Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:43:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 86 56 15 2595 1358 200 Max 88 57 17 2598 1381 202 Sum 6205 4033 1135 186909 98353 14485 bravais-lattice index = 14 lattice parameter (alat) = 17.1209 a.u. unit-cell volume = 2057.9785 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 17.120917 celldm(2)= 1.000000 celldm(3)= 0.473510 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.473510 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.111888 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Ba 10.00 137.32700 Ba( 1.00) Mo 14.00 95.94000 Mo( 1.00) Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops., with inversion, found (note: 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.4223776), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8447552), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4223776), wk = 0.1333333 k( 6) = ( 0.0000000 0.3849002 0.8447552), wk = 0.1333333 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4223776), wk = 0.0444444 k( 9) = ( 0.3333333 0.5773503 0.8447552), wk = 0.0444444 k( 10) = ( 0.0000000 -0.3849002 0.4223776), wk = 0.1333333 k( 11) = ( 0.0000000 -0.3849002 0.8447552), wk = 0.1333333 k( 12) = ( -0.3333333 -0.5773503 0.4223776), wk = 0.0444444 k( 13) = ( -0.3333333 -0.5773503 0.8447552), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1333333 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1333333 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.3333333 0.2000000), wk = 0.1333333 k( 11) = ( 0.0000000 -0.3333333 0.4000000), wk = 0.1333333 k( 12) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0444444 k( 13) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0444444 Dense grid: 186909 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 98353 G-vectors FFT dimensions: ( 80, 80, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 356, 168) NL pseudopotentials 0.97 Mb ( 178, 358) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2598) G-vector shells 0.01 Mb ( 1282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 356, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.84 Mb ( 358, 2, 168) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 139.96009, renormalised to 140.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 85.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 20.9 secs total energy = -1085.22806221 Ry Harris-Foulkes estimate = -1089.30710009 Ry estimated scf accuracy < 4.76812803 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 5.4 total cpu time spent up to now is 43.1 secs total energy = -1072.14009416 Ry Harris-Foulkes estimate = -1106.41703331 Ry estimated scf accuracy < 210.23307107 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 5.3 total cpu time spent up to now is 66.5 secs total energy = -1088.67570471 Ry Harris-Foulkes estimate = -1088.89652672 Ry estimated scf accuracy < 0.63105756 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 78.1 secs total energy = -1088.67932029 Ry Harris-Foulkes estimate = -1088.73284386 Ry estimated scf accuracy < 0.31464362 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 3.2 total cpu time spent up to now is 89.9 secs total energy = -1088.66936835 Ry Harris-Foulkes estimate = -1088.68996847 Ry estimated scf accuracy < 0.10206772 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 5.9 total cpu time spent up to now is 105.2 secs total energy = -1088.67481944 Ry Harris-Foulkes estimate = -1088.67727345 Ry estimated scf accuracy < 0.00689396 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 6.5 total cpu time spent up to now is 124.9 secs total energy = -1088.67622255 Ry Harris-Foulkes estimate = -1088.67637945 Ry estimated scf accuracy < 0.00051928 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 3.2 total cpu time spent up to now is 138.5 secs total energy = -1088.67630947 Ry Harris-Foulkes estimate = -1088.67631971 Ry estimated scf accuracy < 0.00002169 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 3.1 total cpu time spent up to now is 152.7 secs total energy = -1088.67631593 Ry Harris-Foulkes estimate = -1088.67631675 Ry estimated scf accuracy < 0.00000327 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 2.7 total cpu time spent up to now is 165.4 secs total energy = -1088.67631637 Ry Harris-Foulkes estimate = -1088.67631638 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 4.5 total cpu time spent up to now is 184.0 secs total energy = -1088.67631640 Ry Harris-Foulkes estimate = -1088.67631640 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.5 total cpu time spent up to now is 196.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12349 PWs) bands (ev): -48.2705 -48.2705 -48.0926 -48.0926 -48.0926 -48.0926 -47.9470 -47.9470 -47.9317 -47.9317 -47.9317 -47.9317 -24.2252 -24.2252 -24.1581 -24.1581 -24.1521 -24.1521 -23.9436 -23.9436 -23.9252 -23.9252 -23.5647 -23.5647 -22.0884 -22.0884 -21.8103 -21.8103 -21.8042 -21.8042 -21.6365 -21.6365 -21.6185 -21.6185 -21.6158 -21.6158 -21.4671 -21.4671 -21.3821 -21.3821 -21.1128 -21.1128 -21.0872 -21.0872 -21.0352 -21.0352 -20.8564 -20.8564 -15.6954 -15.6954 -15.6920 -15.6920 -2.5295 -2.5295 -2.4329 -2.4329 -1.8823 -1.8823 -1.5463 -1.5463 -1.4576 -1.4576 -1.2061 -1.2061 -1.0315 -1.0315 -1.0253 -1.0253 -0.1458 -0.1458 -0.1178 -0.1178 -0.0376 -0.0376 0.1154 0.1154 6.3125 6.3125 6.8866 6.8866 6.9094 6.9094 6.9433 6.9433 7.1607 7.1607 7.6806 7.6806 7.6978 7.6978 7.7579 7.7579 8.0298 8.0298 8.1556 8.1556 8.1981 8.1981 8.2009 8.2009 8.2787 8.2787 8.2835 8.2835 8.8916 8.8916 9.2507 9.2507 9.3981 9.3981 9.4399 9.4399 9.5672 9.5672 10.2311 10.2311 10.5224 10.5224 10.6983 10.6983 10.7303 10.7303 10.7790 10.7790 11.5335 11.5335 11.6433 11.6433 11.6653 11.6653 11.7040 11.7040 11.7688 11.7688 11.8448 11.8448 12.3335 12.3335 13.0447 13.0447 13.0773 13.0773 13.4488 13.4488 13.8979 13.8979 14.0004 14.0004 14.2976 14.2976 14.3110 14.3110 14.3980 14.3980 14.7603 14.7603 14.9673 14.9673 15.0234 15.0234 15.0611 15.0611 15.2058 15.2065 15.2082 15.2082 15.2252 15.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4224 ( 12312 PWs) bands (ev): -48.2405 -48.2405 -48.0772 -48.0772 -48.0771 -48.0771 -47.9784 -47.9784 -47.9468 -47.9468 -47.9468 -47.9468 -24.1651 -24.1651 -24.1634 -24.1634 -24.1411 -24.1411 -23.9875 -23.9875 -23.9537 -23.9537 -23.6306 -23.6306 -22.0677 -22.0677 -21.7765 -21.7765 -21.7589 -21.7589 -21.7425 -21.7425 -21.5962 -21.5962 -21.5609 -21.5609 -21.4811 -21.4811 -21.2991 -21.2991 -21.1387 -21.1387 -21.0701 -21.0701 -21.0016 -21.0016 -20.9456 -20.9456 -15.6864 -15.6864 -15.6836 -15.6836 -2.5171 -2.5171 -2.4543 -2.4543 -1.7630 -1.7630 -1.4435 -1.4435 -1.3457 -1.3457 -1.2610 -1.2610 -1.1442 -1.1442 -0.9050 -0.9050 -0.2099 -0.2099 -0.1591 -0.1591 -0.0873 -0.0873 0.0381 0.0381 6.6877 6.6877 7.0209 7.0209 7.0805 7.0805 7.0989 7.0989 7.1023 7.1023 7.1181 7.1181 7.6073 7.6073 7.8198 7.8198 7.8496 7.8496 7.9325 7.9325 7.9376 7.9376 8.2447 8.2447 8.3509 8.3509 8.6616 8.6616 8.6788 8.6788 9.2797 9.2797 9.3664 9.3664 9.4191 9.4191 9.4564 9.4564 10.1084 10.1084 10.5376 10.5376 10.5617 10.5617 10.8168 10.8168 11.2138 11.2138 11.3045 11.3045 11.3695 11.3695 11.3960 11.3960 11.4425 11.4425 11.5144 11.5144 11.5981 11.5981 12.0624 12.0624 13.2689 13.2689 13.2775 13.2775 13.5422 13.5422 13.6508 13.6508 13.8744 13.8744 14.1741 14.1741 14.2357 14.2357 14.4755 14.4755 14.6127 14.6127 14.6167 14.6167 14.6504 14.6504 15.0049 15.0049 15.2161 15.2161 15.4055 15.4055 15.4204 15.4204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7044 0.7044 0.5591 0.5591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8448 ( 12282 PWs) bands (ev): -48.1605 -48.1605 -48.0605 -48.0605 -48.0368 -48.0368 -48.0368 -48.0368 -47.9869 -47.9869 -47.9869 -47.9869 -24.1515 -24.1515 -24.0994 -24.0994 -24.0814 -24.0814 -24.0250 -24.0250 -24.0014 -24.0014 -23.7992 -23.7992 -21.9817 -21.9817 -21.8905 -21.8905 -21.7426 -21.7426 -21.6466 -21.6466 -21.6176 -21.6176 -21.5288 -21.5288 -21.4049 -21.4049 -21.1595 -21.1595 -21.1564 -21.1564 -21.1009 -21.1009 -21.0685 -21.0685 -21.0196 -21.0196 -15.6714 -15.6714 -15.6703 -15.6703 -2.5200 -2.5200 -2.5068 -2.5068 -1.5372 -1.5372 -1.4049 -1.4049 -1.2143 -1.2143 -1.1493 -1.1493 -1.0227 -1.0227 -0.9361 -0.9361 -0.2622 -0.2622 -0.2423 -0.2423 -0.1911 -0.1911 -0.1504 -0.1504 6.6506 6.6506 6.6691 6.6691 6.9311 6.9311 6.9369 6.9369 7.1262 7.1262 7.3816 7.3816 7.5459 7.5459 7.7323 7.7323 8.0150 8.0150 8.0675 8.0675 8.4362 8.4362 8.6001 8.6001 8.6831 8.6831 8.6964 8.6964 8.8489 8.8489 8.9532 8.9532 9.2568 9.2568 9.3169 9.3169 9.4818 9.4818 10.2380 10.2380 10.2659 10.2659 10.3995 10.3995 10.7061 10.7061 10.7219 10.7219 10.7819 10.7819 10.7844 10.7844 10.8333 10.8333 10.9113 10.9113 10.9719 10.9719 11.0387 11.0387 12.1409 12.1409 13.6973 13.6973 13.7089 13.7089 13.8550 13.8550 13.9238 13.9238 14.0150 14.0150 14.0334 14.0334 14.1173 14.1173 14.2327 14.2327 14.2387 14.2387 14.2794 14.2794 14.2993 14.2993 14.5007 14.5007 14.6894 14.6894 15.6299 15.6299 15.6405 15.6405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.0000 ( 12270 PWs) bands (ev): -48.2706 -48.2706 -48.0925 -48.0925 -48.0924 -48.0924 -47.9467 -47.9467 -47.9314 -47.9314 -47.9312 -47.9312 -24.2250 -24.2250 -24.1579 -24.1579 -24.1519 -24.1519 -23.9435 -23.9435 -23.9252 -23.9252 -23.5648 -23.5648 -22.0883 -22.0883 -21.8102 -21.8102 -21.8041 -21.8041 -21.6364 -21.6364 -21.6183 -21.6183 -21.6158 -21.6158 -21.4671 -21.4671 -21.3821 -21.3821 -21.1129 -21.1129 -21.0871 -21.0871 -21.0352 -21.0352 -20.8564 -20.8564 -15.6947 -15.6947 -15.6927 -15.6927 -2.5351 -2.5351 -2.5043 -2.5043 -1.8067 -1.8067 -1.6217 -1.6217 -1.3540 -1.3540 -1.1254 -1.1254 -1.0612 -1.0612 -0.9620 -0.9620 -0.1994 -0.1994 -0.1812 -0.1812 -0.0427 -0.0427 0.0642 0.0642 6.5237 6.5237 6.7443 6.7443 6.8625 6.8625 7.1488 7.1488 7.1733 7.1733 7.3793 7.3793 7.5019 7.5019 7.7760 7.7760 8.0834 8.0834 8.1269 8.1269 8.2090 8.2090 8.3821 8.3821 8.4553 8.4553 8.5984 8.5984 8.8889 8.8889 9.0685 9.0685 9.1671 9.1671 9.2607 9.2607 9.5479 9.5479 10.5091 10.5091 10.5636 10.5636 10.7614 10.7614 10.8291 10.8291 10.9350 10.9350 11.1733 11.1733 11.4511 11.4511 11.4748 11.4748 11.7675 11.7675 11.8452 11.8452 11.8577 11.8577 12.4043 12.4043 12.9221 12.9221 13.1332 13.1332 13.2657 13.2657 13.7794 13.7794 13.9543 13.9543 14.1890 14.1890 14.2706 14.2706 14.6067 14.6067 14.7813 14.7813 14.8471 14.8471 14.8657 14.8657 14.9898 14.9898 15.1693 15.1693 15.3133 15.3134 15.4980 15.4981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7511 0.7511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4224 ( 12280 PWs) bands (ev): -48.2405 -48.2405 -48.0771 -48.0771 -48.0770 -48.0770 -47.9784 -47.9784 -47.9467 -47.9467 -47.9466 -47.9466 -24.1651 -24.1651 -24.1634 -24.1634 -24.1411 -24.1411 -23.9875 -23.9875 -23.9537 -23.9537 -23.6306 -23.6306 -22.0677 -22.0677 -21.7765 -21.7765 -21.7588 -21.7588 -21.7425 -21.7425 -21.5961 -21.5961 -21.5608 -21.5608 -21.4811 -21.4811 -21.2990 -21.2990 -21.1387 -21.1387 -21.0700 -21.0700 -21.0015 -21.0015 -20.9455 -20.9455 -15.6858 -15.6858 -15.6842 -15.6842 -2.5171 -2.5171 -2.4911 -2.4911 -1.7335 -1.7335 -1.4992 -1.4992 -1.3552 -1.3552 -1.1564 -1.1564 -1.0590 -1.0590 -0.9345 -0.9345 -0.2665 -0.2665 -0.1803 -0.1803 -0.0917 -0.0917 0.0187 0.0187 6.7399 6.7399 6.8787 6.8787 7.0379 7.0379 7.1280 7.1280 7.1747 7.1747 7.3300 7.3300 7.6281 7.6281 7.7472 7.7472 7.8064 7.8064 7.8366 7.8366 7.8969 7.8969 8.1933 8.1933 8.4908 8.4908 8.5828 8.5828 8.8229 8.8229 9.2515 9.2515 9.3061 9.3061 9.3575 9.3575 9.4113 9.4113 10.1321 10.1321 10.6230 10.6230 10.7541 10.7541 10.9735 10.9735 11.1795 11.1795 11.2486 11.2486 11.2833 11.2833 11.3309 11.3309 11.4250 11.4250 11.5386 11.5386 11.6256 11.6256 11.8373 11.8373 13.2245 13.2245 13.3395 13.3395 13.4014 13.4014 13.5828 13.5828 13.8600 13.8600 14.0834 14.0834 14.2601 14.2601 14.4432 14.4432 14.5882 14.5882 14.6972 14.6972 14.7651 14.7651 15.0808 15.0808 15.3267 15.3267 15.4400 15.4400 15.5186 15.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9842 0.9842 0.0131 0.0131 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.8448 ( 12294 PWs) bands (ev): -48.1606 -48.1606 -48.0605 -48.0605 -48.0368 -48.0368 -48.0368 -48.0368 -47.9870 -47.9870 -47.9869 -47.9869 -24.1515 -24.1515 -24.0994 -24.0994 -24.0814 -24.0814 -24.0250 -24.0250 -24.0014 -24.0014 -23.7992 -23.7992 -21.9817 -21.9817 -21.8905 -21.8905 -21.7426 -21.7426 -21.6466 -21.6466 -21.6177 -21.6177 -21.5288 -21.5288 -21.4049 -21.4049 -21.1595 -21.1595 -21.1564 -21.1564 -21.1009 -21.1009 -21.0685 -21.0685 -21.0196 -21.0196 -15.6711 -15.6711 -15.6705 -15.6705 -2.5171 -2.5171 -2.5097 -2.5097 -1.5233 -1.5233 -1.3742 -1.3742 -1.2513 -1.2513 -1.1233 -1.1233 -1.0633 -1.0633 -0.9675 -0.9675 -0.3370 -0.3370 -0.2455 -0.2455 -0.1434 -0.1434 -0.0671 -0.0671 6.6366 6.6366 6.7298 6.7298 6.7886 6.7886 7.0062 7.0062 7.1642 7.1642 7.4065 7.4065 7.5626 7.5626 7.6132 7.6132 8.0042 8.0042 8.0721 8.0721 8.2163 8.2163 8.2886 8.2886 8.6473 8.6473 8.8716 8.8716 8.9967 8.9967 9.2477 9.2477 9.3360 9.3360 9.3836 9.3836 9.5245 9.5245 10.2132 10.2132 10.3319 10.3319 10.4306 10.4306 10.4507 10.4507 10.5640 10.5640 10.7216 10.7216 10.7586 10.7586 10.9116 10.9116 10.9539 10.9539 10.9888 10.9888 11.0793 11.0793 12.1389 12.1389 13.7655 13.7655 13.8034 13.8034 13.8834 13.8834 13.9829 13.9829 14.0786 14.0786 14.1059 14.1059 14.1770 14.1770 14.2107 14.2107 14.3113 14.3113 14.4135 14.4135 14.5079 14.5079 14.6402 14.6402 14.8531 14.8531 15.6071 15.6071 15.6135 15.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5774-0.0000 ( 12261 PWs) bands (ev): -48.2705 -48.2705 -48.0925 -48.0925 -48.0925 -48.0925 -47.9466 -47.9466 -47.9313 -47.9313 -47.9312 -47.9312 -24.2250 -24.2250 -24.1579 -24.1579 -24.1519 -24.1519 -23.9436 -23.9436 -23.9252 -23.9252 -23.5648 -23.5648 -22.0883 -22.0883 -21.8101 -21.8101 -21.8040 -21.8040 -21.6364 -21.6364 -21.6183 -21.6183 -21.6158 -21.6158 -21.4670 -21.4670 -21.3821 -21.3821 -21.1129 -21.1129 -21.0871 -21.0871 -21.0352 -21.0352 -20.8563 -20.8563 -15.6937 -15.6937 -15.6937 -15.6937 -2.5687 -2.5687 -2.5021 -2.5021 -1.7415 -1.7415 -1.6770 -1.6770 -1.3108 -1.3108 -1.1715 -1.1715 -0.9672 -0.9672 -0.9551 -0.9551 -0.2713 -0.2713 -0.1212 -0.1212 -0.0539 -0.0539 -0.0056 -0.0056 6.6597 6.6597 6.7150 6.7150 6.7923 6.7923 7.1574 7.1574 7.1643 7.1643 7.3971 7.3971 7.4984 7.4984 7.7651 7.7651 8.0729 8.0729 8.0804 8.0804 8.3773 8.3773 8.4509 8.4509 8.4960 8.4960 8.5099 8.5099 8.8879 8.8879 8.9905 8.9905 9.1102 9.1102 9.1599 9.1599 9.5393 9.5393 10.5417 10.5417 10.7055 10.7055 10.8299 10.8299 10.8324 10.8324 11.0512 11.0512 11.0780 11.0780 11.0869 11.0869 11.7418 11.7418 11.7675 11.7675 11.8464 11.8464 11.8719 11.8719 12.3883 12.3883 12.7956 12.7956 12.8101 12.8101 13.6704 13.6704 13.7180 13.7180 14.0129 14.0129 14.0733 14.0733 14.3219 14.3219 14.6841 14.6841 14.6929 14.6929 14.8207 14.8207 14.8815 14.8815 14.9190 14.9190 15.2824 15.2824 15.3374 15.3374 15.3757 15.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4224 ( 12297 PWs) bands (ev): -48.2405 -48.2405 -48.0772 -48.0772 -48.0772 -48.0772 -47.9784 -47.9784 -47.9466 -47.9466 -47.9466 -47.9466 -24.1651 -24.1651 -24.1635 -24.1635 -24.1411 -24.1411 -23.9875 -23.9875 -23.9537 -23.9537 -23.6306 -23.6306 -22.0677 -22.0677 -21.7765 -21.7765 -21.7588 -21.7588 -21.7425 -21.7425 -21.5961 -21.5961 -21.5609 -21.5609 -21.4812 -21.4812 -21.2991 -21.2991 -21.1388 -21.1388 -21.0701 -21.0701 -21.0016 -21.0016 -20.9455 -20.9455 -15.6850 -15.6850 -15.6850 -15.6850 -2.5305 -2.5305 -2.4948 -2.4948 -1.7156 -1.7156 -1.5170 -1.5170 -1.3335 -1.3335 -1.1826 -1.1826 -0.9877 -0.9877 -0.9413 -0.9413 -0.2954 -0.2954 -0.1428 -0.1428 -0.1086 -0.1086 -0.0232 -0.0232 6.7520 6.7520 6.9113 6.9113 6.9880 6.9880 7.1395 7.1395 7.2063 7.2063 7.2816 7.2816 7.6551 7.6551 7.7587 7.7587 7.7843 7.7843 7.9227 7.9227 7.9850 7.9850 8.2036 8.2036 8.2405 8.2405 8.6763 8.6763 8.7729 8.7729 9.2548 9.2548 9.2644 9.2644 9.3582 9.3582 9.4099 9.4099 10.1554 10.1554 10.7347 10.7347 10.7416 10.7416 11.0469 11.0469 11.1708 11.1708 11.2213 11.2213 11.3139 11.3139 11.3285 11.3285 11.4053 11.4053 11.5505 11.5505 11.6446 11.6446 11.6803 11.6803 13.1658 13.1658 13.1776 13.1776 13.5968 13.5968 13.6456 13.6456 13.9491 13.9491 13.9904 13.9904 14.3262 14.3262 14.4986 14.4986 14.5312 14.5312 14.5832 14.5832 14.6818 14.6818 15.0686 15.0686 15.2916 15.2916 15.3214 15.3214 15.5130 15.5130 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 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15.0267 15.5491 15.5491 15.5618 15.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.3849 0.4224 ( 12280 PWs) bands (ev): -48.2405 -48.2405 -48.0771 -48.0771 -48.0770 -48.0770 -47.9784 -47.9784 -47.9467 -47.9467 -47.9466 -47.9466 -24.1651 -24.1651 -24.1634 -24.1634 -24.1411 -24.1411 -23.9875 -23.9875 -23.9537 -23.9537 -23.6306 -23.6306 -22.0677 -22.0677 -21.7765 -21.7765 -21.7588 -21.7588 -21.7425 -21.7425 -21.5961 -21.5961 -21.5608 -21.5608 -21.4811 -21.4811 -21.2990 -21.2990 -21.1387 -21.1387 -21.0700 -21.0700 -21.0015 -21.0015 -20.9455 -20.9455 -15.6858 -15.6858 -15.6842 -15.6842 -2.5171 -2.5171 -2.4911 -2.4911 -1.7335 -1.7335 -1.4992 -1.4992 -1.3552 -1.3552 -1.1564 -1.1564 -1.0590 -1.0590 -0.9345 -0.9345 -0.2665 -0.2665 -0.1803 -0.1803 -0.0917 -0.0917 0.0187 0.0187 6.7399 6.7399 6.8787 6.8787 7.0379 7.0379 7.1280 7.1280 7.1747 7.1747 7.3300 7.3300 7.6281 7.6281 7.7472 7.7472 7.8064 7.8064 7.8366 7.8366 7.8969 7.8969 8.1933 8.1933 8.4908 8.4908 8.5828 8.5828 8.8229 8.8229 9.2515 9.2515 9.3061 9.3061 9.3575 9.3575 9.4113 9.4113 10.1321 10.1321 10.6230 10.6230 10.7541 10.7541 10.9735 10.9735 11.1795 11.1795 11.2486 11.2486 11.2833 11.2833 11.3309 11.3309 11.4250 11.4250 11.5386 11.5386 11.6256 11.6256 11.8373 11.8373 13.2245 13.2245 13.3395 13.3395 13.4014 13.4014 13.5828 13.5828 13.8600 13.8600 14.0834 14.0834 14.2601 14.2601 14.4432 14.4432 14.5882 14.5882 14.6972 14.6972 14.7651 14.7651 15.0808 15.0808 15.3267 15.3267 15.4400 15.4400 15.5186 15.5186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9842 0.9842 0.0131 0.0131 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.8448 ( 12294 PWs) bands (ev): -48.1606 -48.1606 -48.0605 -48.0605 -48.0368 -48.0368 -48.0368 -48.0368 -47.9870 -47.9870 -47.9869 -47.9869 -24.1515 -24.1515 -24.0994 -24.0994 -24.0814 -24.0814 -24.0250 -24.0250 -24.0014 -24.0014 -23.7992 -23.7992 -21.9817 -21.9817 -21.8905 -21.8905 -21.7426 -21.7426 -21.6466 -21.6466 -21.6177 -21.6177 -21.5288 -21.5288 -21.4049 -21.4049 -21.1595 -21.1595 -21.1564 -21.1564 -21.1009 -21.1009 -21.0685 -21.0685 -21.0196 -21.0196 -15.6711 -15.6711 -15.6705 -15.6705 -2.5171 -2.5171 -2.5097 -2.5097 -1.5233 -1.5233 -1.3742 -1.3742 -1.2513 -1.2513 -1.1233 -1.1233 -1.0633 -1.0633 -0.9675 -0.9675 -0.3370 -0.3370 -0.2455 -0.2455 -0.1434 -0.1434 -0.0671 -0.0671 6.6366 6.6366 6.7298 6.7298 6.7886 6.7886 7.0062 7.0062 7.1642 7.1642 7.4065 7.4065 7.5626 7.5626 7.6132 7.6132 8.0042 8.0042 8.0721 8.0721 8.2163 8.2163 8.2886 8.2886 8.6473 8.6473 8.8716 8.8716 8.9967 8.9967 9.2477 9.2477 9.3360 9.3360 9.3836 9.3836 9.5245 9.5245 10.2132 10.2132 10.3319 10.3319 10.4306 10.4306 10.4507 10.4507 10.5640 10.5640 10.7216 10.7216 10.7586 10.7586 10.9116 10.9116 10.9540 10.9540 10.9888 10.9888 11.0793 11.0793 12.1389 12.1389 13.7655 13.7655 13.8034 13.8034 13.8834 13.8834 13.9829 13.9829 14.0786 14.0786 14.1059 14.1059 14.1770 14.1770 14.2107 14.2107 14.3113 14.3113 14.4135 14.4135 14.5079 14.5079 14.6402 14.6402 14.8531 14.8531 15.6071 15.6071 15.6136 15.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.3333-0.5774 0.4224 ( 12297 PWs) bands (ev): -48.2405 -48.2405 -48.0772 -48.0772 -48.0772 -48.0772 -47.9784 -47.9784 -47.9466 -47.9466 -47.9466 -47.9466 -24.1651 -24.1651 -24.1635 -24.1635 -24.1411 -24.1411 -23.9875 -23.9875 -23.9537 -23.9537 -23.6306 -23.6306 -22.0677 -22.0677 -21.7765 -21.7765 -21.7588 -21.7588 -21.7425 -21.7425 -21.5961 -21.5961 -21.5609 -21.5609 -21.4812 -21.4812 -21.2991 -21.2991 -21.1388 -21.1388 -21.0701 -21.0701 -21.0016 -21.0016 -20.9455 -20.9455 -15.6850 -15.6850 -15.6850 -15.6850 -2.5305 -2.5305 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.8448 ( 12282 PWs) bands (ev): -48.1606 -48.1606 -48.0605 -48.0605 -48.0367 -48.0367 -48.0367 -48.0367 -47.9869 -47.9869 -47.9869 -47.9869 -24.1515 -24.1515 -24.0994 -24.0994 -24.0813 -24.0813 -24.0250 -24.0250 -24.0014 -24.0014 -23.7992 -23.7992 -21.9817 -21.9817 -21.8905 -21.8905 -21.7426 -21.7426 -21.6466 -21.6466 -21.6177 -21.6177 -21.5288 -21.5288 -21.4049 -21.4049 -21.1595 -21.1595 -21.1564 -21.1564 -21.1009 -21.1009 -21.0685 -21.0685 -21.0196 -21.0196 -15.6708 -15.6708 -15.6708 -15.6708 -2.5153 -2.5153 -2.5111 -2.5111 -1.5323 -1.5323 -1.3031 -1.3031 -1.2791 -1.2791 -1.1861 -1.1861 -1.0203 -1.0203 -0.9958 -0.9958 -0.3774 -0.3774 -0.2213 -0.2213 -0.1434 -0.1434 -0.0303 -0.0303 6.6959 6.6959 6.7226 6.7226 6.8990 6.8990 6.9321 6.9321 7.0496 7.0496 7.1894 7.1894 7.6234 7.6234 7.9116 7.9116 7.9211 7.9211 8.0040 8.0040 8.2416 8.2416 8.3210 8.3210 8.3705 8.3705 8.9232 8.9232 9.1983 9.1983 9.3123 9.3123 9.3391 9.3391 9.3871 9.3871 9.5050 9.5050 10.2276 10.2276 10.2431 10.2431 10.4522 10.4522 10.4690 10.4690 10.5058 10.5058 10.6496 10.6496 10.8538 10.8538 10.8815 10.8815 10.9604 10.9604 10.9995 10.9995 11.0890 11.0890 12.1428 12.1428 13.8145 13.8145 13.8981 13.8981 13.9096 13.9096 14.0470 14.0470 14.0839 14.0839 14.1250 14.1250 14.1712 14.1712 14.1997 14.1997 14.2274 14.2274 14.4724 14.4724 14.6018 14.6018 14.6449 14.6449 15.0267 15.0267 15.5491 15.5491 15.5618 15.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 13.2807 ev ! total energy = -1088.67631640 Ry Harris-Foulkes estimate = -1088.67631640 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -829.75942044 Ry hartree contribution = 475.91292236 Ry xc contribution = -197.71692557 Ry ewald contribution = -537.11254567 Ry smearing contrib. (-TS) = -0.00034708 Ry convergence has been achieved in 12 iterations Writing output data file BaxMoSex3.save init_run : 4.47s CPU 4.63s WALL ( 1 calls) electrons : 187.08s CPU 188.77s WALL ( 1 calls) Called by init_run: wfcinit : 3.90s CPU 3.95s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 163.78s CPU 165.17s WALL ( 12 calls) sum_band : 21.28s CPU 21.48s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.11s WALL ( 13 calls) newd : 1.88s CPU 1.92s WALL ( 13 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 325 calls) cegterg : 161.05s CPU 162.34s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.77s WALL ( 156 calls) addusdens : 0.96s CPU 0.97s WALL ( 12 calls) Called by *egterg: h_psi : 97.27s CPU 98.39s WALL ( 795 calls) s_psi : 7.56s CPU 7.58s WALL ( 795 calls) g_psi : 0.12s CPU 0.11s WALL ( 626 calls) cdiaghg : 44.26s CPU 44.46s WALL ( 782 calls) cegterg:over : 6.20s CPU 6.25s WALL ( 626 calls) cegterg:upda : 4.36s CPU 4.35s WALL ( 626 calls) cegterg:last : 1.57s CPU 1.58s WALL ( 156 calls) cdiaghg:chol : 1.99s CPU 2.03s WALL ( 782 calls) cdiaghg:inve : 1.60s CPU 1.65s WALL ( 782 calls) cdiaghg:para : 3.47s CPU 3.44s WALL ( 1564 calls) Called by h_psi: h_psi:vloc : 84.10s CPU 85.19s WALL ( 795 calls) h_psi:vnl : 13.02s CPU 13.03s WALL ( 795 calls) add_vuspsi : 6.70s CPU 6.69s WALL ( 795 calls) General routines calbec : 8.62s CPU 8.62s WALL ( 951 calls) fft : 0.27s CPU 0.30s WALL ( 387 calls) ffts : 0.06s CPU 0.06s WALL ( 100 calls) fftw : 96.06s CPU 97.37s WALL ( 347900 calls) interpolate : 0.14s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 61.26s CPU 62.12s WALL ( 348387 calls) PWSCF : 3m19.89s CPU 3m24.48s WALL This run was terminated on: 23:47:20 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=