Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:39:25 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 59 59 16 5049 5049 700 Max 60 60 17 5064 5064 705 Sum 4315 4315 1159 364265 364265 50535 bravais-lattice index = 14 lattice parameter (alat) = 10.5201 a.u. unit-cell volume = 2580.2425 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.520105 celldm(2)= 1.193282 celldm(3)= 1.857194 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 1.193282 0.000000 ) a(3) = ( 0.000000 0.000000 1.857194 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.838025 -0.000000 ) b(3) = ( 0.000000 0.000000 0.538447 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.1794822), wk = 0.0555556 k( 3) = ( 0.0000000 0.2793417 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2793417 0.1794822), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1794822), wk = 0.1111111 k( 7) = ( 0.2500000 0.2793417 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2793417 0.1794822), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1794822), wk = 0.0555556 k( 11) = ( -0.5000000 0.2793417 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2793417 0.1794822), wk = 0.0555556 k( 13) = ( 0.0000000 0.2793417 -0.1794822), wk = 0.0555556 k( 14) = ( -0.2500000 0.2793417 -0.1794822), wk = 0.1111111 k( 15) = ( 0.5000000 0.2793417 -0.1794822), wk = 0.0555556 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 = 0.0555556 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 = 0.1111111 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 = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 364265 G-vectors FFT dimensions: ( 72, 81, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.88 Mb ( 1286, 96) NL pseudopotentials 3.06 Mb ( 643, 312) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 5058) G-vector shells 0.02 Mb ( 2559) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.54 Mb ( 1286, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.91 Mb ( 312, 2, 96) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 79.96277, renormalised to 80.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 93.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 22.2 secs total energy = -386.90872300 Ry Harris-Foulkes estimate = -389.14193667 Ry estimated scf accuracy < 2.90095684 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 4.0 total cpu time spent up to now is 40.1 secs total energy = -387.29519013 Ry Harris-Foulkes estimate = -389.35428267 Ry estimated scf accuracy < 4.56608133 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 3.1 total cpu time spent up to now is 53.7 secs total energy = -388.26734985 Ry Harris-Foulkes estimate = -388.29384649 Ry estimated scf accuracy < 0.05868215 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-05, avg # of iterations = 5.5 total cpu time spent up to now is 70.2 secs total energy = -388.28537964 Ry Harris-Foulkes estimate = -388.28740653 Ry estimated scf accuracy < 0.00447696 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-06, avg # of iterations = 6.1 total cpu time spent up to now is 85.7 secs total energy = -388.28568111 Ry Harris-Foulkes estimate = -388.28602306 Ry estimated scf accuracy < 0.00056344 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-07, avg # of iterations = 4.6 total cpu time spent up to now is 102.6 secs total energy = -388.28585223 Ry Harris-Foulkes estimate = -388.28589425 Ry estimated scf accuracy < 0.00008884 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.0 total cpu time spent up to now is 117.2 secs total energy = -388.28587461 Ry Harris-Foulkes estimate = -388.28587612 Ry estimated scf accuracy < 0.00000319 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 2.7 total cpu time spent up to now is 130.5 secs total energy = -388.28587534 Ry Harris-Foulkes estimate = -388.28587538 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.6 total cpu time spent up to now is 147.4 secs total energy = -388.28587541 Ry Harris-Foulkes estimate = -388.28587542 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 2.1 total cpu time spent up to now is 158.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 45619 PWs) bands (ev): -43.2099 -43.2099 -43.2097 -43.2097 -43.1870 -43.1870 -43.1869 -43.1869 -43.1673 -43.1673 -43.1672 -43.1672 -43.1483 -43.1483 -43.1482 -43.1482 -17.3760 -17.3760 -17.3748 -17.3748 -17.2793 -17.2793 -17.2784 -17.2784 -10.3833 -10.3833 -10.3245 -10.3245 -10.2157 -10.2157 -10.1605 -10.1605 -4.7675 -4.7675 -4.7621 -4.7621 -4.7594 -4.7594 -4.7547 -4.7547 -2.1473 -2.1473 -2.1226 -2.1226 -1.7457 -1.7457 -1.7117 -1.7117 -1.6462 -1.6462 -1.4223 -1.4223 -1.3321 -1.3321 -1.0835 -1.0835 -1.0430 -1.0430 -0.9331 -0.9331 -0.8932 -0.8932 -0.6218 -0.6218 -0.5798 -0.5798 -0.4017 -0.4017 -0.3416 -0.3416 -0.1295 -0.1295 -0.1000 -0.1000 0.2926 0.2926 0.4410 0.4410 0.4863 0.4863 4.6194 4.6194 5.3709 5.3709 5.8216 5.8216 6.1775 6.1775 6.8034 6.8034 6.9471 6.9471 7.0989 7.0989 7.1539 7.1539 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 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 0.1795 ( 45513 PWs) bands (ev): -43.2099 -43.2099 -43.2097 -43.2097 -43.1870 -43.1870 -43.1869 -43.1869 -43.1673 -43.1673 -43.1672 -43.1672 -43.1483 -43.1483 -43.1482 -43.1482 -17.3757 -17.3757 -17.3751 -17.3751 -17.2791 -17.2791 -17.2786 -17.2786 -10.3722 -10.3722 -10.3442 -10.3442 -10.1968 -10.1968 -10.1706 -10.1706 -4.7761 -4.7761 -4.7736 -4.7736 -4.7489 -4.7489 -4.7467 -4.7467 -2.1411 -2.1411 -2.1288 -2.1288 -1.7301 -1.7301 -1.7125 -1.7125 -1.6302 -1.6302 -1.5441 -1.5441 -1.2577 -1.2577 -1.1471 -1.1471 -0.9278 -0.9278 -0.9224 -0.9224 -0.8585 -0.8585 -0.6823 -0.6823 -0.5153 -0.5153 -0.3988 -0.3988 -0.3512 -0.3512 -0.2332 -0.2332 0.0289 0.0289 0.2516 0.2516 0.3792 0.3792 0.4446 0.4446 4.9400 4.9400 5.5325 5.5325 5.5519 5.5519 5.9197 5.9197 6.8129 6.8129 6.9245 6.9245 7.1914 7.1914 7.2783 7.2784 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 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 0.2793-0.0000 ( 45478 PWs) bands (ev): -43.2099 -43.2099 -43.2097 -43.2097 -43.1870 -43.1870 -43.1869 -43.1869 -43.1673 -43.1673 -43.1672 -43.1672 -43.1483 -43.1483 -43.1482 -43.1482 -17.3749 -17.3749 -17.3743 -17.3743 -17.2794 -17.2794 -17.2789 -17.2789 -10.3519 -10.3519 -10.2868 -10.2868 -10.2696 -10.2696 -10.2040 -10.2040 -4.7515 -4.7515 -4.7455 -4.7455 -4.6995 -4.6995 -4.6784 -4.6784 -2.1259 -2.1259 -2.1144 -2.1144 -1.8852 -1.8852 -1.7655 -1.7655 -1.5840 -1.5840 -1.5330 -1.5330 -1.3618 -1.3618 -1.1850 -1.1850 -0.9788 -0.9788 -0.9452 -0.9452 -0.8371 -0.8371 -0.7192 -0.7192 -0.3878 -0.3878 -0.3162 -0.3162 -0.2416 -0.2416 -0.0819 -0.0819 -0.0501 -0.0501 0.0883 0.0883 0.2497 0.2497 0.3542 0.3542 5.3419 5.3419 5.8543 5.8543 5.9780 5.9780 6.1246 6.1246 6.2570 6.2570 6.4524 6.4524 7.0177 7.0177 7.4647 7.4649 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 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 0.2793 0.1795 ( 45518 PWs) bands (ev): -43.2099 -43.2099 -43.2097 -43.2097 -43.1870 -43.1870 -43.1869 -43.1869 -43.1673 -43.1673 -43.1672 -43.1672 -43.1483 -43.1483 -43.1482 -43.1482 -17.3748 -17.3748 -17.3744 -17.3744 -17.2793 -17.2793 -17.2790 -17.2790 -10.3428 -10.3428 -10.3168 -10.3168 -10.2395 -10.2395 -10.2133 -10.2133 -4.7442 -4.7442 -4.7377 -4.7377 -4.7041 -4.7041 -4.6905 -4.6905 -2.1229 -2.1229 -2.1171 -2.1171 -1.8335 -1.8335 -1.7286 -1.7286 -1.6885 -1.6885 -1.6387 -1.6387 -1.2038 -1.2038 -1.1389 -1.1389 -1.0034 -1.0034 -0.9808 -0.9808 -0.8176 -0.8176 -0.7613 -0.7613 -0.3495 -0.3495 -0.3015 -0.3015 -0.2131 -0.2131 -0.1532 -0.1532 -0.0392 -0.0392 0.0602 0.0602 0.2649 0.2649 0.3387 0.3387 5.4499 5.4499 5.6510 5.6510 6.0171 6.0171 6.0261 6.0261 6.3015 6.3015 6.5313 6.5313 7.1545 7.1545 7.5486 7.5486 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 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 ( 45518 PWs) bands (ev): -43.2065 -43.2065 -43.2064 -43.2064 -43.1904 -43.1904 -43.1903 -43.1903 -43.1645 -43.1645 -43.1644 -43.1644 -43.1511 -43.1511 -43.1510 -43.1510 -17.3619 -17.3619 -17.3607 -17.3607 -17.2935 -17.2935 -17.2926 -17.2926 -10.3464 -10.3464 -10.3026 -10.3026 -10.2254 -10.2254 -10.1884 -10.1884 -4.7813 -4.7813 -4.7787 -4.7787 -4.7705 -4.7705 -4.7691 -4.7691 -1.9800 -1.9800 -1.9596 -1.9596 -1.7924 -1.7924 -1.6938 -1.6938 -1.6438 -1.6438 -1.5268 -1.5268 -1.2825 -1.2825 -1.1924 -1.1924 -1.0973 -1.0973 -1.0390 -1.0390 -0.8954 -0.8954 -0.7498 -0.7498 -0.4910 -0.4910 -0.4183 -0.4183 -0.3633 -0.3633 -0.1624 -0.1624 -0.0550 -0.0550 0.1571 0.1571 0.2478 0.2478 0.3312 0.3312 5.2460 5.2460 5.9268 5.9268 6.0279 6.0279 6.5553 6.5553 6.5895 6.5895 6.8425 6.8425 6.9179 6.9180 6.9348 6.9349 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 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 0.1795 ( 45558 PWs) bands (ev): -43.2065 -43.2065 -43.2064 -43.2064 -43.1904 -43.1904 -43.1903 -43.1903 -43.1645 -43.1645 -43.1644 -43.1644 -43.1511 -43.1511 -43.1510 -43.1510 -17.3616 -17.3616 -17.3610 -17.3610 -17.2933 -17.2933 -17.2928 -17.2928 -10.3380 -10.3380 -10.3171 -10.3171 -10.2125 -10.2125 -10.1951 -10.1951 -4.7867 -4.7867 -4.7823 -4.7823 -4.7680 -4.7680 -4.7636 -4.7636 -1.9757 -1.9757 -1.9640 -1.9640 -1.7597 -1.7597 -1.6918 -1.6918 -1.6341 -1.6341 -1.5777 -1.5777 -1.2493 -1.2493 -1.1546 -1.1546 -1.1105 -1.1105 -1.0489 -1.0489 -0.9011 -0.9011 -0.8156 -0.8156 -0.4941 -0.4941 -0.4305 -0.4305 -0.3244 -0.3244 -0.1835 -0.1835 -0.0200 -0.0200 0.1270 0.1270 0.2242 0.2242 0.3717 0.3717 5.4818 5.4818 5.9102 5.9102 6.0608 6.0608 6.2367 6.2367 6.5910 6.5910 6.7894 6.7894 7.0902 7.0902 7.2393 7.2393 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 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 0.2793-0.0000 ( 45558 PWs) bands (ev): -43.2065 -43.2065 -43.2064 -43.2064 -43.1904 -43.1904 -43.1903 -43.1903 -43.1645 -43.1645 -43.1644 -43.1644 -43.1511 -43.1511 -43.1510 -43.1510 -17.3610 -17.3610 -17.3603 -17.3603 -17.2934 -17.2934 -17.2929 -17.2929 -10.3255 -10.3255 -10.2772 -10.2772 -10.2664 -10.2664 -10.2193 -10.2193 -4.7663 -4.7663 -4.7603 -4.7603 -4.7112 -4.7112 -4.6964 -4.6964 -1.9767 -1.9767 -1.9476 -1.9476 -1.9041 -1.9041 -1.8511 -1.8511 -1.5860 -1.5860 -1.5347 -1.5347 -1.3641 -1.3641 -1.2325 -1.2325 -1.1360 -1.1360 -1.0595 -1.0595 -0.8667 -0.8667 -0.8287 -0.8287 -0.4401 -0.4401 -0.3785 -0.3785 -0.2212 -0.2212 -0.1383 -0.1383 -0.0045 -0.0045 0.0481 0.0481 0.2087 0.2087 0.4187 0.4187 5.7435 5.7435 6.2662 6.2662 6.2845 6.2845 6.5465 6.5465 6.5829 6.5829 6.7511 6.7511 6.8064 6.8064 7.1324 7.1325 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 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 0.2793 0.1795 ( 45549 PWs) bands (ev): -43.2065 -43.2065 -43.2064 -43.2064 -43.1904 -43.1904 -43.1903 -43.1903 -43.1645 -43.1645 -43.1644 -43.1644 -43.1511 -43.1511 -43.1510 -43.1510 -17.3608 -17.3608 -17.3605 -17.3605 -17.2933 -17.2933 -17.2930 -17.2930 -10.3185 -10.3185 -10.2992 -10.2992 -10.2447 -10.2447 -10.2260 -10.2260 -4.7550 -4.7550 -4.7482 -4.7482 -4.7215 -4.7215 -4.7103 -4.7103 -1.9589 -1.9589 -1.9482 -1.9482 -1.8601 -1.8601 -1.7969 -1.7969 -1.6839 -1.6839 -1.6493 -1.6493 -1.2989 -1.2989 -1.2365 -1.2365 -1.0810 -1.0810 -1.0062 -1.0062 -0.9133 -0.9133 -0.8790 -0.8790 -0.4353 -0.4353 -0.3850 -0.3850 -0.1979 -0.1979 -0.1357 -0.1357 -0.0322 -0.0322 0.0733 0.0733 0.2511 0.2511 0.3819 0.3819 5.8426 5.8426 6.1042 6.1042 6.3064 6.3064 6.4061 6.4061 6.5958 6.5958 6.7300 6.7300 6.9602 6.9602 7.2363 7.2363 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 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 ( 45618 PWs) bands (ev): -43.1985 -43.1985 -43.1985 -43.1985 -43.1983 -43.1983 -43.1983 -43.1983 -43.1578 -43.1578 -43.1578 -43.1578 -43.1577 -43.1577 -43.1577 -43.1577 -17.3277 -17.3277 -17.3277 -17.3277 -17.3267 -17.3267 -17.3267 -17.3267 -10.2629 -10.2629 -10.2629 -10.2629 -10.2579 -10.2579 -10.2579 -10.2579 -4.7955 -4.7955 -4.7955 -4.7955 -4.7815 -4.7815 -4.7815 -4.7815 -1.8488 -1.8488 -1.8488 -1.8488 -1.6454 -1.6454 -1.6454 -1.6454 -1.5193 -1.5193 -1.5193 -1.5193 -1.4769 -1.4769 -1.4769 -1.4769 -1.0731 -1.0731 -1.0731 -1.0731 -0.9404 -0.9404 -0.9404 -0.9404 -0.4228 -0.4228 -0.4228 -0.4228 -0.2344 -0.2344 -0.2344 -0.2344 -0.0364 -0.0364 -0.0364 -0.0364 0.1365 0.1365 0.1365 0.1365 6.0746 6.0746 6.0746 6.0746 6.1779 6.1779 6.1779 6.1779 6.8530 6.8530 6.8530 6.8530 6.9318 6.9318 6.9318 6.9318 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 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 0.1795 ( 45528 PWs) bands (ev): -43.1985 -43.1985 -43.1985 -43.1985 -43.1983 -43.1983 -43.1983 -43.1983 -43.1578 -43.1578 -43.1578 -43.1578 -43.1577 -43.1577 -43.1577 -43.1577 -17.3275 -17.3275 -17.3275 -17.3275 -17.3269 -17.3269 -17.3269 -17.3269 -10.2616 -10.2616 -10.2616 -10.2616 -10.2591 -10.2591 -10.2591 -10.2591 -4.7921 -4.7921 -4.7921 -4.7921 -4.7851 -4.7851 -4.7851 -4.7851 -1.7871 -1.7871 -1.7870 -1.7870 -1.6749 -1.6749 -1.6749 -1.6749 -1.5195 -1.5195 -1.5195 -1.5195 -1.4920 -1.4920 -1.4920 -1.4920 -1.0698 -1.0698 -1.0698 -1.0698 -1.0010 -1.0010 -1.0010 -1.0010 -0.4124 -0.4124 -0.4123 -0.4123 -0.2781 -0.2781 -0.2781 -0.2781 0.0387 0.0387 0.0387 0.0387 0.1426 0.1426 0.1426 0.1426 6.1773 6.1773 6.1773 6.1773 6.2046 6.2046 6.2046 6.2046 6.7774 6.7774 6.7774 6.7774 6.8514 6.8514 6.8514 6.8514 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 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 0.2793 0.0000 ( 45594 PWs) bands (ev): -43.1985 -43.1985 -43.1985 -43.1985 -43.1983 -43.1983 -43.1983 -43.1983 -43.1578 -43.1578 -43.1578 -43.1578 -43.1577 -43.1577 -43.1577 -43.1577 -17.3274 -17.3274 -17.3273 -17.3273 -17.3265 -17.3265 -17.3265 -17.3265 -10.2739 -10.2739 -10.2739 -10.2739 -10.2582 -10.2582 -10.2582 -10.2582 -4.7826 -4.7826 -4.7763 -4.7763 -4.7176 -4.7176 -4.7155 -4.7155 -1.9797 -1.9797 -1.9610 -1.9610 -1.6591 -1.6591 -1.6120 -1.6120 -1.5277 -1.5277 -1.5231 -1.5231 -1.4896 -1.4896 -1.4609 -1.4609 -1.2825 -1.2825 -1.2439 -1.2439 -0.9277 -0.9277 -0.8649 -0.8649 -0.4519 -0.4519 -0.4130 -0.4130 -0.2287 -0.2287 -0.1902 -0.1902 -0.0425 -0.0425 0.0487 0.0487 0.2903 0.2903 0.3720 0.3720 6.1406 6.1406 6.1517 6.1517 6.3753 6.3753 6.3775 6.3775 7.0669 7.0669 7.0857 7.0858 7.2327 7.2327 7.2582 7.2582 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 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 0.2793 0.1795 ( 45578 PWs) bands (ev): -43.1985 -43.1985 -43.1985 -43.1985 -43.1983 -43.1983 -43.1983 -43.1983 -43.1578 -43.1578 -43.1578 -43.1578 -43.1577 -43.1577 -43.1577 -43.1577 -17.3272 -17.3272 -17.3271 -17.3271 -17.3267 -17.3267 -17.3267 -17.3267 -10.2700 -10.2700 -10.2700 -10.2700 -10.2621 -10.2621 -10.2621 -10.2621 -4.7664 -4.7664 -4.7610 -4.7610 -4.7338 -4.7338 -4.7306 -4.7306 -1.9014 -1.9014 -1.8909 -1.8909 -1.6931 -1.6931 -1.6905 -1.6905 -1.5847 -1.5847 -1.5610 -1.5610 -1.5418 -1.5418 -1.5279 -1.5279 -1.1367 -1.1367 -1.1310 -1.1310 -0.9816 -0.9816 -0.9408 -0.9408 -0.4487 -0.4487 -0.4058 -0.4058 -0.2555 -0.2555 -0.2228 -0.2228 0.0402 0.0402 0.1247 0.1247 0.2661 0.2661 0.3479 0.3479 6.1391 6.1391 6.1395 6.1395 6.3689 6.3689 6.3728 6.3728 7.0602 7.0602 7.0877 7.0877 7.3510 7.3510 7.3651 7.3652 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 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 0.2793-0.1795 ( 45518 PWs) bands (ev): -43.2099 -43.2099 -43.2097 -43.2097 -43.1870 -43.1870 -43.1869 -43.1869 -43.1673 -43.1673 -43.1672 -43.1672 -43.1483 -43.1483 -43.1482 -43.1482 -17.3748 -17.3748 -17.3744 -17.3744 -17.2793 -17.2793 -17.2790 -17.2790 -10.3428 -10.3428 -10.3168 -10.3168 -10.2395 -10.2395 -10.2133 -10.2133 -4.7441 -4.7441 -4.7378 -4.7378 -4.7041 -4.7041 -4.6906 -4.6906 -2.1229 -2.1229 -2.1171 -2.1171 -1.8335 -1.8335 -1.7286 -1.7286 -1.6885 -1.6885 -1.6387 -1.6387 -1.2038 -1.2038 -1.1389 -1.1389 -1.0035 -1.0035 -0.9807 -0.9807 -0.8176 -0.8176 -0.7613 -0.7613 -0.3495 -0.3495 -0.3015 -0.3015 -0.2131 -0.2131 -0.1532 -0.1532 -0.0392 -0.0392 0.0602 0.0602 0.2649 0.2649 0.3387 0.3387 5.4499 5.4499 5.6510 5.6510 6.0171 6.0171 6.0261 6.0261 6.3015 6.3015 6.5313 6.5313 7.1545 7.1545 7.5486 7.5487 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 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 0.2793-0.1795 ( 45549 PWs) bands (ev): -43.2065 -43.2065 -43.2064 -43.2064 -43.1904 -43.1904 -43.1903 -43.1903 -43.1645 -43.1645 -43.1644 -43.1644 -43.1511 -43.1511 -43.1510 -43.1510 -17.3608 -17.3608 -17.3605 -17.3605 -17.2933 -17.2933 -17.2930 -17.2930 -10.3185 -10.3185 -10.2992 -10.2992 -10.2447 -10.2447 -10.2260 -10.2260 -4.7549 -4.7549 -4.7483 -4.7483 -4.7214 -4.7214 -4.7103 -4.7103 -1.9588 -1.9588 -1.9483 -1.9483 -1.8600 -1.8600 -1.7969 -1.7969 -1.6839 -1.6839 -1.6493 -1.6493 -1.2989 -1.2989 -1.2365 -1.2365 -1.0810 -1.0810 -1.0063 -1.0063 -0.9133 -0.9133 -0.8790 -0.8790 -0.4353 -0.4353 -0.3850 -0.3850 -0.1979 -0.1979 -0.1357 -0.1357 -0.0322 -0.0322 0.0733 0.0733 0.2512 0.2512 0.3819 0.3819 5.8426 5.8426 6.1042 6.1042 6.3064 6.3064 6.4061 6.4061 6.5958 6.5958 6.7300 6.7300 6.9602 6.9602 7.2363 7.2363 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 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 0.2793-0.1795 ( 45578 PWs) bands (ev): -43.1985 -43.1985 -43.1985 -43.1985 -43.1983 -43.1983 -43.1983 -43.1983 -43.1578 -43.1578 -43.1578 -43.1578 -43.1577 -43.1577 -43.1577 -43.1577 -17.3272 -17.3272 -17.3271 -17.3271 -17.3267 -17.3267 -17.3267 -17.3267 -10.2700 -10.2700 -10.2700 -10.2700 -10.2621 -10.2621 -10.2621 -10.2621 -4.7664 -4.7664 -4.7610 -4.7610 -4.7338 -4.7338 -4.7306 -4.7306 -1.9014 -1.9014 -1.8909 -1.8909 -1.6931 -1.6931 -1.6905 -1.6905 -1.5847 -1.5847 -1.5610 -1.5610 -1.5418 -1.5418 -1.5278 -1.5278 -1.1368 -1.1368 -1.1310 -1.1310 -0.9816 -0.9816 -0.9408 -0.9408 -0.4487 -0.4487 -0.4058 -0.4058 -0.2555 -0.2555 -0.2228 -0.2228 0.0402 0.0402 0.1247 0.1247 0.2661 0.2661 0.3479 0.3479 6.1391 6.1391 6.1395 6.1395 6.3689 6.3689 6.3728 6.3728 7.0602 7.0602 7.0877 7.0877 7.3510 7.3510 7.3651 7.3653 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 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 1.2243 ev ! total energy = -388.28587541 Ry Harris-Foulkes estimate = -388.28587542 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -236.51554092 Ry hartree contribution = 135.18754957 Ry xc contribution = -125.71107372 Ry ewald contribution = -161.24681035 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Li2HIO.save init_run : 6.38s CPU 6.55s WALL ( 1 calls) electrons : 144.96s CPU 150.60s WALL ( 1 calls) Called by init_run: wfcinit : 5.76s CPU 5.82s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 127.05s CPU 131.43s WALL ( 10 calls) sum_band : 16.54s CPU 17.21s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.17s CPU 1.75s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.67s WALL ( 315 calls) cegterg : 120.50s CPU 124.78s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.95s WALL ( 150 calls) addusdens : 0.72s CPU 1.25s WALL ( 10 calls) Called by *egterg: h_psi : 85.73s CPU 86.47s WALL ( 757 calls) s_psi : 6.32s CPU 6.32s WALL ( 757 calls) g_psi : 0.18s CPU 0.22s WALL ( 592 calls) cdiaghg : 14.89s CPU 14.91s WALL ( 742 calls) cegterg:over : 7.04s CPU 6.99s WALL ( 592 calls) cegterg:upda : 6.60s CPU 6.65s WALL ( 592 calls) cegterg:last : 2.24s CPU 2.24s WALL ( 150 calls) cdiaghg:chol : 0.66s CPU 0.69s WALL ( 742 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 742 calls) cdiaghg:para : 0.93s CPU 0.97s WALL ( 1484 calls) Called by h_psi: h_psi:vloc : 71.76s CPU 72.62s WALL ( 757 calls) h_psi:vnl : 13.32s CPU 13.25s WALL ( 757 calls) add_vuspsi : 6.50s CPU 6.53s WALL ( 757 calls) General routines calbec : 8.88s CPU 8.80s WALL ( 907 calls) fft : 0.23s CPU 0.22s WALL ( 205 calls) fftw : 79.91s CPU 80.82s WALL ( 202660 calls) Parallel routines fft_scatter : 39.16s CPU 40.11s WALL ( 202865 calls) PWSCF : 2m43.37s CPU 2m51.58s WALL This run was terminated on: 0:42:17 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=