Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:43:57 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 85 56 15 2589 1348 200 Max 86 57 17 2594 1376 202 Sum 6181 4033 1135 186597 97993 14461 bravais-lattice index = 14 lattice parameter (alat) = 17.1020 a.u. unit-cell volume = 2053.4380 (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)= 17.102020 celldm(2)= 1.000000 celldm(3)= 0.474033 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 0.474033 ) 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 2.109557 ) 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 0.4219114), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8438228), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4219114), wk = 0.1333333 k( 6) = ( 0.0000000 0.3849002 0.8438228), wk = 0.1333333 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4219114), wk = 0.0444444 k( 9) = ( 0.3333333 0.5773503 0.8438228), wk = 0.0444444 k( 10) = ( 0.0000000 -0.3849002 0.4219114), wk = 0.1333333 k( 11) = ( 0.0000000 -0.3849002 0.8438228), wk = 0.1333333 k( 12) = ( -0.3333333 -0.5773503 0.4219114), wk = 0.0444444 k( 13) = ( -0.3333333 -0.5773503 0.8438228), 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: 186597 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 97993 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 ( 2594) G-vector shells 0.01 Mb ( 1270) 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 7.7 secs per-process dynamical memory: 84.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 19.5 secs total energy = -1084.51519055 Ry Harris-Foulkes estimate = -1088.85826567 Ry estimated scf accuracy < 5.12899387 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 5.5 total cpu time spent up to now is 39.5 secs total energy = -1070.84734160 Ry Harris-Foulkes estimate = -1106.67034051 Ry estimated scf accuracy < 218.76437331 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 5.2 total cpu time spent up to now is 60.1 secs total energy = -1088.10927565 Ry Harris-Foulkes estimate = -1088.37632436 Ry estimated scf accuracy < 0.84273825 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 2.2 total cpu time spent up to now is 70.6 secs total energy = -1088.13099314 Ry Harris-Foulkes estimate = -1088.18513964 Ry estimated scf accuracy < 0.33354710 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 3.4 total cpu time spent up to now is 80.9 secs total energy = -1088.14440349 Ry Harris-Foulkes estimate = -1088.15014386 Ry estimated scf accuracy < 0.03689273 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 5.7 total cpu time spent up to now is 94.8 secs total energy = -1088.14794574 Ry Harris-Foulkes estimate = -1088.14811753 Ry estimated scf accuracy < 0.00160363 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.1 total cpu time spent up to now is 108.9 secs total energy = -1088.14821873 Ry Harris-Foulkes estimate = -1088.14844175 Ry estimated scf accuracy < 0.00042732 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 2.5 total cpu time spent up to now is 120.6 secs total energy = -1088.14831634 Ry Harris-Foulkes estimate = -1088.14832565 Ry estimated scf accuracy < 0.00002630 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 2.8 total cpu time spent up to now is 132.4 secs total energy = -1088.14832268 Ry Harris-Foulkes estimate = -1088.14832252 Ry estimated scf accuracy < 0.00000057 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 4.5 total cpu time spent up to now is 146.9 secs total energy = -1088.14832291 Ry Harris-Foulkes estimate = -1088.14832293 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 157.7 secs total energy = -1088.14832293 Ry Harris-Foulkes estimate = -1088.14832294 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 168.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12349 PWs) bands (ev): -48.4848 -48.4848 -48.2285 -48.2285 -48.2285 -48.2285 -48.1003 -48.1003 -48.0374 -48.0374 -48.0374 -48.0374 -24.4401 -24.4401 -24.3722 -24.3722 -24.3626 -24.3626 -24.1630 -24.1630 -24.1413 -24.1413 -23.6409 -23.6409 -22.3383 -22.3383 -22.0376 -22.0376 -22.0262 -22.0262 -21.8592 -21.8592 -21.8477 -21.8477 -21.8444 -21.8444 -21.5728 -21.5728 -21.5514 -21.5514 -21.1756 -21.1756 -21.1486 -21.1486 -21.1006 -21.1006 -20.9107 -20.9107 -15.2973 -15.2973 -15.2923 -15.2923 -3.1093 -3.1093 -3.0470 -3.0470 -2.4275 -2.4275 -2.3652 -2.3652 -1.9506 -1.9506 -1.1235 -1.1235 -0.8511 -0.8511 -0.7382 -0.7382 0.3920 0.3920 0.5661 0.5661 0.5745 0.5745 0.8298 0.8298 6.1615 6.1615 6.7151 6.7151 6.8294 6.8294 7.0630 7.0630 7.0807 7.0807 7.7163 7.7163 7.7681 7.7681 7.8473 7.8473 7.8727 7.8727 7.8950 7.8950 8.0988 8.0988 8.1050 8.1050 8.1718 8.1718 8.1751 8.1751 8.5612 8.5612 8.8014 8.8014 9.4938 9.4938 9.5107 9.5107 10.1334 10.1334 10.1618 10.1618 10.2606 10.2606 10.4354 10.4354 10.7679 10.7679 10.7892 10.7892 11.0287 11.0287 11.0926 11.0926 11.4796 11.4796 11.5403 11.5403 11.5814 11.5814 11.6196 11.6196 11.7911 11.7911 12.9609 12.9609 12.9750 12.9750 13.2099 13.2099 13.3896 13.3896 13.8945 13.8945 14.0053 14.0053 14.0321 14.0321 14.1186 14.1186 14.4514 14.4514 14.9131 14.9131 14.9611 14.9611 14.9837 14.9837 15.0040 15.0040 15.0824 15.0824 15.4733 15.4733 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 0.8104 0.8104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4219 ( 12264 PWs) bands (ev): -48.4490 -48.4490 -48.2102 -48.2102 -48.2102 -48.2102 -48.1376 -48.1376 -48.0554 -48.0554 -48.0554 -48.0554 -24.3841 -24.3841 -24.3688 -24.3688 -24.3505 -24.3505 -24.1904 -24.1904 -24.1885 -24.1885 -23.7199 -23.7199 -22.3114 -22.3114 -22.0263 -22.0263 -22.0106 -22.0106 -21.9506 -21.9506 -21.7638 -21.7638 -21.7592 -21.7592 -21.5973 -21.5973 -21.4734 -21.4734 -21.1977 -21.1977 -21.1474 -21.1474 -21.0639 -21.0639 -21.0177 -21.0177 -15.2887 -15.2887 -15.2847 -15.2847 -3.0888 -3.0888 -3.0350 -3.0350 -2.3909 -2.3909 -2.3330 -2.3330 -1.8199 -1.8199 -1.1835 -1.1835 -0.8776 -0.8776 -0.8059 -0.8059 0.3671 0.3671 0.5237 0.5237 0.6182 0.6182 0.8257 0.8257 6.4739 6.4739 6.7008 6.7008 7.0988 7.0988 7.1141 7.1141 7.1564 7.1564 7.2016 7.2016 7.4867 7.4867 7.6363 7.6363 7.7761 7.7761 7.8456 7.8456 7.9442 7.9442 8.0733 8.0733 8.1307 8.1307 8.5721 8.5721 8.6281 8.6281 8.9736 8.9736 9.2264 9.2264 9.4636 9.4636 9.4944 9.4944 10.0369 10.0369 10.4554 10.4554 10.4661 10.4661 10.6991 10.6991 10.9468 10.9468 10.9569 10.9569 10.9674 10.9674 11.0178 11.0178 11.0776 11.0776 11.4163 11.4163 11.5222 11.5222 11.5849 11.5849 13.3535 13.3535 13.3548 13.3548 13.5244 13.5244 13.6226 13.6226 13.8792 13.8792 14.1023 14.1023 14.1615 14.1615 14.3285 14.3285 14.4473 14.4473 14.6847 14.6847 14.8807 14.8807 14.9142 14.9142 14.9796 14.9796 14.9914 14.9914 15.0057 15.0057 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 0.0001 0.0001 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 0.0000 0.0000 k = 0.0000 0.0000 0.8438 ( 12234 PWs) bands (ev): -48.3542 -48.3542 -48.2353 -48.2353 -48.1623 -48.1623 -48.1623 -48.1623 -48.1034 -48.1034 -48.1034 -48.1034 -24.3739 -24.3739 -24.3222 -24.3222 -24.2962 -24.2962 -24.2538 -24.2538 -24.1649 -24.1649 -23.9220 -23.9220 -22.2264 -22.2264 -22.1474 -22.1474 -21.9713 -21.9713 -21.8376 -21.8376 -21.7850 -21.7850 -21.6650 -21.6650 -21.5406 -21.5406 -21.3088 -21.3088 -21.2706 -21.2706 -21.1792 -21.1792 -21.1592 -21.1592 -21.0795 -21.0795 -15.2742 -15.2742 -15.2727 -15.2727 -3.0483 -3.0483 -3.0258 -3.0258 -2.3183 -2.3183 -2.2913 -2.2913 -1.5554 -1.5554 -1.3350 -1.3350 -0.9289 -0.9289 -0.9105 -0.9105 0.3777 0.3777 0.4407 0.4407 0.7267 0.7267 0.8018 0.8018 6.6032 6.6032 6.6104 6.6104 6.8141 6.8141 6.8494 6.8494 6.8986 6.8986 6.9296 6.9296 7.3250 7.3250 7.7182 7.7182 8.1728 8.1728 8.2127 8.2127 8.3649 8.3649 8.4534 8.4534 8.5512 8.5512 8.7337 8.7337 8.8237 8.8237 8.8378 8.8378 9.0452 9.0452 9.1369 9.1369 9.2246 9.2246 9.8837 9.8837 9.9038 9.9038 10.1628 10.1628 10.2355 10.2355 10.2357 10.2357 10.4466 10.4466 10.5158 10.5158 10.6677 10.6677 10.7380 10.7380 11.0125 11.0125 11.1115 11.1115 11.9389 11.9389 13.5928 13.5928 13.8735 13.8735 13.8883 13.8883 13.9279 13.9279 14.0957 14.0957 14.1555 14.1555 14.1879 14.1879 14.5591 14.5591 14.6042 14.6042 14.8446 14.8446 14.8575 14.8575 14.8808 14.8808 14.9217 14.9218 14.9478 14.9478 15.0269 15.0269 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 ( 12252 PWs) bands (ev): -48.4844 -48.4844 -48.2283 -48.2283 -48.2282 -48.2282 -48.1000 -48.1000 -48.0373 -48.0373 -48.0372 -48.0372 -24.4400 -24.4400 -24.3721 -24.3721 -24.3626 -24.3626 -24.1629 -24.1629 -24.1412 -24.1412 -23.6408 -23.6408 -22.3382 -22.3382 -22.0375 -22.0375 -22.0262 -22.0262 -21.8591 -21.8591 -21.8476 -21.8476 -21.8444 -21.8444 -21.5727 -21.5727 -21.5513 -21.5513 -21.1755 -21.1755 -21.1486 -21.1486 -21.1006 -21.1006 -20.9106 -20.9106 -15.2962 -15.2962 -15.2933 -15.2933 -3.1348 -3.1348 -3.1138 -3.1138 -2.4481 -2.4481 -2.4321 -2.4321 -1.5741 -1.5741 -1.1199 -1.1199 -0.8441 -0.8441 -0.7931 -0.7931 0.3434 0.3434 0.4432 0.4432 0.6120 0.6120 0.7279 0.7279 6.4755 6.4755 6.6319 6.6319 6.8221 6.8221 6.8834 6.8834 7.0991 7.0991 7.3138 7.3138 7.5908 7.5908 7.8609 7.8609 8.0586 8.0586 8.0996 8.0996 8.1821 8.1821 8.2023 8.2023 8.2777 8.2777 8.5532 8.5532 8.6623 8.6623 8.7164 8.7164 9.1706 9.1706 9.3638 9.3638 10.0254 10.0254 10.1283 10.1283 10.5195 10.5195 10.5807 10.5807 10.8470 10.8470 10.9376 10.9376 10.9763 10.9763 11.0970 11.0970 11.2156 11.2156 11.4958 11.4958 11.5419 11.5419 11.6228 11.6228 11.8354 11.8354 12.8662 12.8662 12.9237 12.9237 13.0710 13.0710 13.5041 13.5041 13.8040 13.8040 14.0155 14.0155 14.0982 14.0982 14.2767 14.2767 14.5818 14.5818 14.6505 14.6505 14.7196 14.7196 14.9086 14.9086 15.0055 15.0055 15.1418 15.1418 15.1573 15.1573 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 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 k = 0.0000 0.3849 0.4219 ( 12247 PWs) bands (ev): -48.4488 -48.4488 -48.2101 -48.2101 -48.2100 -48.2100 -48.1377 -48.1377 -48.0555 -48.0555 -48.0554 -48.0554 -24.3841 -24.3841 -24.3688 -24.3688 -24.3505 -24.3505 -24.1903 -24.1903 -24.1885 -24.1885 -23.7198 -23.7198 -22.3114 -22.3114 -22.0262 -22.0262 -22.0106 -22.0106 -21.9507 -21.9507 -21.7638 -21.7638 -21.7591 -21.7591 -21.5973 -21.5973 -21.4734 -21.4734 -21.1977 -21.1977 -21.1474 -21.1474 -21.0639 -21.0639 -21.0177 -21.0177 -15.2878 -15.2878 -15.2855 -15.2855 -3.1062 -3.1062 -3.0883 -3.0883 -2.4150 -2.4150 -2.3971 -2.3971 -1.4982 -1.4982 -1.1382 -1.1382 -0.8803 -0.8803 -0.8561 -0.8561 0.3262 0.3262 0.4147 0.4147 0.6344 0.6344 0.7362 0.7362 6.5786 6.5786 6.7892 6.7892 6.9304 6.9304 7.0130 7.0130 7.0797 7.0797 7.3199 7.3199 7.4953 7.4953 7.5977 7.5977 7.7268 7.7268 7.8085 7.8085 7.9354 7.9354 8.1893 8.1893 8.3412 8.3412 8.5329 8.5329 8.7526 8.7526 9.0126 9.0126 9.2390 9.2390 9.4070 9.4070 9.4525 9.4525 10.0533 10.0533 10.4842 10.4842 10.6099 10.6099 10.8111 10.8111 10.8971 10.8971 10.9272 10.9272 11.0072 11.0072 11.0369 11.0369 11.1421 11.1421 11.3256 11.3256 11.4044 11.4044 11.5383 11.5383 13.1796 13.1796 13.2772 13.2772 13.3927 13.3927 13.4750 13.4750 13.8795 13.8795 14.0127 14.0127 14.2025 14.2025 14.3270 14.3270 14.4472 14.4472 14.5215 14.5215 14.6934 14.6934 14.9081 14.9081 14.9876 14.9876 15.0753 15.0753 15.3094 15.3094 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 0.9754 0.9754 0.0296 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8438 ( 12273 PWs) bands (ev): -48.3543 -48.3543 -48.2354 -48.2354 -48.1625 -48.1625 -48.1624 -48.1624 -48.1035 -48.1035 -48.1033 -48.1033 -24.3739 -24.3739 -24.3222 -24.3222 -24.2962 -24.2962 -24.2539 -24.2539 -24.1649 -24.1649 -23.9221 -23.9221 -22.2265 -22.2265 -22.1474 -22.1474 -21.9714 -21.9714 -21.8377 -21.8377 -21.7850 -21.7850 -21.6650 -21.6650 -21.5407 -21.5407 -21.3088 -21.3088 -21.2707 -21.2707 -21.1793 -21.1793 -21.1593 -21.1593 -21.0795 -21.0795 -15.2739 -15.2739 -15.2730 -15.2730 -3.0624 -3.0624 -3.0535 -3.0535 -2.3552 -2.3552 -2.3437 -2.3437 -1.3363 -1.3363 -1.2047 -1.2047 -0.9578 -0.9578 -0.9478 -0.9478 0.3329 0.3329 0.3680 0.3680 0.7047 0.7047 0.7438 0.7438 6.5391 6.5391 6.6244 6.6244 6.7069 6.7069 6.8500 6.8500 7.0351 7.0351 7.2073 7.2073 7.4171 7.4171 7.4615 7.4615 7.8534 7.8534 8.0251 8.0251 8.1571 8.1571 8.3459 8.3459 8.4896 8.4896 8.5869 8.5869 9.0602 9.0602 9.2161 9.2161 9.2782 9.2782 9.4429 9.4429 9.5693 9.5693 9.8638 9.8638 9.9408 9.9408 10.1178 10.1178 10.1986 10.1986 10.3341 10.3341 10.3982 10.3982 10.5380 10.5380 10.6711 10.6711 10.7275 10.7275 10.9156 10.9156 11.0373 11.0373 12.0144 12.0144 13.6016 13.6016 13.7402 13.7402 13.8197 13.8197 13.8819 13.8819 13.9654 13.9654 14.0166 14.0166 14.1079 14.1079 14.2832 14.2832 14.3925 14.3925 14.4575 14.4575 14.5565 14.5565 14.8977 14.8977 14.9825 14.9825 15.1125 15.1125 15.3740 15.3740 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 ( 12225 PWs) bands (ev): -48.4843 -48.4843 -48.2282 -48.2282 -48.2282 -48.2282 -48.0998 -48.0998 -48.0372 -48.0372 -48.0371 -48.0371 -24.4399 -24.4399 -24.3721 -24.3721 -24.3625 -24.3625 -24.1629 -24.1629 -24.1412 -24.1412 -23.6408 -23.6408 -22.3382 -22.3382 -22.0375 -22.0375 -22.0261 -22.0261 -21.8591 -21.8591 -21.8476 -21.8476 -21.8443 -21.8443 -21.5726 -21.5726 -21.5513 -21.5513 -21.1755 -21.1755 -21.1486 -21.1486 -21.1005 -21.1005 -20.9106 -20.9106 -15.2947 -15.2947 -15.2947 -15.2947 -3.1948 -3.1948 -3.0908 -3.0908 -2.4707 -2.4707 -2.4360 -2.4360 -1.2789 -1.2789 -1.2247 -1.2247 -0.9198 -0.9198 -0.7627 -0.7627 0.2808 0.2808 0.4759 0.4759 0.5503 0.5503 0.6971 0.6971 6.6422 6.6422 6.6823 6.6823 6.7229 6.7229 6.8190 6.8190 7.0625 7.0625 7.3568 7.3568 7.4952 7.4952 7.8666 7.8666 8.0559 8.0559 8.0680 8.0680 8.2830 8.2830 8.3047 8.3047 8.4274 8.4274 8.5391 8.5391 8.5744 8.5744 8.6361 8.6361 9.2605 9.2605 9.2781 9.2781 9.9205 9.9205 10.1912 10.1912 10.4930 10.4930 10.7568 10.7568 10.8897 10.8897 10.9581 10.9581 10.9590 10.9590 10.9940 10.9940 11.2949 11.2949 11.4045 11.4045 11.5426 11.5426 11.6239 11.6239 11.8189 11.8189 12.7938 12.7938 12.8313 12.8313 13.2689 13.2689 13.2880 13.2880 14.0698 14.0698 14.1151 14.1151 14.2315 14.2315 14.2897 14.2897 14.2976 14.2976 14.6113 14.6113 14.6480 14.6480 14.6537 14.6537 14.6785 14.6785 15.1430 15.1430 15.2068 15.2068 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 0.0531 0.0531 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4219 ( 12291 PWs) bands (ev): -48.4489 -48.4489 -48.2101 -48.2101 -48.2101 -48.2101 -48.1379 -48.1379 -48.0556 -48.0556 -48.0556 -48.0556 -24.3841 -24.3841 -24.3689 -24.3689 -24.3506 -24.3506 -24.1904 -24.1904 -24.1885 -24.1885 -23.7198 -23.7198 -22.3114 -22.3114 -22.0263 -22.0263 -22.0107 -22.0107 -21.9507 -21.9507 -21.7639 -21.7639 -21.7592 -21.7592 -21.5973 -21.5973 -21.4735 -21.4735 -21.1977 -21.1977 -21.1474 -21.1474 -21.0639 -21.0639 -21.0177 -21.0177 -15.2866 -15.2866 -15.2866 -15.2866 -3.1526 -3.1526 -3.0712 -3.0712 -2.4531 -2.4531 -2.3905 -2.3905 -1.2397 -1.2397 -1.2015 -1.2015 -0.9592 -0.9592 -0.8272 -0.8272 0.2615 0.2615 0.4480 0.4480 0.5500 0.5500 0.7342 0.7342 6.6468 6.6468 6.7770 6.7770 6.8535 6.8535 7.0827 7.0827 7.1125 7.1125 7.1630 7.1630 7.4847 7.4847 7.6767 7.6767 7.7448 7.7448 7.7629 7.7629 8.1049 8.1049 8.1856 8.1856 8.2600 8.2600 8.6242 8.6242 8.7071 8.7071 8.9562 8.9562 9.2877 9.2877 9.4102 9.4102 9.4253 9.4253 10.1071 10.1071 10.6065 10.6065 10.6066 10.6066 10.7429 10.7429 10.9374 10.9374 10.9845 10.9845 11.0533 11.0533 11.0771 11.0771 11.0986 11.0986 11.3365 11.3365 11.3587 11.3587 11.4310 11.4310 13.0910 13.0910 13.1341 13.1341 13.4131 13.4131 13.4357 13.4357 14.0970 14.0970 14.1287 14.1287 14.1651 14.1651 14.3307 14.3307 14.3326 14.3326 14.4209 14.4209 14.5574 14.5574 14.5839 14.5839 14.6050 14.6050 15.4032 15.4032 15.5580 15.5580 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8438 ( 12270 PWs) bands (ev): -48.3542 -48.3542 -48.2355 -48.2355 -48.1625 -48.1625 -48.1625 -48.1625 -48.1034 -48.1034 -48.1034 -48.1034 -24.3739 -24.3739 -24.3222 -24.3222 -24.2962 -24.2962 -24.2539 -24.2539 -24.1650 -24.1650 -23.9220 -23.9220 -22.2265 -22.2265 -22.1474 -22.1474 -21.9714 -21.9714 -21.8377 -21.8377 -21.7850 -21.7850 -21.6650 -21.6650 -21.5407 -21.5407 -21.3088 -21.3088 -21.2706 -21.2706 -21.1793 -21.1793 -21.1593 -21.1593 -21.0795 -21.0795 -15.2734 -15.2734 -15.2734 -15.2734 -3.0919 -3.0919 -3.0417 -3.0417 -2.4178 -2.4178 -2.3186 -2.3186 -1.1626 -1.1626 -1.1570 -1.1570 -1.0388 -1.0388 -0.9477 -0.9477 0.2448 0.2448 0.4274 0.4274 0.5766 0.5766 0.7930 0.7930 6.5863 6.5863 6.6194 6.6194 6.8141 6.8141 6.8418 6.8418 6.9221 6.9221 7.0862 7.0862 7.4804 7.4804 7.6480 7.6480 7.6940 7.6940 7.7753 7.7753 8.2067 8.2067 8.3381 8.3381 8.4104 8.4104 8.8900 8.8900 9.0093 9.0093 9.0517 9.0517 9.1841 9.1841 9.7401 9.7401 9.7788 9.7788 9.9989 9.9989 10.0323 10.0323 10.1066 10.1066 10.2416 10.2416 10.3072 10.3072 10.3270 10.3270 10.5365 10.5365 10.6363 10.6363 10.6750 10.6750 10.9188 10.9188 10.9798 10.9798 12.0436 12.0436 13.5901 13.5901 13.6062 13.6062 13.6367 13.6367 13.8972 13.8972 14.0097 14.0097 14.0306 14.0306 14.0649 14.0649 14.1449 14.1449 14.1528 14.1528 14.4989 14.4989 14.5081 14.5081 14.7082 14.7082 14.9503 14.9503 15.5265 15.5265 15.5430 15.5430 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 0.4219 ( 12247 PWs) bands (ev): -48.4488 -48.4488 -48.2101 -48.2101 -48.2100 -48.2100 -48.1377 -48.1377 -48.0555 -48.0555 -48.0554 -48.0554 -24.3841 -24.3841 -24.3688 -24.3688 -24.3505 -24.3505 -24.1903 -24.1903 -24.1885 -24.1885 -23.7198 -23.7198 -22.3114 -22.3114 -22.0262 -22.0262 -22.0106 -22.0106 -21.9507 -21.9507 -21.7638 -21.7638 -21.7591 -21.7591 -21.5973 -21.5973 -21.4734 -21.4734 -21.1977 -21.1977 -21.1474 -21.1474 -21.0639 -21.0639 -21.0177 -21.0177 -15.2878 -15.2878 -15.2855 -15.2855 -3.1062 -3.1062 -3.0883 -3.0883 -2.4150 -2.4150 -2.3971 -2.3971 -1.4982 -1.4982 -1.1382 -1.1382 -0.8803 -0.8803 -0.8561 -0.8561 0.3262 0.3262 0.4147 0.4147 0.6344 0.6344 0.7362 0.7362 6.5786 6.5786 6.7892 6.7892 6.9304 6.9304 7.0130 7.0130 7.0797 7.0797 7.3199 7.3199 7.4953 7.4953 7.5977 7.5977 7.7268 7.7268 7.8085 7.8085 7.9354 7.9354 8.1893 8.1893 8.3412 8.3412 8.5329 8.5329 8.7526 8.7526 9.0126 9.0126 9.2390 9.2390 9.4070 9.4070 9.4525 9.4525 10.0533 10.0533 10.4842 10.4842 10.6099 10.6099 10.8111 10.8111 10.8971 10.8971 10.9272 10.9272 11.0072 11.0072 11.0369 11.0369 11.1421 11.1421 11.3256 11.3256 11.4044 11.4044 11.5383 11.5383 13.1796 13.1796 13.2772 13.2772 13.3927 13.3927 13.4750 13.4750 13.8795 13.8795 14.0127 14.0127 14.2025 14.2025 14.3270 14.3270 14.4472 14.4472 14.5215 14.5215 14.6934 14.6934 14.9081 14.9081 14.9876 14.9876 15.0753 15.0753 15.3094 15.3094 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 0.9754 0.9754 0.0296 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8438 ( 12273 PWs) bands (ev): -48.3543 -48.3543 -48.2354 -48.2354 -48.1625 -48.1625 -48.1624 -48.1624 -48.1035 -48.1035 -48.1033 -48.1033 -24.3739 -24.3739 -24.3222 -24.3222 -24.2962 -24.2962 -24.2539 -24.2539 -24.1649 -24.1649 -23.9221 -23.9221 -22.2265 -22.2265 -22.1474 -22.1474 -21.9714 -21.9714 -21.8377 -21.8377 -21.7850 -21.7850 -21.6650 -21.6650 -21.5407 -21.5407 -21.3088 -21.3088 -21.2707 -21.2707 -21.1793 -21.1793 -21.1593 -21.1593 -21.0795 -21.0795 -15.2739 -15.2739 -15.2730 -15.2730 -3.0624 -3.0624 -3.0535 -3.0535 -2.3552 -2.3552 -2.3437 -2.3437 -1.3363 -1.3363 -1.2047 -1.2047 -0.9578 -0.9578 -0.9478 -0.9478 0.3329 0.3329 0.3680 0.3680 0.7047 0.7047 0.7438 0.7438 6.5391 6.5391 6.6244 6.6244 6.7069 6.7069 6.8500 6.8500 7.0351 7.0351 7.2073 7.2073 7.4171 7.4171 7.4615 7.4615 7.8534 7.8534 8.0251 8.0251 8.1571 8.1571 8.3459 8.3459 8.4896 8.4896 8.5869 8.5869 9.0602 9.0602 9.2161 9.2161 9.2782 9.2782 9.4429 9.4429 9.5693 9.5693 9.8638 9.8638 9.9408 9.9408 10.1178 10.1178 10.1986 10.1986 10.3341 10.3341 10.3982 10.3982 10.5380 10.5380 10.6711 10.6711 10.7275 10.7275 10.9156 10.9156 11.0373 11.0373 12.0144 12.0144 13.6016 13.6016 13.7402 13.7402 13.8197 13.8197 13.8819 13.8819 13.9654 13.9654 14.0166 14.0166 14.1079 14.1079 14.2832 14.2832 14.3925 14.3925 14.4575 14.4575 14.5565 14.5565 14.8977 14.8977 14.9825 14.9825 15.1125 15.1125 15.3740 15.3740 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 0.4219 ( 12291 PWs) bands (ev): -48.4489 -48.4489 -48.2101 -48.2101 -48.2101 -48.2101 -48.1379 -48.1379 -48.0556 -48.0556 -48.0556 -48.0556 -24.3841 -24.3841 -24.3689 -24.3689 -24.3506 -24.3506 -24.1904 -24.1904 -24.1885 -24.1885 -23.7198 -23.7198 -22.3114 -22.3114 -22.0263 -22.0263 -22.0107 -22.0107 -21.9507 -21.9507 -21.7639 -21.7639 -21.7592 -21.7592 -21.5973 -21.5973 -21.4735 -21.4735 -21.1977 -21.1977 -21.1474 -21.1474 -21.0639 -21.0639 -21.0177 -21.0177 -15.2866 -15.2866 -15.2866 -15.2866 -3.1526 -3.1526 -3.0712 -3.0712 -2.4531 -2.4531 -2.3905 -2.3905 -1.2397 -1.2397 -1.2015 -1.2015 -0.9592 -0.9592 -0.8272 -0.8272 0.2615 0.2615 0.4480 0.4480 0.5500 0.5500 0.7342 0.7342 6.6468 6.6468 6.7770 6.7770 6.8535 6.8535 7.0827 7.0827 7.1125 7.1125 7.1630 7.1630 7.4847 7.4847 7.6767 7.6767 7.7448 7.7448 7.7629 7.7629 8.1049 8.1049 8.1856 8.1856 8.2600 8.2600 8.6242 8.6242 8.7071 8.7071 8.9562 8.9562 9.2877 9.2877 9.4102 9.4102 9.4253 9.4253 10.1071 10.1071 10.6065 10.6065 10.6066 10.6066 10.7429 10.7429 10.9374 10.9374 10.9845 10.9845 11.0533 11.0533 11.0771 11.0771 11.0986 11.0986 11.3365 11.3365 11.3587 11.3587 11.4310 11.4310 13.0910 13.0910 13.1341 13.1341 13.4131 13.4131 13.4357 13.4357 14.0970 14.0970 14.1287 14.1287 14.1651 14.1651 14.3307 14.3307 14.3326 14.3326 14.4209 14.4209 14.5574 14.5574 14.5839 14.5839 14.6050 14.6050 15.4032 15.4032 15.5580 15.5580 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8438 ( 12270 PWs) bands (ev): -48.3542 -48.3542 -48.2355 -48.2355 -48.1625 -48.1625 -48.1625 -48.1625 -48.1034 -48.1034 -48.1034 -48.1034 -24.3739 -24.3739 -24.3222 -24.3222 -24.2962 -24.2962 -24.2539 -24.2539 -24.1650 -24.1650 -23.9220 -23.9220 -22.2265 -22.2265 -22.1474 -22.1474 -21.9714 -21.9714 -21.8377 -21.8377 -21.7850 -21.7850 -21.6650 -21.6650 -21.5407 -21.5407 -21.3088 -21.3088 -21.2706 -21.2706 -21.1793 -21.1793 -21.1593 -21.1593 -21.0795 -21.0795 -15.2734 -15.2734 -15.2734 -15.2734 -3.0919 -3.0919 -3.0417 -3.0417 -2.4178 -2.4178 -2.3186 -2.3186 -1.1626 -1.1626 -1.1570 -1.1570 -1.0388 -1.0388 -0.9477 -0.9477 0.2448 0.2448 0.4274 0.4274 0.5766 0.5766 0.7930 0.7930 6.5863 6.5863 6.6194 6.6194 6.8141 6.8141 6.8418 6.8418 6.9221 6.9221 7.0862 7.0862 7.4804 7.4804 7.6480 7.6480 7.6940 7.6940 7.7753 7.7753 8.2067 8.2067 8.3381 8.3381 8.4104 8.4104 8.8900 8.8900 9.0093 9.0093 9.0517 9.0517 9.1841 9.1841 9.7401 9.7401 9.7788 9.7788 9.9989 9.9989 10.0323 10.0323 10.1066 10.1066 10.2416 10.2416 10.3072 10.3072 10.3271 10.3271 10.5365 10.5365 10.6363 10.6363 10.6750 10.6750 10.9188 10.9188 10.9798 10.9798 12.0436 12.0436 13.5901 13.5901 13.6062 13.6062 13.6367 13.6367 13.8972 13.8972 14.0097 14.0097 14.0306 14.0306 14.0649 14.0649 14.1449 14.1449 14.1528 14.1528 14.4989 14.4989 14.5081 14.5081 14.7082 14.7082 14.9503 14.9503 15.5265 15.5265 15.5430 15.5430 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 13.2297 ev ! total energy = -1088.14832293 Ry Harris-Foulkes estimate = -1088.14832294 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -902.75691730 Ry hartree contribution = 512.41610940 Ry xc contribution = -198.56274195 Ry ewald contribution = -499.24459247 Ry smearing contrib. (-TS) = -0.00018062 Ry convergence has been achieved in 12 iterations Writing output data file BaxMoSex3.save init_run : 4.10s CPU 4.24s WALL ( 1 calls) electrons : 159.02s CPU 160.54s WALL ( 1 calls) Called by init_run: wfcinit : 3.57s CPU 3.61s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 138.29s CPU 139.56s WALL ( 12 calls) sum_band : 18.72s CPU 18.91s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 1.87s CPU 1.91s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 325 calls) cegterg : 135.58s CPU 136.71s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.76s WALL ( 156 calls) addusdens : 0.96s CPU 0.97s WALL ( 12 calls) Called by *egterg: h_psi : 82.93s CPU 84.00s WALL ( 748 calls) s_psi : 7.57s CPU 7.51s WALL ( 748 calls) g_psi : 0.09s CPU 0.10s WALL ( 579 calls) cdiaghg : 34.24s CPU 34.25s WALL ( 735 calls) cegterg:over : 5.54s CPU 5.62s WALL ( 579 calls) cegterg:upda : 3.92s CPU 3.94s WALL ( 579 calls) cegterg:last : 1.51s CPU 1.49s WALL ( 156 calls) cdiaghg:chol : 1.77s CPU 1.77s WALL ( 735 calls) cdiaghg:inve : 1.44s CPU 1.41s WALL ( 735 calls) cdiaghg:para : 2.74s CPU 2.76s WALL ( 1470 calls) Called by h_psi: h_psi:vloc : 70.10s CPU 71.13s WALL ( 748 calls) h_psi:vnl : 12.68s CPU 12.70s WALL ( 748 calls) add_vuspsi : 6.58s CPU 6.60s WALL ( 748 calls) General routines calbec : 8.30s CPU 8.30s WALL ( 904 calls) fft : 0.20s CPU 0.27s WALL ( 387 calls) ffts : 0.08s CPU 0.05s WALL ( 100 calls) fftw : 79.79s CPU 80.88s WALL ( 343360 calls) interpolate : 0.11s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 45.21s CPU 46.08s WALL ( 343847 calls) PWSCF : 2m50.55s CPU 2m54.85s WALL This run was terminated on: 23:46:52 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=