Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:28:58 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 41 11 3625 1757 255 Max 68 42 12 3630 1772 262 Sum 2437 1507 421 130605 63489 9369 bravais-lattice index = 14 lattice parameter (alat) = 10.4761 a.u. unit-cell volume = 1327.3598 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.476074 celldm(2)= 1.000000 celldm(3)= 1.333099 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 1.333099 ) 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 0.750132 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Mo 14.00 95.94000 Mo( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2500440), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2500440), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2500440), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2500440), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2500440), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2500440), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2500440), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 130605 G-vectors FFT dimensions: ( 64, 64, 81) Smooth grid: 63489 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 444, 110) NL pseudopotentials 0.84 Mb ( 222, 248) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3630) G-vector shells 0.01 Mb ( 1701) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 444, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.83 Mb ( 248, 2, 110) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 91.99395, renormalised to 92.00000 Starting wfc are 130 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 59.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.8 secs total energy = -657.43523172 Ry Harris-Foulkes estimate = -661.50684845 Ry estimated scf accuracy < 5.19824446 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-03, avg # of iterations = 4.4 total cpu time spent up to now is 16.8 secs total energy = -655.34179174 Ry Harris-Foulkes estimate = -665.89487290 Ry estimated scf accuracy < 32.96771541 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-03, avg # of iterations = 4.1 total cpu time spent up to now is 22.8 secs total energy = -660.35609400 Ry Harris-Foulkes estimate = -660.88914276 Ry estimated scf accuracy < 1.41378756 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 2.5 total cpu time spent up to now is 26.7 secs total energy = -660.50032453 Ry Harris-Foulkes estimate = -660.55936770 Ry estimated scf accuracy < 0.16541953 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 6.3 total cpu time spent up to now is 34.4 secs total energy = -660.58017661 Ry Harris-Foulkes estimate = -660.59286072 Ry estimated scf accuracy < 0.03777284 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-05, avg # of iterations = 2.8 total cpu time spent up to now is 38.3 secs total energy = -660.58341217 Ry Harris-Foulkes estimate = -660.58395191 Ry estimated scf accuracy < 0.00180996 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 5.2 total cpu time spent up to now is 46.7 secs total energy = -660.58496595 Ry Harris-Foulkes estimate = -660.58545894 Ry estimated scf accuracy < 0.00129053 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 1.0 total cpu time spent up to now is 50.2 secs total energy = -660.58504332 Ry Harris-Foulkes estimate = -660.58508085 Ry estimated scf accuracy < 0.00010645 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 4.0 total cpu time spent up to now is 56.3 secs total energy = -660.58514568 Ry Harris-Foulkes estimate = -660.58516693 Ry estimated scf accuracy < 0.00006653 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 59.7 secs total energy = -660.58513809 Ry Harris-Foulkes estimate = -660.58514774 Ry estimated scf accuracy < 0.00002343 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 64.7 secs total energy = -660.58514788 Ry Harris-Foulkes estimate = -660.58514932 Ry estimated scf accuracy < 0.00000266 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 3.8 total cpu time spent up to now is 69.9 secs total energy = -660.58514843 Ry Harris-Foulkes estimate = -660.58514848 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 4.2 total cpu time spent up to now is 74.6 secs total energy = -660.58514848 Ry Harris-Foulkes estimate = -660.58514849 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 3.9 total cpu time spent up to now is 80.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7981 PWs) bands (ev): -56.8475 -56.8475 -56.8474 -56.8474 -32.8932 -32.8932 -32.8923 -32.8923 -30.5713 -30.5713 -30.5708 -30.5708 -30.3794 -30.3794 -30.3768 -30.3768 -13.7046 -13.7046 -12.9516 -12.9516 -12.6929 -12.6929 -12.6079 -12.6079 -12.3891 -12.3891 -12.2962 -12.2962 -11.4915 -11.4915 -11.2968 -11.2968 -5.8127 -5.8127 -5.8121 -5.8121 -3.6496 -3.6496 -3.6436 -3.6436 -3.6259 -3.6259 -2.2055 -2.2055 -0.4796 -0.4796 -0.4706 -0.4706 -0.4554 -0.4554 -0.3875 -0.3875 -0.3524 -0.3524 -0.0416 -0.0416 0.1572 0.1572 0.1857 0.1857 0.5284 0.5284 0.5512 0.5512 1.0811 1.0811 1.4585 1.4585 1.5001 1.5001 2.1627 2.1627 2.3880 2.3880 2.4488 2.4488 2.5056 2.5056 2.8826 2.8826 3.0738 3.0738 3.5392 3.5392 3.5495 3.5495 3.6110 3.6110 3.7164 3.7164 3.7598 3.7598 7.9042 7.9042 7.9110 7.9110 8.0950 8.0950 8.2294 8.2294 9.4744 9.4744 9.5360 9.5360 9.8178 9.8178 10.3065 10.3065 10.4215 10.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 7928 PWs) bands (ev): -56.8474 -56.8474 -56.8471 -56.8471 -32.8930 -32.8930 -32.8924 -32.8924 -30.5712 -30.5712 -30.5708 -30.5708 -30.3789 -30.3789 -30.3771 -30.3771 -13.6975 -13.6975 -12.9621 -12.9621 -12.6944 -12.6944 -12.6088 -12.6088 -12.3876 -12.3876 -12.2951 -12.2951 -11.4877 -11.4877 -11.2979 -11.2979 -5.8128 -5.8128 -5.8117 -5.8117 -3.6493 -3.6493 -3.6429 -3.6429 -3.6250 -3.6250 -2.1816 -2.1816 -0.4887 -0.4887 -0.4819 -0.4819 -0.4552 -0.4552 -0.4094 -0.4094 -0.3759 -0.3759 0.1066 0.1066 0.1440 0.1440 0.1766 0.1766 0.6019 0.6019 0.6134 0.6134 0.7499 0.7499 1.4290 1.4290 1.4667 1.4667 2.1472 2.1472 2.2642 2.2642 2.5111 2.5111 2.5788 2.5788 3.0742 3.0742 3.3361 3.3361 3.3582 3.3582 3.3884 3.3884 3.6092 3.6092 3.7856 3.7856 3.8098 3.8098 7.8234 7.8234 7.8862 7.8862 8.2896 8.2896 8.3234 8.3234 9.1540 9.1540 9.4067 9.4067 9.9266 9.9266 10.1731 10.1731 10.2064 10.2064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 7925 PWs) bands (ev): -56.8473 -56.8473 -56.8472 -56.8472 -32.8931 -32.8931 -32.8923 -32.8923 -30.5713 -30.5713 -30.5709 -30.5709 -30.3791 -30.3791 -30.3769 -30.3769 -13.6318 -13.6318 -12.9084 -12.9084 -12.7339 -12.7339 -12.6452 -12.6452 -12.4042 -12.4042 -12.3240 -12.3240 -11.4718 -11.4718 -11.3122 -11.3122 -5.8131 -5.8131 -5.8085 -5.8085 -3.6462 -3.6462 -3.6410 -3.6410 -3.6222 -3.6222 -2.2349 -2.2349 -0.9495 -0.9495 -0.7752 -0.7752 -0.7365 -0.7365 -0.3495 -0.3495 -0.1286 -0.1286 0.1247 0.1247 0.1817 0.1817 0.3505 0.3505 0.6480 0.6480 0.8900 0.8900 1.2247 1.2247 1.4040 1.4040 1.5171 1.5171 2.3019 2.3019 2.3758 2.3758 2.5399 2.5399 2.7186 2.7186 2.8126 2.8126 2.8529 2.8529 3.4176 3.4176 3.4331 3.4331 3.4890 3.4890 3.8421 3.8421 3.8788 3.8788 7.8862 7.8862 7.9955 7.9955 8.1922 8.1922 8.3583 8.3583 9.2102 9.2102 9.5918 9.5918 9.8046 9.8046 10.1543 10.1543 10.2740 10.2740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2500 ( 7906 PWs) bands (ev): -56.8472 -56.8472 -56.8471 -56.8471 -32.8929 -32.8929 -32.8924 -32.8924 -30.5713 -30.5713 -30.5709 -30.5709 -30.3787 -30.3787 -30.3773 -30.3773 -13.6260 -13.6260 -12.9166 -12.9166 -12.7346 -12.7346 -12.6459 -12.6459 -12.4039 -12.4039 -12.3232 -12.3232 -11.4685 -11.4685 -11.3133 -11.3133 -5.8128 -5.8128 -5.8087 -5.8087 -3.6458 -3.6458 -3.6407 -3.6407 -3.6220 -3.6220 -2.2344 -2.2344 -0.9156 -0.9156 -0.7812 -0.7812 -0.7235 -0.7235 -0.2150 -0.2150 -0.1432 -0.1432 0.0618 0.0618 0.1470 0.1470 0.2343 0.2343 0.7060 0.7060 0.9347 0.9347 1.0798 1.0798 1.3760 1.3760 1.5889 1.5889 2.1275 2.1275 2.3239 2.3239 2.4594 2.4594 2.7957 2.7957 2.8500 2.8500 3.1992 3.1992 3.4031 3.4031 3.4726 3.4726 3.5186 3.5186 3.7609 3.7609 3.8405 3.8405 7.9390 7.9390 7.9820 7.9820 8.1641 8.1641 8.4607 8.4607 9.1424 9.1424 9.5510 9.5510 9.9131 9.9131 10.0437 10.0437 10.1181 10.1181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 7924 PWs) bands (ev): -56.8472 -56.8472 -56.8472 -56.8472 -32.8930 -32.8930 -32.8926 -32.8926 -30.5715 -30.5715 -30.5713 -30.5713 -30.3786 -30.3786 -30.3775 -30.3775 -13.4708 -13.4708 -12.9582 -12.9582 -12.7161 -12.7161 -12.6530 -12.6530 -12.5249 -12.5249 -12.3327 -12.3327 -11.4294 -11.4294 -11.3480 -11.3480 -5.8149 -5.8149 -5.8019 -5.8019 -3.6459 -3.6459 -3.6380 -3.6380 -3.6103 -3.6103 -2.3151 -2.3151 -1.2589 -1.2589 -0.9732 -0.9732 -0.8778 -0.8778 -0.6251 -0.6251 -0.1543 -0.1543 0.2584 0.2584 0.3173 0.3173 0.5331 0.5331 0.8065 0.8065 0.8730 0.8730 1.4254 1.4254 1.7728 1.7728 1.7894 1.7894 2.3231 2.3231 2.4848 2.4848 2.5624 2.5624 2.7173 2.7173 2.8052 2.8052 2.9105 2.9105 3.2270 3.2270 3.2630 3.2630 3.3964 3.3964 3.8014 3.8014 3.9624 3.9624 7.9911 7.9911 8.1491 8.1491 8.2144 8.2144 8.6192 8.6192 8.9452 8.9452 9.2786 9.2786 9.5168 9.5168 10.1029 10.1029 10.1432 10.1432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2500 ( 7928 PWs) bands (ev): -56.8473 -56.8473 -56.8471 -56.8471 -32.8929 -32.8929 -32.8927 -32.8927 -30.5714 -30.5714 -30.5713 -30.5713 -30.3784 -30.3784 -30.3777 -30.3777 -13.4677 -13.4677 -12.9576 -12.9576 -12.7193 -12.7193 -12.6540 -12.6540 -12.5268 -12.5268 -12.3319 -12.3319 -11.4271 -11.4271 -11.3493 -11.3493 -5.8147 -5.8147 -5.8022 -5.8022 -3.6454 -3.6454 -3.6380 -3.6380 -3.6112 -3.6112 -2.3319 -2.3319 -1.3056 -1.3056 -0.9686 -0.9686 -0.8585 -0.8585 -0.3057 -0.3057 -0.1973 -0.1973 0.1722 0.1722 0.2314 0.2314 0.3939 0.3939 0.7519 0.7519 0.9429 0.9429 1.5179 1.5179 1.7065 1.7065 1.8473 1.8473 2.0714 2.0714 2.3424 2.3424 2.6560 2.6560 2.6950 2.6950 2.8192 2.8192 3.1654 3.1654 3.2012 3.2012 3.4628 3.4628 3.5095 3.5095 3.7045 3.7045 3.8315 3.8315 7.9570 7.9570 8.1839 8.1839 8.2228 8.2228 8.5960 8.5960 8.9939 8.9939 9.3861 9.3861 9.6557 9.6557 9.9635 9.9635 10.0909 10.0909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 7918 PWs) bands (ev): -56.8472 -56.8472 -56.8472 -56.8472 -32.8930 -32.8930 -32.8925 -32.8925 -30.5715 -30.5715 -30.5711 -30.5711 -30.3787 -30.3787 -30.3773 -30.3773 -13.5106 -13.5106 -12.8633 -12.8633 -12.8350 -12.8350 -12.6436 -12.6436 -12.4516 -12.4516 -12.3502 -12.3502 -11.4399 -11.4399 -11.3388 -11.3388 -5.8144 -5.8144 -5.8032 -5.8032 -3.6454 -3.6454 -3.6382 -3.6382 -3.6134 -3.6134 -2.2907 -2.2907 -1.1714 -1.1714 -1.0146 -1.0146 -0.8990 -0.8990 -0.5431 -0.5431 -0.1046 -0.1046 0.0978 0.0978 0.4273 0.4273 0.5871 0.5871 0.6475 0.6475 1.1957 1.1957 1.3007 1.3007 1.3923 1.3923 1.7772 1.7772 2.3655 2.3655 2.5384 2.5384 2.6122 2.6122 2.6954 2.6954 2.7306 2.7306 2.9001 2.9001 3.2866 3.2866 3.3155 3.3155 3.4022 3.4022 3.8182 3.8182 3.9083 3.9083 7.9606 7.9606 8.0859 8.0859 8.3373 8.3373 8.4491 8.4491 9.0325 9.0325 9.4702 9.4702 9.6539 9.6539 9.9958 9.9958 10.0672 10.0672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2500 ( 7920 PWs) bands (ev): -56.8472 -56.8472 -56.8472 -56.8472 -32.8929 -32.8929 -32.8926 -32.8926 -30.5715 -30.5715 -30.5712 -30.5712 -30.3785 -30.3785 -30.3776 -30.3776 -13.5065 -13.5065 -12.8665 -12.8665 -12.8361 -12.8361 -12.6454 -12.6454 -12.4523 -12.4523 -12.3491 -12.3491 -11.4378 -11.4378 -11.3397 -11.3397 -5.8142 -5.8142 -5.8036 -5.8036 -3.6451 -3.6451 -3.6383 -3.6383 -3.6141 -3.6141 -2.2991 -2.2991 -1.2214 -1.2214 -0.9721 -0.9721 -0.9410 -0.9410 -0.2899 -0.2899 -0.0418 -0.0418 0.1095 0.1095 0.2369 0.2369 0.4672 0.4672 0.6402 0.6402 1.0661 1.0661 1.3206 1.3206 1.5086 1.5086 1.9373 1.9373 2.0051 2.0051 2.4399 2.4399 2.5718 2.5718 2.6980 2.6980 2.8608 2.8608 3.1387 3.1387 3.3417 3.3417 3.4023 3.4023 3.4757 3.4757 3.7409 3.7409 3.8086 3.8086 8.0390 8.0390 8.1233 8.1233 8.2190 8.2190 8.4578 8.4578 9.1062 9.1062 9.4891 9.4891 9.7529 9.7529 9.9536 9.9536 10.0715 10.0715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 7920 PWs) bands (ev): -56.8472 -56.8472 -56.8472 -56.8472 -32.8929 -32.8929 -32.8927 -32.8927 -30.5717 -30.5717 -30.5713 -30.5713 -30.3783 -30.3783 -30.3778 -30.3778 -13.4025 -13.4025 -12.9573 -12.9573 -12.8149 -12.8149 -12.6171 -12.6171 -12.5018 -12.5018 -12.3647 -12.3647 -11.4062 -11.4062 -11.3692 -11.3692 -5.8152 -5.8152 -5.8002 -5.8002 -3.6461 -3.6461 -3.6365 -3.6365 -3.6071 -3.6071 -2.3325 -2.3325 -1.2586 -1.2586 -1.0904 -1.0904 -1.0068 -1.0068 -0.6756 -0.6756 -0.1057 -0.1057 0.0811 0.0811 0.5584 0.5584 0.6235 0.6235 0.7883 0.7883 1.0837 1.0837 1.4851 1.4851 1.6491 1.6491 1.9364 1.9364 1.9839 1.9839 2.6427 2.6427 2.6872 2.6872 2.8484 2.8484 2.8824 2.8824 2.9320 2.9320 3.0450 3.0450 3.3183 3.3183 3.5232 3.5232 3.6215 3.6215 3.8321 3.8321 8.1333 8.1333 8.1699 8.1699 8.2224 8.2224 8.4960 8.4960 9.1291 9.1291 9.3011 9.3011 9.5539 9.5539 9.8403 9.8403 9.9663 9.9663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2500 ( 7950 PWs) bands (ev): -56.8473 -56.8473 -56.8473 -56.8473 -32.8929 -32.8929 -32.8928 -32.8928 -30.5717 -30.5717 -30.5713 -30.5713 -30.3782 -30.3782 -30.3779 -30.3779 -13.3997 -13.3997 -12.9570 -12.9570 -12.8162 -12.8162 -12.6207 -12.6207 -12.5019 -12.5019 -12.3639 -12.3639 -11.4051 -11.4051 -11.3698 -11.3698 -5.8151 -5.8151 -5.8006 -5.8006 -3.6457 -3.6457 -3.6368 -3.6368 -3.6082 -3.6082 -2.3372 -2.3372 -1.3509 -1.3509 -1.1047 -1.1047 -1.0376 -1.0376 -0.3184 -0.3184 -0.0458 -0.0458 0.1608 0.1608 0.2863 0.2863 0.5551 0.5551 0.6810 0.6810 1.0743 1.0743 1.4704 1.4704 1.6877 1.6877 2.0207 2.0207 2.1214 2.1214 2.1397 2.1397 2.7378 2.7378 2.8537 2.8537 2.9173 2.9173 3.0118 3.0118 3.2958 3.2958 3.4031 3.4031 3.5072 3.5072 3.6179 3.6179 3.7404 3.7404 8.0575 8.0575 8.1768 8.1768 8.2509 8.2509 8.5032 8.5032 9.1587 9.1587 9.3080 9.3080 9.7362 9.7362 9.8703 9.8703 10.0756 10.0756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2500 ( 7906 PWs) bands (ev): -56.8472 -56.8472 -56.8471 -56.8471 -32.8930 -32.8930 -32.8924 -32.8924 -30.5713 -30.5713 -30.5709 -30.5709 -30.3787 -30.3787 -30.3772 -30.3772 -13.6259 -13.6259 -12.9173 -12.9173 -12.7342 -12.7342 -12.6463 -12.6463 -12.4035 -12.4035 -12.3230 -12.3230 -11.4688 -11.4688 -11.3132 -11.3132 -5.8128 -5.8128 -5.8087 -5.8087 -3.6460 -3.6460 -3.6406 -3.6406 -3.6219 -3.6219 -2.2296 -2.2296 -0.9561 -0.9561 -0.7853 -0.7853 -0.7007 -0.7007 -0.2526 -0.2526 -0.1273 -0.1273 0.0326 0.0326 0.2320 0.2320 0.4371 0.4371 0.5784 0.5784 0.6911 0.6911 1.1534 1.1534 1.5190 1.5190 1.5633 1.5633 2.0192 2.0192 2.3001 2.3001 2.6691 2.6691 2.7202 2.7202 2.8530 2.8530 3.2484 3.2484 3.2934 3.2934 3.4776 3.4776 3.4901 3.4901 3.7781 3.7781 3.8572 3.8572 7.9102 7.9102 8.0490 8.0490 8.2584 8.2584 8.3405 8.3405 9.1539 9.1539 9.4903 9.4903 9.8793 9.8793 10.1068 10.1068 10.1801 10.1801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2500 ( 7928 PWs) bands (ev): -56.8473 -56.8473 -56.8471 -56.8471 -32.8929 -32.8929 -32.8926 -32.8926 -30.5715 -30.5715 -30.5713 -30.5713 -30.3784 -30.3784 -30.3776 -30.3776 -13.4672 -13.4672 -12.9593 -12.9593 -12.7190 -12.7190 -12.6539 -12.6539 -12.5260 -12.5260 -12.3317 -12.3317 -11.4277 -11.4277 -11.3489 -11.3489 -5.8147 -5.8147 -5.8022 -5.8022 -3.6456 -3.6456 -3.6380 -3.6380 -3.6112 -3.6112 -2.3244 -2.3244 -1.3358 -1.3358 -0.9717 -0.9717 -0.8409 -0.8409 -0.3469 -0.3469 -0.1773 -0.1773 0.1896 0.1896 0.3346 0.3346 0.4813 0.4813 0.6138 0.6138 0.8276 0.8276 1.5699 1.5699 1.7800 1.7800 1.8320 1.8320 2.0058 2.0058 2.3560 2.3560 2.5736 2.5736 2.8629 2.8629 2.9164 2.9164 3.0782 3.0782 3.2040 3.2040 3.3944 3.3944 3.4281 3.4281 3.7117 3.7117 3.8827 3.8827 8.0668 8.0668 8.1298 8.1298 8.2794 8.2794 8.4920 8.4920 9.0017 9.0017 9.3168 9.3168 9.7221 9.7221 9.9970 9.9970 10.1383 10.1383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.2410 ev ! total energy = -660.58514849 Ry Harris-Foulkes estimate = -660.58514849 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.82156293 Ry hartree contribution = 218.88538899 Ry xc contribution = -133.26964182 Ry ewald contribution = -390.37933272 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file AlTlxMoO4x2.save init_run : 1.86s CPU 2.02s WALL ( 1 calls) electrons : 71.18s CPU 74.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.31s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 60.32s CPU 61.00s WALL ( 14 calls) sum_band : 8.70s CPU 9.99s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.11s WALL ( 15 calls) newd : 2.00s CPU 3.47s WALL ( 15 calls) mix_rho : 0.09s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.18s WALL ( 348 calls) cegterg : 58.21s CPU 58.79s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.98s WALL ( 168 calls) addusdens : 1.42s CPU 2.63s WALL ( 14 calls) Called by *egterg: h_psi : 30.79s CPU 31.15s WALL ( 772 calls) s_psi : 3.45s CPU 3.39s WALL ( 772 calls) g_psi : 0.06s CPU 0.09s WALL ( 592 calls) cdiaghg : 16.67s CPU 16.86s WALL ( 760 calls) cegterg:over : 3.00s CPU 2.99s WALL ( 592 calls) cegterg:upda : 2.45s CPU 2.46s WALL ( 592 calls) cegterg:last : 0.86s CPU 0.85s WALL ( 169 calls) cdiaghg:chol : 1.00s CPU 1.04s WALL ( 760 calls) cdiaghg:inve : 0.78s CPU 0.78s WALL ( 760 calls) cdiaghg:para : 1.29s CPU 1.41s WALL ( 1520 calls) Called by h_psi: h_psi:vloc : 24.23s CPU 24.61s WALL ( 772 calls) h_psi:vnl : 6.44s CPU 6.39s WALL ( 772 calls) add_vuspsi : 3.08s CPU 3.23s WALL ( 772 calls) General routines calbec : 4.52s CPU 4.28s WALL ( 940 calls) fft : 0.22s CPU 0.26s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 25.84s CPU 26.61s WALL ( 244656 calls) interpolate : 0.08s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 9.10s CPU 9.47s WALL ( 245221 calls) PWSCF : 1m17.68s CPU 1m22.72s WALL This run was terminated on: 19:30:20 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=