Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 13 4 1083 628 96 Max 20 14 5 1094 654 104 Sum 1433 997 293 78475 45865 7257 bravais-lattice index = 14 lattice parameter (alat) = 8.2600 a.u. unit-cell volume = 1089.4689 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.259992 celldm(2)= 1.000000 celldm(3)= 1.933196 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.933196 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.517278 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found (note: 12 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1724260), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1724260), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1724260), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1724260), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1724260), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1724260), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1724260), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1724260), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1724260), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1724260), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1724260), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1724260), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1724260), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1724260), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1724260), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1724260), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1724260), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1724260), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1724260), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1724260), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1724260), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 78475 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 45865 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 176, 44) NL pseudopotentials 0.19 Mb ( 88, 140) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1092) G-vector shells 0.00 Mb ( 556) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 176, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.19 Mb ( 140, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.98462, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 8.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.92E-04, avg # of iterations = 1.7 total cpu time spent up to now is 22.9 secs total energy = -209.81188447 Ry Harris-Foulkes estimate = -210.05208763 Ry estimated scf accuracy < 0.35639753 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-04, avg # of iterations = 4.2 total cpu time spent up to now is 32.7 secs total energy = -209.85113402 Ry Harris-Foulkes estimate = -210.05784518 Ry estimated scf accuracy < 0.41040129 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-04, avg # of iterations = 2.5 total cpu time spent up to now is 40.1 secs total energy = -209.95289837 Ry Harris-Foulkes estimate = -209.95809311 Ry estimated scf accuracy < 0.01351220 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 5.4 total cpu time spent up to now is 50.2 secs total energy = -209.95634894 Ry Harris-Foulkes estimate = -209.95631645 Ry estimated scf accuracy < 0.00045700 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 7.3 total cpu time spent up to now is 62.8 secs total energy = -209.95648547 Ry Harris-Foulkes estimate = -209.95647553 Ry estimated scf accuracy < 0.00002720 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 70.3 secs total energy = -209.95648878 Ry Harris-Foulkes estimate = -209.95648982 Ry estimated scf accuracy < 0.00000301 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 78.7 secs total energy = -209.95648958 Ry Harris-Foulkes estimate = -209.95648957 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-11, avg # of iterations = 3.8 total cpu time spent up to now is 89.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5723 PWs) bands (ev): -29.4792 -29.4792 -29.4756 -29.4756 -12.2879 -12.2879 -12.2614 -12.2614 -11.1681 -11.1681 -11.1336 -11.1336 -11.1191 -11.1191 -11.1164 -11.1164 -7.5826 -7.5826 -7.4005 -7.4005 1.2598 1.2598 2.4206 2.4206 2.5681 2.5681 3.2339 3.2339 3.3666 3.3666 3.5228 3.5228 3.9676 3.9676 4.7348 4.7348 7.3567 7.3567 8.8067 8.8067 8.8240 8.8240 9.3990 9.3992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1724 ( 5706 PWs) bands (ev): -29.4791 -29.4791 -29.4757 -29.4757 -12.2857 -12.2857 -12.2637 -12.2637 -11.1620 -11.1620 -11.1330 -11.1330 -11.1260 -11.1260 -11.1171 -11.1171 -7.5562 -7.5562 -7.4242 -7.4242 1.4602 1.4602 2.0168 2.0168 2.6798 2.6798 2.8932 2.8932 3.2251 3.2251 3.5307 3.5307 4.7492 4.7492 4.7948 4.7948 7.1924 7.1924 8.5583 8.5583 9.1276 9.1276 9.2516 9.2516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5738 PWs) bands (ev): -29.4778 -29.4778 -29.4747 -29.4747 -12.2992 -12.2992 -12.2719 -12.2719 -11.1927 -11.1927 -11.1512 -11.1512 -11.1455 -11.1455 -11.1091 -11.1091 -7.4796 -7.4796 -7.3201 -7.3201 1.3452 1.3452 2.1409 2.1409 2.1875 2.1875 2.9388 2.9388 3.0604 3.0604 3.3944 3.3944 4.3119 4.3119 4.8325 4.8325 7.8660 7.8660 8.2851 8.2851 9.1226 9.1226 9.3535 9.3536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1724 ( 5741 PWs) bands (ev): -29.4778 -29.4778 -29.4748 -29.4748 -12.2979 -12.2979 -12.2735 -12.2735 -11.1918 -11.1918 -11.1526 -11.1526 -11.1428 -11.1428 -11.1118 -11.1118 -7.4588 -7.4588 -7.3382 -7.3382 1.4206 1.4206 1.9186 1.9186 2.3553 2.3553 2.7627 2.7627 3.0503 3.0503 3.2342 3.2342 4.7225 4.7225 4.9098 4.9098 7.7325 7.7325 8.5232 8.5232 9.2696 9.2696 9.2983 9.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5726 PWs) bands (ev): -29.4749 -29.4749 -29.4731 -29.4731 -12.3197 -12.3197 -12.2998 -12.2998 -11.2523 -11.2523 -11.2214 -11.2214 -11.1281 -11.1281 -11.1045 -11.1045 -7.2634 -7.2634 -7.1686 -7.1686 1.2392 1.2392 1.4280 1.4280 1.9677 1.9677 2.6582 2.6582 2.7476 2.7476 3.1521 3.1521 4.6597 4.6597 4.8834 4.8834 8.5322 8.5322 8.6031 8.6031 8.9304 8.9304 9.2303 9.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1724 ( 5739 PWs) bands (ev): -29.4749 -29.4749 -29.4731 -29.4731 -12.3193 -12.3193 -12.3005 -12.3005 -11.2528 -11.2528 -11.2222 -11.2222 -11.1257 -11.1257 -11.1056 -11.1056 -7.2533 -7.2533 -7.1759 -7.1759 1.0910 1.0910 1.4284 1.4284 2.1850 2.1850 2.6100 2.6100 2.8132 2.8132 3.0756 3.0756 4.5904 4.5904 4.8606 4.8606 8.6937 8.6937 8.7863 8.7863 9.0869 9.0869 9.4295 9.4295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5738 PWs) bands (ev): -29.4729 -29.4729 -29.4729 -29.4729 -12.3230 -12.3230 -12.3230 -12.3230 -11.2661 -11.2661 -11.2661 -11.2661 -11.1105 -11.1105 -11.1105 -11.1105 -7.1233 -7.1233 -7.1233 -7.1233 1.0529 1.0529 1.0529 1.0529 2.3295 2.3295 2.3295 2.3295 2.8033 2.8033 2.8033 2.8033 4.8631 4.8631 4.8631 4.8631 8.5418 8.5418 8.5418 8.5418 9.3338 9.3338 9.3338 9.3338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1724 ( 5728 PWs) bands (ev): -29.4729 -29.4729 -29.4729 -29.4729 -12.3232 -12.3232 -12.3232 -12.3232 -11.2667 -11.2667 -11.2667 -11.2667 -11.1098 -11.1098 -11.1098 -11.1098 -7.1218 -7.1218 -7.1218 -7.1218 0.9805 0.9805 0.9805 0.9805 2.4056 2.4056 2.4056 2.4056 2.9055 2.9055 2.9055 2.9055 4.6342 4.6342 4.6342 4.6342 8.9746 8.9746 8.9746 8.9746 9.4807 9.4808 9.4808 9.4808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5753 PWs) bands (ev): -29.4765 -29.4765 -29.4738 -29.4738 -12.3065 -12.3065 -12.2807 -12.2807 -11.1966 -11.1966 -11.1703 -11.1703 -11.1604 -11.1604 -11.1171 -11.1171 -7.4087 -7.4087 -7.2697 -7.2697 1.4319 1.4319 1.9309 1.9309 2.1292 2.1292 2.6102 2.6102 2.8473 2.8473 3.3175 3.3175 4.4568 4.4568 4.7715 4.7715 8.4005 8.4005 8.8373 8.8373 8.9876 8.9878 9.2272 9.2274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1724 ( 5730 PWs) bands (ev): -29.4765 -29.4765 -29.4738 -29.4738 -12.3056 -12.3056 -12.2818 -12.2818 -11.1981 -11.1981 -11.1689 -11.1689 -11.1586 -11.1586 -11.1192 -11.1192 -7.3917 -7.3917 -7.2839 -7.2839 1.4361 1.4361 1.8239 1.8239 2.2617 2.2617 2.5991 2.5991 2.8273 2.8273 3.0683 3.0683 4.7394 4.7394 4.8675 4.8675 8.2833 8.2833 9.0085 9.0085 9.0450 9.0450 9.3203 9.3205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 5736 PWs) bands (ev): -29.4737 -29.4737 -29.4721 -29.4721 -12.3206 -12.3206 -12.3031 -12.3031 -11.2416 -11.2416 -11.2191 -11.2191 -11.1463 -11.1463 -11.1181 -11.1181 -7.2599 -7.2599 -7.1785 -7.1785 1.3609 1.3609 1.4512 1.4512 2.0576 2.0576 2.4934 2.4934 2.5579 2.5579 3.1169 3.1169 4.6222 4.6222 4.6861 4.6861 8.6665 8.6665 8.8207 8.8207 9.2703 9.2703 9.6939 9.6939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1724 ( 5735 PWs) bands (ev): -29.4737 -29.4737 -29.4721 -29.4721 -12.3203 -12.3203 -12.3036 -12.3036 -11.2426 -11.2426 -11.2196 -11.2196 -11.1443 -11.1443 -11.1188 -11.1188 -7.2509 -7.2509 -7.1846 -7.1846 1.2467 1.2467 1.4353 1.4353 2.1896 2.1896 2.4731 2.4731 2.6662 2.6662 2.9903 2.9903 4.5757 4.5757 4.7537 4.7537 8.8924 8.8924 9.1569 9.1569 9.4157 9.4157 9.5500 9.5500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 5740 PWs) bands (ev): -29.4718 -29.4718 -29.4718 -29.4718 -12.3238 -12.3238 -12.3202 -12.3202 -11.2579 -11.2579 -11.2516 -11.2516 -11.1307 -11.1307 -11.1200 -11.1200 -7.1597 -7.1597 -7.1597 -7.1597 1.1785 1.1785 1.2107 1.2107 2.2161 2.2161 2.4090 2.4090 2.6288 2.6288 2.8631 2.8631 4.6527 4.6527 4.7119 4.7119 8.6002 8.6002 8.6024 8.6024 9.6067 9.6067 9.6110 9.6110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1724 ( 5736 PWs) bands (ev): -29.4718 -29.4718 -29.4718 -29.4718 -12.3239 -12.3239 -12.3204 -12.3204 -11.2587 -11.2587 -11.2521 -11.2521 -11.1302 -11.1302 -11.1192 -11.1192 -7.1582 -7.1582 -7.1582 -7.1582 1.1176 1.1176 1.1540 1.1540 2.2599 2.2599 2.3767 2.3767 2.7831 2.7831 2.9371 2.9371 4.5257 4.5257 4.5944 4.5944 8.9956 8.9956 9.0129 9.0129 9.6300 9.6300 9.6348 9.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5750 PWs) bands (ev): -29.4712 -29.4712 -29.4703 -29.4703 -12.3234 -12.3234 -12.3125 -12.3125 -11.2344 -11.2344 -11.2264 -11.2264 -11.1585 -11.1585 -11.1353 -11.1353 -7.2517 -7.2517 -7.2054 -7.2054 1.3973 1.3973 1.5277 1.5277 2.1559 2.1559 2.3425 2.3425 2.4676 2.4676 3.0633 3.0633 4.3396 4.3396 4.4987 4.4987 8.5254 8.5254 8.8316 8.8316 9.9725 9.9726 10.2085 10.2089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1724 ( 5750 PWs) bands (ev): -29.4712 -29.4712 -29.4703 -29.4703 -12.3233 -12.3233 -12.3128 -12.3128 -11.2355 -11.2355 -11.2264 -11.2264 -11.1572 -11.1572 -11.1357 -11.1357 -7.2456 -7.2456 -7.2084 -7.2084 1.3821 1.3821 1.5003 1.5003 2.0665 2.0665 2.2995 2.2995 2.6800 2.6800 2.9506 2.9506 4.4062 4.4062 4.5248 4.5248 8.9366 8.9366 9.3141 9.3141 9.4636 9.4636 9.6793 9.6793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 5758 PWs) bands (ev): -29.4696 -29.4696 -29.4696 -29.4696 -12.3239 -12.3239 -12.3202 -12.3202 -11.2412 -11.2412 -11.2358 -11.2358 -11.1489 -11.1489 -11.1392 -11.1392 -7.2347 -7.2347 -7.2346 -7.2346 1.3827 1.3827 1.4656 1.4656 2.2066 2.2066 2.2261 2.2261 2.8004 2.8004 2.9190 2.9190 4.2819 4.2819 4.3218 4.3218 8.5904 8.5904 8.5969 8.5969 9.8762 9.8762 9.8927 9.8927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1724 ( 5768 PWs) bands (ev): -29.4696 -29.4696 -29.4696 -29.4696 -12.3240 -12.3240 -12.3202 -12.3202 -11.2417 -11.2417 -11.2358 -11.2358 -11.1491 -11.1491 -11.1388 -11.1388 -7.2332 -7.2332 -7.2331 -7.2331 1.3650 1.3650 1.4582 1.4582 2.1672 2.1672 2.1907 2.1907 2.8403 2.8403 2.9159 2.9159 4.3069 4.3069 4.3594 4.3594 9.1401 9.1401 9.1509 9.1509 9.3323 9.3323 9.3375 9.3375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5760 PWs) bands (ev): -29.4685 -29.4685 -29.4685 -29.4685 -12.3231 -12.3231 -12.3231 -12.3231 -11.2366 -11.2366 -11.2366 -11.2366 -11.1449 -11.1449 -11.1449 -11.1449 -7.2734 -7.2734 -7.2734 -7.2734 1.4834 1.4834 1.4834 1.4834 2.2323 2.2323 2.2323 2.2323 2.9625 2.9625 2.9625 2.9625 4.1149 4.1149 4.1149 4.1149 8.3107 8.3107 8.3107 8.3107 10.4700 10.4700 10.4700 10.4700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1724 ( 5776 PWs) bands (ev): -29.4685 -29.4685 -29.4685 -29.4685 -12.3231 -12.3231 -12.3231 -12.3231 -11.2365 -11.2365 -11.2365 -11.2365 -11.1453 -11.1453 -11.1453 -11.1453 -7.2718 -7.2718 -7.2718 -7.2718 1.4907 1.4907 1.4907 1.4907 2.2005 2.2005 2.2005 2.2005 2.9067 2.9067 2.9067 2.9067 4.1901 4.1901 4.1901 4.1901 8.8636 8.8636 8.8636 8.8636 9.6948 9.6948 9.6948 9.6948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1724 ( 5741 PWs) bands (ev): -29.4778 -29.4778 -29.4748 -29.4748 -12.2979 -12.2979 -12.2735 -12.2735 -11.1918 -11.1918 -11.1526 -11.1526 -11.1428 -11.1428 -11.1118 -11.1118 -7.4588 -7.4588 -7.3382 -7.3382 1.4206 1.4206 1.9186 1.9186 2.3553 2.3553 2.7627 2.7627 3.0503 3.0503 3.2342 3.2342 4.7225 4.7225 4.9098 4.9098 7.7325 7.7325 8.5232 8.5232 9.2696 9.2696 9.2983 9.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1724 ( 5739 PWs) bands (ev): -29.4749 -29.4749 -29.4731 -29.4731 -12.3193 -12.3193 -12.3005 -12.3005 -11.2528 -11.2528 -11.2222 -11.2222 -11.1257 -11.1257 -11.1056 -11.1056 -7.2533 -7.2533 -7.1759 -7.1759 1.0910 1.0910 1.4284 1.4284 2.1850 2.1850 2.6100 2.6100 2.8132 2.8132 3.0756 3.0756 4.5904 4.5904 4.8606 4.8606 8.6937 8.6937 8.7863 8.7863 9.0869 9.0869 9.4295 9.4295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.0000 ( 5753 PWs) bands (ev): -29.4765 -29.4765 -29.4738 -29.4738 -12.3065 -12.3065 -12.2807 -12.2807 -11.1966 -11.1966 -11.1703 -11.1703 -11.1604 -11.1604 -11.1171 -11.1171 -7.4087 -7.4087 -7.2697 -7.2697 1.4319 1.4319 1.9309 1.9309 2.1292 2.1292 2.6102 2.6102 2.8473 2.8473 3.3175 3.3175 4.4568 4.4568 4.7715 4.7715 8.4005 8.4005 8.8373 8.8373 8.9876 8.9877 9.2272 9.2274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1724 ( 5730 PWs) bands (ev): -29.4765 -29.4765 -29.4738 -29.4738 -12.3056 -12.3056 -12.2818 -12.2818 -11.1981 -11.1981 -11.1689 -11.1689 -11.1586 -11.1586 -11.1192 -11.1192 -7.3917 -7.3917 -7.2839 -7.2839 1.4361 1.4361 1.8239 1.8239 2.2617 2.2617 2.5991 2.5991 2.8273 2.8273 3.0683 3.0683 4.7394 4.7394 4.8675 4.8675 8.2833 8.2833 9.0085 9.0085 9.0450 9.0450 9.3203 9.3204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1724 ( 5730 PWs) bands (ev): -29.4765 -29.4765 -29.4738 -29.4738 -12.3056 -12.3056 -12.2818 -12.2818 -11.1981 -11.1981 -11.1689 -11.1689 -11.1586 -11.1586 -11.1192 -11.1192 -7.3917 -7.3917 -7.2839 -7.2839 1.4361 1.4361 1.8239 1.8239 2.2617 2.2617 2.5991 2.5991 2.8273 2.8273 3.0683 3.0683 4.7394 4.7394 4.8675 4.8675 8.2833 8.2833 9.0085 9.0086 9.0450 9.0450 9.3203 9.3205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 5736 PWs) bands (ev): -29.4737 -29.4737 -29.4721 -29.4721 -12.3206 -12.3206 -12.3031 -12.3031 -11.2416 -11.2416 -11.2191 -11.2191 -11.1463 -11.1463 -11.1181 -11.1181 -7.2599 -7.2599 -7.1785 -7.1785 1.3609 1.3609 1.4512 1.4512 2.0576 2.0576 2.4934 2.4934 2.5579 2.5579 3.1169 3.1169 4.6222 4.6222 4.6861 4.6861 8.6665 8.6665 8.8207 8.8207 9.2703 9.2703 9.6939 9.6939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1724 ( 5735 PWs) bands (ev): -29.4737 -29.4737 -29.4721 -29.4721 -12.3203 -12.3203 -12.3036 -12.3036 -11.2426 -11.2426 -11.2196 -11.2196 -11.1443 -11.1443 -11.1188 -11.1188 -7.2509 -7.2509 -7.1846 -7.1846 1.2467 1.2467 1.4353 1.4353 2.1896 2.1896 2.4731 2.4731 2.6662 2.6662 2.9903 2.9903 4.5757 4.5757 4.7537 4.7537 8.8924 8.8924 9.1568 9.1569 9.4156 9.4157 9.5499 9.5500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1724 ( 5735 PWs) bands (ev): -29.4737 -29.4737 -29.4721 -29.4721 -12.3203 -12.3203 -12.3036 -12.3036 -11.2426 -11.2426 -11.2196 -11.2196 -11.1443 -11.1443 -11.1188 -11.1188 -7.2509 -7.2509 -7.1846 -7.1846 1.2467 1.2467 1.4353 1.4353 2.1896 2.1896 2.4731 2.4731 2.6662 2.6662 2.9903 2.9903 4.5757 4.5757 4.7537 4.7537 8.8924 8.8924 9.1568 9.1569 9.4156 9.4157 9.5499 9.5500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1724 ( 5735 PWs) bands (ev): -29.4737 -29.4737 -29.4721 -29.4721 -12.3203 -12.3203 -12.3036 -12.3036 -11.2426 -11.2426 -11.2196 -11.2196 -11.1443 -11.1443 -11.1188 -11.1188 -7.2509 -7.2509 -7.1846 -7.1846 1.2467 1.2467 1.4353 1.4353 2.1896 2.1896 2.4731 2.4731 2.6662 2.6662 2.9903 2.9903 4.5757 4.5757 4.7537 4.7537 8.8924 8.8924 9.1568 9.1569 9.4156 9.4156 9.5499 9.5499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1724 ( 5736 PWs) bands (ev): -29.4718 -29.4718 -29.4718 -29.4718 -12.3239 -12.3239 -12.3204 -12.3204 -11.2587 -11.2587 -11.2521 -11.2521 -11.1302 -11.1302 -11.1192 -11.1192 -7.1582 -7.1582 -7.1582 -7.1582 1.1176 1.1176 1.1540 1.1540 2.2599 2.2599 2.3767 2.3767 2.7831 2.7831 2.9371 2.9371 4.5257 4.5257 4.5944 4.5944 8.9956 8.9956 9.0129 9.0129 9.6300 9.6300 9.6348 9.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.0000 ( 5750 PWs) bands (ev): -29.4712 -29.4712 -29.4703 -29.4703 -12.3234 -12.3234 -12.3125 -12.3125 -11.2344 -11.2344 -11.2264 -11.2264 -11.1585 -11.1585 -11.1353 -11.1353 -7.2517 -7.2517 -7.2054 -7.2054 1.3973 1.3973 1.5277 1.5277 2.1559 2.1559 2.3425 2.3425 2.4676 2.4676 3.0633 3.0633 4.3396 4.3396 4.4987 4.4987 8.5254 8.5254 8.8316 8.8316 9.9725 9.9726 10.2079 10.2088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1724 ( 5750 PWs) bands (ev): -29.4712 -29.4712 -29.4703 -29.4703 -12.3233 -12.3233 -12.3128 -12.3128 -11.2355 -11.2355 -11.2264 -11.2264 -11.1572 -11.1572 -11.1357 -11.1357 -7.2456 -7.2456 -7.2084 -7.2084 1.3821 1.3821 1.5003 1.5003 2.0665 2.0665 2.2995 2.2995 2.6800 2.6800 2.9506 2.9506 4.4062 4.4062 4.5248 4.5248 8.9366 8.9366 9.3141 9.3141 9.4636 9.4636 9.6793 9.6793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1724 ( 5750 PWs) bands (ev): -29.4712 -29.4712 -29.4703 -29.4703 -12.3233 -12.3233 -12.3128 -12.3128 -11.2355 -11.2355 -11.2264 -11.2264 -11.1572 -11.1572 -11.1357 -11.1357 -7.2456 -7.2456 -7.2084 -7.2084 1.3821 1.3821 1.5003 1.5003 2.0665 2.0665 2.2995 2.2995 2.6800 2.6800 2.9506 2.9506 4.4062 4.4062 4.5248 4.5248 8.9366 8.9366 9.3141 9.3141 9.4636 9.4636 9.6793 9.6793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1724 ( 5768 PWs) bands (ev): -29.4696 -29.4696 -29.4696 -29.4696 -12.3240 -12.3240 -12.3202 -12.3202 -11.2417 -11.2417 -11.2358 -11.2358 -11.1491 -11.1491 -11.1388 -11.1388 -7.2332 -7.2332 -7.2331 -7.2331 1.3650 1.3650 1.4582 1.4582 2.1672 2.1672 2.1907 2.1907 2.8403 2.8403 2.9159 2.9159 4.3069 4.3069 4.3594 4.3594 9.1401 9.1401 9.1509 9.1509 9.3323 9.3323 9.3375 9.3375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4968 ev ! total energy = -209.95648960 Ry Harris-Foulkes estimate = -209.95648960 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.42581473 Ry hartree contribution = 31.96172183 Ry xc contribution = -69.86495217 Ry ewald contribution = -130.62744453 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrHI.save init_run : 5.75s CPU 3.05s WALL ( 1 calls) electrons : 153.80s CPU 83.35s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 2.45s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 133.64s CPU 72.66s WALL ( 9 calls) sum_band : 17.84s CPU 9.46s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.09s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.08s WALL ( 9 calls) newd : 2.14s CPU 1.11s WALL ( 9 calls) mix_rho : 0.13s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.08s WALL ( 646 calls) cegterg : 131.48s CPU 71.55s WALL ( 306 calls) Called by sum_band: sum_band:bec : 4.30s CPU 2.16s WALL ( 306 calls) addusdens : 0.59s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 73.45s CPU 39.74s WALL ( 1576 calls) s_psi : 2.90s CPU 1.40s WALL ( 1576 calls) g_psi : 0.06s CPU 0.03s WALL ( 1236 calls) cdiaghg : 49.73s CPU 27.39s WALL ( 1508 calls) cegterg:over : 4.04s CPU 2.21s WALL ( 1236 calls) cegterg:upda : 2.33s CPU 1.24s WALL ( 1236 calls) cegterg:last : 0.70s CPU 0.38s WALL ( 306 calls) cdiaghg:chol : 1.77s CPU 1.00s WALL ( 1508 calls) cdiaghg:inve : 0.65s CPU 0.34s WALL ( 1508 calls) cdiaghg:para : 3.45s CPU 1.91s WALL ( 3016 calls) Called by h_psi: h_psi:vloc : 66.79s CPU 36.19s WALL ( 1576 calls) h_psi:vnl : 6.61s CPU 3.52s WALL ( 1576 calls) add_vuspsi : 3.73s CPU 1.98s WALL ( 1576 calls) General routines calbec : 3.66s CPU 1.97s WALL ( 1882 calls) fft : 0.54s CPU 0.27s WALL ( 273 calls) ffts : 0.06s CPU 0.04s WALL ( 72 calls) fftw : 76.67s CPU 41.56s WALL ( 184520 calls) interpolate : 0.14s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 62.88s CPU 33.84s WALL ( 184865 calls) PWSCF : 2m45.76s CPU 1m34.33s WALL This run was terminated on: 23:18:24 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=