Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 33 9 2582 1229 181 Max 54 34 10 2587 1248 184 Sum 3885 2381 661 186137 88949 13151 bravais-lattice index = 14 lattice parameter (alat) = 11.5386 a.u. unit-cell volume = 1453.3773 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 11.538650 celldm(2)= 1.000000 celldm(3)= 0.999019 celldm(4)= 0.056550 celldm(5)= 0.056550 celldm(6)= 0.314402 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.314402 0.949290 0.000000 ) a(3) = ( 0.056495 0.040802 0.996585 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.331197 -0.043129 ) b(2) = ( 0.000000 1.053419 -0.043129 ) b(3) = ( 0.000000 0.000000 1.003426 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Mg 10.00 24.30500 Mg( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2508566), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5017132), wk = 0.0156250 k( 4) = ( 0.0000000 0.2633547 -0.0107821), wk = 0.0312500 k( 5) = ( 0.0000000 0.2633547 0.2400745), wk = 0.0312500 k( 6) = ( 0.0000000 0.2633547 -0.5124953), wk = 0.0312500 k( 7) = ( 0.0000000 0.2633547 -0.2616387), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5267094 0.0215643), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5267094 0.2724209), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5267094 -0.4801489), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0827991 -0.0107821), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0827991 0.2400745), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0827991 -0.5124953), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0827991 -0.2616387), wk = 0.0312500 k( 15) = ( 0.2500000 0.1805556 -0.0215643), wk = 0.0312500 k( 16) = ( 0.2500000 0.1805556 0.2292923), wk = 0.0312500 k( 17) = ( 0.2500000 0.1805556 -0.5232775), wk = 0.0312500 k( 18) = ( 0.2500000 0.1805556 -0.2724209), wk = 0.0312500 k( 19) = ( 0.2500000 -0.6095085 0.0107821), wk = 0.0312500 k( 20) = ( 0.2500000 -0.6095085 0.2616387), wk = 0.0312500 k( 21) = ( 0.2500000 -0.6095085 -0.4909311), wk = 0.0312500 k( 22) = ( 0.2500000 -0.6095085 -0.2400745), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3461538 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3461538 0.2508566), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3461538 -0.5017132), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3461538 -0.2508566), wk = 0.0312500 k( 27) = ( -0.5000000 0.1655983 0.0215643), wk = 0.0156250 k( 28) = ( -0.5000000 0.1655983 0.2724209), wk = 0.0312500 k( 29) = ( -0.5000000 0.1655983 -0.4801489), wk = 0.0156250 k( 30) = ( -0.5000000 0.4289530 0.0107821), wk = 0.0312500 k( 31) = ( -0.5000000 0.4289530 0.2616387), wk = 0.0312500 k( 32) = ( -0.5000000 0.4289530 -0.4909311), wk = 0.0312500 k( 33) = ( -0.5000000 0.4289530 -0.2400745), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3611111 0.0431285), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3611111 0.2939851), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3611111 -0.4585847), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 186137 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 88949 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 318, 72) NL pseudopotentials 0.40 Mb ( 159, 166) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2585) G-vector shells 0.02 Mb ( 2517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 318, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.36 Mb ( 166, 2, 72) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 59.99906, renormalised to 60.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 56.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 14.7 secs total energy = -373.53991094 Ry Harris-Foulkes estimate = -388.71627838 Ry estimated scf accuracy < 18.08212834 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 total cpu time spent up to now is 43.3 secs total energy = -366.13900691 Ry Harris-Foulkes estimate = -431.53993137 Ry estimated scf accuracy < 261.67276612 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 64.5 secs total energy = -389.18515934 Ry Harris-Foulkes estimate = -389.81546808 Ry estimated scf accuracy < 5.91586652 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-03, avg # of iterations = 2.3 total cpu time spent up to now is 74.2 secs total energy = -389.10210349 Ry Harris-Foulkes estimate = -389.32076220 Ry estimated scf accuracy < 5.08082322 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-03, avg # of iterations = 2.4 total cpu time spent up to now is 83.9 secs total energy = -388.50163549 Ry Harris-Foulkes estimate = -389.23367636 Ry estimated scf accuracy < 4.72947447 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-03, avg # of iterations = 3.1 total cpu time spent up to now is 94.0 secs total energy = -388.47945644 Ry Harris-Foulkes estimate = -388.60733026 Ry estimated scf accuracy < 2.95690832 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 4.9 total cpu time spent up to now is 106.1 secs total energy = -388.19860922 Ry Harris-Foulkes estimate = -388.63393761 Ry estimated scf accuracy < 4.77105682 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.8 total cpu time spent up to now is 116.8 secs total energy = -388.29195862 Ry Harris-Foulkes estimate = -388.31370293 Ry estimated scf accuracy < 0.86789343 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 5.2 total cpu time spent up to now is 129.7 secs total energy = -388.38216917 Ry Harris-Foulkes estimate = -388.38182073 Ry estimated scf accuracy < 0.52714829 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-04, avg # of iterations = 2.8 total cpu time spent up to now is 139.8 secs total energy = -388.22421807 Ry Harris-Foulkes estimate = -388.38993642 Ry estimated scf accuracy < 0.52684628 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 3.4 total cpu time spent up to now is 150.5 secs total energy = -387.28530605 Ry Harris-Foulkes estimate = -389.14489006 Ry estimated scf accuracy < 19.45725336 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 2.2 total cpu time spent up to now is 160.3 secs total energy = -388.53181563 Ry Harris-Foulkes estimate = -388.48884684 Ry estimated scf accuracy < 1.14216268 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.2 total cpu time spent up to now is 169.2 secs total energy = -388.58647610 Ry Harris-Foulkes estimate = -388.53798960 Ry estimated scf accuracy < 1.37372862 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.4 total cpu time spent up to now is 178.3 secs total energy = -388.47565923 Ry Harris-Foulkes estimate = -388.58997005 Ry estimated scf accuracy < 1.54854868 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 186.9 secs total energy = -388.51176265 Ry Harris-Foulkes estimate = -388.48157110 Ry estimated scf accuracy < 1.17173234 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 195.5 secs total energy = -388.47525418 Ry Harris-Foulkes estimate = -388.52105504 Ry estimated scf accuracy < 1.53543771 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 204.7 secs total energy = -388.46111977 Ry Harris-Foulkes estimate = -388.49060940 Ry estimated scf accuracy < 1.45240060 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 213.6 secs total energy = -388.44351969 Ry Harris-Foulkes estimate = -388.46680679 Ry estimated scf accuracy < 1.06246325 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 222.3 secs total energy = -388.41819856 Ry Harris-Foulkes estimate = -388.44566116 Ry estimated scf accuracy < 0.96267358 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 231.1 secs total energy = -388.10191614 Ry Harris-Foulkes estimate = -388.42019092 Ry estimated scf accuracy < 0.77706028 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.9 total cpu time spent up to now is 240.7 secs total energy = -387.77036877 Ry Harris-Foulkes estimate = -389.33210762 Ry estimated scf accuracy < 21.03042516 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 249.6 secs total energy = -388.36211234 Ry Harris-Foulkes estimate = -388.36984996 Ry estimated scf accuracy < 0.18047214 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 258.2 secs total energy = -388.36487016 Ry Harris-Foulkes estimate = -388.36479919 Ry estimated scf accuracy < 0.05123921 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 267.3 secs total energy = -388.36210723 Ry Harris-Foulkes estimate = -388.36538521 Ry estimated scf accuracy < 0.06749694 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 276.2 secs total energy = -388.36233646 Ry Harris-Foulkes estimate = -388.36313469 Ry estimated scf accuracy < 0.01040591 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 285.3 secs total energy = -388.36288358 Ry Harris-Foulkes estimate = -388.36293700 Ry estimated scf accuracy < 0.00059070 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-07, avg # of iterations = 4.1 total cpu time spent up to now is 300.4 secs total energy = -388.36305420 Ry Harris-Foulkes estimate = -388.36306446 Ry estimated scf accuracy < 0.00016490 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 309.0 secs total energy = -388.36305805 Ry Harris-Foulkes estimate = -388.36306224 Ry estimated scf accuracy < 0.00017215 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 317.7 secs total energy = -388.36304125 Ry Harris-Foulkes estimate = -388.36306558 Ry estimated scf accuracy < 0.00029697 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 326.5 secs total energy = -388.36305279 Ry Harris-Foulkes estimate = -388.36305441 Ry estimated scf accuracy < 0.00002378 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 336.9 secs total energy = -388.36305467 Ry Harris-Foulkes estimate = -388.36305481 Ry estimated scf accuracy < 0.00000098 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 4.0 total cpu time spent up to now is 352.3 secs total energy = -388.36305537 Ry Harris-Foulkes estimate = -388.36305556 Ry estimated scf accuracy < 0.00000093 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 361.2 secs total energy = -388.36305520 Ry Harris-Foulkes estimate = -388.36305539 Ry estimated scf accuracy < 0.00000050 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 4.0 total cpu time spent up to now is 376.1 secs total energy = -388.36305531 Ry Harris-Foulkes estimate = -388.36305538 Ry estimated scf accuracy < 0.00000089 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 384.7 secs total energy = -388.36305533 Ry Harris-Foulkes estimate = -388.36305534 Ry estimated scf accuracy < 0.00000006 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.2 total cpu time spent up to now is 395.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11097 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8339 -18.8339 -18.3602 -18.3602 -18.3573 -18.3573 -18.3235 -18.3235 -18.1805 -18.1805 -18.1725 -18.1725 -15.7636 -15.7636 -15.6804 -15.6804 -5.0980 -5.0980 -4.5073 -4.5073 -4.4726 -4.4726 -4.3989 -4.3989 -4.2797 -4.2797 -4.2542 -4.2542 -4.2062 -4.2062 -4.0199 -4.0199 -3.7869 -3.7869 -3.6399 -3.6399 -3.4280 -3.4280 -3.4160 -3.4160 -3.2389 -3.2389 -3.2356 -3.2356 -3.1564 -3.1564 -3.0160 -3.0160 -2.8970 -2.8970 -2.8800 -2.8800 -2.7213 -2.7213 -2.6797 -2.6797 -2.6478 -2.6478 -2.6159 -2.6159 -2.6104 -2.6104 -2.5836 -2.5836 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 0.9967 0.9967 0.0455 0.0455 0.0135 0.0135 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 0.2509 ( 11117 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8186 -18.8186 -18.3818 -18.3818 -18.3430 -18.3430 -18.3229 -18.3229 -18.1955 -18.1955 -18.1671 -18.1671 -15.7652 -15.7652 -15.6826 -15.6826 -5.0677 -5.0677 -4.5669 -4.5669 -4.4749 -4.4749 -4.4431 -4.4431 -4.2739 -4.2739 -4.1610 -4.1610 -4.1135 -4.1135 -3.9317 -3.9317 -3.8336 -3.8336 -3.5303 -3.5303 -3.4025 -3.4025 -3.3741 -3.3741 -3.2475 -3.2475 -3.2258 -3.2258 -3.1134 -3.1134 -3.0226 -3.0226 -2.9243 -2.9243 -2.8754 -2.8754 -2.8696 -2.8696 -2.7730 -2.7730 -2.6901 -2.6901 -2.6759 -2.6759 -2.6451 -2.6451 -2.6311 -2.6311 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 0.9980 0.9980 0.2615 0.2615 0.0096 0.0096 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5017 ( 11112 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8017 -18.8017 -18.4046 -18.4046 -18.3251 -18.3251 -18.3220 -18.3220 -18.2144 -18.2144 -18.1625 -18.1625 -15.7668 -15.7668 -15.6848 -15.6848 -5.0212 -5.0212 -4.6779 -4.6779 -4.4418 -4.4418 -4.3534 -4.3534 -4.3120 -4.3120 -4.3071 -4.3071 -3.9093 -3.9093 -3.8106 -3.8106 -3.5877 -3.5877 -3.5205 -3.5205 -3.4750 -3.4750 -3.4309 -3.4309 -3.1981 -3.1981 -3.1377 -3.1377 -3.1102 -3.1102 -3.0756 -3.0756 -3.0554 -3.0554 -2.9953 -2.9953 -2.8743 -2.8743 -2.8239 -2.8239 -2.7495 -2.7495 -2.7275 -2.7275 -2.7194 -2.7194 -2.6269 -2.6269 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 0.9998 0.9998 0.9850 0.9850 0.0089 0.0089 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2634-0.0108 ( 11126 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8175 -18.8175 -18.3684 -18.3684 -18.3537 -18.3537 -18.3274 -18.3274 -18.1902 -18.1902 -18.1719 -18.1719 -15.7556 -15.7556 -15.6936 -15.6936 -5.0555 -5.0555 -4.4994 -4.4994 -4.3916 -4.3916 -4.3747 -4.3747 -4.2812 -4.2812 -4.2080 -4.2080 -4.1740 -4.1740 -3.9970 -3.9970 -3.7934 -3.7934 -3.6224 -3.6224 -3.4408 -3.4408 -3.3641 -3.3641 -3.2694 -3.2694 -3.1716 -3.1716 -3.1541 -3.1541 -3.0869 -3.0869 -2.9245 -2.9245 -2.9066 -2.9066 -2.8830 -2.8830 -2.7183 -2.7183 -2.6842 -2.6842 -2.6548 -2.6548 -2.6397 -2.6397 -2.5875 -2.5875 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 0.2646 0.2646 0.0879 0.0879 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2634 0.2401 ( 11113 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8038 -18.8038 -18.3736 -18.3736 -18.3539 -18.3539 -18.3259 -18.3259 -18.2001 -18.2001 -18.1723 -18.1723 -15.7578 -15.7578 -15.6962 -15.6962 -5.0067 -5.0067 -4.5298 -4.5298 -4.4130 -4.4130 -4.3298 -4.3298 -4.2618 -4.2618 -4.1829 -4.1829 -4.1233 -4.1233 -3.9494 -3.9494 -3.7611 -3.7611 -3.5706 -3.5706 -3.5015 -3.5015 -3.3275 -3.3275 -3.2492 -3.2492 -3.1530 -3.1530 -3.1416 -3.1416 -3.0576 -3.0576 -3.0033 -3.0033 -2.9672 -2.9672 -2.9183 -2.9183 -2.7812 -2.7812 -2.7302 -2.7302 -2.6930 -2.6930 -2.6690 -2.6690 -2.6261 -2.6261 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 0.9998 0.9998 0.9916 0.9916 0.8924 0.8924 0.1857 0.1857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2634-0.5125 ( 11111 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7875 -18.7875 -18.3961 -18.3961 -18.3428 -18.3428 -18.3171 -18.3171 -18.2187 -18.2187 -18.1682 -18.1682 -15.7600 -15.7600 -15.6984 -15.6984 -4.9513 -4.9513 -4.6091 -4.6091 -4.4434 -4.4434 -4.2850 -4.2850 -4.2536 -4.2536 -4.1690 -4.1690 -3.8906 -3.8906 -3.8068 -3.8068 -3.7015 -3.7015 -3.6375 -3.6375 -3.5776 -3.5776 -3.3760 -3.3760 -3.3043 -3.3043 -3.1954 -3.1954 -3.1367 -3.1367 -3.0885 -3.0885 -3.0068 -3.0068 -2.9756 -2.9756 -2.9144 -2.9144 -2.8053 -2.8053 -2.7768 -2.7768 -2.7420 -2.7420 -2.6959 -2.6959 -2.6679 -2.6679 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 0.9935 0.9935 0.9391 0.9391 0.1467 0.1467 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2634-0.2616 ( 11125 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8025 -18.8025 -18.3758 -18.3758 -18.3570 -18.3570 -18.3226 -18.3226 -18.2012 -18.2012 -18.1707 -18.1707 -15.7578 -15.7578 -15.6958 -15.6958 -5.0157 -5.0157 -4.5265 -4.5265 -4.5017 -4.5017 -4.3016 -4.3016 -4.2102 -4.2102 -4.1460 -4.1460 -4.0499 -4.0499 -3.9032 -3.9032 -3.8553 -3.8553 -3.6392 -3.6392 -3.5010 -3.5010 -3.2963 -3.2963 -3.2485 -3.2485 -3.2313 -3.2313 -3.1400 -3.1400 -3.0505 -3.0505 -3.0191 -3.0191 -2.9303 -2.9303 -2.8994 -2.8994 -2.7778 -2.7778 -2.7330 -2.7330 -2.6868 -2.6868 -2.6464 -2.6464 -2.6376 -2.6376 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 0.9997 0.9997 0.9974 0.9974 0.3553 0.3553 0.0538 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5267 0.0216 ( 11108 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7995 -18.7995 -18.3877 -18.3877 -18.3509 -18.3509 -18.3168 -18.3168 -18.2074 -18.2074 -18.1679 -18.1679 -15.7416 -15.7416 -15.7128 -15.7128 -5.0086 -5.0086 -4.5661 -4.5661 -4.3730 -4.3730 -4.2669 -4.2669 -4.2239 -4.2239 -4.2175 -4.2175 -3.9974 -3.9974 -3.9656 -3.9656 -3.6729 -3.6729 -3.6250 -3.6250 -3.5768 -3.5768 -3.4949 -3.4949 -3.2108 -3.2108 -3.1904 -3.1904 -3.1876 -3.1876 -3.0633 -3.0633 -3.0131 -3.0131 -2.9913 -2.9913 -2.8813 -2.8813 -2.7742 -2.7742 -2.7350 -2.7350 -2.6897 -2.6897 -2.6672 -2.6672 -2.5779 -2.5779 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 0.9999 0.9999 0.9959 0.9959 0.9799 0.9799 0.0148 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5267 0.2724 ( 11117 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7864 -18.7864 -18.3793 -18.3793 -18.3647 -18.3647 -18.3140 -18.3140 -18.2148 -18.2148 -18.1713 -18.1713 -15.7446 -15.7446 -15.7152 -15.7152 -4.9463 -4.9463 -4.5440 -4.5440 -4.3882 -4.3882 -4.2245 -4.2245 -4.2019 -4.2019 -4.1289 -4.1289 -4.0011 -4.0011 -3.8815 -3.8815 -3.7505 -3.7505 -3.6849 -3.6849 -3.6395 -3.6395 -3.4031 -3.4031 -3.2304 -3.2304 -3.2138 -3.2138 -3.1506 -3.1506 -3.1288 -3.1288 -3.0111 -3.0111 -2.9683 -2.9683 -2.9375 -2.9375 -2.8317 -2.8317 -2.7451 -2.7451 -2.7118 -2.7118 -2.6760 -2.6760 -2.6270 -2.6270 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 0.9952 0.9952 0.9002 0.9002 0.4839 0.4839 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5267-0.4801 ( 11138 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7722 -18.7722 -18.3910 -18.3910 -18.3588 -18.3588 -18.3064 -18.3064 -18.2312 -18.2312 -18.1712 -18.1712 -15.7476 -15.7476 -15.7175 -15.7175 -4.8711 -4.8711 -4.5033 -4.5033 -4.4465 -4.4465 -4.2076 -4.2076 -4.1055 -4.1055 -4.0773 -4.0773 -3.9490 -3.9490 -3.8735 -3.8735 -3.7933 -3.7933 -3.6711 -3.6711 -3.5928 -3.5928 -3.4964 -3.4964 -3.3423 -3.3423 -3.2959 -3.2959 -3.1001 -3.1001 -3.0796 -3.0796 -3.0111 -3.0111 -2.9709 -2.9709 -2.9238 -2.9238 -2.8483 -2.8483 -2.7982 -2.7982 -2.7408 -2.7408 -2.7086 -2.7086 -2.6746 -2.6746 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 0.9952 0.9952 0.9162 0.9162 0.2557 0.2557 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0828-0.0108 ( 11126 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8175 -18.8175 -18.3684 -18.3684 -18.3537 -18.3537 -18.3274 -18.3274 -18.1902 -18.1902 -18.1719 -18.1719 -15.7556 -15.7556 -15.6936 -15.6936 -5.0555 -5.0555 -4.4994 -4.4994 -4.3916 -4.3916 -4.3747 -4.3747 -4.2812 -4.2812 -4.2080 -4.2080 -4.1740 -4.1740 -3.9969 -3.9969 -3.7934 -3.7934 -3.6225 -3.6225 -3.4408 -3.4408 -3.3641 -3.3641 -3.2694 -3.2694 -3.1716 -3.1716 -3.1541 -3.1541 -3.0869 -3.0869 -2.9245 -2.9245 -2.9066 -2.9066 -2.8830 -2.8830 -2.7183 -2.7183 -2.6842 -2.6842 -2.6548 -2.6548 -2.6397 -2.6397 -2.5875 -2.5875 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 0.2646 0.2646 0.0879 0.0879 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0828 0.2401 ( 11113 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8038 -18.8038 -18.3736 -18.3736 -18.3539 -18.3539 -18.3259 -18.3259 -18.2001 -18.2001 -18.1723 -18.1723 -15.7578 -15.7578 -15.6962 -15.6962 -5.0067 -5.0067 -4.5298 -4.5298 -4.4130 -4.4130 -4.3298 -4.3298 -4.2618 -4.2618 -4.1829 -4.1829 -4.1233 -4.1233 -3.9494 -3.9494 -3.7611 -3.7611 -3.5706 -3.5706 -3.5015 -3.5015 -3.3275 -3.3275 -3.2492 -3.2492 -3.1530 -3.1530 -3.1416 -3.1416 -3.0576 -3.0576 -3.0033 -3.0033 -2.9672 -2.9672 -2.9183 -2.9183 -2.7812 -2.7812 -2.7302 -2.7302 -2.6930 -2.6930 -2.6690 -2.6690 -2.6261 -2.6261 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 0.9998 0.9998 0.9916 0.9916 0.8924 0.8924 0.1857 0.1857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0828-0.5125 ( 11111 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7875 -18.7875 -18.3961 -18.3961 -18.3428 -18.3428 -18.3171 -18.3171 -18.2187 -18.2187 -18.1682 -18.1682 -15.7600 -15.7600 -15.6984 -15.6984 -4.9513 -4.9513 -4.6091 -4.6091 -4.4434 -4.4434 -4.2850 -4.2850 -4.2536 -4.2536 -4.1690 -4.1690 -3.8906 -3.8906 -3.8068 -3.8068 -3.7015 -3.7015 -3.6375 -3.6375 -3.5776 -3.5776 -3.3760 -3.3760 -3.3043 -3.3043 -3.1954 -3.1954 -3.1367 -3.1367 -3.0885 -3.0885 -3.0068 -3.0068 -2.9756 -2.9756 -2.9144 -2.9144 -2.8053 -2.8053 -2.7768 -2.7768 -2.7420 -2.7420 -2.6959 -2.6959 -2.6679 -2.6679 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 0.9935 0.9935 0.9391 0.9391 0.1467 0.1467 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0828-0.2616 ( 11125 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8025 -18.8025 -18.3758 -18.3758 -18.3570 -18.3570 -18.3226 -18.3226 -18.2012 -18.2012 -18.1707 -18.1707 -15.7578 -15.7578 -15.6958 -15.6958 -5.0157 -5.0157 -4.5265 -4.5265 -4.5017 -4.5017 -4.3016 -4.3016 -4.2102 -4.2102 -4.1460 -4.1460 -4.0499 -4.0499 -3.9032 -3.9032 -3.8553 -3.8553 -3.6392 -3.6392 -3.5010 -3.5010 -3.2963 -3.2963 -3.2485 -3.2485 -3.2313 -3.2313 -3.1400 -3.1400 -3.0505 -3.0505 -3.0191 -3.0191 -2.9303 -2.9303 -2.8994 -2.8994 -2.7778 -2.7778 -2.7330 -2.7330 -2.6868 -2.6868 -2.6464 -2.6464 -2.6376 -2.6376 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 0.9997 0.9997 0.9974 0.9974 0.3553 0.3553 0.0537 0.0537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1806-0.0216 ( 11135 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.8063 -18.8063 -18.3601 -18.3601 -18.3589 -18.3589 -18.3328 -18.3328 -18.1902 -18.1902 -18.1807 -18.1807 -15.7575 -15.7575 -15.6976 -15.6976 -5.0417 -5.0417 -4.5021 -4.5021 -4.3682 -4.3682 -4.3454 -4.3454 -4.3025 -4.3025 -4.2266 -4.2266 -4.0952 -4.0952 -3.8371 -3.8371 -3.7804 -3.7804 -3.7155 -3.7155 -3.3873 -3.3873 -3.3364 -3.3364 -3.1951 -3.1951 -3.1705 -3.1705 -3.1393 -3.1393 -3.0585 -3.0585 -3.0528 -3.0528 -2.9387 -2.9387 -2.8817 -2.8817 -2.8029 -2.8029 -2.7340 -2.7340 -2.7158 -2.7158 -2.6644 -2.6644 -2.6466 -2.6466 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 0.9999 0.9999 0.9998 0.9998 0.5056 0.5056 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1806 0.2293 ( 11117 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7934 -18.7934 -18.3761 -18.3761 -18.3446 -18.3446 -18.3332 -18.3332 -18.1959 -18.1959 -18.1856 -18.1856 -15.7608 -15.7608 -15.6999 -15.6999 -4.9843 -4.9843 -4.4898 -4.4898 -4.3952 -4.3952 -4.3221 -4.3221 -4.2829 -4.2829 -4.1194 -4.1194 -4.1076 -4.1076 -3.8726 -3.8726 -3.6883 -3.6883 -3.6072 -3.6072 -3.4302 -3.4302 -3.3704 -3.3704 -3.2649 -3.2649 -3.1713 -3.1713 -3.1572 -3.1572 -3.1421 -3.1421 -3.0092 -3.0092 -3.0004 -3.0004 -2.8774 -2.8774 -2.8641 -2.8641 -2.7689 -2.7689 -2.7502 -2.7502 -2.6920 -2.6920 -2.6291 -2.6291 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 0.9945 0.9945 0.9896 0.9896 0.0112 0.0112 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1806-0.5233 ( 11133 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7769 -18.7769 -18.3982 -18.3982 -18.3339 -18.3339 -18.3265 -18.3265 -18.2149 -18.2149 -18.1793 -18.1793 -15.7633 -15.7633 -15.7022 -15.7022 -4.9207 -4.9207 -4.5753 -4.5753 -4.3732 -4.3732 -4.2601 -4.2601 -4.2132 -4.2132 -4.1584 -4.1584 -3.8994 -3.8994 -3.7877 -3.7877 -3.7174 -3.7174 -3.5686 -3.5686 -3.5126 -3.5126 -3.4714 -3.4714 -3.3628 -3.3628 -3.2833 -3.2833 -3.1506 -3.1506 -3.0459 -3.0459 -2.9960 -2.9960 -2.9890 -2.9890 -2.9209 -2.9209 -2.9067 -2.9067 -2.7796 -2.7796 -2.7617 -2.7617 -2.7168 -2.7168 -2.6849 -2.6849 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 0.9996 0.9996 0.9857 0.9857 0.9763 0.9763 0.2161 0.2161 0.0888 0.0888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1806-0.2724 ( 11131 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7910 -18.7910 -18.3799 -18.3799 -18.3447 -18.3447 -18.3351 -18.3351 -18.1959 -18.1959 -18.1830 -18.1830 -15.7600 -15.7600 -15.6998 -15.6998 -4.9982 -4.9982 -4.5216 -4.5216 -4.4197 -4.4197 -4.2703 -4.2703 -4.2024 -4.2024 -4.0914 -4.0914 -4.0223 -4.0223 -3.9789 -3.9789 -3.8616 -3.8616 -3.6143 -3.6143 -3.3738 -3.3738 -3.3294 -3.3294 -3.2547 -3.2547 -3.2015 -3.2015 -3.1136 -3.1136 -3.0782 -3.0782 -3.0566 -3.0566 -3.0069 -3.0069 -2.9062 -2.9062 -2.8393 -2.8393 -2.7698 -2.7698 -2.7399 -2.7399 -2.6966 -2.6966 -2.6511 -2.6511 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 0.9998 0.9998 0.9936 0.9936 0.0856 0.0856 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6095 0.0108 ( 11128 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7876 -18.7876 -18.3794 -18.3794 -18.3595 -18.3595 -18.3216 -18.3216 -18.2044 -18.2044 -18.1776 -18.1776 -15.7429 -15.7429 -15.7174 -15.7174 -4.9889 -4.9889 -4.5489 -4.5489 -4.4533 -4.4533 -4.2310 -4.2310 -4.1924 -4.1924 -4.0987 -4.0987 -3.9951 -3.9951 -3.8520 -3.8520 -3.7419 -3.7419 -3.5970 -3.5970 -3.5447 -3.5447 -3.4334 -3.4334 -3.2581 -3.2581 -3.1903 -3.1903 -3.1367 -3.1367 -3.0848 -3.0848 -3.0525 -3.0525 -2.9835 -2.9835 -2.9473 -2.9473 -2.8163 -2.8163 -2.7799 -2.7799 -2.7397 -2.7397 -2.7214 -2.7214 -2.6371 -2.6371 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 0.9998 0.9998 0.9650 0.9650 0.6587 0.6587 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6095 0.2616 ( 11131 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7754 -18.7754 -18.3842 -18.3842 -18.3541 -18.3541 -18.3232 -18.3232 -18.2074 -18.2074 -18.1855 -18.1855 -15.7470 -15.7470 -15.7195 -15.7195 -4.9164 -4.9164 -4.4794 -4.4794 -4.3955 -4.3955 -4.2295 -4.2295 -4.1412 -4.1412 -4.1191 -4.1191 -3.9756 -3.9756 -3.9322 -3.9322 -3.6771 -3.6771 -3.6284 -3.6284 -3.5601 -3.5601 -3.4254 -3.4254 -3.3239 -3.3239 -3.2278 -3.2278 -3.1462 -3.1462 -3.1170 -3.1170 -3.0679 -3.0679 -3.0038 -3.0038 -2.9034 -2.9034 -2.8591 -2.8591 -2.7947 -2.7947 -2.7693 -2.7693 -2.7498 -2.7498 -2.6324 -2.6324 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 0.9999 0.9999 0.9919 0.9919 0.0711 0.0711 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6095-0.4909 ( 11137 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7609 -18.7609 -18.3977 -18.3977 -18.3454 -18.3454 -18.3193 -18.3193 -18.2213 -18.2213 -18.1852 -18.1852 -15.7499 -15.7499 -15.7224 -15.7224 -4.8322 -4.8322 -4.4491 -4.4491 -4.3362 -4.3362 -4.1619 -4.1619 -4.0796 -4.0796 -4.0701 -4.0701 -3.9643 -3.9643 -3.9468 -3.9468 -3.8525 -3.8525 -3.7022 -3.7022 -3.5432 -3.5432 -3.4475 -3.4475 -3.3307 -3.3307 -3.3040 -3.3040 -3.1327 -3.1327 -3.0605 -3.0605 -3.0222 -3.0222 -3.0045 -3.0045 -2.9675 -2.9675 -2.8759 -2.8759 -2.8243 -2.8243 -2.7817 -2.7817 -2.7228 -2.7228 -2.7138 -2.7138 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 0.9999 0.9999 0.9979 0.9979 0.9923 0.9923 0.8947 0.8947 0.0100 0.0100 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6095-0.2401 ( 11132 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7741 -18.7741 -18.3833 -18.3833 -18.3559 -18.3559 -18.3261 -18.3261 -18.2054 -18.2054 -18.1852 -18.1852 -15.7458 -15.7458 -15.7202 -15.7202 -4.9240 -4.9240 -4.4856 -4.4856 -4.3923 -4.3923 -4.2531 -4.2531 -4.0896 -4.0896 -4.0360 -4.0360 -3.9764 -3.9764 -3.8917 -3.8917 -3.8647 -3.8647 -3.6977 -3.6977 -3.5476 -3.5476 -3.4001 -3.4001 -3.2847 -3.2847 -3.1766 -3.1766 -3.1395 -3.1395 -3.1107 -3.1107 -3.0511 -3.0511 -2.9825 -2.9825 -2.9530 -2.9530 -2.8769 -2.8769 -2.7839 -2.7839 -2.7444 -2.7444 -2.7275 -2.7275 -2.6864 -2.6864 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 0.9997 0.9997 0.9625 0.9625 0.7448 0.7448 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3462 0.0000 ( 11093 PWs) bands (ev): -74.1503 -74.1503 -41.1059 -41.1059 -40.8212 -40.8212 -40.8166 -40.8166 -18.8000 -18.8000 -18.3695 -18.3695 -18.3581 -18.3581 -18.3335 -18.3335 -18.1876 -18.1876 -18.1815 -18.1815 -15.7422 -15.7422 -15.7122 -15.7122 -5.0059 -5.0059 -4.5251 -4.5251 -4.4533 -4.4533 -4.2316 -4.2316 -4.2176 -4.2176 -4.1230 -4.1230 -4.0966 -4.0966 -3.9643 -3.9643 -3.8102 -3.8102 -3.6258 -3.6258 -3.4783 -3.4783 -3.3473 -3.3473 -3.3096 -3.3096 -3.2606 -3.2606 -3.1701 -3.1701 -3.0623 -3.0623 -2.9920 -2.9920 -2.9396 -2.9396 -2.8649 -2.8649 -2.8132 -2.8132 -2.7173 -2.7173 -2.6917 -2.6917 -2.6428 -2.6428 -2.6264 -2.6264 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 0.9999 0.9999 0.9809 0.9809 0.5217 0.5217 0.0045 0.0045 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3462 0.2509 ( 11112 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7868 -18.7868 -18.3726 -18.3726 -18.3543 -18.3543 -18.3373 -18.3373 -18.1975 -18.1975 -18.1821 -18.1821 -15.7445 -15.7445 -15.7152 -15.7152 -4.9435 -4.9435 -4.4878 -4.4878 -4.4425 -4.4425 -4.2188 -4.2188 -4.1712 -4.1712 -4.0970 -4.0970 -4.0266 -4.0266 -4.0062 -4.0062 -3.8262 -3.8262 -3.6258 -3.6258 -3.4780 -3.4780 -3.4565 -3.4565 -3.2987 -3.2987 -3.2000 -3.2000 -3.1343 -3.1343 -3.0825 -3.0825 -3.0264 -3.0264 -2.9594 -2.9594 -2.9036 -2.9036 -2.8080 -2.8080 -2.7688 -2.7688 -2.7342 -2.7342 -2.7009 -2.7009 -2.6286 -2.6286 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 0.9985 0.9985 0.8246 0.8246 0.0720 0.0720 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3462-0.5017 ( 11118 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7725 -18.7725 -18.3904 -18.3904 -18.3395 -18.3395 -18.3338 -18.3338 -18.2172 -18.2172 -18.1775 -18.1775 -15.7468 -15.7468 -15.7183 -15.7183 -4.8681 -4.8681 -4.4698 -4.4698 -4.4227 -4.4227 -4.2142 -4.2142 -4.1725 -4.1725 -4.0758 -4.0758 -3.9688 -3.9688 -3.8645 -3.8645 -3.8167 -3.8167 -3.7446 -3.7446 -3.6317 -3.6317 -3.3500 -3.3500 -3.2939 -3.2939 -3.2162 -3.2162 -3.1436 -3.1436 -3.0774 -3.0774 -3.0246 -3.0246 -2.9869 -2.9869 -2.9617 -2.9617 -2.8119 -2.8119 -2.7962 -2.7962 -2.7652 -2.7652 -2.7334 -2.7334 -2.6709 -2.6709 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 0.9982 0.9982 0.9725 0.9725 0.8472 0.8472 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3462-0.2509 ( 11112 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7868 -18.7868 -18.3726 -18.3726 -18.3543 -18.3543 -18.3373 -18.3373 -18.1975 -18.1975 -18.1821 -18.1821 -15.7445 -15.7445 -15.7152 -15.7152 -4.9435 -4.9435 -4.4878 -4.4878 -4.4425 -4.4425 -4.2188 -4.2188 -4.1712 -4.1712 -4.0970 -4.0970 -4.0266 -4.0266 -4.0062 -4.0062 -3.8262 -3.8262 -3.6258 -3.6258 -3.4780 -3.4780 -3.4565 -3.4565 -3.2987 -3.2987 -3.2000 -3.2000 -3.1343 -3.1343 -3.0825 -3.0825 -3.0264 -3.0264 -2.9594 -2.9594 -2.9036 -2.9036 -2.8080 -2.8080 -2.7688 -2.7688 -2.7342 -2.7342 -2.7009 -2.7009 -2.6286 -2.6286 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 0.9985 0.9985 0.8245 0.8245 0.0720 0.0720 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1656 0.0216 ( 11108 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7995 -18.7995 -18.3877 -18.3877 -18.3509 -18.3509 -18.3168 -18.3168 -18.2074 -18.2074 -18.1679 -18.1679 -15.7416 -15.7416 -15.7128 -15.7128 -5.0086 -5.0086 -4.5661 -4.5661 -4.3730 -4.3730 -4.2669 -4.2669 -4.2239 -4.2239 -4.2175 -4.2175 -3.9974 -3.9974 -3.9656 -3.9656 -3.6729 -3.6729 -3.6250 -3.6250 -3.5768 -3.5768 -3.4949 -3.4949 -3.2108 -3.2108 -3.1904 -3.1904 -3.1876 -3.1876 -3.0633 -3.0633 -3.0131 -3.0131 -2.9913 -2.9913 -2.8813 -2.8813 -2.7742 -2.7742 -2.7350 -2.7350 -2.6897 -2.6897 -2.6672 -2.6672 -2.5779 -2.5779 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 0.9999 0.9999 0.9959 0.9959 0.9799 0.9799 0.0148 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1656 0.2724 ( 11117 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7864 -18.7864 -18.3793 -18.3793 -18.3647 -18.3647 -18.3140 -18.3140 -18.2148 -18.2148 -18.1713 -18.1713 -15.7446 -15.7446 -15.7152 -15.7152 -4.9463 -4.9463 -4.5440 -4.5440 -4.3882 -4.3882 -4.2245 -4.2245 -4.2019 -4.2019 -4.1290 -4.1290 -4.0011 -4.0011 -3.8815 -3.8815 -3.7505 -3.7505 -3.6849 -3.6849 -3.6395 -3.6395 -3.4031 -3.4031 -3.2304 -3.2304 -3.2138 -3.2138 -3.1506 -3.1506 -3.1288 -3.1288 -3.0111 -3.0111 -2.9683 -2.9683 -2.9375 -2.9375 -2.8317 -2.8317 -2.7451 -2.7451 -2.7118 -2.7118 -2.6760 -2.6760 -2.6270 -2.6270 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 0.9952 0.9952 0.9002 0.9002 0.4839 0.4839 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1656-0.4801 ( 11138 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7722 -18.7722 -18.3910 -18.3910 -18.3588 -18.3588 -18.3064 -18.3064 -18.2312 -18.2312 -18.1712 -18.1712 -15.7476 -15.7476 -15.7175 -15.7175 -4.8711 -4.8711 -4.5033 -4.5033 -4.4465 -4.4465 -4.2076 -4.2076 -4.1055 -4.1055 -4.0773 -4.0773 -3.9490 -3.9490 -3.8735 -3.8735 -3.7933 -3.7933 -3.6711 -3.6711 -3.5928 -3.5928 -3.4964 -3.4964 -3.3423 -3.3423 -3.2959 -3.2959 -3.1001 -3.1001 -3.0796 -3.0796 -3.0111 -3.0111 -2.9709 -2.9709 -2.9238 -2.9238 -2.8483 -2.8483 -2.7982 -2.7982 -2.7408 -2.7408 -2.7086 -2.7086 -2.6746 -2.6746 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 0.9952 0.9952 0.9162 0.9162 0.2557 0.2557 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4290 0.0108 ( 11128 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7876 -18.7876 -18.3794 -18.3794 -18.3595 -18.3595 -18.3216 -18.3216 -18.2044 -18.2044 -18.1776 -18.1776 -15.7429 -15.7429 -15.7174 -15.7174 -4.9889 -4.9889 -4.5489 -4.5489 -4.4533 -4.4533 -4.2310 -4.2310 -4.1923 -4.1923 -4.0987 -4.0987 -3.9951 -3.9951 -3.8521 -3.8521 -3.7419 -3.7419 -3.5970 -3.5970 -3.5447 -3.5447 -3.4334 -3.4334 -3.2581 -3.2581 -3.1903 -3.1903 -3.1367 -3.1367 -3.0848 -3.0848 -3.0525 -3.0525 -2.9835 -2.9835 -2.9473 -2.9473 -2.8163 -2.8163 -2.7799 -2.7799 -2.7397 -2.7397 -2.7214 -2.7214 -2.6371 -2.6371 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 0.9998 0.9998 0.9650 0.9650 0.6587 0.6587 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4290 0.2616 ( 11131 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7754 -18.7754 -18.3842 -18.3842 -18.3541 -18.3541 -18.3232 -18.3232 -18.2074 -18.2074 -18.1855 -18.1855 -15.7470 -15.7470 -15.7195 -15.7195 -4.9164 -4.9164 -4.4794 -4.4794 -4.3955 -4.3955 -4.2295 -4.2295 -4.1412 -4.1412 -4.1191 -4.1191 -3.9756 -3.9756 -3.9322 -3.9322 -3.6771 -3.6771 -3.6284 -3.6284 -3.5601 -3.5601 -3.4254 -3.4254 -3.3239 -3.3239 -3.2278 -3.2278 -3.1462 -3.1462 -3.1170 -3.1170 -3.0679 -3.0679 -3.0038 -3.0038 -2.9034 -2.9034 -2.8591 -2.8591 -2.7947 -2.7947 -2.7693 -2.7693 -2.7498 -2.7498 -2.6324 -2.6324 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 0.9999 0.9999 0.9919 0.9919 0.0711 0.0711 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4290-0.4909 ( 11137 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7609 -18.7609 -18.3977 -18.3977 -18.3454 -18.3454 -18.3193 -18.3193 -18.2213 -18.2213 -18.1852 -18.1852 -15.7499 -15.7499 -15.7224 -15.7224 -4.8322 -4.8322 -4.4491 -4.4491 -4.3362 -4.3362 -4.1619 -4.1619 -4.0796 -4.0796 -4.0701 -4.0701 -3.9643 -3.9643 -3.9468 -3.9468 -3.8525 -3.8525 -3.7022 -3.7022 -3.5432 -3.5432 -3.4475 -3.4475 -3.3307 -3.3307 -3.3040 -3.3040 -3.1327 -3.1327 -3.0605 -3.0605 -3.0222 -3.0222 -3.0045 -3.0045 -2.9675 -2.9675 -2.8759 -2.8759 -2.8243 -2.8243 -2.7817 -2.7817 -2.7228 -2.7228 -2.7138 -2.7138 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 0.9999 0.9999 0.9979 0.9979 0.9923 0.9923 0.8947 0.8947 0.0100 0.0100 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4290-0.2401 ( 11132 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7741 -18.7741 -18.3833 -18.3833 -18.3559 -18.3559 -18.3261 -18.3261 -18.2054 -18.2054 -18.1852 -18.1852 -15.7458 -15.7458 -15.7202 -15.7202 -4.9240 -4.9240 -4.4856 -4.4856 -4.3923 -4.3923 -4.2532 -4.2532 -4.0896 -4.0896 -4.0360 -4.0360 -3.9764 -3.9764 -3.8917 -3.8917 -3.8647 -3.8647 -3.6977 -3.6977 -3.5476 -3.5476 -3.4001 -3.4001 -3.2847 -3.2847 -3.1766 -3.1766 -3.1395 -3.1395 -3.1107 -3.1107 -3.0511 -3.0511 -2.9825 -2.9825 -2.9530 -2.9530 -2.8769 -2.8769 -2.7839 -2.7839 -2.7444 -2.7444 -2.7275 -2.7275 -2.6864 -2.6864 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 0.9997 0.9997 0.9625 0.9625 0.7448 0.7448 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3611 0.0431 ( 11112 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7749 -18.7749 -18.3844 -18.3844 -18.3607 -18.3607 -18.3163 -18.3163 -18.2126 -18.2126 -18.1809 -18.1809 -15.7434 -15.7434 -15.7228 -15.7228 -4.9534 -4.9534 -4.5702 -4.5702 -4.4737 -4.4737 -4.2962 -4.2962 -4.0705 -4.0705 -4.0016 -4.0016 -3.9257 -3.9257 -3.8527 -3.8527 -3.7540 -3.7540 -3.5325 -3.5325 -3.4594 -3.4594 -3.3353 -3.3353 -3.2793 -3.2793 -3.2351 -3.2351 -3.1630 -3.1630 -3.1307 -3.1307 -3.0724 -3.0724 -3.0580 -3.0580 -2.9928 -2.9928 -2.8741 -2.8741 -2.8468 -2.8468 -2.7477 -2.7477 -2.7473 -2.7473 -2.7070 -2.7070 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 0.9999 0.9999 0.9998 0.9998 0.9820 0.9820 0.0088 0.0088 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3611 0.2940 ( 11143 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7623 -18.7623 -18.3942 -18.3942 -18.3463 -18.3463 -18.3244 -18.3244 -18.2060 -18.2060 -18.1963 -18.1963 -15.7477 -15.7477 -15.7251 -15.7251 -4.8799 -4.8799 -4.4893 -4.4893 -4.3610 -4.3610 -4.2430 -4.2430 -4.0476 -4.0476 -3.9959 -3.9959 -3.9830 -3.9830 -3.9249 -3.9249 -3.7494 -3.7494 -3.6118 -3.6118 -3.4893 -3.4893 -3.3935 -3.3935 -3.3349 -3.3349 -3.2993 -3.2993 -3.2204 -3.2204 -3.0840 -3.0840 -3.0428 -3.0428 -3.0178 -3.0178 -2.9366 -2.9366 -2.9289 -2.9289 -2.8391 -2.8391 -2.7674 -2.7674 -2.7549 -2.7549 -2.7303 -2.7303 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 0.9995 0.9995 0.9971 0.9971 0.4667 0.4667 0.3328 0.3328 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3611-0.4586 ( 11136 PWs) bands (ev): -74.1503 -74.1503 -41.1060 -41.1060 -40.8212 -40.8212 -40.8167 -40.8167 -18.7486 -18.7486 -18.4073 -18.4073 -18.3292 -18.3292 -18.3279 -18.3279 -18.2154 -18.2154 -18.2005 -18.2005 -15.7518 -15.7518 -15.7275 -15.7275 -4.7913 -4.7913 -4.3477 -4.3477 -4.2232 -4.2232 -4.1532 -4.1532 -4.0656 -4.0656 -4.0632 -4.0632 -4.0434 -4.0434 -3.9809 -3.9809 -3.8010 -3.8010 -3.6358 -3.6358 -3.6058 -3.6058 -3.4637 -3.4637 -3.3389 -3.3389 -3.3332 -3.3332 -3.2440 -3.2440 -3.0547 -3.0547 -3.0111 -3.0111 -2.9952 -2.9952 -2.9042 -2.9042 -2.8989 -2.8989 -2.8423 -2.8423 -2.8365 -2.8365 -2.7744 -2.7744 -2.7618 -2.7618 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 0.9998 0.9998 0.9952 0.9952 0.9849 0.9849 0.0751 0.0751 0.0520 0.0520 0.0009 0.0009 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.9384 ev ! total energy = -388.36305534 Ry Harris-Foulkes estimate = -388.36305534 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -290.72819813 Ry hartree contribution = 160.37489775 Ry xc contribution = -80.97248022 Ry ewald contribution = -177.03586709 Ry smearing contrib. (-TS) = -0.00140765 Ry convergence has been achieved in 36 iterations Writing output data file MgxClO3x2.save init_run : 3.82s CPU 3.91s WALL ( 1 calls) electrons : 384.70s CPU 389.40s WALL ( 1 calls) Called by init_run: wfcinit : 3.33s CPU 3.37s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 325.77s CPU 329.71s WALL ( 36 calls) sum_band : 55.38s CPU 56.08s WALL ( 36 calls) v_of_rho : 0.44s CPU 0.45s WALL ( 37 calls) v_h : 0.04s CPU 0.04s WALL ( 37 calls) v_xc : 0.40s CPU 0.41s WALL ( 37 calls) newd : 2.53s CPU 2.55s WALL ( 37 calls) mix_rho : 0.35s CPU 0.35s WALL ( 36 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.73s WALL ( 2628 calls) cegterg : 318.89s CPU 321.91s WALL ( 1296 calls) Called by sum_band: sum_band:bec : 3.94s CPU 3.87s WALL ( 1296 calls) addusdens : 2.10s CPU 2.10s WALL ( 36 calls) Called by *egterg: h_psi : 219.18s CPU 221.81s WALL ( 4346 calls) s_psi : 6.05s CPU 6.16s WALL ( 4346 calls) g_psi : 0.20s CPU 0.24s WALL ( 3014 calls) cdiaghg : 68.78s CPU 69.05s WALL ( 4310 calls) cegterg:over : 9.41s CPU 9.42s WALL ( 3014 calls) cegterg:upda : 5.98s CPU 6.04s WALL ( 3014 calls) cegterg:last : 3.36s CPU 3.34s WALL ( 1368 calls) cdiaghg:chol : 2.51s CPU 2.61s WALL ( 4310 calls) cdiaghg:inve : 1.61s CPU 1.68s WALL ( 4310 calls) cdiaghg:para : 4.45s CPU 4.41s WALL ( 8620 calls) Called by h_psi: h_psi:vloc : 202.63s CPU 205.33s WALL ( 4346 calls) h_psi:vnl : 16.03s CPU 15.97s WALL ( 4346 calls) add_vuspsi : 7.34s CPU 7.22s WALL ( 4346 calls) General routines calbec : 12.14s CPU 12.29s WALL ( 5642 calls) fft : 1.13s CPU 1.16s WALL ( 1131 calls) ffts : 0.16s CPU 0.15s WALL ( 292 calls) fftw : 235.59s CPU 238.74s WALL ( 1058688 calls) interpolate : 0.46s CPU 0.46s WALL ( 292 calls) Parallel routines fft_scatter : 173.31s CPU 175.65s WALL ( 1060111 calls) PWSCF : 6m37.53s CPU 6m45.53s WALL This run was terminated on: 6:35: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=