857 -13.1664 -13.1663 -13.1364 -13.1363 -10.3090 -10.3090 -5.1904 -5.1902 -4.3277 -4.3275 -3.9938 -3.9934 -1.7942 -1.7927 -1.4743 -1.4730 -0.6382 -0.6359 -0.2544 -0.2538 0.1788 0.1794 0.4917 0.4939 1.2198 1.2214 1.4087 1.4106 1.7732 1.7780 2.4714 2.4786 2.7563 2.7642 2.9390 2.9434 4.4996 4.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0114 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.8883 ( 2813 PWs) bands (ev): -12.9674 -12.9674 -12.6933 -12.6932 -12.6642 -12.6641 -9.8163 -9.8163 -4.5437 -4.5435 -3.8748 -3.8747 -3.4341 -3.4334 -2.0207 -2.0189 -1.6329 -1.6317 -1.1499 -1.1489 -0.9614 -0.9603 -0.4650 -0.4629 0.1917 0.1945 0.9201 0.9208 1.5457 1.5472 1.9507 1.9531 2.2801 2.2852 2.4697 2.4766 2.7767 2.7798 4.3675 4.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0129 0.0078 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 1.1104 ( 2814 PWs) bands (ev): -12.5220 -12.5220 -12.2965 -12.2964 -12.2584 -12.2584 -9.4036 -9.4036 -4.0165 -4.0163 -3.5994 -3.5991 -2.8775 -2.8764 -2.7234 -2.7219 -2.3466 -2.3462 -1.9515 -1.9513 -1.1169 -1.1165 -0.2773 -0.2761 0.3745 0.3759 0.9142 0.9151 1.6692 1.6740 1.8508 1.8530 2.0013 2.0067 2.3447 2.3479 2.8429 2.8456 3.4373 3.4383 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 0.9922 0.9902 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-1.3324 ( 2802 PWs) bands (ev): -12.3399 -12.3399 -12.1372 -12.1372 -12.0917 -12.0917 -9.2399 -9.2399 -3.8922 -3.8922 -3.3969 -3.3968 -3.1259 -3.1258 -2.6688 -2.6686 -2.5626 -2.5621 -2.2994 -2.2994 -1.0635 -1.0633 -0.1345 -0.1333 0.4978 0.4983 0.9777 0.9787 1.3604 1.3648 1.6845 1.6900 2.0220 2.0232 2.4963 2.4993 2.9361 2.9390 2.9662 2.9664 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 0.0018 0.0015 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 2798 PWs) bands (ev): -14.1781 -14.1780 -14.0769 -14.0769 -13.9494 -13.9494 -11.1185 -11.1185 -6.2577 -6.2574 -4.9588 -4.9583 -4.6769 -4.6767 -2.6026 -2.6017 -2.3278 -2.3264 -1.0225 -1.0203 0.1611 0.1640 0.4869 0.4881 1.2607 1.2653 2.2472 2.2534 2.8880 2.8967 3.3890 3.3890 3.5180 3.5180 3.6172 3.6172 4.1808 4.1855 4.6558 4.6558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2221 ( 2796 PWs) bands (ev): -14.0796 -14.0795 -13.9788 -13.9787 -13.8547 -13.8546 -11.0205 -11.0205 -6.1408 -6.1405 -4.8525 -4.8520 -4.5823 -4.5822 -2.5130 -2.5121 -2.2387 -2.2373 -0.9481 -0.9459 0.2209 0.2238 0.5416 0.5429 1.2652 1.2697 2.2712 2.2774 2.8759 2.8842 2.9502 2.9512 3.0937 3.0945 3.2053 3.2064 4.2104 4.2162 4.3394 4.3427 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4441 ( 2796 PWs) bands (ev): -13.7958 -13.7957 -13.6955 -13.6954 -13.5819 -13.5818 -10.7380 -10.7380 -5.7982 -5.7979 -4.5493 -4.5489 -4.3092 -4.3089 -2.2675 -2.2664 -1.9932 -1.9918 -0.7538 -0.7515 0.3260 0.3287 0.5989 0.6005 1.1799 1.1837 1.8675 1.8696 2.0177 2.0192 2.1811 2.1836 2.4929 2.4984 2.9020 2.9111 3.5909 3.5923 4.3089 4.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.6662 ( 2796 PWs) bands (ev): -13.3661 -13.3660 -13.2655 -13.2654 -13.1689 -13.1689 -10.3098 -10.3098 -5.2590 -5.2587 -4.1314 -4.1313 -3.8737 -3.8730 -1.9758 -1.9740 -1.6908 -1.6891 -0.5954 -0.5933 -0.0238 -0.0219 0.1053 0.1080 0.4327 0.4332 1.0898 1.0923 1.5328 1.5365 1.6185 1.6194 2.4941 2.5014 2.7934 2.8033 2.9911 2.9931 4.4168 4.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.8883 ( 2796 PWs) bands (ev): -12.8716 -12.8716 -12.7699 -12.7698 -12.6914 -12.6913 -9.8176 -9.8176 -4.5933 -4.5931 -3.8138 -3.8136 -3.2846 -3.2836 -2.0871 -2.0851 -1.7793 -1.7779 -1.0574 -1.0561 -0.7219 -0.7181 -0.5312 -0.5288 -0.0540 -0.0525 0.7650 0.7658 1.7061 1.7092 1.8250 1.8256 2.3194 2.3252 2.5143 2.5239 2.8457 2.8488 4.2913 4.2933 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9981 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 1.1104 ( 2821 PWs) bands (ev): -12.4520 -12.4519 -12.3527 -12.3526 -12.2771 -12.2771 -9.4032 -9.4032 -3.9897 -3.9894 -3.7165 -3.7160 -2.7750 -2.7743 -2.6900 -2.6885 -2.4363 -2.4356 -1.8827 -1.8825 -0.6837 -0.6818 -0.4335 -0.4315 -0.0211 -0.0203 0.8326 0.8334 1.6752 1.6820 2.0003 2.0074 2.1341 2.1382 2.2285 2.2319 2.9076 2.9111 3.5455 3.5470 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-1.3324 ( 2806 PWs) bands (ev): -12.2819 -12.2818 -12.1862 -12.1862 -12.1045 -12.1045 -9.2377 -9.2377 -3.8741 -3.8740 -3.5365 -3.5363 -3.1339 -3.1337 -2.7530 -2.7527 -2.4122 -2.4114 -2.2314 -2.2314 -0.5912 -0.5908 -0.3011 -0.2997 0.0719 0.0729 0.9197 0.9209 1.3740 1.3798 1.8098 1.8177 2.2482 2.2504 2.3425 2.3461 2.9937 2.9974 3.0383 3.0385 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 0.9934 0.9914 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4107 ev ! total energy = -117.36070889 Ry Harris-Foulkes estimate = -117.36070889 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.07333095 Ry hartree contribution = 23.48603308 Ry xc contribution = -33.99358249 Ry ewald contribution = -87.77972342 Ry smearing contrib. (-TS) = -0.00010512 Ry convergence has been achieved in 13 iterations Writing output data file C3N4.save init_run : 1.55s CPU 1.70s WALL ( 1 calls) electrons : 39.58s CPU 40.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.37s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 33.29s CPU 33.54s WALL ( 13 calls) sum_band : 5.81s CPU 5.87s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 0.35s CPU 0.36s WALL ( 14 calls) mix_rho : 0.05s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 945 calls) cegterg : 32.53s CPU 32.78s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.22s WALL ( 455 calls) addusdens : 0.16s CPU 0.17s WALL ( 13 calls) Called by *egterg: h_psi : 26.10s CPU 26.67s WALL ( 1596 calls) s_psi : 0.72s CPU 0.81s WALL ( 1596 calls) g_psi : 0.04s CPU 0.04s WALL ( 1106 calls) cdiaghg : 4.53s CPU 4.61s WALL ( 1561 calls) cegterg:over : 0.55s CPU 0.57s WALL ( 1106 calls) cegterg:upda : 0.20s CPU 0.21s WALL ( 1106 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 455 calls) Called by h_psi: h_psi:vloc : 24.67s CPU 25.32s WALL ( 1596 calls) h_psi:vnl : 1.42s CPU 1.31s WALL ( 1596 calls) add_vuspsi : 0.22s CPU 0.54s WALL ( 1596 calls) General routines calbec : 1.42s CPU 0.98s WALL ( 2051 calls) fft : 0.14s CPU 0.19s WALL ( 418 calls) ffts : 0.04s CPU 0.02s WALL ( 108 calls) fftw : 28.65s CPU 29.09s WALL ( 221620 calls) interpolate : 0.07s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 20.06s CPU 18.43s WALL ( 222146 calls) PWSCF : 42.98s CPU 44.65s WALL This run was terminated on: 14:40: 4 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=