Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 4 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 37 10 2520 1057 160 Max 67 38 11 2525 1076 165 Sum 4767 2683 759 181587 76689 11657 bravais-lattice index = 14 lattice parameter (alat) = 13.7389 a.u. unit-cell volume = 1817.6182 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 13.738934 celldm(2)= 1.000000 celldm(3)= 0.722814 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.244481 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.244481 0.969654 0.000000 ) a(3) = ( 0.000000 0.000000 0.722814 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.252133 -0.000000 ) b(2) = ( 0.000000 1.031296 -0.000000 ) b(3) = ( 0.000000 0.000000 1.383481 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3614072 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3614072 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2766962), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5533924), wk = 0.0250000 k( 4) = ( 0.0000000 0.2578239 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2578239 0.2766962), wk = 0.0500000 k( 6) = ( 0.0000000 0.2578239 0.5533924), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5156479 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5156479 0.2766962), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5156479 0.5533924), wk = 0.0250000 k( 10) = ( 0.2500000 0.0630332 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0630332 0.2766962), wk = 0.0500000 k( 12) = ( 0.2500000 0.0630332 0.5533924), wk = 0.0500000 k( 13) = ( 0.2500000 0.3208571 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.3208571 0.2766962), wk = 0.0500000 k( 15) = ( 0.2500000 0.3208571 0.5533924), wk = 0.0500000 k( 16) = ( 0.2500000 -0.4526147 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.4526147 0.2766962), wk = 0.0500000 k( 18) = ( 0.2500000 -0.4526147 0.5533924), wk = 0.0500000 k( 19) = ( 0.2500000 -0.1947908 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.1947908 0.2766962), wk = 0.0500000 k( 21) = ( 0.2500000 -0.1947908 0.5533924), wk = 0.0500000 k( 22) = ( -0.5000000 -0.1260664 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 -0.1260664 0.2766962), wk = 0.0250000 k( 24) = ( -0.5000000 -0.1260664 0.5533924), wk = 0.0250000 k( 25) = ( -0.5000000 0.1317576 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.1317576 0.2766962), wk = 0.0500000 k( 27) = ( -0.5000000 0.1317576 0.5533924), wk = 0.0500000 k( 28) = ( -0.5000000 -0.6417142 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.6417142 0.2766962), wk = 0.0250000 k( 30) = ( -0.5000000 -0.6417142 0.5533924), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 18) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0500000 k( 27) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 181587 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 76689 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 292, 46) NL pseudopotentials 0.36 Mb ( 146, 160) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2522) G-vector shells 0.01 Mb ( 1294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 292, 184) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.22 Mb ( 160, 2, 46) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 37.99940, renormalised to 38.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.4 total cpu time spent up to now is 12.8 secs total energy = -103.41803622 Ry Harris-Foulkes estimate = -103.50518973 Ry estimated scf accuracy < 0.13781569 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.7 secs total energy = -103.42470382 Ry Harris-Foulkes estimate = -103.52157488 Ry estimated scf accuracy < 0.23006671 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 4.0 total cpu time spent up to now is 24.5 secs total energy = -103.44590787 Ry Harris-Foulkes estimate = -103.48771316 Ry estimated scf accuracy < 0.22822633 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 3.6 total cpu time spent up to now is 29.3 secs total energy = -103.46407609 Ry Harris-Foulkes estimate = -103.47528834 Ry estimated scf accuracy < 0.04879630 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 4.6 total cpu time spent up to now is 35.0 secs total energy = -103.46374483 Ry Harris-Foulkes estimate = -103.48378326 Ry estimated scf accuracy < 0.15963525 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 3.1 total cpu time spent up to now is 39.7 secs total energy = -103.47060036 Ry Harris-Foulkes estimate = -103.47164252 Ry estimated scf accuracy < 0.00794365 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 5.4 total cpu time spent up to now is 45.8 secs total energy = -103.47299643 Ry Harris-Foulkes estimate = -103.47316460 Ry estimated scf accuracy < 0.00310889 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-06, avg # of iterations = 3.2 total cpu time spent up to now is 50.3 secs total energy = -103.47302792 Ry Harris-Foulkes estimate = -103.47322608 Ry estimated scf accuracy < 0.00355767 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 53.9 secs total energy = -103.47294827 Ry Harris-Foulkes estimate = -103.47310659 Ry estimated scf accuracy < 0.00225462 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 57.6 secs total energy = -103.47283094 Ry Harris-Foulkes estimate = -103.47298670 Ry estimated scf accuracy < 0.00108974 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.87E-06, avg # of iterations = 4.5 total cpu time spent up to now is 62.7 secs total energy = -103.47297734 Ry Harris-Foulkes estimate = -103.47297655 Ry estimated scf accuracy < 0.00004113 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 7.1 total cpu time spent up to now is 70.7 secs total energy = -103.47299910 Ry Harris-Foulkes estimate = -103.47304106 Ry estimated scf accuracy < 0.00043479 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 4.1 total cpu time spent up to now is 76.6 secs total energy = -103.47300635 Ry Harris-Foulkes estimate = -103.47301369 Ry estimated scf accuracy < 0.00002990 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 5.0 total cpu time spent up to now is 82.6 secs total energy = -103.47300933 Ry Harris-Foulkes estimate = -103.47301575 Ry estimated scf accuracy < 0.00005033 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 2.2 total cpu time spent up to now is 86.6 secs total energy = -103.47301124 Ry Harris-Foulkes estimate = -103.47301166 Ry estimated scf accuracy < 0.00000395 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 5.5 total cpu time spent up to now is 93.1 secs total energy = -103.47301273 Ry Harris-Foulkes estimate = -103.47301308 Ry estimated scf accuracy < 0.00000446 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 96.8 secs total energy = -103.47301267 Ry Harris-Foulkes estimate = -103.47301280 Ry estimated scf accuracy < 0.00000210 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 1.0 total cpu time spent up to now is 100.4 secs total energy = -103.47301254 Ry Harris-Foulkes estimate = -103.47301271 Ry estimated scf accuracy < 0.00000105 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 4.6 total cpu time spent up to now is 106.2 secs total energy = -103.47301278 Ry Harris-Foulkes estimate = -103.47301289 Ry estimated scf accuracy < 0.00000134 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 1.0 total cpu time spent up to now is 109.8 secs total energy = -103.47301273 Ry Harris-Foulkes estimate = -103.47301280 Ry estimated scf accuracy < 0.00000063 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.3 total cpu time spent up to now is 114.3 secs total energy = -103.47301279 Ry Harris-Foulkes estimate = -103.47301278 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 5.5 total cpu time spent up to now is 120.8 secs total energy = -103.47301281 Ry Harris-Foulkes estimate = -103.47301281 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.2 total cpu time spent up to now is 124.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9593 PWs) bands (ev): -10.7943 -10.7943 -9.8811 -9.8811 -9.6743 -9.6743 -9.6535 -9.6535 -9.3795 -9.3795 -9.3233 -9.3233 -9.1572 -9.1572 -8.9554 -8.9554 -3.8122 -3.8122 -3.7429 -3.7429 -3.6820 -3.6820 -2.3942 -2.3942 -2.2342 -2.2342 -2.1631 -2.1631 -1.7662 -1.7662 -1.6924 -1.6924 -1.6049 -1.6049 -1.5626 -1.5626 -1.0749 -1.0749 -1.0025 -1.0025 -0.8257 -0.8257 -0.7369 -0.7369 -0.7003 -0.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9847 0.9847 0.2397 0.2397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2767 ( 9581 PWs) bands (ev): -10.6744 -10.6744 -9.8193 -9.8193 -9.6541 -9.6541 -9.6120 -9.6120 -9.3875 -9.3875 -9.3498 -9.3498 -9.3427 -9.3427 -9.0196 -9.0196 -3.8248 -3.8248 -3.7575 -3.7575 -3.6041 -3.6041 -2.9441 -2.9441 -2.4269 -2.4269 -2.4176 -2.4176 -1.8551 -1.8551 -1.4900 -1.4900 -1.4188 -1.4188 -1.3594 -1.3594 -0.8907 -0.8906 -0.8655 -0.8655 -0.8128 -0.8127 -0.6155 -0.6147 -0.6117 -0.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5534 ( 9578 PWs) bands (ev): -10.3355 -10.3355 -9.8546 -9.8546 -9.6776 -9.6776 -9.6265 -9.6265 -9.5115 -9.5115 -9.4072 -9.4072 -9.3208 -9.3208 -9.1807 -9.1807 -3.9245 -3.9245 -3.7382 -3.7382 -3.6352 -3.6352 -3.4161 -3.4161 -2.3622 -2.3622 -2.2542 -2.2542 -1.9767 -1.9767 -1.9036 -1.9036 -1.6460 -1.6460 -1.2452 -1.2452 -0.9244 -0.9244 -0.8150 -0.8150 -0.5540 -0.5540 -0.4682 -0.4682 -0.4634 -0.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578-0.0000 ( 9580 PWs) bands (ev): -10.7029 -10.7029 -10.0718 -10.0718 -9.8016 -9.8016 -9.5037 -9.5037 -9.3806 -9.3806 -9.2725 -9.2725 -9.1130 -9.1130 -8.9873 -8.9873 -3.8507 -3.8507 -3.6710 -3.6710 -3.5463 -3.5463 -2.4925 -2.4925 -2.3076 -2.3076 -2.0671 -2.0671 -1.7549 -1.7549 -1.6076 -1.6076 -1.5037 -1.5037 -1.4267 -1.4267 -1.1525 -1.1525 -1.0088 -1.0088 -0.9204 -0.9204 -0.8224 -0.8224 -0.7448 -0.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3329 0.3329 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578 0.2767 ( 9583 PWs) bands (ev): -10.5871 -10.5871 -9.9920 -9.9920 -9.7472 -9.7472 -9.4960 -9.4960 -9.4067 -9.4067 -9.3514 -9.3514 -9.2469 -9.2469 -9.0550 -9.0550 -3.8665 -3.8665 -3.6122 -3.6122 -3.5886 -3.5886 -2.8680 -2.8680 -2.4174 -2.4174 -2.1430 -2.1430 -1.8452 -1.8452 -1.7471 -1.7471 -1.4955 -1.4955 -1.3063 -1.3063 -0.9610 -0.9610 -0.9238 -0.9238 -0.8307 -0.8307 -0.7383 -0.7383 -0.6783 -0.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0147 0.0147 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2578 0.5534 ( 9566 PWs) bands (ev): -10.2615 -10.2615 -9.8059 -9.8059 -9.7862 -9.7862 -9.6359 -9.6359 -9.4978 -9.4978 -9.4667 -9.4667 -9.2988 -9.2988 -9.2020 -9.2020 -3.8380 -3.8380 -3.7106 -3.7106 -3.5568 -3.5568 -3.3080 -3.3080 -2.2609 -2.2609 -2.2285 -2.2285 -2.1164 -2.1164 -1.9145 -1.9145 -1.6682 -1.6682 -1.3949 -1.3949 -0.8391 -0.8391 -0.7497 -0.7497 -0.6237 -0.6237 -0.5820 -0.5820 -0.5092 -0.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5156 0.0000 ( 9604 PWs) bands (ev): -10.5022 -10.5022 -10.3668 -10.3668 -9.8086 -9.8086 -9.4866 -9.4866 -9.3453 -9.3453 -9.2462 -9.2462 -9.0517 -9.0517 -9.0413 -9.0413 -3.8522 -3.8522 -3.5768 -3.5768 -3.4390 -3.4390 -2.7201 -2.7201 -2.2459 -2.2459 -1.7763 -1.7763 -1.7614 -1.7614 -1.6426 -1.6426 -1.4585 -1.4585 -1.3537 -1.3537 -1.1591 -1.1591 -1.0435 -1.0435 -0.9599 -0.9599 -0.9233 -0.9233 -0.7405 -0.7405 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 0.8644 0.8644 0.0135 0.0135 0.0009 0.0009 0.0000 0.0000 k = 0.0000-0.5156 0.2767 ( 9566 PWs) bands (ev): -10.3991 -10.3991 -10.2629 -10.2629 -9.7483 -9.7483 -9.4880 -9.4880 -9.3660 -9.3660 -9.3496 -9.3496 -9.1791 -9.1791 -9.1128 -9.1128 -3.8519 -3.8519 -3.6012 -3.6012 -3.4896 -3.4896 -2.7699 -2.7699 -2.3152 -2.3152 -2.0116 -2.0116 -1.8438 -1.8438 -1.7528 -1.7528 -1.5757 -1.5757 -1.3108 -1.3108 -1.1076 -1.1076 -1.0999 -1.0999 -0.9090 -0.9090 -0.7469 -0.7469 -0.7293 -0.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9975 0.9975 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5156 0.5534 ( 9566 PWs) bands (ev): -10.1145 -10.1145 -9.9764 -9.9764 -9.7300 -9.7300 -9.6310 -9.6310 -9.5496 -9.5496 -9.4761 -9.4761 -9.2891 -9.2891 -9.2284 -9.2284 -3.7719 -3.7719 -3.6258 -3.6258 -3.5202 -3.5202 -3.1376 -3.1376 -2.3676 -2.3676 -2.2289 -2.2289 -2.1428 -2.1428 -1.8897 -1.8897 -1.5921 -1.5921 -1.2440 -1.2440 -1.1592 -1.1592 -0.8749 -0.8749 -0.7571 -0.7571 -0.6246 -0.6246 -0.5556 -0.5556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0630-0.0000 ( 9580 PWs) bands (ev): -10.7029 -10.7029 -10.0718 -10.0718 -9.8016 -9.8016 -9.5037 -9.5037 -9.3806 -9.3806 -9.2725 -9.2725 -9.1130 -9.1130 -8.9873 -8.9873 -3.8507 -3.8507 -3.6710 -3.6710 -3.5463 -3.5463 -2.4925 -2.4925 -2.3076 -2.3076 -2.0671 -2.0671 -1.7549 -1.7549 -1.6076 -1.6076 -1.5037 -1.5037 -1.4267 -1.4267 -1.1525 -1.1525 -1.0088 -1.0088 -0.9204 -0.9204 -0.8224 -0.8224 -0.7448 -0.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3329 0.3329 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0630 0.2767 ( 9583 PWs) bands (ev): -10.5871 -10.5871 -9.9920 -9.9920 -9.7472 -9.7472 -9.4960 -9.4960 -9.4067 -9.4067 -9.3514 -9.3514 -9.2469 -9.2469 -9.0550 -9.0550 -3.8665 -3.8665 -3.6122 -3.6122 -3.5886 -3.5886 -2.8680 -2.8680 -2.4174 -2.4174 -2.1430 -2.1430 -1.8452 -1.8452 -1.7471 -1.7471 -1.4955 -1.4955 -1.3063 -1.3063 -0.9610 -0.9610 -0.9238 -0.9238 -0.8307 -0.8307 -0.7383 -0.7383 -0.6784 -0.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0147 0.0147 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0630 0.5534 ( 9566 PWs) bands (ev): -10.2615 -10.2615 -9.8059 -9.8059 -9.7862 -9.7862 -9.6359 -9.6359 -9.4978 -9.4978 -9.4667 -9.4667 -9.2988 -9.2988 -9.2020 -9.2020 -3.8380 -3.8380 -3.7106 -3.7106 -3.5568 -3.5568 -3.3080 -3.3080 -2.2609 -2.2609 -2.2285 -2.2285 -2.1164 -2.1164 -1.9145 -1.9145 -1.6682 -1.6682 -1.3949 -1.3949 -0.8391 -0.8391 -0.7497 -0.7497 -0.6237 -0.6237 -0.5820 -0.5819 -0.5093 -0.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3209-0.0000 ( 9576 PWs) bands (ev): -10.5714 -10.5714 -10.1080 -10.1080 -10.0915 -10.0915 -9.3460 -9.3460 -9.3456 -9.3456 -9.2337 -9.2337 -9.1460 -9.1460 -9.0054 -9.0054 -3.8599 -3.8599 -3.5846 -3.5846 -3.4453 -3.4453 -2.6528 -2.6528 -2.1035 -2.1035 -1.9930 -1.9930 -1.9492 -1.9492 -1.6052 -1.6052 -1.3696 -1.3696 -1.2839 -1.2839 -1.0569 -1.0569 -1.0294 -1.0294 -0.9616 -0.9616 -0.9167 -0.9167 -0.7299 -0.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9446 0.9446 0.6934 0.6934 0.0153 0.0153 0.0006 0.0006 0.0000 0.0000 k = 0.2500 0.3209 0.2767 ( 9580 PWs) bands (ev): -10.4622 -10.4622 -10.0236 -10.0236 -10.0089 -10.0089 -9.4161 -9.4161 -9.3503 -9.3503 -9.3060 -9.3060 -9.2163 -9.2163 -9.1215 -9.1215 -3.8725 -3.8725 -3.6034 -3.6034 -3.4580 -3.4580 -2.7764 -2.7764 -2.1683 -2.1683 -2.0722 -2.0722 -1.9648 -1.9648 -1.8418 -1.8418 -1.5843 -1.5843 -1.3252 -1.3252 -1.0139 -1.0139 -0.9581 -0.9581 -0.9310 -0.9310 -0.8850 -0.8850 -0.6416 -0.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4204 0.4204 0.0118 0.0118 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 k = 0.2500 0.3209 0.5534 ( 9578 PWs) bands (ev): -10.1591 -10.1591 -9.8020 -9.8020 -9.7894 -9.7894 -9.7454 -9.7454 -9.5067 -9.5067 -9.4939 -9.4939 -9.2627 -9.2627 -9.2363 -9.2363 -3.7288 -3.7288 -3.6263 -3.6263 -3.5185 -3.5185 -3.2304 -3.2304 -2.1975 -2.1975 -2.1659 -2.1659 -2.1371 -2.1371 -2.0238 -2.0238 -1.6451 -1.6451 -1.5735 -1.5735 -0.9248 -0.9248 -0.7223 -0.7223 -0.6457 -0.6457 -0.5821 -0.5820 -0.5727 -0.5727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4526 0.0000 ( 9585 PWs) bands (ev): -10.4602 -10.4602 -10.2555 -10.2555 -10.0019 -10.0019 -9.5561 -9.5561 -9.3450 -9.3450 -9.2221 -9.2221 -9.1130 -9.1130 -8.9158 -8.9158 -3.7604 -3.7604 -3.5486 -3.5486 -3.3788 -3.3788 -2.5929 -2.5929 -2.0821 -2.0821 -2.0291 -2.0291 -1.7994 -1.7994 -1.6224 -1.6224 -1.6080 -1.6080 -1.3960 -1.3960 -1.1988 -1.1988 -1.0509 -1.0509 -0.9896 -0.9896 -0.9274 -0.9274 -0.8193 -0.8193 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 0.9168 0.9168 0.1083 0.1083 0.0013 0.0013 0.0000 0.0000 k = 0.2500-0.4526 0.2767 ( 9578 PWs) bands (ev): -10.3582 -10.3582 -10.1596 -10.1596 -9.9222 -9.9222 -9.5203 -9.5203 -9.4150 -9.4150 -9.2913 -9.2913 -9.2351 -9.2351 -9.0333 -9.0333 -3.7327 -3.7327 -3.5998 -3.5998 -3.4159 -3.4159 -2.7550 -2.7550 -2.2712 -2.2712 -1.9765 -1.9765 -1.9099 -1.9099 -1.7012 -1.7012 -1.5250 -1.5250 -1.3466 -1.3466 -1.1538 -1.1538 -1.0674 -1.0674 -1.0081 -1.0081 -0.8351 -0.8351 -0.7141 -0.7141 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 0.9738 0.9738 0.3212 0.3212 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4526 0.5534 ( 9579 PWs) bands (ev): -10.0781 -10.0781 -9.9000 -9.9000 -9.7241 -9.7241 -9.6975 -9.6975 -9.5394 -9.5394 -9.4581 -9.4581 -9.3850 -9.3850 -9.2562 -9.2562 -3.6638 -3.6638 -3.5870 -3.5870 -3.4762 -3.4762 -3.1692 -3.1692 -2.1938 -2.1938 -2.1051 -2.1051 -2.0673 -2.0673 -1.8686 -1.8686 -1.5419 -1.5419 -1.3384 -1.3384 -1.1765 -1.1765 -0.9776 -0.9776 -0.8790 -0.8790 -0.7463 -0.7463 -0.6629 -0.6629 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 0.0479 0.0479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1948-0.0000 ( 9555 PWs) bands (ev): -10.6585 -10.6585 -10.0004 -10.0004 -9.8249 -9.8249 -9.7228 -9.7228 -9.3725 -9.3725 -9.2522 -9.2522 -9.1290 -9.1290 -8.8948 -8.8948 -3.7410 -3.7410 -3.6430 -3.6430 -3.5043 -3.5043 -2.2993 -2.2993 -2.2391 -2.2391 -2.0462 -2.0462 -1.9778 -1.9778 -1.7996 -1.7996 -1.5410 -1.5410 -1.4675 -1.4675 -1.0920 -1.0920 -0.9793 -0.9793 -0.9025 -0.9025 -0.7964 -0.7964 -0.7653 -0.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0539 0.0539 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1948 0.2767 ( 9573 PWs) bands (ev): -10.5445 -10.5445 -9.9264 -9.9264 -9.7624 -9.7624 -9.6711 -9.6711 -9.4300 -9.4300 -9.2943 -9.2943 -9.2879 -9.2879 -8.9955 -8.9955 -3.6767 -3.6767 -3.6422 -3.6422 -3.5763 -3.5763 -2.8510 -2.8510 -2.4544 -2.4544 -1.9831 -1.9831 -1.7659 -1.7659 -1.7487 -1.7487 -1.4935 -1.4935 -1.4156 -1.4156 -1.0480 -1.0480 -0.9114 -0.9114 -0.8739 -0.8739 -0.7439 -0.7439 -0.7427 -0.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8988 0.8988 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1948 0.5534 ( 9576 PWs) bands (ev): -10.2251 -10.2251 -9.7830 -9.7830 -9.7488 -9.7488 -9.6241 -9.6241 -9.5406 -9.5406 -9.4433 -9.4433 -9.3926 -9.3926 -9.2406 -9.2406 -3.7481 -3.7481 -3.6813 -3.6813 -3.5271 -3.5271 -3.2935 -3.2935 -2.2239 -2.2239 -2.0403 -2.0403 -1.9153 -1.9153 -1.8587 -1.8587 -1.5999 -1.5999 -1.5575 -1.5575 -1.0035 -1.0035 -0.8114 -0.8114 -0.8083 -0.8083 -0.7099 -0.7099 -0.6237 -0.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2524 0.2524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1261 0.0000 ( 9604 PWs) bands (ev): -10.5022 -10.5022 -10.3668 -10.3668 -9.8086 -9.8086 -9.4866 -9.4866 -9.3453 -9.3453 -9.2462 -9.2462 -9.0517 -9.0517 -9.0413 -9.0413 -3.8522 -3.8522 -3.5768 -3.5768 -3.4390 -3.4390 -2.7201 -2.7201 -2.2459 -2.2459 -1.7763 -1.7763 -1.7614 -1.7614 -1.6426 -1.6426 -1.4585 -1.4585 -1.3537 -1.3537 -1.1591 -1.1591 -1.0435 -1.0435 -0.9599 -0.9599 -0.9233 -0.9233 -0.7405 -0.7405 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 0.8643 0.8643 0.0135 0.0135 0.0009 0.0009 0.0000 0.0000 k =-0.5000-0.1261 0.2767 ( 9566 PWs) bands (ev): -10.3991 -10.3991 -10.2629 -10.2629 -9.7483 -9.7483 -9.4880 -9.4880 -9.3660 -9.3660 -9.3496 -9.3496 -9.1791 -9.1791 -9.1128 -9.1128 -3.8519 -3.8519 -3.6012 -3.6012 -3.4896 -3.4896 -2.7699 -2.7699 -2.3152 -2.3152 -2.0116 -2.0116 -1.8438 -1.8438 -1.7528 -1.7528 -1.5757 -1.5757 -1.3108 -1.3108 -1.1076 -1.1076 -1.0999 -1.0999 -0.9090 -0.9090 -0.7469 -0.7469 -0.7293 -0.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9975 0.9975 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1261 0.5534 ( 9566 PWs) bands (ev): -10.1145 -10.1145 -9.9764 -9.9764 -9.7300 -9.7300 -9.6310 -9.6310 -9.5495 -9.5495 -9.4761 -9.4761 -9.2891 -9.2891 -9.2284 -9.2284 -3.7719 -3.7719 -3.6258 -3.6258 -3.5202 -3.5202 -3.1376 -3.1376 -2.3676 -2.3676 -2.2289 -2.2289 -2.1428 -2.1428 -1.8897 -1.8897 -1.5921 -1.5921 -1.2440 -1.2440 -1.1592 -1.1592 -0.8749 -0.8749 -0.7571 -0.7571 -0.6246 -0.6246 -0.5556 -0.5556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1318 0.0000 ( 9585 PWs) bands (ev): -10.4602 -10.4602 -10.2555 -10.2555 -10.0019 -10.0019 -9.5561 -9.5561 -9.3450 -9.3450 -9.2221 -9.2221 -9.1130 -9.1130 -8.9158 -8.9158 -3.7604 -3.7604 -3.5486 -3.5486 -3.3788 -3.3788 -2.5929 -2.5929 -2.0821 -2.0821 -2.0291 -2.0291 -1.7994 -1.7994 -1.6224 -1.6224 -1.6080 -1.6080 -1.3960 -1.3960 -1.1988 -1.1988 -1.0509 -1.0509 -0.9896 -0.9896 -0.9274 -0.9274 -0.8193 -0.8193 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 0.9168 0.9168 0.1083 0.1083 0.0013 0.0013 0.0000 0.0000 k =-0.5000 0.1318 0.2767 ( 9578 PWs) bands (ev): -10.3582 -10.3582 -10.1596 -10.1596 -9.9222 -9.9222 -9.5203 -9.5203 -9.4150 -9.4150 -9.2913 -9.2913 -9.2351 -9.2351 -9.0333 -9.0333 -3.7327 -3.7327 -3.5998 -3.5998 -3.4159 -3.4159 -2.7550 -2.7550 -2.2712 -2.2712 -1.9765 -1.9765 -1.9099 -1.9099 -1.7012 -1.7012 -1.5250 -1.5250 -1.3466 -1.3466 -1.1538 -1.1538 -1.0674 -1.0674 -1.0081 -1.0081 -0.8351 -0.8351 -0.7141 -0.7141 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 0.9738 0.9738 0.3212 0.3212 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1318 0.5534 ( 9579 PWs) bands (ev): -10.0781 -10.0781 -9.9000 -9.9000 -9.7241 -9.7241 -9.6975 -9.6975 -9.5394 -9.5394 -9.4581 -9.4581 -9.3850 -9.3850 -9.2562 -9.2562 -3.6638 -3.6638 -3.5870 -3.5870 -3.4762 -3.4762 -3.1692 -3.1692 -2.1938 -2.1938 -2.1051 -2.1051 -2.0673 -2.0673 -1.8686 -1.8686 -1.5420 -1.5420 -1.3384 -1.3384 -1.1765 -1.1765 -0.9776 -0.9776 -0.8790 -0.8790 -0.7463 -0.7463 -0.6629 -0.6629 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 0.0479 0.0479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6417 0.0000 ( 9590 PWs) bands (ev): -10.3236 -10.3236 -10.2623 -10.2623 -10.0543 -10.0543 -9.7753 -9.7753 -9.3132 -9.3132 -9.1980 -9.1980 -9.0913 -9.0913 -8.8725 -8.8725 -3.6620 -3.6620 -3.5166 -3.5166 -3.3030 -3.3030 -2.3568 -2.3568 -2.2001 -2.2001 -2.0068 -2.0068 -1.8527 -1.8527 -1.8427 -1.8427 -1.6039 -1.6039 -1.4853 -1.4853 -1.1711 -1.1711 -1.1601 -1.1601 -1.0511 -1.0511 -0.7475 -0.7475 -0.7351 -0.7351 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 0.9176 0.9176 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6417 0.2767 ( 9562 PWs) bands (ev): -10.2325 -10.2325 -10.1664 -10.1664 -9.9615 -9.9615 -9.7164 -9.7164 -9.4122 -9.4122 -9.2470 -9.2470 -9.2188 -9.2188 -9.0090 -9.0090 -3.5949 -3.5949 -3.5862 -3.5862 -3.3426 -3.3426 -2.7309 -2.7309 -2.3036 -2.3036 -2.1032 -2.1032 -1.8492 -1.8492 -1.4803 -1.4803 -1.4534 -1.4534 -1.3555 -1.3555 -1.2350 -1.2350 -1.1420 -1.1420 -0.9469 -0.9469 -0.8973 -0.8973 -0.7793 -0.7793 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 0.9999 0.9999 0.0052 0.0052 0.0001 0.0001 0.0000 0.0000 k =-0.5000-0.6417 0.5534 ( 9610 PWs) bands (ev): -9.9880 -9.9880 -9.9061 -9.9061 -9.7160 -9.7160 -9.6694 -9.6694 -9.5642 -9.5642 -9.5202 -9.5202 -9.3835 -9.3835 -9.3340 -9.3340 -3.6251 -3.6251 -3.4897 -3.4897 -3.4050 -3.4050 -3.1493 -3.1493 -2.2442 -2.2442 -2.0909 -2.0909 -1.7886 -1.7886 -1.5431 -1.5431 -1.4759 -1.4759 -1.4625 -1.4625 -1.3596 -1.3596 -1.0964 -1.0964 -0.9671 -0.9671 -0.9197 -0.9197 -0.7323 -0.7323 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 0.9968 0.9968 0.0228 0.0228 0.0007 0.0007 0.0000 0.0000 the Fermi energy is -1.0183 ev ! total energy = -103.47301281 Ry Harris-Foulkes estimate = -103.47301281 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.69489061 Ry hartree contribution = 14.87967057 Ry xc contribution = -33.62606679 Ry ewald contribution = -73.03110964 Ry smearing contrib. (-TS) = -0.00061633 Ry convergence has been achieved in 23 iterations Writing output data file PH2C3.save init_run : 2.40s CPU 2.54s WALL ( 1 calls) electrons : 117.73s CPU 119.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.07s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 99.54s CPU 101.30s WALL ( 24 calls) sum_band : 16.59s CPU 16.82s WALL ( 24 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 24 calls) v_h : 0.02s CPU 0.01s WALL ( 24 calls) v_xc : 0.13s CPU 0.14s WALL ( 24 calls) newd : 1.30s CPU 1.31s WALL ( 24 calls) mix_rho : 0.12s CPU 0.12s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 1470 calls) cegterg : 96.44s CPU 97.64s WALL ( 720 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.92s WALL ( 720 calls) addusdens : 1.02s CPU 1.03s WALL ( 24 calls) Called by *egterg: h_psi : 64.03s CPU 65.27s WALL ( 3141 calls) s_psi : 2.86s CPU 2.94s WALL ( 3141 calls) g_psi : 0.08s CPU 0.09s WALL ( 2391 calls) cdiaghg : 23.55s CPU 23.58s WALL ( 3081 calls) cegterg:over : 2.71s CPU 2.61s WALL ( 2391 calls) cegterg:upda : 1.98s CPU 1.99s WALL ( 2391 calls) cegterg:last : 0.70s CPU 0.68s WALL ( 722 calls) cdiaghg:chol : 0.95s CPU 1.05s WALL ( 3081 calls) cdiaghg:inve : 0.24s CPU 0.29s WALL ( 3081 calls) cdiaghg:para : 1.38s CPU 1.33s WALL ( 6162 calls) Called by h_psi: h_psi:vloc : 58.35s CPU 59.38s WALL ( 3141 calls) h_psi:vnl : 5.60s CPU 5.79s WALL ( 3141 calls) add_vuspsi : 2.60s CPU 2.63s WALL ( 3141 calls) General routines calbec : 3.98s CPU 4.17s WALL ( 3861 calls) fft : 0.34s CPU 0.36s WALL ( 738 calls) ffts : 0.10s CPU 0.07s WALL ( 192 calls) fftw : 67.54s CPU 68.73s WALL ( 405840 calls) interpolate : 0.18s CPU 0.17s WALL ( 192 calls) Parallel routines fft_scatter : 43.27s CPU 44.33s WALL ( 406770 calls) PWSCF : 2m 4.33s CPU 2m 9.50s WALL This run was terminated on: 4:28:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=