Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 180 56 15 9589 1644 245 Max 181 57 16 9594 1665 248 Sum 6481 2017 571 345301 59535 8873 bravais-lattice index = 14 lattice parameter (alat) = 12.0796 a.u. unit-cell volume = 1246.3551 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 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)= 12.079592 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 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. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) V 13.00 50.94150 V( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 345301 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 59535 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 432, 84) NL pseudopotentials 0.53 Mb ( 216, 160) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9590) G-vector shells 0.01 Mb ( 1518) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.21 Mb ( 432, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.41 Mb ( 160, 2, 84) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 69.99907, renormalised to 70.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 69.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 9.3 secs total energy = -495.12768822 Ry Harris-Foulkes estimate = -498.33499908 Ry estimated scf accuracy < 3.84357554 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-03, avg # of iterations = 4.0 total cpu time spent up to now is 18.1 secs total energy = -492.97708472 Ry Harris-Foulkes estimate = -509.15309723 Ry estimated scf accuracy < 74.21943381 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-03, avg # of iterations = 2.2 total cpu time spent up to now is 24.5 secs total energy = -496.78451676 Ry Harris-Foulkes estimate = -498.59213186 Ry estimated scf accuracy < 10.00013492 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-03, avg # of iterations = 1.9 total cpu time spent up to now is 29.7 secs total energy = -497.54416839 Ry Harris-Foulkes estimate = -497.78740258 Ry estimated scf accuracy < 1.10576209 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 2.8 total cpu time spent up to now is 35.2 secs total energy = -497.83779463 Ry Harris-Foulkes estimate = -497.90949519 Ry estimated scf accuracy < 7.59017643 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 40.1 secs total energy = -497.62414756 Ry Harris-Foulkes estimate = -497.84211333 Ry estimated scf accuracy < 7.20023735 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 3.9 negative rho (up, down): 7.247E-06 0.000E+00 total cpu time spent up to now is 46.1 secs total energy = -497.61954154 Ry Harris-Foulkes estimate = -497.74685967 Ry estimated scf accuracy < 2.56265379 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.2 negative rho (up, down): 2.126E-05 0.000E+00 total cpu time spent up to now is 51.0 secs total energy = -497.48511267 Ry Harris-Foulkes estimate = -497.71411411 Ry estimated scf accuracy < 3.97103696 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.5 negative rho (up, down): 1.853E-05 0.000E+00 total cpu time spent up to now is 56.1 secs total energy = -497.82902047 Ry Harris-Foulkes estimate = -497.86899946 Ry estimated scf accuracy < 4.25832152 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 negative rho (up, down): 1.876E-05 0.000E+00 total cpu time spent up to now is 61.0 secs total energy = -497.85129018 Ry Harris-Foulkes estimate = -497.83107513 Ry estimated scf accuracy < 4.07124427 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 negative rho (up, down): 1.997E-05 0.000E+00 total cpu time spent up to now is 65.9 secs total energy = -497.86451523 Ry Harris-Foulkes estimate = -497.85246864 Ry estimated scf accuracy < 4.17667754 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 negative rho (up, down): 2.205E-05 0.000E+00 total cpu time spent up to now is 70.8 secs total energy = -497.85486686 Ry Harris-Foulkes estimate = -497.86515543 Ry estimated scf accuracy < 4.24158640 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 negative rho (up, down): 2.234E-05 0.000E+00 total cpu time spent up to now is 75.7 secs total energy = -497.85039969 Ry Harris-Foulkes estimate = -497.85552663 Ry estimated scf accuracy < 4.20223144 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 negative rho (up, down): 1.251E-06 0.000E+00 total cpu time spent up to now is 80.6 secs total energy = -497.58609402 Ry Harris-Foulkes estimate = -497.85077956 Ry estimated scf accuracy < 4.18114604 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 85.6 secs total energy = -498.24596550 Ry Harris-Foulkes estimate = -497.77382102 Ry estimated scf accuracy < 6.63721036 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 negative rho (up, down): 1.419E-05 0.000E+00 total cpu time spent up to now is 90.5 secs total energy = -497.40434877 Ry Harris-Foulkes estimate = -498.28430661 Ry estimated scf accuracy < 9.24679154 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 2.1 total cpu time spent up to now is 95.7 secs total energy = -497.63270693 Ry Harris-Foulkes estimate = -497.81477189 Ry estimated scf accuracy < 3.84766854 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 100.6 secs total energy = -497.67191513 Ry Harris-Foulkes estimate = -497.72160422 Ry estimated scf accuracy < 4.16997567 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 105.5 secs total energy = -497.70454287 Ry Harris-Foulkes estimate = -497.70061226 Ry estimated scf accuracy < 0.17747047 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.4 total cpu time spent up to now is 110.5 secs total energy = -497.70404957 Ry Harris-Foulkes estimate = -497.70851386 Ry estimated scf accuracy < 1.36907547 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 115.5 secs total energy = -497.66277896 Ry Harris-Foulkes estimate = -497.70466040 Ry estimated scf accuracy < 0.80884849 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 negative rho (up, down): 4.621E-06 0.000E+00 total cpu time spent up to now is 120.4 secs total energy = -497.76353643 Ry Harris-Foulkes estimate = -497.76496989 Ry estimated scf accuracy < 6.35346410 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 negative rho (up, down): 8.381E-06 0.000E+00 total cpu time spent up to now is 125.3 secs total energy = -497.74448827 Ry Harris-Foulkes estimate = -497.76404474 Ry estimated scf accuracy < 6.36110592 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 negative rho (up, down): 1.203E-05 0.000E+00 total cpu time spent up to now is 130.1 secs total energy = -497.70862171 Ry Harris-Foulkes estimate = -497.74497606 Ry estimated scf accuracy < 5.84094806 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 negative rho (up, down): 1.167E-05 0.000E+00 total cpu time spent up to now is 135.0 secs total energy = -497.70973616 Ry Harris-Foulkes estimate = -497.71258228 Ry estimated scf accuracy < 2.98489572 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 negative rho (up, down): 1.246E-05 0.000E+00 total cpu time spent up to now is 139.9 secs total energy = -497.69561647 Ry Harris-Foulkes estimate = -497.70990281 Ry estimated scf accuracy < 2.44114335 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 negative rho (up, down): 1.464E-05 0.000E+00 total cpu time spent up to now is 144.8 secs total energy = -497.69666882 Ry Harris-Foulkes estimate = -497.70048233 Ry estimated scf accuracy < 0.24224518 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 negative rho (up, down): 1.395E-05 0.000E+00 total cpu time spent up to now is 149.7 secs total energy = -497.70332341 Ry Harris-Foulkes estimate = -497.70005959 Ry estimated scf accuracy < 0.12667964 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.0 negative rho (up, down): 1.677E-05 0.000E+00 total cpu time spent up to now is 154.6 secs total energy = -497.69736100 Ry Harris-Foulkes estimate = -497.70608147 Ry estimated scf accuracy < 1.02415102 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.0 negative rho (up, down): 1.552E-05 0.000E+00 total cpu time spent up to now is 159.5 secs total energy = -497.69930282 Ry Harris-Foulkes estimate = -497.70001109 Ry estimated scf accuracy < 0.12310566 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 1.0 negative rho (up, down): 1.573E-05 0.000E+00 total cpu time spent up to now is 164.4 secs total energy = -497.69961151 Ry Harris-Foulkes estimate = -497.69946173 Ry estimated scf accuracy < 0.03672628 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 1.0 negative rho (up, down): 1.566E-05 0.000E+00 total cpu time spent up to now is 169.3 secs total energy = -497.69997970 Ry Harris-Foulkes estimate = -497.69964368 Ry estimated scf accuracy < 0.07205742 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 1.0 negative rho (up, down): 1.603E-05 0.000E+00 total cpu time spent up to now is 174.2 secs total energy = -497.69778846 Ry Harris-Foulkes estimate = -497.70005600 Ry estimated scf accuracy < 0.15158083 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 1.0 negative rho (up, down): 1.580E-05 0.000E+00 total cpu time spent up to now is 179.1 secs total energy = -497.69903152 Ry Harris-Foulkes estimate = -497.69924676 Ry estimated scf accuracy < 0.02311841 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 1.3 negative rho (up, down): 1.567E-05 0.000E+00 total cpu time spent up to now is 184.1 secs total energy = -497.69912345 Ry Harris-Foulkes estimate = -497.69912819 Ry estimated scf accuracy < 0.00083890 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.6 negative rho (up, down): 1.550E-05 0.000E+00 total cpu time spent up to now is 189.2 secs total energy = -497.69912174 Ry Harris-Foulkes estimate = -497.69912664 Ry estimated scf accuracy < 0.00046202 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-07, avg # of iterations = 1.2 negative rho (up, down): 1.546E-05 0.000E+00 total cpu time spent up to now is 194.2 secs total energy = -497.69912553 Ry Harris-Foulkes estimate = -497.69912566 Ry estimated scf accuracy < 0.00000063 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 5.0 negative rho (up, down): 1.540E-05 0.000E+00 total cpu time spent up to now is 201.9 secs total energy = -497.69912952 Ry Harris-Foulkes estimate = -497.69912977 Ry estimated scf accuracy < 0.00000362 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 1.0 negative rho (up, down): 1.522E-05 0.000E+00 total cpu time spent up to now is 206.8 secs total energy = -497.69912939 Ry Harris-Foulkes estimate = -497.69912957 Ry estimated scf accuracy < 0.00000108 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 3.1 negative rho (up, down): 1.519E-05 0.000E+00 total cpu time spent up to now is 212.8 secs total energy = -497.69912948 Ry Harris-Foulkes estimate = -497.69912954 Ry estimated scf accuracy < 0.00000029 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 3.3 negative rho (up, down): 1.514E-05 0.000E+00 total cpu time spent up to now is 218.6 secs total energy = -497.69912951 Ry Harris-Foulkes estimate = -497.69912955 Ry estimated scf accuracy < 0.00000058 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 1.0 negative rho (up, down): 1.515E-05 0.000E+00 total cpu time spent up to now is 223.5 secs total energy = -497.69912952 Ry Harris-Foulkes estimate = -497.69912952 Ry estimated scf accuracy < 0.00000003 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 4.0 negative rho (up, down): 1.515E-05 0.000E+00 total cpu time spent up to now is 229.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -67.5381 -67.5381 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1600 -23.1600 -22.7921 -22.7921 -22.7921 -22.7921 -22.6604 -22.6604 -22.6465 -22.6465 -22.6465 -22.6465 -13.6255 -13.6255 -13.3640 -13.3640 -13.3525 -13.3525 -5.9730 -5.9730 -5.9730 -5.9730 -5.6021 -5.6021 -5.3884 -5.3884 -5.3884 -5.3884 -5.3626 -5.3626 -4.9957 -4.9957 -4.9957 -4.9957 -4.9940 -4.9940 -3.7557 -3.7557 -3.6952 -3.6952 -3.6952 -3.6952 -3.6367 -3.6367 -3.6367 -3.6367 -3.6064 -3.6064 -3.1725 -3.1725 -3.1401 -3.1401 -3.1401 -3.1401 -1.7527 -1.7527 -1.7373 -1.7373 -1.7373 -1.7373 -1.7060 -1.7060 -1.6872 -1.6872 -1.6872 -1.6872 -1.5515 -1.5515 -1.5265 -1.5265 -1.5265 -1.5265 -0.3377 -0.3377 -0.3377 -0.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.9182 0.9182 0.9182 0.9182 0.5297 0.5297 0.2204 0.2204 0.2204 0.2204 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 ( 7459 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1542 -23.1542 -22.7943 -22.7943 -22.7943 -22.7943 -22.6625 -22.6625 -22.6489 -22.6489 -22.6444 -22.6444 -13.6196 -13.6196 -13.3673 -13.3673 -13.3572 -13.3572 -6.0244 -6.0244 -6.0236 -6.0236 -5.6712 -5.6712 -5.3581 -5.3581 -5.3512 -5.3512 -5.3251 -5.3251 -4.8950 -4.8950 -4.8932 -4.8932 -4.8892 -4.8892 -3.7688 -3.7688 -3.7178 -3.7178 -3.7133 -3.7133 -3.6480 -3.6480 -3.6447 -3.6447 -3.6088 -3.6088 -3.2008 -3.2008 -3.1731 -3.1731 -3.1574 -3.1574 -1.8002 -1.8002 -1.7842 -1.7842 -1.7705 -1.7705 -1.6943 -1.6943 -1.6844 -1.6844 -1.6713 -1.6713 -1.6169 -1.6169 -1.5695 -1.5695 -1.5554 -1.5554 -0.3430 -0.3430 -0.3379 -0.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9972 0.9972 0.9923 0.9923 0.3225 0.3225 0.1869 0.1869 0.0805 0.0805 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 7429 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1444 -23.1444 -22.7975 -22.7975 -22.7975 -22.7975 -22.6706 -22.6706 -22.6483 -22.6483 -22.6412 -22.6412 -13.6098 -13.6098 -13.3717 -13.3717 -13.3661 -13.3661 -6.0945 -6.0945 -6.0929 -6.0929 -5.7604 -5.7604 -5.3025 -5.3025 -5.2903 -5.2903 -5.2429 -5.2429 -4.7493 -4.7493 -4.7405 -4.7405 -4.7364 -4.7364 -3.8174 -3.8174 -3.7946 -3.7946 -3.7559 -3.7559 -3.6349 -3.6349 -3.6245 -3.6245 -3.5916 -3.5916 -3.2606 -3.2606 -3.2362 -3.2362 -3.1826 -3.1826 -1.8744 -1.8744 -1.8668 -1.8668 -1.8528 -1.8528 -1.7649 -1.7649 -1.6609 -1.6609 -1.6493 -1.6493 -1.6422 -1.6422 -1.6190 -1.6190 -1.6053 -1.6053 -0.3491 -0.3491 -0.3382 -0.3382 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 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884 0.0392 0.0392 0.0171 0.0171 0.0102 0.0102 0.0019 0.0019 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 7459 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1542 -23.1542 -22.7943 -22.7943 -22.7943 -22.7943 -22.6625 -22.6625 -22.6489 -22.6489 -22.6444 -22.6444 -13.6196 -13.6196 -13.3673 -13.3673 -13.3572 -13.3572 -6.0244 -6.0244 -6.0236 -6.0236 -5.6712 -5.6712 -5.3581 -5.3581 -5.3512 -5.3512 -5.3251 -5.3251 -4.8950 -4.8950 -4.8932 -4.8932 -4.8892 -4.8892 -3.7688 -3.7688 -3.7178 -3.7178 -3.7133 -3.7133 -3.6480 -3.6480 -3.6447 -3.6447 -3.6088 -3.6088 -3.2008 -3.2008 -3.1731 -3.1731 -3.1574 -3.1574 -1.8002 -1.8002 -1.7842 -1.7842 -1.7705 -1.7705 -1.6943 -1.6943 -1.6844 -1.6844 -1.6713 -1.6713 -1.6169 -1.6169 -1.5695 -1.5695 -1.5554 -1.5554 -0.3430 -0.3430 -0.3379 -0.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9972 0.9972 0.9923 0.9923 0.3225 0.3225 0.1869 0.1869 0.0805 0.0805 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 7475 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1524 -23.1524 -22.7984 -22.7984 -22.7918 -22.7918 -22.6613 -22.6613 -22.6478 -22.6478 -22.6470 -22.6470 -13.6185 -13.6185 -13.3686 -13.3686 -13.3586 -13.3586 -6.0643 -6.0643 -5.9731 -5.9731 -5.6428 -5.6428 -5.3509 -5.3509 -5.3392 -5.3392 -5.3165 -5.3165 -4.9514 -4.9514 -4.9493 -4.9493 -4.7732 -4.7732 -3.8072 -3.8072 -3.7635 -3.7635 -3.6955 -3.6955 -3.6487 -3.6487 -3.6477 -3.6477 -3.6186 -3.6186 -3.2136 -3.2136 -3.1888 -3.1888 -3.1480 -3.1480 -1.8058 -1.8058 -1.7724 -1.7724 -1.7688 -1.7688 -1.7341 -1.7341 -1.6738 -1.6738 -1.6419 -1.6419 -1.6369 -1.6369 -1.5554 -1.5554 -1.5412 -1.5412 -0.3530 -0.3530 -0.3344 -0.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9933 0.9933 0.9913 0.9913 0.8986 0.8986 0.0951 0.0951 0.0100 0.0100 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 7445 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1441 -23.1441 -22.8027 -22.8027 -22.7938 -22.7938 -22.6649 -22.6649 -22.6499 -22.6499 -22.6442 -22.6442 -13.6115 -13.6115 -13.3728 -13.3728 -13.3659 -13.3659 -6.0753 -6.0753 -6.0235 -6.0235 -5.6939 -5.6939 -5.3053 -5.3053 -5.2786 -5.2786 -5.2516 -5.2516 -4.8377 -4.8377 -4.8343 -4.8343 -4.7078 -4.7078 -3.8669 -3.8669 -3.8263 -3.8263 -3.7683 -3.7683 -3.6728 -3.6728 -3.6522 -3.6522 -3.6161 -3.6161 -3.2566 -3.2566 -3.2312 -3.2312 -3.1699 -3.1699 -1.8183 -1.8183 -1.8048 -1.8048 -1.7806 -1.7806 -1.7506 -1.7506 -1.7009 -1.7009 -1.6383 -1.6383 -1.6325 -1.6325 -1.5961 -1.5961 -1.5809 -1.5809 -0.3614 -0.3614 -0.3368 -0.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9963 0.9963 0.9676 0.9676 0.4365 0.4365 0.0077 0.0077 0.0050 0.0050 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 7446 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1407 -23.1407 -22.8017 -22.8017 -22.7974 -22.7974 -22.6674 -22.6674 -22.6500 -22.6500 -22.6428 -22.6428 -13.6082 -13.6082 -13.3727 -13.3727 -13.3704 -13.3704 -6.0925 -6.0925 -6.0538 -6.0538 -5.7226 -5.7226 -5.2750 -5.2750 -5.2635 -5.2635 -5.2265 -5.2265 -4.7897 -4.7897 -4.7246 -4.7246 -4.7133 -4.7133 -3.8706 -3.8706 -3.8229 -3.8229 -3.7783 -3.7783 -3.7134 -3.7134 -3.6645 -3.6645 -3.6060 -3.6060 -3.2660 -3.2660 -3.2343 -3.2343 -3.2000 -3.2000 -1.8889 -1.8889 -1.8330 -1.8330 -1.7788 -1.7788 -1.7466 -1.7466 -1.6686 -1.6686 -1.6624 -1.6624 -1.6306 -1.6306 -1.6217 -1.6217 -1.6014 -1.6014 -0.3530 -0.3530 -0.3433 -0.3433 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 0.9999 0.9999 0.9958 0.9958 0.9569 0.9569 0.0673 0.0673 0.0434 0.0434 0.0044 0.0044 0.0023 0.0023 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 7437 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1471 -23.1471 -22.7976 -22.7976 -22.7963 -22.7963 -22.6645 -22.6645 -22.6508 -22.6508 -22.6430 -22.6430 -13.6133 -13.6133 -13.3709 -13.3709 -13.3635 -13.3635 -6.0931 -6.0931 -6.0279 -6.0279 -5.6929 -5.6929 -5.3193 -5.3193 -5.3032 -5.3032 -5.2796 -5.2796 -4.9092 -4.9092 -4.7587 -4.7587 -4.7529 -4.7529 -3.8204 -3.8204 -3.7774 -3.7774 -3.7177 -3.7177 -3.6757 -3.6757 -3.6506 -3.6506 -3.6107 -3.6107 -3.2352 -3.2352 -3.2095 -3.2095 -3.1774 -3.1774 -1.8529 -1.8529 -1.8327 -1.8327 -1.7724 -1.7724 -1.7441 -1.7441 -1.7020 -1.7020 -1.6458 -1.6458 -1.6381 -1.6381 -1.5935 -1.5935 -1.5560 -1.5560 -0.3496 -0.3496 -0.3395 -0.3395 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 0.9999 0.9999 0.9933 0.9933 0.9488 0.9488 0.4558 0.4558 0.0133 0.0133 0.0076 0.0076 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 7429 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1444 -23.1444 -22.7975 -22.7975 -22.7975 -22.7975 -22.6706 -22.6706 -22.6483 -22.6483 -22.6412 -22.6412 -13.6098 -13.6098 -13.3717 -13.3717 -13.3661 -13.3661 -6.0945 -6.0945 -6.0929 -6.0929 -5.7604 -5.7604 -5.3025 -5.3025 -5.2903 -5.2903 -5.2429 -5.2429 -4.7493 -4.7493 -4.7405 -4.7405 -4.7364 -4.7364 -3.8174 -3.8174 -3.7946 -3.7946 -3.7559 -3.7559 -3.6349 -3.6349 -3.6245 -3.6245 -3.5916 -3.5916 -3.2606 -3.2606 -3.2362 -3.2362 -3.1826 -3.1826 -1.8744 -1.8744 -1.8668 -1.8668 -1.8528 -1.8528 -1.7649 -1.7649 -1.6609 -1.6609 -1.6493 -1.6493 -1.6422 -1.6422 -1.6190 -1.6190 -1.6053 -1.6053 -0.3491 -0.3491 -0.3382 -0.3382 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 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884 0.0392 0.0392 0.0171 0.0171 0.0102 0.0102 0.0019 0.0019 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 7445 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1441 -23.1441 -22.8027 -22.8027 -22.7938 -22.7938 -22.6649 -22.6649 -22.6499 -22.6499 -22.6442 -22.6442 -13.6115 -13.6115 -13.3728 -13.3728 -13.3659 -13.3659 -6.0753 -6.0753 -6.0235 -6.0235 -5.6939 -5.6939 -5.3053 -5.3053 -5.2786 -5.2786 -5.2516 -5.2516 -4.8377 -4.8377 -4.8343 -4.8343 -4.7078 -4.7078 -3.8669 -3.8669 -3.8263 -3.8263 -3.7683 -3.7683 -3.6728 -3.6728 -3.6522 -3.6522 -3.6161 -3.6161 -3.2566 -3.2566 -3.2312 -3.2312 -3.1699 -3.1699 -1.8183 -1.8183 -1.8048 -1.8048 -1.7806 -1.7806 -1.7506 -1.7506 -1.7009 -1.7009 -1.6383 -1.6383 -1.6325 -1.6325 -1.5961 -1.5961 -1.5809 -1.5809 -0.3614 -0.3614 -0.3368 -0.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9963 0.9963 0.9676 0.9676 0.4365 0.4365 0.0077 0.0077 0.0050 0.0050 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 7424 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1402 -23.1402 -22.8091 -22.8091 -22.7913 -22.7913 -22.6624 -22.6624 -22.6490 -22.6490 -22.6478 -22.6478 -13.6111 -13.6111 -13.3762 -13.3762 -13.3685 -13.3685 -6.0159 -6.0159 -5.9732 -5.9732 -5.6164 -5.6164 -5.2922 -5.2922 -5.2376 -5.2376 -5.2169 -5.2169 -4.8870 -4.8870 -4.8827 -4.8827 -4.7394 -4.7394 -3.9567 -3.9567 -3.9165 -3.9165 -3.8975 -3.8975 -3.6677 -3.6677 -3.6407 -3.6407 -3.6121 -3.6121 -3.2853 -3.2853 -3.2632 -3.2632 -3.1513 -3.1513 -1.8512 -1.8512 -1.7372 -1.7372 -1.7325 -1.7325 -1.7183 -1.7183 -1.6566 -1.6566 -1.6451 -1.6451 -1.6265 -1.6265 -1.5594 -1.5594 -1.5509 -1.5509 -0.3849 -0.3849 -0.3344 -0.3344 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 0.9174 0.9174 0.8871 0.8871 0.7352 0.7352 0.0288 0.0288 0.0126 0.0126 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 7422 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1380 -23.1380 -22.8087 -22.8087 -22.7936 -22.7936 -22.6628 -22.6628 -22.6502 -22.6502 -22.6467 -22.6467 -13.6091 -13.6091 -13.3760 -13.3760 -13.3714 -13.3714 -6.0225 -6.0225 -6.0013 -6.0013 -5.6383 -5.6383 -5.2725 -5.2725 -5.2270 -5.2270 -5.2044 -5.2044 -4.8053 -4.8053 -4.8013 -4.8013 -4.7999 -4.7999 -3.9505 -3.9505 -3.9175 -3.9175 -3.8891 -3.8891 -3.6873 -3.6873 -3.6754 -3.6754 -3.6142 -3.6142 -3.2860 -3.2860 -3.2592 -3.2592 -3.1733 -3.1733 -1.8783 -1.8783 -1.7379 -1.7379 -1.7309 -1.7309 -1.7080 -1.7080 -1.6808 -1.6808 -1.6629 -1.6629 -1.6014 -1.6014 -1.5934 -1.5934 -1.5606 -1.5606 -0.3767 -0.3767 -0.3391 -0.3391 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 0.9214 0.9214 0.8748 0.8748 0.5650 0.5650 0.1497 0.1497 0.0452 0.0452 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 7446 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1407 -23.1407 -22.8017 -22.8017 -22.7974 -22.7974 -22.6674 -22.6674 -22.6500 -22.6500 -22.6428 -22.6428 -13.6082 -13.6082 -13.3727 -13.3727 -13.3704 -13.3704 -6.0925 -6.0925 -6.0538 -6.0538 -5.7226 -5.7226 -5.2750 -5.2750 -5.2635 -5.2635 -5.2265 -5.2265 -4.7897 -4.7897 -4.7246 -4.7246 -4.7133 -4.7133 -3.8706 -3.8706 -3.8229 -3.8229 -3.7783 -3.7783 -3.7134 -3.7134 -3.6645 -3.6645 -3.6060 -3.6060 -3.2660 -3.2660 -3.2343 -3.2343 -3.2000 -3.2000 -1.8889 -1.8889 -1.8330 -1.8330 -1.7788 -1.7788 -1.7466 -1.7466 -1.6686 -1.6686 -1.6624 -1.6624 -1.6306 -1.6306 -1.6217 -1.6217 -1.6014 -1.6014 -0.3530 -0.3530 -0.3433 -0.3433 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 0.9999 0.9999 0.9958 0.9958 0.9569 0.9569 0.0673 0.0673 0.0434 0.0434 0.0044 0.0044 0.0023 0.0023 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 7445 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1441 -23.1441 -22.8027 -22.8027 -22.7938 -22.7938 -22.6649 -22.6649 -22.6499 -22.6499 -22.6442 -22.6442 -13.6115 -13.6115 -13.3728 -13.3728 -13.3659 -13.3659 -6.0753 -6.0753 -6.0235 -6.0235 -5.6939 -5.6939 -5.3053 -5.3053 -5.2786 -5.2786 -5.2516 -5.2516 -4.8377 -4.8377 -4.8343 -4.8343 -4.7078 -4.7078 -3.8669 -3.8669 -3.8263 -3.8263 -3.7683 -3.7683 -3.6728 -3.6728 -3.6522 -3.6522 -3.6161 -3.6161 -3.2566 -3.2566 -3.2312 -3.2312 -3.1699 -3.1699 -1.8183 -1.8183 -1.8048 -1.8048 -1.7806 -1.7806 -1.7506 -1.7506 -1.7009 -1.7009 -1.6383 -1.6383 -1.6325 -1.6325 -1.5961 -1.5961 -1.5809 -1.5809 -0.3614 -0.3614 -0.3368 -0.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9963 0.9963 0.9676 0.9676 0.4365 0.4365 0.0077 0.0077 0.0050 0.0050 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7437 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1471 -23.1471 -22.7976 -22.7976 -22.7963 -22.7963 -22.6645 -22.6645 -22.6508 -22.6508 -22.6430 -22.6430 -13.6133 -13.6133 -13.3709 -13.3709 -13.3635 -13.3635 -6.0931 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0.0076 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 7435 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1390 -23.1390 -22.8059 -22.8059 -22.7953 -22.7953 -22.6634 -22.6634 -22.6506 -22.6506 -22.6456 -22.6456 -13.6088 -13.6088 -13.3744 -13.3744 -13.3713 -13.3713 -6.0697 -6.0697 -6.0042 -6.0042 -5.6629 -5.6629 -5.2711 -5.2711 -5.2454 -5.2454 -5.2166 -5.2166 -4.8504 -4.8504 -4.7631 -4.7631 -4.7254 -4.7254 -3.9282 -3.9282 -3.8890 -3.8890 -3.8020 -3.8020 -3.6976 -3.6976 -3.6689 -3.6689 -3.6471 -3.6471 -3.2798 -3.2798 -3.2346 -3.2346 -3.1917 -3.1917 -1.8968 -1.8968 -1.7627 -1.7627 -1.7243 -1.7243 -1.7104 -1.7104 -1.6916 -1.6916 -1.6693 -1.6693 -1.6379 -1.6379 -1.6025 -1.6025 -1.5629 -1.5629 -0.3637 -0.3637 -0.3435 -0.3435 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 0.9864 0.9864 0.8116 0.8116 0.6078 0.6078 0.2800 0.2800 0.0702 0.0702 0.0075 0.0075 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 7446 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1407 -23.1407 -22.8017 -22.8017 -22.7974 -22.7974 -22.6674 -22.6674 -22.6500 -22.6500 -22.6428 -22.6428 -13.6082 -13.6082 -13.3727 -13.3727 -13.3704 -13.3704 -6.0925 -6.0925 -6.0538 -6.0538 -5.7226 -5.7226 -5.2750 -5.2750 -5.2635 -5.2635 -5.2265 -5.2265 -4.7897 -4.7897 -4.7246 -4.7246 -4.7133 -4.7133 -3.8706 -3.8706 -3.8229 -3.8229 -3.7783 -3.7783 -3.7134 -3.7134 -3.6645 -3.6645 -3.6060 -3.6060 -3.2660 -3.2660 -3.2343 -3.2343 -3.2000 -3.2000 -1.8889 -1.8889 -1.8330 -1.8330 -1.7788 -1.7788 -1.7466 -1.7466 -1.6686 -1.6686 -1.6624 -1.6624 -1.6306 -1.6306 -1.6217 -1.6217 -1.6014 -1.6014 -0.3530 -0.3530 -0.3433 -0.3433 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 0.9999 0.9999 0.9958 0.9958 0.9569 0.9569 0.0673 0.0673 0.0435 0.0435 0.0044 0.0044 0.0023 0.0023 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 7435 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1390 -23.1390 -22.8059 -22.8059 -22.7953 -22.7953 -22.6634 -22.6634 -22.6506 -22.6506 -22.6456 -22.6456 -13.6088 -13.6088 -13.3744 -13.3744 -13.3713 -13.3713 -6.0697 -6.0697 -6.0042 -6.0042 -5.6629 -5.6629 -5.2711 -5.2711 -5.2454 -5.2454 -5.2166 -5.2166 -4.8504 -4.8504 -4.7631 -4.7631 -4.7254 -4.7254 -3.9282 -3.9282 -3.8890 -3.8890 -3.8020 -3.8020 -3.6976 -3.6976 -3.6689 -3.6689 -3.6471 -3.6471 -3.2798 -3.2798 -3.2346 -3.2346 -3.1917 -3.1917 -1.8968 -1.8968 -1.7627 -1.7627 -1.7243 -1.7243 -1.7104 -1.7104 -1.6916 -1.6916 -1.6693 -1.6693 -1.6379 -1.6379 -1.6025 -1.6025 -1.5629 -1.5629 -0.3637 -0.3637 -0.3435 -0.3435 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 0.9864 0.9864 0.8116 0.8116 0.6078 0.6078 0.2800 0.2800 0.0702 0.0702 0.0075 0.0075 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 7422 PWs) bands (ev): -67.5382 -67.5382 -41.8128 -41.8128 -40.9699 -40.9699 -40.9699 -40.9699 -23.1380 -23.1380 -22.8087 -22.8087 -22.7936 -22.7936 -22.6628 -22.6628 -22.6502 -22.6502 -22.6467 -22.6467 -13.6091 -13.6091 -13.3760 -13.3760 -13.3714 -13.3714 -6.0225 -6.0225 -6.0013 -6.0013 -5.6383 -5.6383 -5.2725 -5.2725 -5.2270 -5.2270 -5.2044 -5.2044 -4.8053 -4.8053 -4.8013 -4.8013 -4.7999 -4.7999 -3.9505 -3.9505 -3.9175 -3.9175 -3.8891 -3.8891 -3.6873 -3.6873 -3.6754 -3.6754 -3.6142 -3.6142 -3.2860 -3.2860 -3.2592 -3.2592 -3.1733 -3.1733 -1.8783 -1.8783 -1.7379 -1.7379 -1.7309 -1.7309 -1.7080 -1.7080 -1.6808 -1.6808 -1.6629 -1.6629 -1.6014 -1.6014 -1.5934 -1.5934 -1.5606 -1.5606 -0.3767 -0.3767 -0.3391 -0.3391 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 0.9214 0.9214 0.8748 0.8748 0.5650 0.5650 0.1497 0.1497 0.0452 0.0452 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.7044 ev ! total energy = -497.69912952 Ry Harris-Foulkes estimate = -497.69912953 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -400.90948549 Ry hartree contribution = 223.11299546 Ry xc contribution = -91.98566767 Ry ewald contribution = -227.91446220 Ry smearing contrib. (-TS) = -0.00250962 Ry convergence has been achieved in 43 iterations Writing output data file VxNF2x3.save init_run : 2.49s CPU 2.69s WALL ( 1 calls) electrons : 215.67s CPU 225.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.81s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 164.55s CPU 167.05s WALL ( 43 calls) sum_band : 43.31s CPU 46.72s WALL ( 43 calls) v_of_rho : 0.96s CPU 1.00s WALL ( 44 calls) v_h : 0.06s CPU 0.08s WALL ( 44 calls) v_xc : 0.90s CPU 0.92s WALL ( 44 calls) newd : 5.79s CPU 9.65s WALL ( 44 calls) mix_rho : 0.64s CPU 0.64s WALL ( 43 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.64s WALL ( 1653 calls) cegterg : 159.72s CPU 161.20s WALL ( 817 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.81s WALL ( 817 calls) addusdens : 5.50s CPU 8.67s WALL ( 43 calls) Called by *egterg: h_psi : 122.35s CPU 123.60s WALL ( 2116 calls) s_psi : 5.59s CPU 5.66s WALL ( 2116 calls) g_psi : 0.19s CPU 0.20s WALL ( 1280 calls) cdiaghg : 16.88s CPU 17.10s WALL ( 2097 calls) cegterg:over : 4.49s CPU 4.38s WALL ( 1280 calls) cegterg:upda : 3.21s CPU 3.24s WALL ( 1280 calls) cegterg:last : 1.87s CPU 1.91s WALL ( 817 calls) cdiaghg:chol : 0.90s CPU 1.03s WALL ( 2097 calls) cdiaghg:inve : 0.58s CPU 0.58s WALL ( 2097 calls) cdiaghg:para : 1.16s CPU 1.14s WALL ( 4194 calls) Called by h_psi: h_psi:vloc : 111.35s CPU 112.43s WALL ( 2116 calls) h_psi:vnl : 10.50s CPU 10.59s WALL ( 2116 calls) add_vuspsi : 4.80s CPU 4.80s WALL ( 2116 calls) General routines calbec : 8.42s CPU 8.51s WALL ( 2933 calls) fft : 2.21s CPU 2.22s WALL ( 1348 calls) ffts : 0.14s CPU 0.11s WALL ( 348 calls) fftw : 122.55s CPU 124.21s WALL ( 721576 calls) interpolate : 0.66s CPU 0.67s WALL ( 348 calls) Parallel routines fft_scatter : 41.90s CPU 42.68s WALL ( 723272 calls) PWSCF : 3m41.68s CPU 3m53.08s WALL This run was terminated on: 18: 6: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=