Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 4:40 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 41 12 2612 1050 165 Max 76 42 13 2619 1075 168 Sum 2725 1507 433 94137 38301 5961 bravais-lattice index = 14 lattice parameter (alat) = 11.1029 a.u. unit-cell volume = 967.8286 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 11.102936 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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: /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 Ge 4.00 72.64000 Ge( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 94137 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38301 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 270, 76) NL pseudopotentials 0.40 Mb ( 135, 196) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2619) G-vector shells 0.00 Mb ( 597) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 270, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 196, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 63.99574, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 20.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 5.7 secs total energy = -232.75213916 Ry Harris-Foulkes estimate = -235.21623355 Ry estimated scf accuracy < 3.39917764 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 2.9 total cpu time spent up to now is 9.8 secs total energy = -233.70114123 Ry Harris-Foulkes estimate = -235.10875279 Ry estimated scf accuracy < 2.87456783 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs total energy = -234.24519140 Ry Harris-Foulkes estimate = -234.24922538 Ry estimated scf accuracy < 0.01213551 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 4.9 total cpu time spent up to now is 18.6 secs total energy = -234.24945403 Ry Harris-Foulkes estimate = -234.25437982 Ry estimated scf accuracy < 0.01094472 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 21.8 secs total energy = -234.25108325 Ry Harris-Foulkes estimate = -234.25122269 Ry estimated scf accuracy < 0.00030015 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 3.7 total cpu time spent up to now is 26.1 secs total energy = -234.25115736 Ry Harris-Foulkes estimate = -234.25115636 Ry estimated scf accuracy < 0.00000246 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 2.5 total cpu time spent up to now is 29.9 secs total energy = -234.25115786 Ry Harris-Foulkes estimate = -234.25115826 Ry estimated scf accuracy < 0.00000118 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.4 total cpu time spent up to now is 33.3 secs total energy = -234.25115799 Ry Harris-Foulkes estimate = -234.25115821 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4693 PWs) bands (ev): -8.9702 -8.9702 -6.1318 -6.1318 -5.1594 -5.1594 -5.1513 -5.1513 -5.1512 -5.1512 -4.3707 -4.3707 -4.3606 -4.3606 -4.3606 -4.3606 -1.5449 -1.5449 -0.4895 -0.4895 0.2103 0.2103 0.2328 0.2328 0.2328 0.2328 2.5764 2.5764 2.5764 2.5764 4.9643 4.9643 4.9949 4.9949 4.9949 4.9949 6.5893 6.5893 6.6398 6.6398 6.6398 6.6398 7.3031 7.3031 7.3692 7.3692 7.3692 7.3692 8.5982 8.5982 8.5982 8.5982 8.6125 8.6125 8.6801 8.6801 8.6801 8.6801 8.9569 8.9569 8.9666 8.9666 8.9666 8.9666 10.9247 10.9247 11.0355 11.0355 11.0775 11.0775 11.0775 11.0775 11.6565 11.6565 14.0989 14.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 4783 PWs) bands (ev): -8.7818 -8.7818 -6.3396 -6.3396 -5.5340 -5.5340 -5.1235 -5.1235 -5.1168 -5.1168 -4.5457 -4.5457 -4.4717 -4.4717 -4.4665 -4.4665 -1.0823 -1.0823 -0.0079 -0.0079 0.4335 0.4335 0.4473 0.4473 0.8660 0.8660 2.8579 2.8579 2.8586 2.8586 4.3213 4.3213 4.8843 4.8843 4.8941 4.8941 6.1365 6.1365 6.1876 6.1876 6.4477 6.4477 6.7176 6.7176 7.2773 7.2773 7.3118 7.3118 7.4350 7.4350 8.1071 8.1071 8.1271 8.1271 8.5327 8.5327 8.5563 8.5563 8.7980 8.7980 8.8647 8.8647 8.8815 8.8815 11.4273 11.4273 11.7198 11.7198 11.7469 11.7469 12.0287 12.0287 12.3689 12.3689 14.4952 14.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4899 ( 4762 PWs) bands (ev): -8.2740 -8.2740 -7.1434 -7.1434 -5.6212 -5.6212 -5.0270 -5.0270 -5.0154 -5.0154 -4.9053 -4.9053 -4.6802 -4.6802 -4.6795 -4.6795 -0.3030 -0.3030 0.6567 0.6567 0.9038 0.9038 0.9133 0.9133 2.4726 2.4726 3.1001 3.1001 3.1112 3.1112 3.6559 3.6559 4.5740 4.5740 4.8591 4.8591 4.8691 4.8691 5.6984 5.6984 5.9056 5.9056 5.9533 5.9533 6.6563 6.6563 6.6965 6.6965 6.9049 6.9049 7.3661 7.3661 7.3947 7.3947 8.3708 8.3708 8.4051 8.4051 8.5000 8.5000 8.8608 8.8608 8.8745 8.8745 12.2337 12.2337 12.8155 12.8155 13.1125 13.1125 13.1379 13.1379 13.5738 13.5738 14.4977 14.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0816 ( 4783 PWs) bands (ev): -8.7818 -8.7818 -6.3396 -6.3396 -5.5341 -5.5341 -5.1235 -5.1235 -5.1168 -5.1168 -4.5458 -4.5458 -4.4717 -4.4717 -4.4665 -4.4665 -1.0823 -1.0823 -0.0079 -0.0079 0.4335 0.4335 0.4473 0.4473 0.8660 0.8660 2.8579 2.8579 2.8586 2.8586 4.3213 4.3213 4.8843 4.8843 4.8941 4.8941 6.1364 6.1364 6.1876 6.1876 6.4476 6.4476 6.7176 6.7176 7.2773 7.2773 7.3118 7.3118 7.4350 7.4350 8.1071 8.1071 8.1272 8.1272 8.5328 8.5328 8.5563 8.5563 8.7981 8.7981 8.8647 8.8647 8.8814 8.8814 11.4273 11.4273 11.7198 11.7198 11.7469 11.7469 12.0287 12.0287 12.3689 12.3689 14.4952 14.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1633 ( 4781 PWs) bands (ev): -8.7177 -8.7177 -6.3031 -6.3031 -5.4201 -5.4201 -5.3232 -5.3232 -5.3186 -5.3186 -5.0173 -5.0173 -4.2488 -4.2488 -4.2414 -4.2414 -0.8415 -0.8415 0.0676 0.0676 0.6521 0.6521 0.6598 0.6598 0.7505 0.7505 2.8425 2.8425 3.1501 3.1501 4.2871 4.2871 4.7365 4.7365 4.7372 4.7372 5.9947 5.9947 6.2622 6.2622 6.3492 6.3492 6.3744 6.3744 7.2016 7.2016 7.2278 7.2278 7.2393 7.2393 7.9204 7.9204 8.3359 8.3359 8.3463 8.3463 8.4458 8.4458 8.4717 8.4717 8.6871 8.6871 8.9218 8.9218 11.6031 11.6031 12.0883 12.0883 12.1139 12.1139 12.2176 12.2176 12.6682 12.6682 14.6261 14.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 4776 PWs) bands (ev): -8.3014 -8.3014 -6.8045 -6.8045 -5.9421 -5.9421 -5.4179 -5.4179 -5.3553 -5.3553 -4.9023 -4.9023 -4.3657 -4.3657 -4.2898 -4.2898 -0.2179 -0.2179 0.6599 0.6599 1.0871 1.0871 1.1595 1.1595 1.8837 1.8837 3.2037 3.2037 3.4376 3.4376 3.6858 3.6858 4.4660 4.4660 4.5038 4.5038 5.4069 5.4069 5.5532 5.5532 5.6472 5.6472 6.2594 6.2594 6.3060 6.3060 6.7414 6.7414 6.9414 6.9414 7.1599 7.1599 7.8286 7.8286 7.8652 7.8652 8.1323 8.1323 8.4337 8.4337 8.5818 8.5818 8.8543 8.8543 12.6209 12.6209 12.9905 12.9905 13.2602 13.2602 13.3986 13.3986 13.5412 13.5412 14.8466 14.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.5715 ( 4768 PWs) bands (ev): -7.9589 -7.9589 -7.2496 -7.2496 -6.1949 -6.1949 -5.3714 -5.3714 -5.1865 -5.1865 -4.7165 -4.7165 -4.5261 -4.5261 -4.4234 -4.4234 -0.0956 -0.0956 0.9694 0.9694 1.0785 1.0785 1.5737 1.5737 2.8684 2.8684 3.3816 3.3816 3.4068 3.4068 3.5150 3.5150 3.8089 3.8089 4.3809 4.3809 4.9330 4.9330 5.4664 5.4664 5.4942 5.4942 6.1364 6.1364 6.3023 6.3023 6.3256 6.3256 7.0623 7.0623 7.2783 7.2783 7.2988 7.2988 7.6218 7.6218 7.9946 7.9946 8.3476 8.3476 8.3570 8.3570 8.9596 8.9596 13.0714 13.0714 13.3505 13.3505 13.8603 13.8603 14.0697 14.0697 14.2737 14.2737 14.5112 14.5112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.3266 ( 4768 PWs) bands (ev): -8.4786 -8.4786 -6.6125 -6.6125 -6.0424 -6.0424 -5.1040 -5.1040 -4.9374 -4.9374 -4.8491 -4.8491 -4.8291 -4.8291 -4.2281 -4.2281 -0.6120 -0.6120 0.5722 0.5722 0.6347 0.6347 1.1998 1.1998 1.4920 1.4920 3.1540 3.1540 3.2940 3.2940 3.5654 3.5654 4.6014 4.6014 4.9496 4.9496 5.4844 5.4844 5.8567 5.8567 6.1379 6.1379 6.2026 6.2026 6.2865 6.2865 7.1540 7.1540 7.2924 7.2924 7.3365 7.3365 7.9399 7.9399 8.1990 8.1990 8.2502 8.2502 8.2769 8.2769 8.5730 8.5730 8.9827 8.9827 12.2452 12.2452 12.4830 12.4830 12.7018 12.7018 13.0859 13.0859 13.1094 13.1094 14.7930 14.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1633 ( 4762 PWs) bands (ev): -8.2740 -8.2740 -7.1434 -7.1434 -5.6213 -5.6213 -5.0269 -5.0269 -5.0153 -5.0153 -4.9054 -4.9054 -4.6802 -4.6802 -4.6794 -4.6794 -0.3030 -0.3030 0.6568 0.6568 0.9038 0.9038 0.9133 0.9133 2.4726 2.4726 3.1001 3.1001 3.1112 3.1112 3.6559 3.6559 4.5740 4.5740 4.8591 4.8591 4.8691 4.8691 5.6984 5.6984 5.9056 5.9056 5.9533 5.9533 6.6563 6.6563 6.6966 6.6966 6.9049 6.9049 7.3661 7.3661 7.3947 7.3947 8.3708 8.3708 8.4051 8.4051 8.5000 8.5000 8.8607 8.8607 8.8744 8.8744 12.2338 12.2338 12.8155 12.8155 13.1125 13.1125 13.1379 13.1379 13.5738 13.5738 14.4977 14.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 4776 PWs) bands (ev): -8.3014 -8.3014 -6.8045 -6.8045 -5.9421 -5.9421 -5.4179 -5.4179 -5.3553 -5.3553 -4.9022 -4.9022 -4.3656 -4.3656 -4.2898 -4.2898 -0.2178 -0.2178 0.6599 0.6599 1.0871 1.0871 1.1595 1.1595 1.8837 1.8837 3.2037 3.2037 3.4376 3.4376 3.6857 3.6857 4.4660 4.4660 4.5038 4.5038 5.4069 5.4069 5.5532 5.5532 5.6472 5.6472 6.2594 6.2594 6.3060 6.3060 6.7414 6.7414 6.9415 6.9415 7.1599 7.1599 7.8285 7.8285 7.8652 7.8652 8.1323 8.1323 8.4337 8.4337 8.5818 8.5818 8.8543 8.8543 12.6210 12.6210 12.9905 12.9905 13.2602 13.2602 13.3986 13.3986 13.5411 13.5411 14.8466 14.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 4792 PWs) bands (ev): -7.9941 -7.9941 -6.9793 -6.9793 -5.7738 -5.7738 -5.7623 -5.7623 -5.5333 -5.5333 -5.5315 -5.5315 -4.0937 -4.0937 -4.0899 -4.0899 0.6304 0.6304 1.0303 1.0303 1.4368 1.4368 1.4421 1.4421 1.8650 1.8650 2.9221 2.9221 3.6104 3.6104 4.5226 4.5226 4.5465 4.5465 4.5736 4.5736 4.6766 4.6766 4.7639 4.7639 5.2594 5.2594 5.7212 5.7212 5.7635 5.7635 6.2687 6.2687 6.9113 6.9113 6.9586 6.9586 7.6273 7.6273 7.6708 7.6708 8.0523 8.0523 8.0597 8.0597 8.7708 8.7708 8.8395 8.8395 13.1693 13.1693 13.7022 13.7022 14.0586 14.0586 14.0747 14.0747 14.1774 14.1774 15.1483 15.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.6532 ( 4774 PWs) bands (ev): -7.5478 -7.5478 -7.3847 -7.3847 -6.4323 -6.4323 -5.7274 -5.7274 -5.4715 -5.4715 -4.8657 -4.8657 -4.2615 -4.2615 -4.1953 -4.1953 0.4492 0.4492 1.2520 1.2520 1.4395 1.4395 2.1270 2.1270 2.5479 2.5479 2.6703 2.6703 3.6418 3.6418 3.8900 3.8900 4.3169 4.3169 4.4781 4.4781 4.7587 4.7587 4.8525 4.8525 5.1530 5.1530 5.7621 5.7621 5.7803 5.7803 5.7986 5.7986 7.2499 7.2499 7.2652 7.2652 7.4063 7.4063 7.4453 7.4453 7.5299 7.5299 7.9048 7.9048 8.4962 8.4962 8.9008 8.9008 13.8278 13.8278 13.8951 13.8951 14.4012 14.4012 14.5422 14.5422 14.7031 14.7031 14.8919 14.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4082 ( 4768 PWs) bands (ev): -7.9589 -7.9589 -7.2496 -7.2496 -6.1950 -6.1950 -5.3714 -5.3714 -5.1865 -5.1865 -4.7165 -4.7165 -4.5261 -4.5261 -4.4234 -4.4234 -0.0956 -0.0956 0.9694 0.9694 1.0785 1.0785 1.5737 1.5737 2.8684 2.8684 3.3816 3.3816 3.4068 3.4068 3.5149 3.5149 3.8089 3.8089 4.3810 4.3810 4.9330 4.9330 5.4664 5.4664 5.4942 5.4942 6.1364 6.1364 6.3023 6.3023 6.3257 6.3257 7.0623 7.0623 7.2783 7.2783 7.2988 7.2988 7.6218 7.6218 7.9946 7.9946 8.3476 8.3476 8.3570 8.3570 8.9596 8.9596 13.0714 13.0714 13.3505 13.3505 13.8603 13.8603 14.0697 14.0697 14.2737 14.2737 14.5111 14.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.2449 ( 4776 PWs) bands (ev): -8.3014 -8.3014 -6.8045 -6.8045 -5.9421 -5.9421 -5.4179 -5.4179 -5.3553 -5.3553 -4.9023 -4.9023 -4.3657 -4.3657 -4.2898 -4.2898 -0.2179 -0.2179 0.6599 0.6599 1.0871 1.0871 1.1595 1.1595 1.8837 1.8837 3.2037 3.2037 3.4376 3.4376 3.6857 3.6857 4.4660 4.4660 4.5039 4.5039 5.4068 5.4068 5.5532 5.5532 5.6472 5.6472 6.2594 6.2594 6.3061 6.3061 6.7414 6.7414 6.9414 6.9414 7.1599 7.1599 7.8285 7.8285 7.8652 7.8652 8.1323 8.1323 8.4337 8.4337 8.5819 8.5819 8.8542 8.8542 12.6209 12.6209 12.9905 12.9905 13.2602 13.2602 13.3986 13.3986 13.5411 13.5411 14.8465 14.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 4768 PWs) bands (ev): -8.4786 -8.4786 -6.6125 -6.6125 -6.0424 -6.0424 -5.1041 -5.1041 -4.9374 -4.9374 -4.8491 -4.8491 -4.8291 -4.8291 -4.2281 -4.2281 -0.6120 -0.6120 0.5722 0.5722 0.6347 0.6347 1.1998 1.1998 1.4920 1.4920 3.1540 3.1540 3.2940 3.2940 3.5654 3.5654 4.6013 4.6013 4.9496 4.9496 5.4844 5.4844 5.8567 5.8567 6.1378 6.1378 6.2027 6.2027 6.2865 6.2865 7.1540 7.1540 7.2924 7.2924 7.3365 7.3365 7.9399 7.9399 8.1990 8.1990 8.2502 8.2502 8.2769 8.2769 8.5730 8.5730 8.9826 8.9826 12.2452 12.2452 12.4830 12.4830 12.7018 12.7018 13.0858 13.0858 13.1094 13.1094 14.7930 14.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.7348 ( 4764 PWs) bands (ev): -7.8241 -7.8241 -7.1030 -7.1030 -6.3895 -6.3895 -6.0182 -6.0182 -4.8473 -4.8473 -4.7437 -4.7437 -4.5700 -4.5700 -4.2849 -4.2849 0.2277 0.2277 0.7890 0.7890 1.7518 1.7518 1.9386 1.9386 2.3504 2.3504 3.1206 3.1206 3.5741 3.5741 3.8857 3.8857 4.0457 4.0457 4.1963 4.1963 4.5938 4.5938 5.1282 5.1282 5.6927 5.6927 5.8088 5.8088 6.1370 6.1370 6.2965 6.2965 6.9117 6.9117 7.2573 7.2573 7.3205 7.3205 7.5366 7.5366 7.5496 7.5496 8.1182 8.1182 8.5586 8.5586 8.6951 8.6951 13.6806 13.6806 13.8276 13.8276 14.0807 14.0807 14.3236 14.3236 14.3900 14.3900 14.7995 14.7995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 4768 PWs) bands (ev): -7.9589 -7.9589 -7.2496 -7.2496 -6.1950 -6.1950 -5.3714 -5.3714 -5.1865 -5.1865 -4.7165 -4.7165 -4.5261 -4.5261 -4.4234 -4.4234 -0.0956 -0.0956 0.9694 0.9694 1.0785 1.0785 1.5737 1.5737 2.8684 2.8684 3.3816 3.3816 3.4068 3.4068 3.5149 3.5149 3.8089 3.8089 4.3809 4.3809 4.9330 4.9330 5.4664 5.4664 5.4942 5.4942 6.1364 6.1364 6.3024 6.3024 6.3257 6.3257 7.0623 7.0623 7.2783 7.2783 7.2988 7.2988 7.6218 7.6218 7.9946 7.9946 8.3476 8.3476 8.3570 8.3570 8.9596 8.9596 13.0714 13.0714 13.3505 13.3505 13.8603 13.8603 14.0697 14.0697 14.2737 14.2737 14.5111 14.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5715 ( 4764 PWs) bands (ev): -7.8241 -7.8241 -7.1030 -7.1030 -6.3895 -6.3895 -6.0182 -6.0182 -4.8473 -4.8473 -4.7436 -4.7436 -4.5699 -4.5699 -4.2849 -4.2849 0.2277 0.2277 0.7890 0.7890 1.7518 1.7518 1.9386 1.9386 2.3505 2.3505 3.1206 3.1206 3.5741 3.5741 3.8857 3.8857 4.0458 4.0458 4.1963 4.1963 4.5938 4.5938 5.1282 5.1282 5.6927 5.6927 5.8088 5.8088 6.1370 6.1370 6.2964 6.2964 6.9117 6.9117 7.2573 7.2573 7.3205 7.3205 7.5366 7.5366 7.5496 7.5496 8.1182 8.1182 8.5587 8.5587 8.6951 8.6951 13.6806 13.6806 13.8276 13.8276 14.0807 14.0807 14.3236 14.3236 14.3900 14.3900 14.7995 14.7995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774-0.4082 ( 4774 PWs) bands (ev): -7.5478 -7.5478 -7.3847 -7.3847 -6.4323 -6.4323 -5.7274 -5.7274 -5.4714 -5.4714 -4.8657 -4.8657 -4.2615 -4.2615 -4.1953 -4.1953 0.4493 0.4493 1.2520 1.2520 1.4395 1.4395 2.1270 2.1270 2.5479 2.5479 2.6703 2.6703 3.6418 3.6418 3.8899 3.8899 4.3169 4.3169 4.4781 4.4781 4.7587 4.7587 4.8524 4.8524 5.1530 5.1530 5.7621 5.7621 5.7803 5.7803 5.7986 5.7986 7.2499 7.2499 7.2652 7.2652 7.4063 7.4063 7.4453 7.4453 7.5298 7.5298 7.9048 7.9048 8.4962 8.4962 8.9008 8.9008 13.8278 13.8278 13.8951 13.8951 14.4012 14.4012 14.5422 14.5422 14.7031 14.7031 14.8920 14.8920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6431 ev ! total energy = -234.25115808 Ry Harris-Foulkes estimate = -234.25115809 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.16706705 Ry hartree contribution = 39.38032850 Ry xc contribution = -86.43457265 Ry ewald contribution = -195.36398098 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Ge3N4.save init_run : 1.67s CPU 1.75s WALL ( 1 calls) electrons : 33.51s CPU 34.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.18s CPU 29.63s WALL ( 9 calls) sum_band : 4.06s CPU 4.12s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.15s CPU 0.15s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 361 calls) cegterg : 28.51s CPU 28.91s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.22s WALL ( 171 calls) addusdens : 0.11s CPU 0.11s WALL ( 9 calls) Called by *egterg: h_psi : 19.43s CPU 19.71s WALL ( 660 calls) s_psi : 0.90s CPU 0.95s WALL ( 660 calls) g_psi : 0.03s CPU 0.04s WALL ( 470 calls) cdiaghg : 6.50s CPU 6.51s WALL ( 641 calls) cegterg:over : 1.09s CPU 1.09s WALL ( 470 calls) cegterg:upda : 0.73s CPU 0.74s WALL ( 470 calls) cegterg:last : 0.22s CPU 0.28s WALL ( 171 calls) cdiaghg:chol : 0.40s CPU 0.39s WALL ( 641 calls) cdiaghg:inve : 0.20s CPU 0.26s WALL ( 641 calls) cdiaghg:para : 0.48s CPU 0.47s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 16.80s CPU 17.08s WALL ( 660 calls) h_psi:vnl : 2.56s CPU 2.55s WALL ( 660 calls) add_vuspsi : 1.16s CPU 1.12s WALL ( 660 calls) General routines calbec : 1.92s CPU 1.90s WALL ( 831 calls) fft : 0.12s CPU 0.11s WALL ( 294 calls) ffts : 0.00s CPU 0.02s WALL ( 76 calls) fftw : 18.40s CPU 18.67s WALL ( 176700 calls) interpolate : 0.03s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 6.51s CPU 6.53s WALL ( 177070 calls) PWSCF : 37.14s CPU 38.42s WALL This run was terminated on: 19: 5:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=