Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:56 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 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 115 113 30 6341 6133 856 Max 116 114 31 6348 6156 861 Sum 4169 4093 1103 228413 221185 30913 bravais-lattice index = 14 lattice parameter (alat) = 11.6192 a.u. unit-cell volume = 2287.8157 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 80.0000 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)= 11.619169 celldm(2)= 1.189783 celldm(3)= 1.225824 celldm(4)= 0.000000 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 1.189783 0.000000 ) a(3) = ( 0.000000 0.000000 1.225824 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.840489 -0.000000 ) b(3) = ( 0.000000 0.000000 0.815778 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 Mn 15.00 54.93800 Mn( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2719260), wk = 0.0555556 k( 3) = ( 0.0000000 0.2801631 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2801631 0.2719260), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2719260), wk = 0.1111111 k( 7) = ( 0.2500000 0.2801631 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.2801631 0.2719260), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2719260), wk = 0.0555556 k( 11) = ( -0.5000000 0.2801631 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2801631 0.2719260), wk = 0.1111111 k( 13) = ( -0.2500000 0.2801631 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.2801631 -0.2719260), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 Dense grid: 228413 G-vectors FFT dimensions: ( 72, 80, 81) Smooth grid: 221185 G-vectors FFT dimensions: ( 72, 80, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.48 Mb ( 1562, 146) NL pseudopotentials 4.15 Mb ( 781, 348) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 6344) G-vector shells 0.02 Mb ( 3146) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.92 Mb ( 1562, 584) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 1.55 Mb ( 348, 2, 146) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 121.99854, renormalised to 122.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 32.5 secs total energy = -751.04492425 Ry Harris-Foulkes estimate = -755.33554195 Ry estimated scf accuracy < 5.73681986 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.4 total cpu time spent up to now is 57.9 secs total energy = -747.43153394 Ry Harris-Foulkes estimate = -762.09137442 Ry estimated scf accuracy < 54.73652003 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 total cpu time spent up to now is 80.1 secs total energy = -752.85620094 Ry Harris-Foulkes estimate = -754.54047906 Ry estimated scf accuracy < 6.78844008 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.9 total cpu time spent up to now is 98.3 secs total energy = -753.74687120 Ry Harris-Foulkes estimate = -753.99312691 Ry estimated scf accuracy < 0.73540443 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 3.3 total cpu time spent up to now is 117.0 secs total energy = -753.35166716 Ry Harris-Foulkes estimate = -754.68652402 Ry estimated scf accuracy < 29.33250386 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 2.9 total cpu time spent up to now is 134.3 secs total energy = -753.86382931 Ry Harris-Foulkes estimate = -753.89183561 Ry estimated scf accuracy < 0.57301237 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 150.8 secs total energy = -753.87351809 Ry Harris-Foulkes estimate = -753.88539272 Ry estimated scf accuracy < 0.06589238 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 2.1 total cpu time spent up to now is 167.7 secs total energy = -753.87680038 Ry Harris-Foulkes estimate = -753.88113364 Ry estimated scf accuracy < 0.01825445 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 7.5 total cpu time spent up to now is 189.1 secs total energy = -753.87773863 Ry Harris-Foulkes estimate = -753.88103638 Ry estimated scf accuracy < 0.05816759 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.9 total cpu time spent up to now is 205.5 secs total energy = -753.87918725 Ry Harris-Foulkes estimate = -753.88021926 Ry estimated scf accuracy < 0.01987129 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 221.3 secs total energy = -753.87944767 Ry Harris-Foulkes estimate = -753.87973345 Ry estimated scf accuracy < 0.00131446 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.7 total cpu time spent up to now is 239.3 secs total energy = -753.87954995 Ry Harris-Foulkes estimate = -753.87968833 Ry estimated scf accuracy < 0.00446763 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 2.3 total cpu time spent up to now is 256.4 secs total energy = -753.87954298 Ry Harris-Foulkes estimate = -753.87968579 Ry estimated scf accuracy < 0.00066767 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 2.2 total cpu time spent up to now is 273.4 secs total energy = -753.87960897 Ry Harris-Foulkes estimate = -753.87964188 Ry estimated scf accuracy < 0.00039814 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 1.3 total cpu time spent up to now is 289.3 secs total energy = -753.87962086 Ry Harris-Foulkes estimate = -753.87962548 Ry estimated scf accuracy < 0.00013714 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 305.1 secs total energy = -753.87962304 Ry Harris-Foulkes estimate = -753.87962537 Ry estimated scf accuracy < 0.00005730 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 320.9 secs total energy = -753.87962428 Ry Harris-Foulkes estimate = -753.87962458 Ry estimated scf accuracy < 0.00001048 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-09, avg # of iterations = 1.1 total cpu time spent up to now is 336.7 secs total energy = -753.87962441 Ry Harris-Foulkes estimate = -753.87962446 Ry estimated scf accuracy < 0.00000049 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-10, avg # of iterations = 3.1 total cpu time spent up to now is 354.2 secs total energy = -753.87962445 Ry Harris-Foulkes estimate = -753.87962445 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 2.9 total cpu time spent up to now is 372.7 secs total energy = -753.87962445 Ry Harris-Foulkes estimate = -753.87962445 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 1.9 total cpu time spent up to now is 389.2 secs total energy = -753.87962445 Ry Harris-Foulkes estimate = -753.87962445 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 total cpu time spent up to now is 404.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27679 PWs) bands (ev): -75.8676 -75.8676 -75.8663 -75.8663 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -18.0009 -18.0009 -17.8933 -17.8933 -17.8886 -17.8886 -17.8724 -17.8724 -16.3205 -16.3205 -16.1862 -16.1862 -16.1612 -16.1612 -16.1575 -16.1575 -15.6443 -15.6443 -15.5961 -15.5961 -15.5328 -15.5328 -15.5118 -15.5118 -9.4957 -9.4957 -9.4034 -9.4034 -9.3808 -9.3808 -9.3368 -9.3368 -5.3105 -5.3105 -5.1864 -5.1864 -4.8321 -4.8321 -4.5269 -4.5269 -4.5244 -4.5244 -4.2756 -4.2756 -4.1615 -4.1615 -3.9572 -3.9572 -3.9201 -3.9201 -3.8034 -3.8034 -3.4132 -3.4132 -3.4041 -3.4041 -3.3577 -3.3577 -3.2873 -3.2873 -3.2320 -3.2320 -3.2204 -3.2204 -2.4610 -2.4610 -2.2955 -2.2955 -2.1102 -2.1102 -1.9385 -1.9385 -1.9111 -1.9111 -1.6773 -1.6773 -1.6372 -1.6372 -1.4196 -1.4196 -1.3791 -1.3791 -1.2236 -1.2236 -0.7868 -0.7868 -0.5913 -0.5913 -0.2683 -0.2683 0.4831 0.4831 0.5465 0.5465 0.5651 0.5651 2.3795 2.3795 2.4040 2.4040 2.4203 2.4203 2.5874 2.5874 2.5969 2.5969 2.9352 2.9352 3.6299 3.6299 3.7834 3.7834 4.1077 4.1077 4.1286 4.1286 5.8548 5.8548 6.2568 6.2568 6.6254 6.6254 6.6364 6.6364 6.7290 6.7293 6.7769 6.7769 6.9618 6.9619 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2719 ( 27656 PWs) bands (ev): -75.8677 -75.8677 -75.8654 -75.8654 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3545 -44.3545 -17.9729 -17.9729 -17.9189 -17.9189 -17.8839 -17.8839 -17.8757 -17.8757 -16.3076 -16.3076 -16.2414 -16.2414 -16.1660 -16.1660 -16.1640 -16.1640 -15.6096 -15.6096 -15.5842 -15.5842 -15.5218 -15.5218 -15.5114 -15.5114 -9.4731 -9.4731 -9.3986 -9.3986 -9.3940 -9.3940 -9.3873 -9.3873 -5.2138 -5.2138 -5.1486 -5.1486 -4.7322 -4.7322 -4.5663 -4.5663 -4.4200 -4.4200 -4.2169 -4.2169 -4.1400 -4.1400 -3.9428 -3.9428 -3.9373 -3.9373 -3.8984 -3.8984 -3.5244 -3.5244 -3.4793 -3.4793 -3.4718 -3.4718 -3.4016 -3.4016 -3.3150 -3.3150 -3.2664 -3.2664 -2.4384 -2.4384 -2.2391 -2.2391 -2.1367 -2.1367 -2.0380 -2.0380 -1.9264 -1.9264 -1.8372 -1.8372 -1.4929 -1.4929 -1.4764 -1.4764 -1.2188 -1.2188 -1.0840 -1.0840 -0.6723 -0.6723 -0.5515 -0.5515 0.0371 0.0371 0.4011 0.4011 0.4689 0.4689 0.4941 0.4941 2.4153 2.4153 2.5053 2.5053 2.5850 2.5850 2.5982 2.5982 2.6832 2.6832 2.7241 2.7241 3.5842 3.5842 3.6722 3.6722 4.0903 4.0903 4.0910 4.0910 6.1895 6.1895 6.2915 6.2915 6.4085 6.4085 6.5541 6.5541 6.5753 6.5753 6.7061 6.7061 6.9108 6.9110 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9554 0.9554 0.5153 0.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2802-0.0000 ( 27654 PWs) bands (ev): -75.8673 -75.8673 -75.8656 -75.8656 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9776 -17.9776 -17.9280 -17.9280 -17.8770 -17.8770 -17.8732 -17.8732 -16.2941 -16.2941 -16.2330 -16.2330 -16.1516 -16.1516 -16.1474 -16.1474 -15.6318 -15.6318 -15.6076 -15.6076 -15.5280 -15.5280 -15.5174 -15.5174 -9.4696 -9.4696 -9.4132 -9.4132 -9.3837 -9.3837 -9.3494 -9.3494 -5.2782 -5.2782 -5.2118 -5.2118 -4.7898 -4.7898 -4.6327 -4.6327 -4.4465 -4.4465 -4.2750 -4.2750 -4.1785 -4.1785 -4.0120 -4.0120 -3.8324 -3.8324 -3.7535 -3.7535 -3.4210 -3.4210 -3.4158 -3.4158 -3.3342 -3.3342 -3.3017 -3.3017 -3.2921 -3.2921 -3.2823 -3.2823 -2.3711 -2.3711 -2.1721 -2.1721 -2.1656 -2.1656 -1.9661 -1.9661 -1.8744 -1.8744 -1.7581 -1.7581 -1.4729 -1.4729 -1.4601 -1.4601 -1.4522 -1.4522 -1.1652 -1.1652 -0.9395 -0.9395 -0.7475 -0.7475 -0.1050 -0.1050 0.2358 0.2358 0.5801 0.5801 0.5983 0.5983 2.4390 2.4390 2.5195 2.5195 2.5617 2.5617 2.6057 2.6057 2.6504 2.6504 2.8386 2.8386 3.5903 3.5903 3.6700 3.6700 4.1097 4.1097 4.1224 4.1224 6.1177 6.1177 6.3961 6.3961 6.4098 6.4098 6.7236 6.7236 6.7261 6.7261 6.7648 6.7648 6.8466 6.8466 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9958 0.9958 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2802 0.2719 ( 27647 PWs) bands (ev): -75.8670 -75.8670 -75.8656 -75.8656 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9563 -17.9563 -17.9267 -17.9267 -17.8873 -17.8873 -17.8808 -17.8808 -16.2935 -16.2935 -16.2611 -16.2611 -16.1635 -16.1635 -16.1632 -16.1632 -15.6011 -15.6011 -15.5881 -15.5881 -15.5212 -15.5212 -15.5156 -15.5156 -9.4590 -9.4590 -9.4245 -9.4245 -9.3893 -9.3893 -9.3786 -9.3786 -5.1944 -5.1944 -5.1586 -5.1586 -4.7255 -4.7255 -4.6396 -4.6396 -4.3645 -4.3645 -4.2613 -4.2613 -4.0775 -4.0775 -3.9994 -3.9994 -3.8633 -3.8633 -3.8608 -3.8608 -3.5119 -3.5119 -3.4819 -3.4819 -3.4773 -3.4773 -3.4643 -3.4643 -3.2615 -3.2615 -3.2517 -3.2517 -2.3925 -2.3925 -2.3001 -2.3001 -2.1380 -2.1380 -2.0163 -2.0163 -2.0003 -2.0003 -1.8759 -1.8759 -1.5266 -1.5266 -1.4927 -1.4927 -1.1104 -1.1104 -0.9499 -0.9499 -0.8451 -0.8451 -0.6873 -0.6873 0.1542 0.1542 0.3291 0.3291 0.4824 0.4824 0.5036 0.5036 2.3979 2.3979 2.4864 2.4864 2.5541 2.5541 2.5997 2.5997 2.7396 2.7396 2.7758 2.7758 3.6213 3.6213 3.6746 3.6746 4.0941 4.0941 4.0953 4.0953 6.1102 6.1102 6.1224 6.1224 6.4755 6.4755 6.5980 6.5980 6.6911 6.6911 6.7903 6.7905 6.8900 6.8909 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2538 0.2538 0.0232 0.0232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 27633 PWs) bands (ev): -75.8668 -75.8668 -75.8654 -75.8654 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9833 -17.9833 -17.9020 -17.9020 -17.8881 -17.8881 -17.8819 -17.8819 -16.2987 -16.2987 -16.1966 -16.1966 -16.1677 -16.1677 -16.1632 -16.1632 -15.6310 -15.6310 -15.5956 -15.5956 -15.5362 -15.5362 -15.5227 -15.5227 -9.4817 -9.4817 -9.4166 -9.4166 -9.3750 -9.3750 -9.3438 -9.3438 -5.2732 -5.2732 -5.1901 -5.1901 -4.8764 -4.8764 -4.7082 -4.7082 -4.3936 -4.3936 -4.2033 -4.2033 -4.1330 -4.1330 -3.9722 -3.9722 -3.9129 -3.9129 -3.8295 -3.8295 -3.4265 -3.4265 -3.4252 -3.4252 -3.3288 -3.3288 -3.2874 -3.2874 -3.2598 -3.2598 -3.2380 -3.2380 -2.4430 -2.4430 -2.4027 -2.4027 -2.1642 -2.1642 -1.8290 -1.8290 -1.7528 -1.7528 -1.6634 -1.6634 -1.5037 -1.5037 -1.4990 -1.4990 -1.4106 -1.4106 -1.1665 -1.1665 -0.8482 -0.8482 -0.7424 -0.7424 -0.1604 -0.1604 0.4253 0.4253 0.5020 0.5020 0.5566 0.5566 2.3998 2.3998 2.4925 2.4925 2.5079 2.5079 2.5608 2.5608 2.6361 2.6361 2.8901 2.8901 3.6062 3.6062 3.7130 3.7130 4.1077 4.1077 4.1144 4.1144 6.1676 6.1676 6.3857 6.3857 6.5952 6.5952 6.6106 6.6106 6.6482 6.6482 6.6818 6.6818 6.8833 6.8835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2719 ( 27637 PWs) bands (ev): -75.8671 -75.8671 -75.8654 -75.8654 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3545 -44.3545 -17.9602 -17.9602 -17.9177 -17.9177 -17.8870 -17.8870 -17.8855 -17.8855 -16.2907 -16.2907 -16.2381 -16.2381 -16.1789 -16.1789 -16.1745 -16.1745 -15.5991 -15.5991 -15.5804 -15.5804 -15.5267 -15.5267 -15.5201 -15.5201 -9.4628 -9.4628 -9.4130 -9.4130 -9.3897 -9.3897 -9.3878 -9.3878 -5.1815 -5.1815 -5.1386 -5.1386 -4.7820 -4.7820 -4.6630 -4.6630 -4.3751 -4.3751 -4.1630 -4.1630 -4.0991 -4.0991 -4.0322 -4.0322 -3.9391 -3.9391 -3.9162 -3.9162 -3.5136 -3.5136 -3.4942 -3.4942 -3.4391 -3.4391 -3.4019 -3.4019 -3.2950 -3.2950 -3.2564 -3.2564 -2.3435 -2.3435 -2.3143 -2.3143 -2.2119 -2.2119 -1.9930 -1.9930 -1.8663 -1.8663 -1.8081 -1.8081 -1.5249 -1.5249 -1.4965 -1.4965 -1.1296 -1.1296 -1.0215 -1.0215 -0.7379 -0.7379 -0.6498 -0.6498 0.0637 0.0637 0.3290 0.3290 0.4393 0.4393 0.5583 0.5583 2.4392 2.4392 2.5140 2.5140 2.5783 2.5783 2.6103 2.6103 2.6839 2.6839 2.7296 2.7296 3.6058 3.6058 3.6716 3.6716 4.0876 4.0876 4.0922 4.0922 6.3028 6.3028 6.3278 6.3278 6.4245 6.4245 6.5228 6.5228 6.6161 6.6161 6.7060 6.7060 6.8785 6.8788 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9533 0.9533 0.4162 0.4162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2802-0.0000 ( 27670 PWs) bands (ev): -75.8674 -75.8674 -75.8661 -75.8661 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9630 -17.9630 -17.9207 -17.9207 -17.8904 -17.8904 -17.8817 -17.8817 -16.2754 -16.2754 -16.2243 -16.2243 -16.1696 -16.1696 -16.1577 -16.1577 -15.6229 -15.6229 -15.6053 -15.6053 -15.5322 -15.5322 -15.5253 -15.5253 -9.4568 -9.4568 -9.4042 -9.4042 -9.3961 -9.3961 -9.3589 -9.3589 -5.2828 -5.2828 -5.2315 -5.2315 -4.8040 -4.8040 -4.6962 -4.6962 -4.3268 -4.3268 -4.2297 -4.2297 -4.1673 -4.1673 -4.0218 -4.0218 -3.8538 -3.8538 -3.7647 -3.7647 -3.4298 -3.4298 -3.4214 -3.4214 -3.3299 -3.3299 -3.3195 -3.3195 -3.3128 -3.3128 -3.3019 -3.3019 -2.3488 -2.3488 -2.3247 -2.3247 -2.0627 -2.0627 -1.9098 -1.9098 -1.8182 -1.8182 -1.7955 -1.7955 -1.4966 -1.4966 -1.4497 -1.4497 -1.4436 -1.4436 -1.2102 -1.2102 -0.9116 -0.9116 -0.7095 -0.7095 -0.0144 -0.0144 0.2918 0.2918 0.4777 0.4777 0.5468 0.5468 2.4400 2.4400 2.4807 2.4807 2.5214 2.5214 2.5898 2.5898 2.7016 2.7016 2.8394 2.8394 3.5963 3.5963 3.7062 3.7062 4.1074 4.1074 4.1077 4.1077 6.3335 6.3335 6.4761 6.4761 6.4809 6.4809 6.6299 6.6299 6.7408 6.7408 6.7720 6.7720 6.8353 6.8353 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8474 0.8474 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2802 0.2719 ( 27654 PWs) bands (ev): -75.8672 -75.8672 -75.8658 -75.8658 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9459 -17.9459 -17.9215 -17.9215 -17.8940 -17.8940 -17.8884 -17.8884 -16.2793 -16.2793 -16.2534 -16.2534 -16.1774 -16.1774 -16.1745 -16.1745 -15.5942 -15.5942 -15.5844 -15.5844 -15.5256 -15.5256 -15.5215 -15.5215 -9.4493 -9.4493 -9.4191 -9.4191 -9.3986 -9.3986 -9.3845 -9.3845 -5.2116 -5.2116 -5.1688 -5.1688 -4.7313 -4.7313 -4.6332 -4.6332 -4.3340 -4.3340 -4.2372 -4.2372 -4.0964 -4.0964 -4.0210 -4.0210 -3.8826 -3.8826 -3.8719 -3.8719 -3.5130 -3.5130 -3.4967 -3.4967 -3.4396 -3.4396 -3.4268 -3.4268 -3.2748 -3.2748 -3.2679 -3.2679 -2.3431 -2.3431 -2.3308 -2.3308 -2.1506 -2.1506 -2.0457 -2.0457 -1.9199 -1.9199 -1.8739 -1.8739 -1.5290 -1.5290 -1.5215 -1.5215 -1.1618 -1.1618 -0.9785 -0.9785 -0.8115 -0.8115 -0.6160 -0.6160 0.1701 0.1701 0.3400 0.3400 0.4109 0.4109 0.5143 0.5143 2.4407 2.4407 2.5036 2.5036 2.5512 2.5512 2.6172 2.6172 2.7044 2.7044 2.7501 2.7501 3.6194 3.6194 3.6626 3.6626 4.0842 4.0842 4.0927 4.0927 6.1633 6.1633 6.2115 6.2115 6.5616 6.5616 6.5778 6.5778 6.6567 6.6568 6.8211 6.8211 6.9506 6.9519 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8197 0.8197 0.1364 0.1364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 27654 PWs) bands (ev): -75.8671 -75.8671 -75.8657 -75.8657 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9411 -17.9411 -17.9410 -17.9410 -17.8867 -17.8867 -17.8867 -17.8867 -16.2458 -16.2458 -16.2458 -16.2458 -16.1678 -16.1678 -16.1677 -16.1677 -15.6053 -15.6053 -15.6052 -15.6052 -15.5379 -15.5379 -15.5378 -15.5378 -9.4487 -9.4487 -9.4487 -9.4487 -9.3599 -9.3599 -9.3599 -9.3599 -5.2132 -5.2132 -5.2132 -5.2132 -4.8645 -4.8645 -4.8644 -4.8644 -4.2194 -4.2194 -4.2194 -4.2194 -4.0926 -4.0926 -4.0926 -4.0926 -3.8567 -3.8567 -3.8567 -3.8567 -3.4380 -3.4380 -3.4379 -3.4379 -3.2990 -3.2990 -3.2989 -3.2989 -3.2679 -3.2679 -3.2678 -3.2678 -2.4732 -2.4732 -2.4732 -2.4732 -1.9615 -1.9615 -1.9615 -1.9615 -1.6525 -1.6525 -1.6525 -1.6525 -1.4853 -1.4853 -1.4852 -1.4852 -1.1906 -1.1906 -1.1906 -1.1906 -0.9478 -0.9478 -0.9478 -0.9478 0.1182 0.1182 0.1182 0.1182 0.5442 0.5442 0.5442 0.5442 2.4505 2.4505 2.4505 2.4505 2.6237 2.6237 2.6238 2.6238 2.7497 2.7497 2.7497 2.7497 3.5961 3.5961 3.5962 3.5962 4.1011 4.1011 4.1016 4.1016 6.5728 6.5728 6.5729 6.5729 6.5780 6.5780 6.5781 6.5781 6.6555 6.6555 6.6555 6.6555 6.8463 6.8463 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.1397 0.1397 0.1395 0.1395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2719 ( 27614 PWs) bands (ev): -75.8664 -75.8664 -75.8651 -75.8651 -45.6258 -45.6258 -45.6256 -45.6256 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3545 -44.3545 -17.9317 -17.9317 -17.9316 -17.9316 -17.8932 -17.8932 -17.8930 -17.8930 -16.2530 -16.2530 -16.2529 -16.2529 -16.1898 -16.1898 -16.1897 -16.1897 -15.5810 -15.5810 -15.5807 -15.5807 -15.5320 -15.5320 -15.5318 -15.5318 -9.4384 -9.4384 -9.4381 -9.4381 -9.3885 -9.3885 -9.3884 -9.3884 -5.1358 -5.1358 -5.1342 -5.1342 -4.7901 -4.7901 -4.7891 -4.7891 -4.2553 -4.2553 -4.2551 -4.2551 -4.0301 -4.0301 -4.0289 -4.0289 -3.9719 -3.9719 -3.9704 -3.9704 -3.4994 -3.4994 -3.4987 -3.4987 -3.4127 -3.4127 -3.4098 -3.4098 -3.2600 -3.2600 -3.2589 -3.2589 -2.3237 -2.3237 -2.3232 -2.3232 -2.1312 -2.1312 -2.1312 -2.1312 -1.7925 -1.7925 -1.7916 -1.7916 -1.5182 -1.5182 -1.5176 -1.5176 -0.9133 -0.9133 -0.9130 -0.9130 -0.8664 -0.8664 -0.8650 -0.8650 0.1571 0.1571 0.1590 0.1590 0.5322 0.5322 0.5334 0.5334 2.4686 2.4686 2.4828 2.4828 2.6059 2.6059 2.6115 2.6115 2.7139 2.7139 2.7160 2.7160 3.6391 3.6391 3.6555 3.6555 4.0891 4.0891 4.0949 4.0949 6.3026 6.3026 6.3048 6.3048 6.4790 6.4790 6.4828 6.4828 6.6961 6.6961 6.6987 6.6987 6.9919 6.9963 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.6926 0.6926 0.6593 0.6593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2802 0.0000 ( 27594 PWs) bands (ev): -75.8661 -75.8661 -75.8648 -75.8648 -45.6258 -45.6258 -45.6256 -45.6256 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3545 -44.3545 -17.9282 -17.9282 -17.9281 -17.9281 -17.8997 -17.8997 -17.8996 -17.8996 -16.2332 -16.2332 -16.2331 -16.2331 -16.1808 -16.1808 -16.1808 -16.1808 -15.6077 -15.6077 -15.6075 -15.6075 -15.5358 -15.5358 -15.5357 -15.5357 -9.4263 -9.4263 -9.4263 -9.4263 -9.3818 -9.3818 -9.3818 -9.3818 -5.2694 -5.2694 -5.2693 -5.2693 -4.7773 -4.7773 -4.7773 -4.7773 -4.2033 -4.2033 -4.2033 -4.2033 -4.0961 -4.0961 -4.0961 -4.0961 -3.8280 -3.8280 -3.8280 -3.8280 -3.4325 -3.4325 -3.4324 -3.4324 -3.3434 -3.3434 -3.3433 -3.3433 -3.3146 -3.3146 -3.3145 -3.3145 -2.3566 -2.3566 -2.3565 -2.3565 -1.9982 -1.9982 -1.9982 -1.9982 -1.7337 -1.7337 -1.7337 -1.7337 -1.4953 -1.4953 -1.4953 -1.4953 -1.3621 -1.3621 -1.3621 -1.3621 -0.7601 -0.7601 -0.7601 -0.7601 0.1989 0.1989 0.1989 0.1989 0.4477 0.4477 0.4478 0.4478 2.4595 2.4595 2.4595 2.4595 2.5169 2.5169 2.5169 2.5169 2.7993 2.7993 2.7994 2.7994 3.6797 3.6797 3.6797 3.6797 4.1048 4.1048 4.1052 4.1052 6.5968 6.5968 6.5969 6.5969 6.6073 6.6073 6.6073 6.6073 6.7410 6.7410 6.7410 6.7410 6.8019 6.8019 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0042 0.0042 0.0042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2802 0.2719 ( 27624 PWs) bands (ev): -75.8666 -75.8666 -75.8653 -75.8653 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9232 -17.9232 -17.9231 -17.9231 -17.9013 -17.9013 -17.9011 -17.9011 -16.2516 -16.2516 -16.2515 -16.2515 -16.1923 -16.1923 -16.1922 -16.1922 -15.5832 -15.5832 -15.5830 -15.5830 -15.5297 -15.5297 -15.5295 -15.5295 -9.4267 -9.4267 -9.4265 -9.4265 -9.3992 -9.3992 -9.3992 -9.3992 -5.2048 -5.2048 -5.2042 -5.2042 -4.6862 -4.6862 -4.6855 -4.6855 -4.2565 -4.2565 -4.2564 -4.2564 -4.0716 -4.0716 -4.0708 -4.0708 -3.8956 -3.8956 -3.8948 -3.8948 -3.5072 -3.5072 -3.5068 -3.5068 -3.4032 -3.4032 -3.4015 -3.4015 -3.2894 -3.2894 -3.2890 -3.2890 -2.2813 -2.2813 -2.2806 -2.2806 -2.1705 -2.1705 -2.1700 -2.1700 -1.8480 -1.8480 -1.8475 -1.8475 -1.5421 -1.5421 -1.5419 -1.5419 -1.1255 -1.1255 -1.1252 -1.1252 -0.6465 -0.6465 -0.6460 -0.6460 0.2431 0.2431 0.2441 0.2441 0.4566 0.4566 0.4572 0.4572 2.5088 2.5088 2.5137 2.5137 2.5963 2.5963 2.6002 2.6002 2.6866 2.6866 2.6919 2.6919 3.6311 3.6311 3.6396 3.6396 4.0812 4.0812 4.0841 4.0841 6.2777 6.2777 6.2795 6.2795 6.5141 6.5141 6.5150 6.5150 6.8124 6.8124 6.8140 6.8140 6.9734 6.9759 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9438 0.9438 0.9192 0.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2802-0.0000 ( 27670 PWs) bands (ev): -75.8674 -75.8674 -75.8661 -75.8661 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9630 -17.9630 -17.9207 -17.9207 -17.8905 -17.8905 -17.8816 -17.8816 -16.2754 -16.2754 -16.2243 -16.2243 -16.1695 -16.1695 -16.1578 -16.1578 -15.6229 -15.6229 -15.6053 -15.6053 -15.5323 -15.5323 -15.5252 -15.5252 -9.4568 -9.4568 -9.4042 -9.4042 -9.3961 -9.3961 -9.3589 -9.3589 -5.2828 -5.2828 -5.2315 -5.2315 -4.8041 -4.8041 -4.6962 -4.6962 -4.3268 -4.3268 -4.2297 -4.2297 -4.1673 -4.1673 -4.0218 -4.0218 -3.8538 -3.8538 -3.7647 -3.7647 -3.4299 -3.4299 -3.4213 -3.4213 -3.3300 -3.3300 -3.3195 -3.3195 -3.3128 -3.3128 -3.3019 -3.3019 -2.3488 -2.3488 -2.3247 -2.3247 -2.0627 -2.0627 -1.9097 -1.9097 -1.8182 -1.8182 -1.7955 -1.7955 -1.4967 -1.4967 -1.4497 -1.4497 -1.4435 -1.4435 -1.2102 -1.2102 -0.9116 -0.9116 -0.7095 -0.7095 -0.0144 -0.0144 0.2918 0.2918 0.4778 0.4778 0.5468 0.5468 2.4400 2.4400 2.4807 2.4807 2.5214 2.5214 2.5897 2.5897 2.7016 2.7016 2.8393 2.8393 3.5963 3.5963 3.7061 3.7061 4.1072 4.1072 4.1079 4.1079 6.3334 6.3334 6.4761 6.4761 6.4809 6.4809 6.6299 6.6299 6.7408 6.7408 6.7720 6.7720 6.8353 6.8353 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8473 0.8473 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2802-0.2719 ( 27654 PWs) bands (ev): -75.8671 -75.8671 -75.8658 -75.8658 -45.6258 -45.6258 -45.6257 -45.6257 -44.4685 -44.4685 -44.4684 -44.4684 -44.3547 -44.3547 -44.3546 -44.3546 -17.9459 -17.9459 -17.9215 -17.9215 -17.8941 -17.8941 -17.8883 -17.8883 -16.2793 -16.2793 -16.2534 -16.2534 -16.1773 -16.1773 -16.1745 -16.1745 -15.5941 -15.5941 -15.5845 -15.5845 -15.5257 -15.5257 -15.5214 -15.5214 -9.4493 -9.4493 -9.4191 -9.4191 -9.3985 -9.3985 -9.3845 -9.3845 -5.2115 -5.2115 -5.1689 -5.1689 -4.7313 -4.7313 -4.6331 -4.6331 -4.3340 -4.3340 -4.2372 -4.2372 -4.0964 -4.0964 -4.0209 -4.0209 -3.8826 -3.8826 -3.8719 -3.8719 -3.5129 -3.5129 -3.4968 -3.4968 -3.4396 -3.4396 -3.4267 -3.4267 -3.2749 -3.2749 -3.2679 -3.2679 -2.3431 -2.3431 -2.3308 -2.3308 -2.1505 -2.1505 -2.0457 -2.0457 -1.9199 -1.9199 -1.8739 -1.8739 -1.5290 -1.5290 -1.5214 -1.5214 -1.1618 -1.1618 -0.9785 -0.9785 -0.8115 -0.8115 -0.6160 -0.6160 0.1701 0.1701 0.3400 0.3400 0.4109 0.4109 0.5143 0.5143 2.4407 2.4407 2.5037 2.5037 2.5512 2.5512 2.6172 2.6172 2.7044 2.7044 2.7500 2.7500 3.6193 3.6193 3.6626 3.6626 4.0846 4.0846 4.0923 4.0923 6.1633 6.1633 6.2115 6.2115 6.5616 6.5616 6.5777 6.5777 6.6567 6.6567 6.8212 6.8212 6.9506 6.9511 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8197 0.8197 0.1365 0.1365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7250 ev ! total energy = -753.87962445 Ry Harris-Foulkes estimate = -753.87962445 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -618.69803796 Ry hartree contribution = 343.48649835 Ry xc contribution = -149.97393927 Ry ewald contribution = -328.69291305 Ry smearing contrib. (-TS) = -0.00123251 Ry convergence has been achieved in 22 iterations Writing output data file MnxC2N3x2.save init_run : 14.14s CPU 9.26s WALL ( 1 calls) electrons : 571.76s CPU 394.83s WALL ( 1 calls) Called by init_run: wfcinit : 12.50s CPU 8.27s WALL ( 1 calls) potinit : 0.47s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 426.92s CPU 319.06s WALL ( 22 calls) sum_band : 138.93s CPU 72.47s WALL ( 22 calls) v_of_rho : 0.61s CPU 0.31s WALL ( 23 calls) v_h : 0.06s CPU 0.02s WALL ( 23 calls) v_xc : 0.55s CPU 0.29s WALL ( 23 calls) newd : 4.06s CPU 2.29s WALL ( 23 calls) mix_rho : 0.90s CPU 0.46s WALL ( 22 calls) Called by c_bands: init_us_2 : 3.80s CPU 1.97s WALL ( 630 calls) cegterg : 397.68s CPU 303.61s WALL ( 308 calls) Called by sum_band: sum_band:bec : 2.69s CPU 1.37s WALL ( 308 calls) addusdens : 2.26s CPU 1.65s WALL ( 22 calls) Called by *egterg: h_psi : 295.16s CPU 205.07s WALL ( 1068 calls) s_psi : 16.75s CPU 16.63s WALL ( 1068 calls) g_psi : 0.67s CPU 0.76s WALL ( 746 calls) cdiaghg : 27.52s CPU 27.88s WALL ( 1054 calls) cegterg:over : 17.02s CPU 17.00s WALL ( 746 calls) cegterg:upda : 16.79s CPU 16.81s WALL ( 746 calls) cegterg:last : 6.93s CPU 6.94s WALL ( 308 calls) cdiaghg:chol : 1.69s CPU 1.71s WALL ( 1054 calls) cdiaghg:inve : 1.22s CPU 1.27s WALL ( 1054 calls) cdiaghg:para : 2.14s CPU 2.32s WALL ( 2108 calls) Called by h_psi: h_psi:vloc : 251.54s CPU 163.70s WALL ( 1068 calls) h_psi:vnl : 40.89s CPU 39.37s WALL ( 1068 calls) add_vuspsi : 18.09s CPU 17.89s WALL ( 1068 calls) General routines calbec : 47.92s CPU 34.29s WALL ( 1376 calls) fft : 1.59s CPU 0.84s WALL ( 697 calls) ffts : 0.34s CPU 0.18s WALL ( 180 calls) fftw : 333.32s CPU 202.91s WALL ( 496488 calls) interpolate : 0.64s CPU 0.34s WALL ( 180 calls) Parallel routines fft_scatter : 102.48s CPU 69.78s WALL ( 497365 calls) PWSCF : 9m54.47s CPU 6m55.20s WALL This run was terminated on: 18:57:51 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=