Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:13 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 46 13 2579 1261 189 Max 76 47 14 2582 1285 192 Sum 2713 1675 475 92895 45719 6843 bravais-lattice index = 14 lattice parameter (alat) = 11.0549 a.u. unit-cell volume = 955.0195 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 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)= 11.054897 celldm(2)= 1.000000 celldm(3)= 0.816239 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 0.816239 ) 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 1.225131 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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_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 0.2450262), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4900524), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2450262), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4900524), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2450262), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4900524), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2450262), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4900524), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2450262), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4900524), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2450262), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4900524), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2450262), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4900524), 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 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 92895 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 45719 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 320, 68) NL pseudopotentials 0.31 Mb ( 160, 126) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2582) G-vector shells 0.01 Mb ( 1201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 320, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.26 Mb ( 126, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.99929, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 21.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 5.3 secs total energy = -342.55902790 Ry Harris-Foulkes estimate = -344.26771625 Ry estimated scf accuracy < 2.10259237 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 2.2 total cpu time spent up to now is 9.0 secs total energy = -341.44991805 Ry Harris-Foulkes estimate = -348.27470347 Ry estimated scf accuracy < 27.19415892 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 2.1 total cpu time spent up to now is 12.5 secs total energy = -343.72298929 Ry Harris-Foulkes estimate = -343.90051594 Ry estimated scf accuracy < 0.86155060 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 1.0 total cpu time spent up to now is 14.9 secs total energy = -343.65034285 Ry Harris-Foulkes estimate = -343.75211130 Ry estimated scf accuracy < 0.45060491 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17.4 secs total energy = -343.67814422 Ry Harris-Foulkes estimate = -343.68331806 Ry estimated scf accuracy < 0.01976825 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20.4 secs total energy = -343.68265175 Ry Harris-Foulkes estimate = -343.68744261 Ry estimated scf accuracy < 0.15721942 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22.9 secs total energy = -343.69109159 Ry Harris-Foulkes estimate = -343.68370441 Ry estimated scf accuracy < 0.05279844 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 1.6 total cpu time spent up to now is 25.5 secs total energy = -343.66007256 Ry Harris-Foulkes estimate = -343.70129347 Ry estimated scf accuracy < 0.85683329 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -343.68101946 Ry Harris-Foulkes estimate = -343.68162421 Ry estimated scf accuracy < 0.01224944 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 1.0 total cpu time spent up to now is 30.7 secs total energy = -343.68120036 Ry Harris-Foulkes estimate = -343.68117152 Ry estimated scf accuracy < 0.00305299 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 1.0 total cpu time spent up to now is 33.2 secs total energy = -343.68098475 Ry Harris-Foulkes estimate = -343.68120598 Ry estimated scf accuracy < 0.00383271 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.6 secs total energy = -343.68102382 Ry Harris-Foulkes estimate = -343.68104421 Ry estimated scf accuracy < 0.00075723 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 1.0 total cpu time spent up to now is 38.1 secs total energy = -343.68099556 Ry Harris-Foulkes estimate = -343.68102631 Ry estimated scf accuracy < 0.00043387 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 40.6 secs total energy = -343.68100215 Ry Harris-Foulkes estimate = -343.68100493 Ry estimated scf accuracy < 0.00005631 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 43.1 secs total energy = -343.68100126 Ry Harris-Foulkes estimate = -343.68100271 Ry estimated scf accuracy < 0.00001896 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 1.0 total cpu time spent up to now is 45.6 secs total energy = -343.68100150 Ry Harris-Foulkes estimate = -343.68100170 Ry estimated scf accuracy < 0.00000221 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 48.1 secs total energy = -343.68100156 Ry Harris-Foulkes estimate = -343.68100158 Ry estimated scf accuracy < 0.00000012 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 50.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5673 PWs) bands (ev): -23.9055 -23.9055 -22.7477 -22.7477 -22.7385 -22.7385 -22.6969 -22.6969 -22.1494 -22.1494 -22.1494 -22.1494 -13.9004 -13.9004 -13.8191 -13.8191 -8.7069 -8.7069 -5.8880 -5.8880 -5.8243 -5.8243 -5.8023 -5.8023 -4.6530 -4.6530 -4.6381 -4.6381 -4.6162 -4.6162 -3.5610 -3.5610 -3.5525 -3.5525 -3.5500 -3.5500 -3.5442 -3.5442 -3.1376 -3.1376 -3.0370 -3.0370 -3.0242 -3.0242 -2.8819 -2.8819 -2.4999 -2.4999 -2.4766 -2.4766 -2.4630 -2.4630 -2.1038 -2.1038 -1.9262 -1.9262 -1.8703 -1.8703 -1.8586 -1.8586 -1.7767 -1.7767 -1.7597 -1.7597 5.1919 5.1919 9.1549 9.1549 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 0.9987 0.9987 0.0016 0.0016 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 0.2450 ( 5690 PWs) bands (ev): -23.8846 -23.8846 -22.7388 -22.7388 -22.7278 -22.7278 -22.7222 -22.7222 -22.1607 -22.1607 -22.1607 -22.1607 -13.8949 -13.8949 -13.8210 -13.8210 -8.6869 -8.6869 -5.9284 -5.9284 -5.8761 -5.8761 -5.8582 -5.8582 -4.6281 -4.6281 -4.6122 -4.6122 -4.5239 -4.5239 -3.7206 -3.7206 -3.7149 -3.7149 -3.3498 -3.3498 -3.3311 -3.3311 -3.1136 -3.1136 -3.0015 -3.0015 -2.9889 -2.9889 -2.9644 -2.9644 -2.5033 -2.5033 -2.4573 -2.4573 -2.4465 -2.4465 -2.1153 -2.1153 -2.0168 -2.0168 -1.8937 -1.8937 -1.8809 -1.8809 -1.7954 -1.7954 -1.7783 -1.7783 5.4334 5.4334 9.0386 9.0386 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 0.9994 0.9994 0.5635 0.5635 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4901 ( 5738 PWs) bands (ev): -23.8486 -23.8486 -22.7713 -22.7713 -22.7174 -22.7174 -22.7095 -22.7095 -22.1800 -22.1800 -22.1800 -22.1800 -13.8856 -13.8856 -13.8244 -13.8244 -8.6560 -8.6560 -5.9909 -5.9909 -5.9444 -5.9444 -5.9303 -5.9303 -4.6890 -4.6890 -4.6778 -4.6778 -4.1927 -4.1927 -3.6423 -3.6423 -3.6386 -3.6386 -3.3460 -3.3460 -3.2999 -3.2999 -3.2845 -3.2845 -3.0695 -3.0695 -2.8976 -2.8976 -2.8878 -2.8878 -2.5485 -2.5485 -2.4343 -2.4343 -2.4155 -2.4155 -2.1345 -2.1345 -2.0714 -2.0714 -1.9140 -1.9140 -1.8987 -1.8987 -1.8420 -1.8420 -1.8264 -1.8264 5.8386 5.8386 8.9571 8.9571 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 0.9999 0.9999 0.9862 0.9862 0.0007 0.0007 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5699 PWs) bands (ev): -23.8986 -23.8986 -22.7544 -22.7544 -22.7421 -22.7421 -22.6913 -22.6913 -22.1559 -22.1559 -22.1487 -22.1487 -13.8947 -13.8947 -13.8293 -13.8293 -8.6827 -8.6827 -5.8684 -5.8684 -5.8176 -5.8176 -5.7942 -5.7942 -4.6036 -4.6036 -4.5431 -4.5431 -4.5172 -4.5172 -3.6514 -3.6514 -3.6122 -3.6122 -3.5005 -3.5005 -3.4747 -3.4747 -3.2037 -3.2037 -3.1255 -3.1255 -3.0378 -3.0378 -2.8493 -2.8493 -2.5321 -2.5321 -2.5063 -2.5063 -2.4544 -2.4544 -2.0800 -2.0800 -1.9482 -1.9482 -1.9328 -1.9328 -1.9193 -1.9193 -1.8761 -1.8761 -1.7913 -1.7913 5.4262 5.4262 9.0525 9.0525 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 0.9926 0.9926 0.0083 0.0083 0.0027 0.0027 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2450 ( 5710 PWs) bands (ev): -23.8779 -23.8779 -22.7442 -22.7442 -22.7316 -22.7316 -22.7168 -22.7168 -22.1677 -22.1677 -22.1599 -22.1599 -13.8910 -13.8910 -13.8308 -13.8308 -8.6599 -8.6599 -5.9104 -5.9104 -5.8599 -5.8599 -5.8225 -5.8225 -4.5661 -4.5661 -4.5435 -4.5435 -4.4569 -4.4569 -3.8168 -3.8168 -3.6330 -3.6330 -3.3731 -3.3731 -3.3368 -3.3368 -3.1799 -3.1799 -3.0775 -3.0775 -3.0061 -3.0061 -2.9670 -2.9670 -2.5592 -2.5592 -2.4996 -2.4996 -2.4337 -2.4337 -2.0926 -2.0926 -2.0284 -2.0284 -1.9297 -1.9297 -1.9181 -1.9181 -1.8753 -1.8753 -1.7960 -1.7960 5.6249 5.6249 9.0466 9.0466 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 0.9971 0.9971 0.7515 0.7515 0.0021 0.0021 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4901 ( 5726 PWs) bands (ev): -23.8424 -23.8424 -22.7650 -22.7650 -22.7230 -22.7230 -22.7125 -22.7125 -22.1874 -22.1874 -22.1795 -22.1795 -13.8846 -13.8846 -13.8336 -13.8336 -8.6241 -8.6241 -5.9586 -5.9586 -5.9138 -5.9138 -5.8812 -5.8812 -4.6404 -4.6404 -4.6058 -4.6058 -4.1543 -4.1543 -3.7725 -3.7725 -3.6068 -3.6068 -3.3740 -3.3740 -3.3152 -3.3152 -3.2919 -3.2919 -3.1206 -3.1206 -2.9605 -2.9605 -2.8994 -2.8994 -2.6091 -2.6091 -2.4734 -2.4734 -2.4164 -2.4164 -2.1132 -2.1132 -2.0582 -2.0582 -1.9399 -1.9399 -1.9169 -1.9169 -1.8955 -1.8955 -1.8282 -1.8282 5.9540 5.9540 9.1719 9.1719 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 0.9993 0.9993 0.9644 0.9644 0.0045 0.0045 0.0008 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5712 PWs) bands (ev): -23.8872 -23.8872 -22.7686 -22.7686 -22.7447 -22.7447 -22.6815 -22.6815 -22.1669 -22.1669 -22.1475 -22.1475 -13.8808 -13.8808 -13.8504 -13.8504 -8.6422 -8.6422 -5.9129 -5.9129 -5.7836 -5.7836 -5.7217 -5.7217 -4.5194 -4.5194 -4.3484 -4.3484 -4.3151 -4.3151 -3.7618 -3.7618 -3.6867 -3.6867 -3.5387 -3.5387 -3.3768 -3.3768 -3.3055 -3.3055 -3.2642 -3.2642 -3.0291 -3.0291 -2.7767 -2.7767 -2.6224 -2.6224 -2.5739 -2.5739 -2.4212 -2.4212 -2.2314 -2.2314 -2.0965 -2.0965 -2.0002 -2.0002 -1.9381 -1.9381 -1.8831 -1.8831 -1.8402 -1.8402 5.8508 5.8508 8.8319 8.8319 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 0.9978 0.9978 0.2752 0.2752 0.0039 0.0039 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2450 ( 5697 PWs) bands (ev): -23.8669 -23.8669 -22.7575 -22.7575 -22.7341 -22.7341 -22.7069 -22.7069 -22.1791 -22.1791 -22.1591 -22.1591 -13.8807 -13.8807 -13.8506 -13.8506 -8.6150 -8.6150 -5.9211 -5.9211 -5.8205 -5.8205 -5.7344 -5.7344 -4.4538 -4.4538 -4.4196 -4.4196 -4.3058 -4.3058 -3.8673 -3.8673 -3.6589 -3.6589 -3.4751 -3.4751 -3.3841 -3.3841 -3.1990 -3.1990 -3.1861 -3.1861 -3.0060 -3.0060 -2.9861 -2.9861 -2.6653 -2.6653 -2.5616 -2.5616 -2.4089 -2.4089 -2.1603 -2.1603 -2.0773 -2.0773 -2.0069 -2.0069 -1.9232 -1.9232 -1.9200 -1.9200 -1.8333 -1.8333 5.9637 5.9637 9.0104 9.0104 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 0.9910 0.9910 0.3828 0.3828 0.0013 0.0013 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4901 ( 5701 PWs) bands (ev): -23.8321 -23.8321 -22.7563 -22.7563 -22.7336 -22.7336 -22.7144 -22.7144 -22.1996 -22.1996 -22.1790 -22.1790 -13.8794 -13.8794 -13.8520 -13.8520 -8.5709 -8.5709 -5.9363 -5.9363 -5.8573 -5.8573 -5.7659 -5.7659 -4.5490 -4.5490 -4.4764 -4.4764 -4.0939 -4.0939 -3.8728 -3.8728 -3.6165 -3.6165 -3.4912 -3.4912 -3.4156 -3.4156 -3.3943 -3.3943 -3.1098 -3.1098 -2.9957 -2.9957 -2.8821 -2.8821 -2.7312 -2.7312 -2.5233 -2.5233 -2.4138 -2.4138 -2.1286 -2.1286 -2.0445 -2.0445 -2.0170 -2.0170 -1.9299 -1.9299 -1.9240 -1.9240 -1.8487 -1.8487 6.1497 6.1497 9.5590 9.5590 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 0.9998 0.9998 0.9079 0.9079 0.5673 0.5673 0.0022 0.0022 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5693 PWs) bands (ev): -23.8894 -23.8894 -22.7630 -22.7630 -22.7471 -22.7471 -22.6835 -22.6835 -22.1621 -22.1621 -22.1503 -22.1503 -13.8848 -13.8848 -13.8450 -13.8450 -8.6501 -8.6501 -5.8796 -5.8796 -5.8150 -5.8150 -5.7383 -5.7383 -4.5302 -4.5302 -4.3932 -4.3932 -4.3718 -4.3718 -3.7273 -3.7273 -3.6144 -3.6144 -3.5123 -3.5123 -3.4646 -3.4646 -3.3132 -3.3132 -3.1651 -3.1651 -3.1040 -3.1040 -2.8007 -2.8007 -2.6020 -2.6020 -2.5131 -2.5131 -2.4639 -2.4639 -2.1441 -2.1441 -2.0418 -2.0418 -2.0025 -2.0025 -1.9393 -1.9393 -1.9074 -1.9074 -1.8456 -1.8456 5.7598 5.7598 8.9577 8.9577 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 0.9999 0.9999 0.8901 0.8901 0.3106 0.3106 0.0043 0.0043 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2450 ( 5705 PWs) bands (ev): -23.8690 -23.8690 -22.7520 -22.7520 -22.7364 -22.7364 -22.7091 -22.7091 -22.1740 -22.1740 -22.1619 -22.1619 -13.8833 -13.8833 -13.8462 -13.8462 -8.6239 -8.6239 -5.8962 -5.8962 -5.8442 -5.8442 -5.7605 -5.7605 -4.4603 -4.4603 -4.4301 -4.4301 -4.3665 -4.3665 -3.8539 -3.8539 -3.6790 -3.6790 -3.4496 -3.4496 -3.3377 -3.3377 -3.2050 -3.2050 -3.1540 -3.1540 -3.0446 -3.0446 -2.9819 -2.9819 -2.6360 -2.6360 -2.5150 -2.5150 -2.4447 -2.4447 -2.1248 -2.1248 -2.0209 -2.0209 -2.0084 -2.0084 -1.9432 -1.9432 -1.9035 -1.9035 -1.8593 -1.8593 5.8921 5.8921 9.1236 9.1236 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 0.9997 0.9997 0.6358 0.6358 0.4099 0.4099 0.0057 0.0057 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4901 ( 5694 PWs) bands (ev): -23.8340 -23.8340 -22.7568 -22.7568 -22.7306 -22.7306 -22.7162 -22.7162 -22.1943 -22.1943 -22.1819 -22.1819 -13.8807 -13.8807 -13.8481 -13.8481 -8.5812 -8.5812 -5.9172 -5.9172 -5.8828 -5.8828 -5.8009 -5.8009 -4.5486 -4.5486 -4.5111 -4.5111 -4.0951 -4.0951 -3.8742 -3.8742 -3.6699 -3.6699 -3.4554 -3.4554 -3.4037 -3.4037 -3.2652 -3.2652 -3.1571 -3.1571 -2.9876 -2.9876 -2.9107 -2.9107 -2.6981 -2.6981 -2.4942 -2.4942 -2.4326 -2.4326 -2.1266 -2.1266 -2.0204 -2.0204 -1.9805 -1.9805 -1.9487 -1.9487 -1.9005 -1.9005 -1.8851 -1.8851 6.1109 6.1109 9.5520 9.5520 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 0.9998 0.9998 0.6257 0.6257 0.0818 0.0818 0.0085 0.0085 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5696 PWs) bands (ev): -23.8835 -23.8835 -22.7675 -22.7675 -22.7512 -22.7512 -22.6787 -22.6787 -22.1646 -22.1646 -22.1526 -22.1526 -13.8731 -13.8731 -13.8603 -13.8603 -8.6295 -8.6295 -5.8919 -5.8919 -5.8094 -5.8094 -5.7017 -5.7017 -4.4738 -4.4738 -4.2881 -4.2881 -4.2664 -4.2664 -3.7382 -3.7382 -3.6108 -3.6108 -3.6058 -3.6058 -3.3917 -3.3917 -3.3433 -3.3433 -3.3011 -3.3011 -3.1400 -3.1400 -2.7542 -2.7542 -2.6370 -2.6370 -2.5556 -2.5556 -2.4604 -2.4604 -2.2245 -2.2245 -2.0760 -2.0760 -1.9855 -1.9855 -1.9758 -1.9758 -1.9125 -1.9125 -1.8976 -1.8976 5.9870 5.9870 8.9689 8.9689 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 0.9901 0.9901 0.1145 0.1145 0.0593 0.0593 0.0006 0.0006 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2450 ( 5685 PWs) bands (ev): -23.8634 -23.8634 -22.7562 -22.7562 -22.7401 -22.7401 -22.7043 -22.7043 -22.1766 -22.1766 -22.1644 -22.1644 -13.8734 -13.8734 -13.8608 -13.8608 -8.6010 -8.6010 -5.8957 -5.8957 -5.8264 -5.8264 -5.7220 -5.7220 -4.3875 -4.3875 -4.3533 -4.3533 -4.2968 -4.2968 -3.8427 -3.8427 -3.7296 -3.7296 -3.4847 -3.4847 -3.3818 -3.3818 -3.2626 -3.2626 -3.1743 -3.1743 -3.0757 -3.0757 -2.9893 -2.9893 -2.6829 -2.6829 -2.5269 -2.5269 -2.4464 -2.4464 -2.1375 -2.1375 -2.0647 -2.0647 -1.9878 -1.9878 -1.9549 -1.9549 -1.9340 -1.9340 -1.9067 -1.9067 6.0702 6.0702 9.2194 9.2194 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 0.9999 0.9999 0.9775 0.9775 0.1321 0.1321 0.0134 0.0134 0.0029 0.0029 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4901 ( 5702 PWs) bands (ev): -23.8288 -23.8288 -22.7522 -22.7522 -22.7333 -22.7333 -22.7202 -22.7202 -22.1973 -22.1973 -22.1847 -22.1847 -13.8739 -13.8739 -13.8616 -13.8616 -8.5541 -8.5541 -5.9024 -5.9024 -5.8491 -5.8491 -5.7507 -5.7507 -4.4863 -4.4863 -4.4406 -4.4406 -4.0483 -4.0483 -3.9126 -3.9126 -3.7742 -3.7742 -3.5033 -3.5033 -3.3836 -3.3836 -3.3532 -3.3532 -3.1713 -3.1713 -2.9731 -2.9731 -2.9101 -2.9101 -2.7672 -2.7672 -2.5035 -2.5035 -2.4430 -2.4430 -2.0953 -2.0953 -2.0404 -2.0404 -1.9891 -1.9891 -1.9476 -1.9476 -1.9373 -1.9373 -1.9202 -1.9202 6.2122 6.2122 9.8586 9.8586 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 0.9976 0.9976 0.8798 0.8798 0.1435 0.1435 0.0079 0.0079 0.0037 0.0037 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2450 ( 5710 PWs) bands (ev): -23.8779 -23.8779 -22.7442 -22.7442 -22.7313 -22.7313 -22.7170 -22.7170 -22.1673 -22.1673 -22.1603 -22.1603 -13.8907 -13.8907 -13.8311 -13.8311 -8.6600 -8.6600 -5.9043 -5.9043 -5.8590 -5.8590 -5.8300 -5.8300 -4.5552 -4.5552 -4.5282 -4.5282 -4.4747 -4.4747 -3.8143 -3.8143 -3.6831 -3.6831 -3.3617 -3.3617 -3.3185 -3.3185 -3.1610 -3.1610 -3.0979 -3.0979 -2.9942 -2.9942 -2.9653 -2.9653 -2.5498 -2.5498 -2.4945 -2.4945 -2.4403 -2.4403 -2.0920 -2.0920 -2.0217 -2.0217 -1.9825 -1.9825 -1.8766 -1.8766 -1.8635 -1.8635 -1.8143 -1.8143 5.6238 5.6238 9.0991 9.0991 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 0.9969 0.9969 0.6480 0.6480 0.0935 0.0935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4901 ( 5726 PWs) bands (ev): -23.8424 -23.8424 -22.7649 -22.7649 -22.7233 -22.7233 -22.7124 -22.7124 -22.1872 -22.1872 -22.1798 -22.1798 -13.8843 -13.8843 -13.8339 -13.8339 -8.6241 -8.6241 -5.9523 -5.9523 -5.9094 -5.9094 -5.8927 -5.8927 -4.6262 -4.6262 -4.6148 -4.6148 -4.1534 -4.1534 -3.7150 -3.7150 -3.7036 -3.7036 -3.3735 -3.3735 -3.3063 -3.3063 -3.2745 -3.2745 -3.1070 -3.1070 -2.9769 -2.9769 -2.8863 -2.8863 -2.6045 -2.6045 -2.4628 -2.4628 -2.4250 -2.4250 -2.1245 -2.1245 -2.0609 -2.0609 -1.9639 -1.9639 -1.8832 -1.8832 -1.8684 -1.8684 -1.8605 -1.8605 5.9536 5.9536 9.1996 9.1996 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 0.9997 0.9997 0.9705 0.9705 0.0257 0.0257 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2450 ( 5697 PWs) bands (ev): -23.8669 -23.8669 -22.7576 -22.7576 -22.7339 -22.7339 -22.7070 -22.7070 -22.1788 -22.1788 -22.1593 -22.1593 -13.8795 -13.8795 -13.8518 -13.8518 -8.6152 -8.6152 -5.9210 -5.9210 -5.8061 -5.8061 -5.7499 -5.7499 -4.4398 -4.4398 -4.3858 -4.3858 -4.3289 -4.3289 -3.8233 -3.8233 -3.8188 -3.8188 -3.4196 -3.4196 -3.3641 -3.3641 -3.2050 -3.2050 -3.1693 -3.1693 -3.0004 -3.0004 -2.9800 -2.9800 -2.6544 -2.6544 -2.5461 -2.5461 -2.4152 -2.4152 -2.1787 -2.1787 -2.0939 -2.0939 -1.9982 -1.9982 -1.9461 -1.9461 -1.8858 -1.8858 -1.8440 -1.8440 5.9609 5.9609 9.1144 9.1144 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 0.9973 0.9973 0.2472 0.2472 0.0071 0.0071 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4901 ( 5701 PWs) bands (ev): -23.8321 -23.8321 -22.7560 -22.7560 -22.7339 -22.7339 -22.7143 -22.7143 -22.1994 -22.1994 -22.1792 -22.1792 -13.8786 -13.8786 -13.8528 -13.8528 -8.5710 -8.5710 -5.9340 -5.9340 -5.8490 -5.8490 -5.7784 -5.7784 -4.5348 -4.5348 -4.4779 -4.4779 -4.0743 -4.0743 -3.8864 -3.8864 -3.7054 -3.7054 -3.4710 -3.4710 -3.3931 -3.3931 -3.3764 -3.3764 -3.0955 -3.0955 -3.0004 -3.0004 -2.8739 -2.8739 -2.7259 -2.7259 -2.5118 -2.5118 -2.4199 -2.4199 -2.1598 -2.1598 -2.0484 -2.0484 -2.0028 -2.0028 -1.9388 -1.9388 -1.9041 -1.9041 -1.8561 -1.8561 6.1489 6.1489 9.7600 9.7600 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 0.9292 0.9292 0.3144 0.3144 0.0042 0.0042 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.0134 ev ! total energy = -343.68100157 Ry Harris-Foulkes estimate = -343.68100157 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -212.16369381 Ry hartree contribution = 132.22560023 Ry xc contribution = -73.93150319 Ry ewald contribution = -189.80990188 Ry smearing contrib. (-TS) = -0.00150292 Ry convergence has been achieved in 18 iterations Writing output data file GexNF3x2.save init_run : 1.14s CPU 1.21s WALL ( 1 calls) electrons : 47.56s CPU 48.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 0.99s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.09s CPU 39.66s WALL ( 18 calls) sum_band : 7.92s CPU 8.01s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.10s CPU 0.10s WALL ( 19 calls) newd : 0.31s CPU 0.33s WALL ( 19 calls) mix_rho : 0.08s CPU 0.08s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 703 calls) cegterg : 38.04s CPU 38.47s WALL ( 342 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.27s WALL ( 342 calls) addusdens : 0.30s CPU 0.31s WALL ( 18 calls) Called by *egterg: h_psi : 29.52s CPU 29.85s WALL ( 862 calls) s_psi : 0.89s CPU 0.86s WALL ( 862 calls) g_psi : 0.06s CPU 0.05s WALL ( 501 calls) cdiaghg : 4.87s CPU 4.88s WALL ( 843 calls) cegterg:over : 1.02s CPU 1.05s WALL ( 501 calls) cegterg:upda : 0.64s CPU 0.68s WALL ( 501 calls) cegterg:last : 0.40s CPU 0.44s WALL ( 342 calls) cdiaghg:chol : 0.28s CPU 0.30s WALL ( 843 calls) cdiaghg:inve : 0.19s CPU 0.16s WALL ( 843 calls) cdiaghg:para : 0.28s CPU 0.29s WALL ( 1686 calls) Called by h_psi: h_psi:vloc : 27.02s CPU 27.31s WALL ( 862 calls) h_psi:vnl : 2.36s CPU 2.40s WALL ( 862 calls) add_vuspsi : 0.98s CPU 0.98s WALL ( 862 calls) General routines calbec : 1.93s CPU 1.98s WALL ( 1204 calls) fft : 0.21s CPU 0.21s WALL ( 573 calls) ffts : 0.03s CPU 0.04s WALL ( 148 calls) fftw : 31.34s CPU 31.54s WALL ( 249320 calls) interpolate : 0.10s CPU 0.10s WALL ( 148 calls) Parallel routines fft_scatter : 9.56s CPU 9.70s WALL ( 250041 calls) PWSCF : 51.00s CPU 52.73s WALL This run was terminated on: 18: 0: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=