Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:55: 1 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 51 28 8 3051 1287 204 Max 52 29 9 3056 1315 213 Sum 1841 1043 299 109909 46837 7423 bravais-lattice index = 14 lattice parameter (alat) = 8.4523 a.u. unit-cell volume = 1110.9623 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 8.452349 celldm(2)= 1.000000 celldm(3)= 1.853876 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.123060 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.123060 0.992399 0.000000 ) a(3) = ( 0.000000 0.000000 1.853876 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.124003 -0.000000 ) b(2) = ( 0.000000 1.007659 -0.000000 ) b(3) = ( 0.000000 0.000000 0.539410 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 4 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) Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 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 = 2 180 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 ) ( -0.9269381 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1798035), wk = 0.0185185 k( 3) = ( 0.0000000 0.1679432 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1679432 0.1798035), wk = 0.0370370 k( 5) = ( 0.0000000 0.3358863 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3358863 0.1798035), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5038295 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5038295 0.1798035), wk = 0.0185185 k( 9) = ( 0.1666667 0.0206672 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0206672 0.1798035), wk = 0.0370370 k( 11) = ( 0.1666667 0.1886103 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1886103 0.1798035), wk = 0.0370370 k( 13) = ( 0.1666667 0.3565535 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3565535 0.1798035), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4831624 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4831624 0.1798035), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3152192 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3152192 0.1798035), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1472760 0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1472760 0.1798035), wk = 0.0370370 k( 21) = ( 0.3333333 0.0413343 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0413343 0.1798035), wk = 0.0370370 k( 23) = ( 0.3333333 0.2092775 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.2092775 0.1798035), wk = 0.0370370 k( 25) = ( 0.3333333 0.3772207 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3772207 0.1798035), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4624952 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4624952 0.1798035), wk = 0.0370370 k( 29) = ( 0.3333333 -0.2945520 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2945520 0.1798035), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1266088 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1266088 0.1798035), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0620015 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0620015 0.1798035), wk = 0.0185185 k( 35) = ( -0.5000000 0.1059417 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1059417 0.1798035), wk = 0.0370370 k( 37) = ( -0.5000000 0.2738849 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.2738849 0.1798035), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5658310 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5658310 0.1798035), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 109909 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 46837 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 348, 48) NL pseudopotentials 0.38 Mb ( 174, 144) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3055) G-vector shells 0.01 Mb ( 1431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 348, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.21 Mb ( 144, 2, 48) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 39.99931, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 13.3 secs total energy = -134.05574693 Ry Harris-Foulkes estimate = -135.35043000 Ry estimated scf accuracy < 2.07740811 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 2.3 total cpu time spent up to now is 20.6 secs total energy = -134.47683002 Ry Harris-Foulkes estimate = -134.82657841 Ry estimated scf accuracy < 0.59414479 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 2.1 total cpu time spent up to now is 27.3 secs total energy = -134.62495192 Ry Harris-Foulkes estimate = -134.63666827 Ry estimated scf accuracy < 0.02652872 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 4.5 total cpu time spent up to now is 36.0 secs total energy = -134.63029107 Ry Harris-Foulkes estimate = -134.63058237 Ry estimated scf accuracy < 0.00084157 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 6.0 total cpu time spent up to now is 44.8 secs total energy = -134.63048495 Ry Harris-Foulkes estimate = -134.63051762 Ry estimated scf accuracy < 0.00008448 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.0 secs total energy = -134.63050367 Ry Harris-Foulkes estimate = -134.63050340 Ry estimated scf accuracy < 0.00000332 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 57.4 secs total energy = -134.63050449 Ry Harris-Foulkes estimate = -134.63050451 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 64.0 secs total energy = -134.63050455 Ry Harris-Foulkes estimate = -134.63050455 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 70.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5829 PWs) bands (ev): -19.5101 -19.5101 -19.4822 -19.4822 -13.9677 -13.9677 -13.9606 -13.9606 -8.9727 -8.9727 -8.7816 -8.7816 -8.7589 -8.7589 -8.7360 -8.7360 -7.5099 -7.5099 -7.4402 -7.4402 -4.3838 -4.3838 -4.1572 -4.1572 -2.9578 -2.9578 -2.8035 -2.8035 -2.6324 -2.6324 -2.3061 -2.3061 -1.2402 -1.2402 -0.9136 -0.9136 -0.8689 -0.8689 -0.4248 -0.4248 5.9317 5.9317 5.9457 5.9457 6.9371 6.9371 7.1489 7.1489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1798 ( 5850 PWs) bands (ev): -19.5032 -19.5032 -19.4892 -19.4892 -13.9663 -13.9663 -13.9628 -13.9628 -8.9047 -8.9047 -8.7869 -8.7869 -8.7743 -8.7743 -8.7644 -8.7644 -7.5077 -7.5077 -7.4739 -7.4739 -4.3463 -4.3463 -4.2409 -4.2409 -2.8880 -2.8880 -2.7295 -2.7295 -2.6359 -2.6359 -2.3999 -2.3999 -1.1507 -1.1507 -0.9776 -0.9776 -0.7550 -0.7550 -0.5288 -0.5288 5.6990 5.6990 5.7313 5.7313 7.3772 7.3772 7.4177 7.4177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1679-0.0000 ( 5833 PWs) bands (ev): -19.5031 -19.5031 -19.4766 -19.4766 -13.9868 -13.9868 -13.9604 -13.9603 -8.9653 -8.9631 -8.8038 -8.8008 -8.7707 -8.7685 -8.7320 -8.7287 -7.5004 -7.4984 -7.4316 -7.4315 -4.3765 -4.3709 -4.1311 -4.1271 -2.9732 -2.9721 -2.8950 -2.8703 -2.5969 -2.5769 -2.3194 -2.3184 -1.3324 -1.3279 -0.9800 -0.9692 -0.8839 -0.8783 -0.4890 -0.4790 6.0088 6.0099 6.2963 6.2999 6.8464 6.8512 7.1215 7.1273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1679 0.1798 ( 5850 PWs) bands (ev): -19.4965 -19.4965 -19.4832 -19.4832 -13.9807 -13.9806 -13.9674 -13.9674 -8.9013 -8.8982 -8.8092 -8.8017 -8.7779 -8.7741 -8.7696 -8.7626 -7.4984 -7.4969 -7.4644 -7.4639 -4.3352 -4.3304 -4.2194 -4.2158 -2.9061 -2.9038 -2.8090 -2.7896 -2.6098 -2.5922 -2.4159 -2.4131 -1.2499 -1.2424 -1.0715 -1.0594 -0.7593 -0.7529 -0.5627 -0.5535 5.8203 5.8218 5.9618 5.9635 7.2773 7.2799 7.4848 7.4854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3359-0.0000 ( 5844 PWs) bands (ev): -19.4889 -19.4889 -19.4652 -19.4652 -14.0155 -14.0155 -13.9701 -13.9701 -8.9431 -8.9399 -8.8324 -8.8303 -8.7992 -8.7955 -8.7288 -8.7268 -7.4869 -7.4849 -7.4077 -7.4076 -4.3412 -4.3359 -4.0762 -4.0704 -3.0461 -3.0354 -2.9859 -2.9758 -2.5712 -2.5583 -2.3419 -2.3401 -1.4627 -1.4584 -1.1281 -1.1151 -0.8630 -0.8613 -0.6299 -0.6170 6.2673 6.2681 6.5338 6.5378 7.0097 7.0155 7.3220 7.3256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3359 0.1798 ( 5849 PWs) bands (ev): -19.4830 -19.4830 -19.4712 -19.4712 -14.0047 -14.0047 -13.9820 -13.9820 -8.8884 -8.8837 -8.8311 -8.8261 -8.8041 -8.7981 -8.7646 -8.7605 -7.4826 -7.4811 -7.4418 -7.4413 -4.2983 -4.2935 -4.1715 -4.1669 -2.9629 -2.9568 -2.9029 -2.8891 -2.5910 -2.5778 -2.4450 -2.4398 -1.4062 -1.3927 -1.2460 -1.2261 -0.7539 -0.7499 -0.6374 -0.6272 6.1268 6.1281 6.3635 6.3655 7.2276 7.2316 7.6462 7.6480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5038 0.0000 ( 5834 PWs) bands (ev): -19.4816 -19.4816 -19.4595 -19.4595 -14.0290 -14.0290 -13.9762 -13.9762 -8.9253 -8.9253 -8.8387 -8.8387 -8.8195 -8.8195 -8.7286 -8.7286 -7.4828 -7.4828 -7.3926 -7.3926 -4.3121 -4.3121 -4.0452 -4.0452 -3.0922 -3.0922 -3.0183 -3.0183 -2.5761 -2.5761 -2.3494 -2.3494 -1.5009 -1.5009 -1.1977 -1.1977 -0.7878 -0.7878 -0.7566 -0.7566 6.4050 6.4050 6.4713 6.4713 7.1613 7.1613 7.7420 7.7420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5038 0.1798 ( 5866 PWs) bands (ev): -19.4762 -19.4762 -19.4651 -19.4651 -14.0163 -14.0163 -13.9900 -13.9900 -8.8764 -8.8762 -8.8304 -8.8304 -8.8234 -8.8233 -8.7624 -8.7623 -7.4760 -7.4756 -7.4291 -7.4288 -4.2717 -4.2716 -4.1437 -4.1434 -3.0021 -2.9986 -2.9367 -2.9335 -2.5938 -2.5874 -2.4585 -2.4526 -1.4678 -1.4483 -1.3326 -1.3080 -0.7303 -0.7208 -0.7040 -0.6890 6.3749 6.3765 6.4663 6.4704 7.3095 7.3095 7.8045 7.8093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0207-0.0000 ( 5833 PWs) bands (ev): -19.5031 -19.5031 -19.4766 -19.4766 -13.9868 -13.9868 -13.9604 -13.9603 -8.9653 -8.9631 -8.8038 -8.8008 -8.7707 -8.7685 -8.7320 -8.7287 -7.5004 -7.4984 -7.4316 -7.4315 -4.3765 -4.3709 -4.1311 -4.1271 -2.9732 -2.9721 -2.8950 -2.8703 -2.5969 -2.5769 -2.3194 -2.3184 -1.3324 -1.3279 -0.9800 -0.9692 -0.8839 -0.8783 -0.4890 -0.4790 6.0088 6.0099 6.2963 6.2999 6.8464 6.8512 7.1215 7.1273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0207 0.1798 ( 5850 PWs) bands (ev): -19.4965 -19.4965 -19.4832 -19.4832 -13.9807 -13.9806 -13.9674 -13.9674 -8.9013 -8.8982 -8.8092 -8.8017 -8.7779 -8.7741 -8.7696 -8.7626 -7.4984 -7.4969 -7.4644 -7.4639 -4.3352 -4.3304 -4.2194 -4.2158 -2.9061 -2.9038 -2.8090 -2.7896 -2.6098 -2.5922 -2.4159 -2.4131 -1.2499 -1.2424 -1.0715 -1.0594 -0.7593 -0.7529 -0.5627 -0.5535 5.8203 5.8218 5.9618 5.9635 7.2773 7.2799 7.4848 7.4854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1886-0.0000 ( 5842 PWs) bands (ev): -19.4952 -19.4952 -19.4704 -19.4704 -14.0091 -14.0091 -13.9643 -13.9643 -8.9438 -8.9433 -8.8426 -8.8425 -8.8072 -8.8071 -8.7309 -8.7306 -7.4661 -7.4637 -7.3745 -7.3745 -4.3649 -4.3600 -4.0595 -4.0551 -3.0099 -3.0097 -2.8366 -2.8167 -2.6544 -2.6523 -2.3125 -2.3095 -1.5222 -1.5129 -1.0754 -1.0699 -1.0011 -0.9932 -0.4154 -0.4149 5.9378 5.9400 6.4112 6.4173 6.8689 6.8761 7.2309 7.2450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1886 0.1798 ( 5857 PWs) bands (ev): -19.4891 -19.4890 -19.4767 -19.4766 -13.9985 -13.9985 -13.9761 -13.9761 -8.8816 -8.8811 -8.8340 -8.8338 -8.8161 -8.8159 -8.7734 -8.7731 -7.4585 -7.4566 -7.4120 -7.4114 -4.3138 -4.3094 -4.1689 -4.1651 -2.9363 -2.9363 -2.7645 -2.7625 -2.6617 -2.6512 -2.4126 -2.4101 -1.4001 -1.3924 -1.1716 -1.1692 -0.8372 -0.8362 -0.5478 -0.5475 5.8485 5.8507 6.0693 6.0698 7.2529 7.2566 7.7547 7.7575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3566-0.0000 ( 5859 PWs) bands (ev): -19.4824 -19.4824 -19.4601 -19.4601 -14.0210 -14.0210 -13.9687 -13.9687 -8.9245 -8.9221 -8.8815 -8.8808 -8.8479 -8.8464 -8.7275 -8.7270 -7.4854 -7.4844 -7.3869 -7.3867 -4.3122 -4.3120 -4.0149 -4.0129 -3.0582 -3.0527 -2.8775 -2.8564 -2.6330 -2.6227 -2.3411 -2.3360 -1.5983 -1.5874 -1.1723 -1.1629 -1.0820 -1.0668 -0.4724 -0.4698 5.9683 5.9702 6.5408 6.5452 7.3394 7.3477 7.4638 7.4743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3566 0.1798 ( 5857 PWs) bands (ev): -19.4769 -19.4769 -19.4657 -19.4657 -14.0085 -14.0085 -13.9823 -13.9823 -8.8885 -8.8863 -8.8633 -8.8591 -8.8508 -8.8450 -8.7628 -8.7620 -7.4759 -7.4751 -7.4250 -7.4248 -4.2627 -4.2626 -4.1204 -4.1196 -2.9782 -2.9744 -2.8277 -2.8187 -2.6370 -2.6269 -2.4354 -2.4326 -1.4936 -1.4821 -1.2764 -1.2646 -0.8954 -0.8935 -0.5988 -0.5954 6.0610 6.0628 6.3675 6.3686 7.2787 7.2798 7.7627 7.7672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4832 0.0000 ( 5852 PWs) bands (ev): -19.4776 -19.4776 -19.4560 -19.4560 -14.0127 -14.0127 -13.9668 -13.9668 -8.9251 -8.9237 -8.8822 -8.8782 -8.8511 -8.8461 -8.7264 -8.7260 -7.5327 -7.5318 -7.4594 -7.4592 -4.2879 -4.2822 -4.0370 -4.0337 -3.1099 -3.0931 -2.8880 -2.8758 -2.5807 -2.5785 -2.3762 -2.3719 -1.4711 -1.4645 -1.2061 -1.1851 -1.0410 -1.0140 -0.5877 -0.5865 6.1126 6.1141 6.8318 6.8323 7.3648 7.3721 7.7082 7.7146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4832 0.1798 ( 5865 PWs) bands (ev): -19.4722 -19.4722 -19.4614 -19.4614 -14.0018 -14.0017 -13.9788 -13.9788 -8.8957 -8.8946 -8.8729 -8.8683 -8.8379 -8.8330 -8.7588 -8.7580 -7.5295 -7.5288 -7.4912 -7.4908 -4.2452 -4.2402 -4.1229 -4.1192 -3.0094 -2.9971 -2.8645 -2.8622 -2.5909 -2.5860 -2.4627 -2.4564 -1.4337 -1.4136 -1.2967 -1.2720 -0.8681 -0.8598 -0.6545 -0.6487 6.1800 6.1805 6.5957 6.5983 7.4195 7.4233 7.8231 7.8242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3152 0.0000 ( 5861 PWs) bands (ev): -19.4856 -19.4856 -19.4622 -19.4622 -13.9895 -13.9895 -13.9630 -13.9629 -8.9418 -8.9370 -8.8587 -8.8563 -8.8069 -8.8014 -8.7257 -8.7235 -7.5619 -7.5600 -7.5210 -7.5205 -4.2898 -4.2826 -4.1215 -4.1160 -3.0894 -3.0631 -2.8923 -2.8885 -2.5170 -2.5045 -2.3962 -2.3944 -1.3042 -1.3029 -1.1274 -1.0959 -0.8850 -0.8540 -0.6986 -0.6918 6.4239 6.4247 6.8428 6.8532 7.0124 7.0170 7.6651 7.6675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3152 0.1798 ( 5848 PWs) bands (ev): -19.4797 -19.4797 -19.4680 -19.4680 -13.9833 -13.9833 -13.9700 -13.9700 -8.8932 -8.8866 -8.8557 -8.8513 -8.8084 -8.8011 -8.7599 -8.7558 -7.5665 -7.5652 -7.5456 -7.5452 -4.2614 -4.2555 -4.1798 -4.1753 -2.9774 -2.9574 -2.8697 -2.8663 -2.5463 -2.5344 -2.4788 -2.4715 -1.3012 -1.2782 -1.2227 -1.1935 -0.7583 -0.7431 -0.6811 -0.6689 6.2179 6.2189 6.5394 6.5422 7.3189 7.3253 7.6944 7.6960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1473 0.0000 ( 5828 PWs) bands (ev): -19.4983 -19.4983 -19.4724 -19.4724 -13.9704 -13.9704 -13.9659 -13.9659 -8.9636 -8.9598 -8.8173 -8.8131 -8.7685 -8.7643 -8.7263 -8.7220 -7.5500 -7.5499 -7.5034 -7.5034 -4.3239 -4.3211 -4.1732 -4.1678 -3.0037 -2.9748 -2.9236 -2.9227 -2.5198 -2.4977 -2.3661 -2.3648 -1.2430 -1.2395 -0.9979 -0.9732 -0.7892 -0.7801 -0.6753 -0.6512 6.4063 6.4089 6.4827 6.4877 6.7569 6.7630 7.3387 7.3389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1473 0.1798 ( 5856 PWs) bands (ev): -19.4919 -19.4919 -19.4790 -19.4790 -13.9697 -13.9697 -13.9675 -13.9675 -8.9038 -8.8987 -8.8251 -8.8178 -8.7733 -8.7679 -8.7586 -8.7511 -7.5533 -7.5532 -7.5311 -7.5310 -4.2998 -4.2970 -4.2303 -4.2265 -2.8971 -2.8821 -2.8731 -2.8683 -2.5518 -2.5334 -2.4522 -2.4506 -1.2126 -1.2056 -1.0933 -1.0781 -0.7073 -0.6965 -0.6364 -0.6206 6.0765 6.0776 6.2223 6.2247 7.2569 7.2616 7.2755 7.2758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0413-0.0000 ( 5844 PWs) bands (ev): -19.4889 -19.4889 -19.4652 -19.4652 -14.0155 -14.0155 -13.9701 -13.9701 -8.9431 -8.9399 -8.8324 -8.8303 -8.7992 -8.7955 -8.7288 -8.7268 -7.4869 -7.4849 -7.4077 -7.4076 -4.3412 -4.3359 -4.0762 -4.0704 -3.0461 -3.0354 -2.9859 -2.9758 -2.5712 -2.5583 -2.3419 -2.3401 -1.4627 -1.4584 -1.1281 -1.1151 -0.8630 -0.8613 -0.6299 -0.6170 6.2673 6.2681 6.5338 6.5378 7.0097 7.0155 7.3220 7.3256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0413 0.1798 ( 5849 PWs) bands (ev): -19.4830 -19.4830 -19.4712 -19.4712 -14.0047 -14.0047 -13.9820 -13.9820 -8.8884 -8.8837 -8.8311 -8.8261 -8.8041 -8.7981 -8.7646 -8.7605 -7.4826 -7.4811 -7.4418 -7.4413 -4.2983 -4.2935 -4.1715 -4.1669 -2.9629 -2.9568 -2.9029 -2.8891 -2.5910 -2.5778 -2.4450 -2.4398 -1.4062 -1.3927 -1.2460 -1.2261 -0.7539 -0.7499 -0.6374 -0.6272 6.1268 6.1281 6.3635 6.3655 7.2276 7.2316 7.6462 7.6480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2093-0.0000 ( 5859 PWs) bands (ev): -19.4824 -19.4824 -19.4601 -19.4601 -14.0210 -14.0210 -13.9687 -13.9687 -8.9245 -8.9221 -8.8815 -8.8808 -8.8479 -8.8464 -8.7275 -8.7270 -7.4854 -7.4844 -7.3869 -7.3867 -4.3122 -4.3120 -4.0149 -4.0129 -3.0582 -3.0527 -2.8775 -2.8564 -2.6330 -2.6227 -2.3411 -2.3360 -1.5983 -1.5874 -1.1723 -1.1629 -1.0820 -1.0668 -0.4724 -0.4698 5.9683 5.9702 6.5408 6.5452 7.3394 7.3477 7.4638 7.4743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2093 0.1798 ( 5857 PWs) bands (ev): -19.4769 -19.4769 -19.4657 -19.4657 -14.0085 -14.0085 -13.9823 -13.9823 -8.8885 -8.8863 -8.8633 -8.8591 -8.8508 -8.8450 -8.7628 -8.7620 -7.4759 -7.4751 -7.4250 -7.4248 -4.2627 -4.2626 -4.1204 -4.1196 -2.9782 -2.9744 -2.8277 -2.8187 -2.6370 -2.6269 -2.4354 -2.4326 -1.4936 -1.4821 -1.2764 -1.2646 -0.8954 -0.8935 -0.5988 -0.5954 6.0610 6.0628 6.3675 6.3686 7.2787 7.2798 7.7627 7.7673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3772-0.0000 ( 5890 PWs) bands (ev): -19.4727 -19.4727 -19.4519 -19.4519 -14.0034 -14.0034 -13.9574 -13.9574 -8.9644 -8.9644 -8.9092 -8.9090 -8.8872 -8.8870 -8.7244 -8.7241 -7.5569 -7.5566 -7.4774 -7.4772 -4.2653 -4.2598 -3.9853 -3.9832 -3.0460 -3.0456 -2.7215 -2.7097 -2.6564 -2.6526 -2.3916 -2.3848 -1.5649 -1.5532 -1.2762 -1.2674 -1.1590 -1.1487 -0.4495 -0.4491 5.8312 5.8323 6.8053 6.8077 7.3940 7.4062 8.0111 8.0284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3772 0.1798 ( 5873 PWs) bands (ev): -19.4675 -19.4675 -19.4571 -19.4571 -13.9924 -13.9924 -13.9695 -13.9694 -8.9505 -8.9505 -8.9226 -8.9226 -8.8375 -8.8372 -8.7545 -8.7541 -7.5516 -7.5514 -7.5103 -7.5102 -4.2127 -4.2077 -4.0757 -4.0723 -2.9724 -2.9721 -2.7861 -2.7857 -2.6159 -2.6128 -2.4575 -2.4540 -1.4492 -1.4405 -1.2461 -1.2421 -1.0356 -1.0333 -0.6347 -0.6345 5.9873 5.9876 6.5328 6.5333 7.3153 7.3182 7.7963 7.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4625 0.0000 ( 5873 PWs) bands (ev): -19.4693 -19.4693 -19.4488 -19.4488 -13.9775 -13.9775 -13.9500 -13.9500 -8.9844 -8.9842 -8.9319 -8.9276 -8.8776 -8.8733 -8.7229 -8.7227 -7.6263 -7.6252 -7.5881 -7.5878 -4.2103 -4.2030 -4.0300 -4.0287 -3.0657 -3.0529 -2.7085 -2.6998 -2.5831 -2.5794 -2.4558 -2.4510 -1.3685 -1.3532 -1.3180 -1.2988 -1.1352 -1.1228 -0.5092 -0.5056 6.0708 6.0723 7.0722 7.0757 7.2347 7.2394 8.0014 8.0029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4625 0.1798 ( 5857 PWs) bands (ev): -19.4642 -19.4642 -19.4539 -19.4539 -13.9710 -13.9710 -13.9573 -13.9573 -8.9699 -8.9695 -8.9423 -8.9406 -8.8307 -8.8290 -8.7517 -8.7512 -7.6311 -7.6303 -7.6108 -7.6106 -4.1726 -4.1667 -4.0821 -4.0793 -2.9841 -2.9740 -2.7961 -2.7937 -2.5746 -2.5713 -2.5004 -2.4944 -1.3197 -1.3004 -1.2168 -1.1908 -1.0394 -1.0284 -0.6766 -0.6718 6.0919 6.0930 6.6255 6.6269 7.4024 7.4061 8.0117 8.0155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2946 0.0000 ( 5850 PWs) bands (ev): -19.4757 -19.4757 -19.4539 -19.4539 -13.9632 -13.9632 -13.9600 -13.9600 -8.9328 -8.9318 -8.9295 -8.9219 -8.8570 -8.8490 -8.7232 -8.7223 -7.6226 -7.6224 -7.6166 -7.6166 -4.1592 -4.1568 -4.1530 -4.1516 -3.0926 -3.0693 -2.7730 -2.7686 -2.4957 -2.4863 -2.4860 -2.4759 -1.2437 -1.2242 -1.1978 -1.1835 -1.0967 -1.0619 -0.5924 -0.5843 6.4094 6.4140 7.0501 7.0534 7.2777 7.2843 7.7132 7.7139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2946 0.1798 ( 5859 PWs) bands (ev): -19.4703 -19.4703 -19.4594 -19.4594 -13.9628 -13.9628 -13.9612 -13.9611 -8.9223 -8.9206 -8.9116 -8.9055 -8.8332 -8.8269 -8.7552 -8.7534 -7.6350 -7.6349 -7.6328 -7.6327 -4.1645 -4.1618 -4.1589 -4.1580 -2.9926 -2.9740 -2.8188 -2.8137 -2.5360 -2.5343 -2.5171 -2.5057 -1.2538 -1.2451 -1.2037 -1.2032 -0.9016 -0.8879 -0.6768 -0.6677 6.2478 6.2489 6.6548 6.6572 7.5507 7.5517 7.7944 7.8028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1266-0.0000 ( 5861 PWs) bands (ev): -19.4856 -19.4856 -19.4622 -19.4622 -13.9895 -13.9895 -13.9630 -13.9629 -8.9418 -8.9370 -8.8587 -8.8563 -8.8069 -8.8014 -8.7257 -8.7235 -7.5619 -7.5600 -7.5210 -7.5205 -4.2898 -4.2826 -4.1215 -4.1160 -3.0894 -3.0631 -2.8923 -2.8885 -2.5170 -2.5045 -2.3962 -2.3944 -1.3042 -1.3029 -1.1274 -1.0959 -0.8850 -0.8540 -0.6986 -0.6918 6.4239 6.4247 6.8428 6.8532 7.0124 7.0170 7.6651 7.6675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1266 0.1798 ( 5848 PWs) bands (ev): -19.4797 -19.4797 -19.4680 -19.4680 -13.9833 -13.9833 -13.9700 -13.9700 -8.8932 -8.8866 -8.8557 -8.8513 -8.8084 -8.8011 -8.7599 -8.7558 -7.5665 -7.5652 -7.5456 -7.5452 -4.2614 -4.2555 -4.1798 -4.1753 -2.9774 -2.9574 -2.8697 -2.8663 -2.5463 -2.5344 -2.4788 -2.4715 -1.3012 -1.2782 -1.2227 -1.1935 -0.7583 -0.7431 -0.6811 -0.6689 6.2179 6.2189 6.5394 6.5422 7.3189 7.3253 7.6944 7.6960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0620 0.0000 ( 5834 PWs) bands (ev): -19.4816 -19.4816 -19.4595 -19.4595 -14.0290 -14.0290 -13.9762 -13.9762 -8.9253 -8.9253 -8.8387 -8.8387 -8.8195 -8.8195 -8.7286 -8.7286 -7.4828 -7.4828 -7.3926 -7.3926 -4.3121 -4.3121 -4.0452 -4.0452 -3.0922 -3.0922 -3.0183 -3.0183 -2.5761 -2.5761 -2.3494 -2.3494 -1.5009 -1.5009 -1.1977 -1.1977 -0.7878 -0.7878 -0.7566 -0.7566 6.4050 6.4050 6.4713 6.4713 7.1613 7.1613 7.7420 7.7420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0620 0.1798 ( 5866 PWs) bands (ev): -19.4762 -19.4762 -19.4651 -19.4651 -14.0163 -14.0163 -13.9900 -13.9900 -8.8764 -8.8762 -8.8304 -8.8304 -8.8234 -8.8233 -8.7624 -8.7623 -7.4760 -7.4756 -7.4291 -7.4288 -4.2717 -4.2716 -4.1437 -4.1434 -3.0021 -2.9986 -2.9367 -2.9335 -2.5938 -2.5874 -2.4585 -2.4526 -1.4678 -1.4483 -1.3326 -1.3080 -0.7303 -0.7208 -0.7040 -0.6890 6.3749 6.3765 6.4663 6.4704 7.3095 7.3095 7.8045 7.8093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1059 0.0000 ( 5852 PWs) bands (ev): -19.4776 -19.4776 -19.4560 -19.4560 -14.0127 -14.0127 -13.9668 -13.9668 -8.9251 -8.9237 -8.8822 -8.8782 -8.8511 -8.8461 -8.7264 -8.7260 -7.5327 -7.5318 -7.4594 -7.4592 -4.2879 -4.2822 -4.0370 -4.0337 -3.1099 -3.0931 -2.8880 -2.8758 -2.5807 -2.5785 -2.3762 -2.3719 -1.4711 -1.4645 -1.2061 -1.1851 -1.0410 -1.0140 -0.5877 -0.5865 6.1126 6.1141 6.8318 6.8323 7.3648 7.3721 7.7082 7.7146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1059 0.1798 ( 5865 PWs) bands (ev): -19.4722 -19.4722 -19.4614 -19.4614 -14.0018 -14.0017 -13.9788 -13.9788 -8.8957 -8.8946 -8.8729 -8.8683 -8.8379 -8.8330 -8.7588 -8.7580 -7.5295 -7.5288 -7.4912 -7.4908 -4.2452 -4.2402 -4.1229 -4.1192 -3.0094 -2.9971 -2.8645 -2.8622 -2.5909 -2.5860 -2.4627 -2.4564 -1.4337 -1.4136 -1.2967 -1.2720 -0.8681 -0.8598 -0.6545 -0.6487 6.1800 6.1805 6.5957 6.5983 7.4195 7.4233 7.8231 7.8242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2739 0.0000 ( 5873 PWs) bands (ev): -19.4693 -19.4693 -19.4488 -19.4488 -13.9775 -13.9775 -13.9500 -13.9500 -8.9844 -8.9842 -8.9319 -8.9276 -8.8776 -8.8733 -8.7229 -8.7227 -7.6263 -7.6252 -7.5881 -7.5878 -4.2103 -4.2030 -4.0300 -4.0287 -3.0657 -3.0529 -2.7085 -2.6998 -2.5831 -2.5794 -2.4558 -2.4510 -1.3685 -1.3532 -1.3180 -1.2988 -1.1352 -1.1228 -0.5092 -0.5056 6.0708 6.0723 7.0722 7.0757 7.2347 7.2394 8.0015 8.0028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2739 0.1798 ( 5857 PWs) bands (ev): -19.4642 -19.4642 -19.4539 -19.4539 -13.9710 -13.9710 -13.9573 -13.9573 -8.9699 -8.9695 -8.9423 -8.9406 -8.8307 -8.8290 -8.7517 -8.7512 -7.6311 -7.6303 -7.6108 -7.6106 -4.1726 -4.1667 -4.0821 -4.0793 -2.9841 -2.9740 -2.7961 -2.7937 -2.5746 -2.5713 -2.5004 -2.4944 -1.3197 -1.3004 -1.2168 -1.1908 -1.0394 -1.0284 -0.6766 -0.6718 6.0919 6.0930 6.6255 6.6269 7.4024 7.4061 8.0117 8.0155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5658 0.0000 ( 5870 PWs) bands (ev): -19.4651 -19.4651 -19.4451 -19.4451 -13.9548 -13.9548 -13.9464 -13.9464 -9.0255 -9.0255 -8.9603 -8.9603 -8.8705 -8.8705 -8.7217 -8.7217 -7.6667 -7.6667 -7.6534 -7.6534 -4.1419 -4.1419 -4.0456 -4.0456 -3.0315 -3.0315 -2.6456 -2.6456 -2.5602 -2.5602 -2.5229 -2.5229 -1.4113 -1.4113 -1.2173 -1.2173 -1.1769 -1.1769 -0.4911 -0.4911 6.2041 6.2041 6.9408 6.9408 7.1963 7.1963 7.6886 7.6887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5658 0.1798 ( 5848 PWs) bands (ev): -19.4601 -19.4601 -19.4501 -19.4501 -13.9530 -13.9530 -13.9489 -13.9489 -9.0093 -9.0093 -8.9766 -8.9766 -8.8237 -8.8237 -8.7486 -8.7486 -7.6774 -7.6774 -7.6701 -7.6701 -4.1187 -4.1187 -4.0686 -4.0686 -2.9626 -2.9626 -2.7800 -2.7800 -2.5601 -2.5601 -2.5388 -2.5388 -1.1956 -1.1956 -1.1747 -1.1747 -1.1282 -1.1282 -0.6984 -0.6984 6.1283 6.1283 6.6295 6.6295 7.4071 7.4071 7.7094 7.7094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.1573 ev ! total energy = -134.63050456 Ry Harris-Foulkes estimate = -134.63050456 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -65.04574892 Ry hartree contribution = 45.14063064 Ry xc contribution = -47.30655451 Ry ewald contribution = -67.41883177 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BH5NCl.save init_run : 5.89s CPU 3.18s WALL ( 1 calls) electrons : 126.24s CPU 65.96s WALL ( 1 calls) Called by init_run: wfcinit : 4.73s CPU 2.47s WALL ( 1 calls) potinit : 0.23s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 105.71s CPU 54.93s WALL ( 9 calls) sum_band : 18.31s CPU 9.69s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.10s CPU 0.06s WALL ( 10 calls) newd : 2.05s CPU 1.25s WALL ( 10 calls) mix_rho : 0.10s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.25s WALL ( 760 calls) cegterg : 102.16s CPU 53.12s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.18s CPU 1.64s WALL ( 360 calls) addusdens : 0.97s CPU 0.67s WALL ( 9 calls) Called by *egterg: h_psi : 68.70s CPU 35.95s WALL ( 1467 calls) s_psi : 4.01s CPU 2.02s WALL ( 1467 calls) g_psi : 0.12s CPU 0.07s WALL ( 1067 calls) cdiaghg : 23.20s CPU 11.94s WALL ( 1427 calls) cegterg:over : 3.70s CPU 1.88s WALL ( 1067 calls) cegterg:upda : 2.80s CPU 1.43s WALL ( 1067 calls) cegterg:last : 1.01s CPU 0.51s WALL ( 360 calls) cdiaghg:chol : 1.37s CPU 0.67s WALL ( 1427 calls) cdiaghg:inve : 0.70s CPU 0.38s WALL ( 1427 calls) cdiaghg:para : 1.19s CPU 0.63s WALL ( 2854 calls) Called by h_psi: h_psi:vloc : 59.24s CPU 31.09s WALL ( 1467 calls) h_psi:vnl : 9.23s CPU 4.76s WALL ( 1467 calls) add_vuspsi : 4.96s CPU 2.55s WALL ( 1467 calls) General routines calbec : 5.61s CPU 2.91s WALL ( 1827 calls) fft : 0.36s CPU 0.19s WALL ( 294 calls) ffts : 0.06s CPU 0.03s WALL ( 76 calls) fftw : 67.06s CPU 35.21s WALL ( 237992 calls) interpolate : 0.11s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 25.46s CPU 13.30s WALL ( 238362 calls) PWSCF : 2m16.10s CPU 1m13.97s WALL This run was terminated on: 14:56:15 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=