Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:57:31 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 27 15 4 2006 839 127 Max 28 16 5 2012 861 137 Sum 1967 1105 317 144635 61073 9375 bravais-lattice index = 14 lattice parameter (alat) = 6.9854 a.u. unit-cell volume = 1449.2993 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 6.985372 celldm(2)= 1.548221 celldm(3)= 2.771270 celldm(4)= 0.133796 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.548221 0.000000 ) a(3) = ( 0.000000 0.370785 2.746353 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.645902 -0.087203 ) b(3) = ( 0.000000 0.000000 0.364119 ) 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 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) ( -0.1853923 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3731767 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1213731), wk = 0.0333333 k( 3) = ( 0.0000000 0.1614756 -0.0218008), wk = 0.0333333 k( 4) = ( 0.0000000 0.1614756 0.0995723), wk = 0.0333333 k( 5) = ( 0.0000000 0.1614756 -0.1431739), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3229512 0.0436016), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3229512 0.1649747), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.1213731), wk = 0.0666667 k( 10) = ( 0.2000000 0.1614756 -0.0218008), wk = 0.0666667 k( 11) = ( 0.2000000 0.1614756 0.0995723), wk = 0.0666667 k( 12) = ( 0.2000000 0.1614756 -0.1431739), wk = 0.0666667 k( 13) = ( 0.2000000 -0.3229512 0.0436016), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3229512 0.1649747), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.1213731), wk = 0.0666667 k( 17) = ( 0.4000000 0.1614756 -0.0218008), wk = 0.0666667 k( 18) = ( 0.4000000 0.1614756 0.0995723), wk = 0.0666667 k( 19) = ( 0.4000000 0.1614756 -0.1431739), wk = 0.0666667 k( 20) = ( 0.4000000 -0.3229512 0.0436016), wk = 0.0333333 k( 21) = ( 0.4000000 -0.3229512 0.1649747), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 144635 G-vectors FFT dimensions: ( 45, 64, 120) Smooth grid: 61073 G-vectors FFT dimensions: ( 32, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 230, 82) NL pseudopotentials 0.36 Mb ( 115, 208) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2010) G-vector shells 0.01 Mb ( 1955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 230, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.52 Mb ( 208, 2, 82) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 67.99957, renormalised to 68.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.4 secs total energy = -228.02976089 Ry Harris-Foulkes estimate = -229.59037751 Ry estimated scf accuracy < 2.52531446 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 2.3 total cpu time spent up to now is 23.7 secs total energy = -228.31566817 Ry Harris-Foulkes estimate = -228.88398122 Ry estimated scf accuracy < 0.95994561 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 3.4 total cpu time spent up to now is 33.3 secs total energy = -228.53049977 Ry Harris-Foulkes estimate = -228.74528302 Ry estimated scf accuracy < 0.51634250 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -228.62569682 Ry Harris-Foulkes estimate = -228.64661890 Ry estimated scf accuracy < 0.04776515 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-05, avg # of iterations = 4.1 total cpu time spent up to now is 50.8 secs total energy = -228.63649890 Ry Harris-Foulkes estimate = -228.63868270 Ry estimated scf accuracy < 0.00499576 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-06, avg # of iterations = 4.0 total cpu time spent up to now is 60.8 secs total energy = -228.63749067 Ry Harris-Foulkes estimate = -228.63754637 Ry estimated scf accuracy < 0.00013414 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.4 total cpu time spent up to now is 70.0 secs total energy = -228.63752234 Ry Harris-Foulkes estimate = -228.63753487 Ry estimated scf accuracy < 0.00002580 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 79.5 secs total energy = -228.63752850 Ry Harris-Foulkes estimate = -228.63753025 Ry estimated scf accuracy < 0.00000378 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 87.7 secs total energy = -228.63752940 Ry Harris-Foulkes estimate = -228.63752963 Ry estimated scf accuracy < 0.00000053 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-10, avg # of iterations = 3.0 total cpu time spent up to now is 96.7 secs total energy = -228.63752951 Ry Harris-Foulkes estimate = -228.63752954 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7657 PWs) bands (ev): -19.6035 -19.6035 -19.5432 -19.5432 -16.4858 -16.4858 -16.3501 -16.3501 -15.9074 -15.9074 -15.8474 -15.8474 -12.9905 -12.9905 -12.9579 -12.9579 -10.4886 -10.4886 -10.4750 -10.4750 -9.3964 -9.3964 -9.1824 -9.1824 -8.7856 -8.7856 -8.6931 -8.6931 -5.8792 -5.8792 -5.8206 -5.8206 -5.3521 -5.3521 -5.2334 -5.2334 -4.5484 -4.5484 -4.4882 -4.4882 -4.1377 -4.1377 -4.1110 -4.1110 -2.4991 -2.4991 -2.3664 -2.3664 -2.2633 -2.2633 -2.1572 -2.1572 -2.0518 -2.0518 -1.9047 -1.9047 -0.7458 -0.7458 -0.6047 -0.6047 -0.4519 -0.4519 -0.1401 -0.1401 0.3628 0.3628 0.3881 0.3881 4.8697 4.8697 5.0628 5.0628 5.6381 5.6381 5.9627 5.9627 6.2281 6.2281 6.3169 6.3169 7.0077 7.0077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1214 ( 7650 PWs) bands (ev): -19.5888 -19.5888 -19.5587 -19.5587 -16.4491 -16.4491 -16.3810 -16.3810 -15.8959 -15.8959 -15.8663 -15.8663 -12.9827 -12.9826 -12.9663 -12.9663 -10.4761 -10.4760 -10.4703 -10.4702 -9.3393 -9.3392 -9.2272 -9.2271 -8.7815 -8.7814 -8.7400 -8.7399 -5.8609 -5.8609 -5.8311 -5.8311 -5.3177 -5.3175 -5.2578 -5.2576 -4.5348 -4.5348 -4.5049 -4.5049 -4.1323 -4.1323 -4.1189 -4.1189 -2.4572 -2.4570 -2.3923 -2.3919 -2.2435 -2.2426 -2.1884 -2.1875 -2.0183 -2.0177 -1.9447 -1.9443 -0.6010 -0.6009 -0.5676 -0.5674 -0.4869 -0.4867 -0.2934 -0.2929 0.3670 0.3670 0.3783 0.3784 4.9148 4.9150 5.0111 5.0115 5.7214 5.7215 5.8856 5.8858 6.2437 6.2438 6.2894 6.2895 7.1521 7.1522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1615-0.0218 ( 7663 PWs) bands (ev): -19.5999 -19.5999 -19.5418 -19.5418 -16.4466 -16.4466 -16.3687 -16.3687 -15.9534 -15.9533 -15.8348 -15.8347 -12.9978 -12.9977 -12.9962 -12.9962 -10.5219 -10.5219 -10.4437 -10.4436 -9.3902 -9.3902 -9.1212 -9.1211 -8.7200 -8.7199 -8.6464 -8.6463 -5.8800 -5.8798 -5.8426 -5.8422 -5.3247 -5.3242 -5.2281 -5.2279 -4.6695 -4.6695 -4.6166 -4.6165 -4.1471 -4.1470 -4.1267 -4.1267 -2.4408 -2.4403 -2.3895 -2.3888 -2.1886 -2.1877 -2.1830 -2.1817 -1.9925 -1.9915 -1.9190 -1.9189 -0.7840 -0.7836 -0.5585 -0.5583 -0.4319 -0.4317 -0.1628 -0.1628 0.3784 0.3785 0.4132 0.4132 4.9122 4.9123 4.9980 4.9982 5.6963 5.6965 5.9279 5.9284 6.1069 6.1078 6.2808 6.2816 7.2625 7.2625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1615 0.0996 ( 7631 PWs) bands (ev): -19.5866 -19.5866 -19.5558 -19.5558 -16.4457 -16.4457 -16.3594 -16.3594 -15.9056 -15.9056 -15.8950 -15.8950 -13.0084 -13.0084 -12.9849 -12.9849 -10.4845 -10.4844 -10.4668 -10.4667 -9.3156 -9.3155 -9.1926 -9.1923 -8.7162 -8.7162 -8.6813 -8.6811 -5.8878 -5.8875 -5.8282 -5.8279 -5.2945 -5.2938 -5.2499 -5.2497 -4.6702 -4.6700 -4.6075 -4.6075 -4.1447 -4.1447 -4.1318 -4.1318 -2.4718 -2.4710 -2.3649 -2.3642 -2.2201 -2.2192 -2.1501 -2.1497 -1.9998 -1.9993 -1.9163 -1.9160 -0.6244 -0.6233 -0.5336 -0.5331 -0.4525 -0.4519 -0.3332 -0.3326 0.3936 0.3937 0.3953 0.3953 4.8831 4.8833 5.0295 5.0296 5.6677 5.6678 5.9464 5.9471 6.1376 6.1385 6.2683 6.2691 7.3527 7.3528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1615-0.1432 ( 7654 PWs) bands (ev): -19.5849 -19.5849 -19.5577 -19.5577 -16.4066 -16.4066 -16.3979 -16.3979 -15.9545 -15.9545 -15.8463 -15.8463 -13.0094 -13.0094 -12.9844 -12.9843 -10.5221 -10.5220 -10.4276 -10.4275 -9.3306 -9.3304 -9.1760 -9.1759 -8.7150 -8.7148 -8.6850 -8.6850 -5.9059 -5.9057 -5.8097 -5.8094 -5.2987 -5.2985 -5.2457 -5.2451 -4.6978 -4.6976 -4.5821 -4.5821 -4.1423 -4.1423 -4.1350 -4.1350 -2.4392 -2.4390 -2.3840 -2.3838 -2.2283 -2.2281 -2.1528 -2.1522 -1.9602 -1.9600 -1.9514 -1.9506 -0.6509 -0.6507 -0.5242 -0.5238 -0.4656 -0.4653 -0.3080 -0.3078 0.3791 0.3791 0.4111 0.4112 4.9245 4.9248 4.9839 4.9841 5.7698 5.7701 5.8245 5.8250 6.1940 6.1948 6.2275 6.2284 7.4038 7.4038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3230 0.0436 ( 7652 PWs) bands (ev): -19.5963 -19.5963 -19.5405 -19.5405 -16.3984 -16.3984 -16.3863 -16.3863 -16.0082 -16.0082 -15.8230 -15.8230 -13.0362 -13.0362 -13.0014 -13.0014 -10.5557 -10.5557 -10.4125 -10.4125 -9.3845 -9.3845 -9.0736 -9.0736 -8.6501 -8.6501 -8.5808 -8.5808 -5.9376 -5.9376 -5.8117 -5.8117 -5.3022 -5.3022 -5.2309 -5.2309 -4.8398 -4.8398 -4.6755 -4.6755 -4.1520 -4.1520 -4.1387 -4.1387 -2.4201 -2.4201 -2.3793 -2.3793 -2.2150 -2.2150 -2.1243 -2.1243 -1.9337 -1.9337 -1.9291 -1.9291 -0.8179 -0.8179 -0.5078 -0.5078 -0.4106 -0.4106 -0.1890 -0.1890 0.3916 0.3916 0.4368 0.4368 4.9366 4.9366 4.9554 4.9554 5.7235 5.7235 5.8667 5.8667 6.0242 6.0242 6.2994 6.2994 7.6320 7.6320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3230 0.1650 ( 7674 PWs) bands (ev): -19.5827 -19.5827 -19.5548 -19.5548 -16.3930 -16.3930 -16.3873 -16.3873 -15.9656 -15.9656 -15.8727 -15.8727 -13.0274 -13.0274 -13.0100 -13.0100 -10.5126 -10.5126 -10.4415 -10.4415 -9.3102 -9.3101 -9.1520 -9.1518 -8.6434 -8.6433 -8.6119 -8.6118 -5.9014 -5.9014 -5.8389 -5.8389 -5.2818 -5.2815 -5.2463 -5.2459 -4.7966 -4.7964 -4.7151 -4.7149 -4.1488 -4.1488 -4.1421 -4.1421 -2.4156 -2.4145 -2.3946 -2.3937 -2.1880 -2.1871 -2.1430 -2.1421 -1.9337 -1.9335 -1.9324 -1.9321 -0.6684 -0.6676 -0.4855 -0.4852 -0.4324 -0.4321 -0.3497 -0.3496 0.4026 0.4026 0.4250 0.4250 4.9414 4.9414 4.9506 4.9506 5.7378 5.7378 5.7918 5.7920 6.1389 6.1393 6.2588 6.2590 7.7022 7.7024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 7651 PWs) bands (ev): -19.5735 -19.5735 -19.5149 -19.5149 -16.4453 -16.4453 -16.3237 -16.3237 -15.9051 -15.9051 -15.8276 -15.8276 -12.9904 -12.9904 -12.9480 -12.9480 -10.4818 -10.4818 -10.4655 -10.4655 -9.3797 -9.3797 -9.1623 -9.1622 -8.7721 -8.7721 -8.6708 -8.6707 -5.8830 -5.8829 -5.8319 -5.8318 -5.3328 -5.3326 -5.2392 -5.2389 -4.6544 -4.6537 -4.5766 -4.5761 -4.4793 -4.4790 -4.4169 -4.4164 -2.6151 -2.6108 -2.4993 -2.4976 -2.3131 -2.3100 -2.2387 -2.2370 -2.0832 -2.0822 -1.9362 -1.9352 -0.8013 -0.7982 -0.6969 -0.6937 -0.6238 -0.6233 -0.1191 -0.1182 0.4048 0.4051 0.4397 0.4400 4.9561 4.9563 5.1039 5.1044 5.5844 5.5854 5.9687 5.9698 6.0899 6.0914 6.2089 6.2093 7.5411 7.5413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1214 ( 7653 PWs) bands (ev): -19.5592 -19.5592 -19.5300 -19.5300 -16.4119 -16.4119 -16.3509 -16.3508 -15.8896 -15.8895 -15.8511 -15.8511 -12.9801 -12.9801 -12.9590 -12.9589 -10.4687 -10.4686 -10.4615 -10.4614 -9.3232 -9.3231 -9.2099 -9.2098 -8.7640 -8.7639 -8.7172 -8.7171 -5.8668 -5.8666 -5.8409 -5.8408 -5.3037 -5.3036 -5.2565 -5.2563 -4.6369 -4.6362 -4.5981 -4.5975 -4.4670 -4.4665 -4.4347 -4.4342 -2.5765 -2.5727 -2.5176 -2.5152 -2.3034 -2.3000 -2.2625 -2.2599 -2.0476 -2.0466 -1.9737 -1.9727 -0.7501 -0.7484 -0.6667 -0.6659 -0.5616 -0.5596 -0.2717 -0.2705 0.4116 0.4118 0.4289 0.4292 4.9918 4.9920 5.0660 5.0664 5.6642 5.6648 5.8448 5.8456 6.1423 6.1437 6.1965 6.1972 7.6683 7.6686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1615-0.0218 ( 7638 PWs) bands (ev): -19.5703 -19.5703 -19.5137 -19.5137 -16.4103 -16.4103 -16.3396 -16.3396 -15.9443 -15.9443 -15.8164 -15.8164 -13.0009 -13.0009 -12.9809 -12.9808 -10.5113 -10.5112 -10.4399 -10.4399 -9.3756 -9.3756 -9.1106 -9.1105 -8.7188 -8.7187 -8.6275 -8.6274 -5.8878 -5.8876 -5.8394 -5.8391 -5.3171 -5.3166 -5.2359 -5.2355 -4.6936 -4.6934 -4.6422 -4.6412 -4.5457 -4.5455 -4.4558 -4.4552 -2.5586 -2.5554 -2.5180 -2.5149 -2.2733 -2.2698 -2.2645 -2.2619 -2.0242 -2.0230 -1.9559 -1.9543 -0.7824 -0.7793 -0.7106 -0.7076 -0.5799 -0.5793 -0.1407 -0.1399 0.4210 0.4212 0.4662 0.4666 4.9800 4.9803 5.0459 5.0463 5.5885 5.5896 5.8936 5.8947 6.0529 6.0543 6.1585 6.1593 7.6865 7.6868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1615 0.0996 ( 7648 PWs) bands (ev): -19.5573 -19.5573 -19.5274 -19.5274 -16.4094 -16.4094 -16.3318 -16.3318 -15.8980 -15.8980 -15.8738 -15.8738 -13.0049 -13.0049 -12.9765 -12.9765 -10.4754 -10.4753 -10.4616 -10.4615 -9.3028 -9.3027 -9.1818 -9.1816 -8.7104 -8.7102 -8.6647 -8.6645 -5.8858 -5.8856 -5.8348 -5.8345 -5.2913 -5.2907 -5.2499 -5.2497 -4.7131 -4.7125 -4.6137 -4.6131 -4.5512 -4.5510 -4.4614 -4.4608 -2.5901 -2.5861 -2.4846 -2.4826 -2.2913 -2.2880 -2.2415 -2.2395 -2.0421 -2.0407 -1.9446 -1.9438 -0.7032 -0.7017 -0.6575 -0.6559 -0.5636 -0.5619 -0.3010 -0.2999 0.4230 0.4233 0.4627 0.4629 4.9577 4.9580 5.0736 5.0739 5.5907 5.5920 5.8704 5.8721 6.0645 6.0659 6.1685 6.1695 7.7731 7.7734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1615-0.1432 ( 7642 PWs) bands (ev): -19.5558 -19.5558 -19.5290 -19.5290 -16.3743 -16.3743 -16.3656 -16.3656 -15.9398 -15.9398 -15.8329 -15.8329 -13.0009 -13.0009 -12.9809 -12.9809 -10.5094 -10.5093 -10.4259 -10.4258 -9.3177 -9.3175 -9.1653 -9.1652 -8.7162 -8.7161 -8.6613 -8.6613 -5.9049 -5.9047 -5.8160 -5.8157 -5.2931 -5.2928 -5.2488 -5.2484 -4.7172 -4.7168 -4.6186 -4.6177 -4.5354 -4.5351 -4.4686 -4.4680 -2.5840 -2.5799 -2.4795 -2.4778 -2.2973 -2.2947 -2.2529 -2.2503 -2.0067 -2.0046 -1.9699 -1.9695 -0.7195 -0.7167 -0.6635 -0.6618 -0.5575 -0.5556 -0.2883 -0.2875 0.4162 0.4164 0.4698 0.4700 4.9896 4.9899 5.0401 5.0403 5.5832 5.5841 5.8942 5.8954 6.0589 6.0600 6.1585 6.1593 7.7907 7.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3230 0.0436 ( 7632 PWs) bands (ev): -19.5672 -19.5672 -19.5124 -19.5124 -16.3683 -16.3682 -16.3548 -16.3548 -15.9910 -15.9910 -15.8057 -15.8057 -13.0254 -13.0254 -12.9982 -12.9981 -10.5413 -10.5412 -10.4144 -10.4144 -9.3714 -9.3713 -9.0684 -9.0683 -8.6588 -8.6588 -8.5761 -8.5760 -5.9317 -5.9315 -5.8110 -5.8109 -5.3042 -5.3037 -5.2385 -5.2384 -4.8063 -4.8061 -4.6845 -4.6837 -4.5332 -4.5329 -4.5002 -4.4999 -2.5911 -2.5870 -2.4582 -2.4570 -2.2906 -2.2888 -2.2385 -2.2359 -1.9907 -1.9892 -1.9484 -1.9475 -0.7949 -0.7938 -0.6655 -0.6642 -0.5545 -0.5541 -0.1684 -0.1678 0.4330 0.4331 0.4955 0.4959 4.9913 4.9916 5.0026 5.0031 5.6426 5.6437 5.7461 5.7477 6.0073 6.0088 6.1537 6.1540 7.8835 7.8842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3230 0.1650 ( 7627 PWs) bands (ev): -19.5538 -19.5538 -19.5265 -19.5265 -16.3628 -16.3628 -16.3564 -16.3564 -15.9479 -15.9479 -15.8550 -15.8550 -13.0186 -13.0185 -13.0049 -13.0049 -10.5023 -10.5023 -10.4394 -10.4393 -9.2991 -9.2989 -9.1450 -9.1448 -8.6483 -8.6482 -8.6097 -8.6096 -5.8971 -5.8969 -5.8371 -5.8370 -5.2825 -5.2821 -5.2494 -5.2491 -4.7752 -4.7748 -4.7140 -4.7134 -4.5296 -4.5293 -4.5123 -4.5120 -2.5592 -2.5556 -2.4940 -2.4917 -2.2683 -2.2655 -2.2440 -2.2411 -1.9852 -1.9838 -1.9630 -1.9619 -0.6785 -0.6762 -0.6242 -0.6227 -0.5702 -0.5696 -0.3254 -0.3246 0.4485 0.4486 0.4798 0.4801 4.9958 4.9959 5.0016 5.0019 5.6593 5.6600 5.7160 5.7169 6.0526 6.0536 6.1265 6.1269 7.9252 7.9255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7631 PWs) bands (ev): -19.5240 -19.5240 -19.4683 -19.4683 -16.3754 -16.3753 -16.2795 -16.2795 -15.9040 -15.9040 -15.7970 -15.7970 -12.9910 -12.9910 -12.9368 -12.9368 -10.4714 -10.4714 -10.4511 -10.4510 -9.3513 -9.3513 -9.1262 -9.1262 -8.7466 -8.7466 -8.6310 -8.6310 -5.8836 -5.8835 -5.8599 -5.8597 -5.3184 -5.3178 -5.2624 -5.2617 -5.0812 -5.0811 -5.0676 -5.0671 -4.5737 -4.5736 -4.5094 -4.5094 -2.9356 -2.9342 -2.8388 -2.8384 -2.3247 -2.3234 -2.2341 -2.2340 -2.0529 -2.0528 -1.9456 -1.9453 -1.0803 -1.0798 -0.9051 -0.9048 -0.6716 -0.6710 -0.0890 -0.0886 0.3618 0.3621 0.4150 0.4153 4.9283 4.9284 5.1227 5.1227 5.4849 5.4855 5.9461 5.9463 6.0085 6.0096 6.2217 6.2219 7.9754 7.9756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1214 ( 7628 PWs) bands (ev): -19.5104 -19.5104 -19.4826 -19.4826 -16.3482 -16.3482 -16.3003 -16.3003 -15.8813 -15.8813 -15.8278 -15.8278 -12.9779 -12.9778 -12.9508 -12.9507 -10.4573 -10.4572 -10.4481 -10.4479 -9.2954 -9.2954 -9.1794 -9.1793 -8.7314 -8.7313 -8.6768 -8.6767 -5.8746 -5.8745 -5.8627 -5.8626 -5.2875 -5.2871 -5.2572 -5.2568 -5.0919 -5.0918 -5.0873 -5.0869 -4.5614 -4.5611 -4.5290 -4.5288 -2.9005 -2.8995 -2.8508 -2.8501 -2.3117 -2.3107 -2.2641 -2.2637 -2.0244 -2.0243 -1.9707 -1.9705 -1.0357 -1.0352 -0.9485 -0.9480 -0.5312 -0.5305 -0.2406 -0.2400 0.3728 0.3729 0.3996 0.3997 4.9817 4.9819 5.0810 5.0813 5.5466 5.5473 5.7350 5.7359 6.1555 6.1565 6.2205 6.2210 8.0726 8.0729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1615-0.0218 ( 7610 PWs) bands (ev): -19.5216 -19.5216 -19.4673 -19.4673 -16.3488 -16.3488 -16.2910 -16.2910 -15.9316 -15.9316 -15.7872 -15.7872 -13.0004 -13.0004 -12.9673 -12.9673 -10.4942 -10.4941 -10.4353 -10.4353 -9.3508 -9.3508 -9.0897 -9.0897 -8.7071 -8.7070 -8.6017 -8.6016 -5.8952 -5.8952 -5.8406 -5.8405 -5.3145 -5.3136 -5.2773 -5.2765 -5.0944 -5.0941 -5.0276 -5.0274 -4.6457 -4.6455 -4.5722 -4.5720 -2.8695 -2.8684 -2.8569 -2.8561 -2.3038 -2.3030 -2.2733 -2.2726 -2.0273 -2.0269 -1.9846 -1.9839 -0.9902 -0.9899 -0.8833 -0.8822 -0.6764 -0.6754 -0.1124 -0.1120 0.3878 0.3881 0.4317 0.4321 4.9409 4.9414 5.0587 5.0589 5.4307 5.4313 5.8128 5.8133 6.0554 6.0569 6.0956 6.0967 8.0582 8.0584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1615 0.0996 ( 7615 PWs) bands (ev): -19.5089 -19.5089 -19.4806 -19.4806 -16.3473 -16.3473 -16.2863 -16.2863 -15.8842 -15.8842 -15.8430 -15.8430 -13.0014 -13.0013 -12.9663 -12.9663 -10.4609 -10.4608 -10.4545 -10.4544 -9.2806 -9.2806 -9.1613 -9.1612 -8.6874 -8.6873 -8.6456 -8.6455 -5.8767 -5.8767 -5.8520 -5.8519 -5.2838 -5.2831 -5.2643 -5.2638 -5.0991 -5.0989 -5.0709 -5.0703 -4.6558 -4.6556 -4.5550 -4.5549 -2.8983 -2.8970 -2.8267 -2.8264 -2.3334 -2.3323 -2.2322 -2.2320 -2.0261 -2.0256 -1.9802 -1.9799 -0.9524 -0.9517 -0.9203 -0.9192 -0.5532 -0.5528 -0.2603 -0.2596 0.3624 0.3626 0.4524 0.4526 4.9280 4.9284 5.0805 5.0806 5.5382 5.5397 5.6561 5.6576 6.0649 6.0660 6.1318 6.1327 8.2296 8.2301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1615-0.1432 ( 7623 PWs) bands (ev): -19.5078 -19.5078 -19.4818 -19.4818 -16.3183 -16.3183 -16.3133 -16.3132 -15.9167 -15.9167 -15.8122 -15.8122 -12.9879 -12.9879 -12.9803 -12.9803 -10.4885 -10.4884 -10.4250 -10.4249 -9.2946 -9.2945 -9.1465 -9.1464 -8.6995 -8.6994 -8.6355 -8.6354 -5.9020 -5.9018 -5.8299 -5.8297 -5.2899 -5.2895 -5.2629 -5.2626 -5.1001 -5.0997 -5.0572 -5.0571 -4.6527 -4.6526 -4.5616 -4.5614 -2.9010 -2.8996 -2.8243 -2.8241 -2.3502 -2.3492 -2.2202 -2.2198 -2.0205 -2.0197 -1.9827 -1.9822 -0.9829 -0.9827 -0.8983 -0.8973 -0.5387 -0.5376 -0.2633 -0.2630 0.3767 0.3769 0.4357 0.4359 4.9960 4.9962 5.0274 5.0276 5.4201 5.4207 5.7719 5.7722 6.0796 6.0808 6.1136 6.1144 8.0387 8.0391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3230 0.0436 ( 7614 PWs) bands (ev): -19.5192 -19.5192 -19.4662 -19.4662 -16.3182 -16.3182 -16.3019 -16.3019 -15.9635 -15.9635 -15.7779 -15.7779 -13.0114 -13.0114 -12.9954 -12.9954 -10.5172 -10.5172 -10.4199 -10.4199 -9.3502 -9.3501 -9.0580 -9.0579 -8.6650 -8.6650 -8.5678 -8.5677 -5.9211 -5.9210 -5.8136 -5.8136 -5.3194 -5.3183 -5.2891 -5.2881 -5.1059 -5.1056 -5.0056 -5.0054 -4.6917 -4.6916 -4.6113 -4.6112 -2.9131 -2.9116 -2.8101 -2.8100 -2.3585 -2.3574 -2.2065 -2.2060 -2.0881 -2.0872 -1.9326 -1.9322 -0.8999 -0.8994 -0.8420 -0.8417 -0.7106 -0.7104 -0.1432 -0.1430 0.4123 0.4127 0.4503 0.4510 4.9641 4.9644 4.9923 4.9925 5.4386 5.4390 5.7191 5.7207 5.8840 5.8855 6.1047 6.1050 8.2633 8.2638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3230 0.1650 ( 7602 PWs) bands (ev): -19.5062 -19.5062 -19.4798 -19.4798 -16.3127 -16.3127 -16.3048 -16.3048 -15.9196 -15.9196 -15.8266 -15.8266 -13.0074 -13.0074 -12.9994 -12.9994 -10.4857 -10.4856 -10.4376 -10.4375 -9.2807 -9.2806 -9.1324 -9.1323 -8.6499 -8.6498 -8.6037 -8.6036 -5.8889 -5.8888 -5.8351 -5.8350 -5.2925 -5.2919 -5.2718 -5.2713 -5.1095 -5.1091 -5.0541 -5.0539 -4.6719 -4.6716 -4.6315 -4.6313 -2.8770 -2.8758 -2.8225 -2.8220 -2.3255 -2.3245 -2.2462 -2.2458 -2.0518 -2.0510 -1.9710 -1.9704 -0.8818 -0.8814 -0.8465 -0.8463 -0.5853 -0.5849 -0.2953 -0.2949 0.4204 0.4206 0.4394 0.4398 4.9750 4.9754 4.9906 4.9910 5.5041 5.5045 5.6504 5.6511 5.9333 5.9341 6.0467 6.0470 8.2413 8.2418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3106 ev ! total energy = -228.63752953 Ry Harris-Foulkes estimate = -228.63752953 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.16269204 Ry hartree contribution = 104.11975333 Ry xc contribution = -76.28215818 Ry ewald contribution = -96.31243264 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H3C4N3.save init_run : 8.49s CPU 4.44s WALL ( 1 calls) electrons : 174.65s CPU 99.24s WALL ( 1 calls) Called by init_run: wfcinit : 7.65s CPU 3.93s WALL ( 1 calls) potinit : 0.34s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 151.68s CPU 87.23s WALL ( 11 calls) sum_band : 22.06s CPU 11.49s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.08s WALL ( 12 calls) newd : 0.42s CPU 0.23s WALL ( 12 calls) mix_rho : 0.15s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.12s WALL ( 483 calls) cegterg : 150.06s CPU 86.40s WALL ( 231 calls) Called by sum_band: sum_band:bec : 1.01s CPU 0.52s WALL ( 231 calls) addusdens : 0.20s CPU 0.12s WALL ( 11 calls) Called by *egterg: h_psi : 105.42s CPU 57.45s WALL ( 867 calls) s_psi : 3.89s CPU 2.10s WALL ( 867 calls) g_psi : 0.09s CPU 0.05s WALL ( 615 calls) cdiaghg : 35.26s CPU 23.15s WALL ( 846 calls) cegterg:over : 5.24s CPU 3.07s WALL ( 615 calls) cegterg:upda : 3.12s CPU 1.74s WALL ( 615 calls) cegterg:last : 0.70s CPU 0.61s WALL ( 231 calls) cdiaghg:chol : 1.37s CPU 0.84s WALL ( 846 calls) cdiaghg:inve : 0.82s CPU 0.56s WALL ( 846 calls) cdiaghg:para : 2.18s CPU 1.48s WALL ( 1692 calls) Called by h_psi: h_psi:vloc : 95.83s CPU 52.24s WALL ( 867 calls) h_psi:vnl : 9.49s CPU 5.15s WALL ( 867 calls) add_vuspsi : 4.53s CPU 2.45s WALL ( 867 calls) General routines calbec : 6.86s CPU 3.65s WALL ( 1098 calls) fft : 0.53s CPU 0.28s WALL ( 356 calls) ffts : 0.09s CPU 0.05s WALL ( 92 calls) fftw : 110.40s CPU 59.80s WALL ( 250308 calls) interpolate : 0.20s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 92.09s CPU 49.92s WALL ( 250756 calls) PWSCF : 3m 8.71s CPU 1m50.33s WALL This run was terminated on: 22:59:22 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=