Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:10:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 14 4 2017 878 130 Max 26 15 5 2032 909 141 Sum 1813 1069 301 145547 64555 9709 bravais-lattice index = 14 lattice parameter (alat) = 9.0688 a.u. unit-cell volume = 1480.9478 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 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)= 9.068795 celldm(2)= 1.000000 celldm(3)= 2.292769 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 2.292769 ) 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 0.436154 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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. # 3 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) As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7642564 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7642564 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7642564 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7642564 ) 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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] 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 0.1453846), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1453846), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1453846), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1453846), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1453846), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1453846), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1453846), 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: 145547 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 64555 G-vectors FFT dimensions: ( 40, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 244, 116) NL pseudopotentials 0.58 Mb ( 122, 312) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2019) G-vector shells 0.01 Mb ( 1022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 244, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.10 Mb ( 312, 2, 116) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.99251, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 16.1 secs total energy = -463.00370998 Ry Harris-Foulkes estimate = -467.12078448 Ry estimated scf accuracy < 5.60969821 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 3.7 total cpu time spent up to now is 29.4 secs total energy = -464.94292562 Ry Harris-Foulkes estimate = -467.66330260 Ry estimated scf accuracy < 5.62308448 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 1.2 total cpu time spent up to now is 36.6 secs total energy = -465.14242894 Ry Harris-Foulkes estimate = -465.47484216 Ry estimated scf accuracy < 0.65974224 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 50.3 secs total energy = -466.07273646 Ry Harris-Foulkes estimate = -466.25803425 Ry estimated scf accuracy < 0.76976272 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 1.1 total cpu time spent up to now is 57.2 secs total energy = -465.97506568 Ry Harris-Foulkes estimate = -466.08632911 Ry estimated scf accuracy < 0.38482292 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 65.9 secs total energy = -466.03572773 Ry Harris-Foulkes estimate = -466.03690225 Ry estimated scf accuracy < 0.02925827 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.05E-05, avg # of iterations = 4.4 total cpu time spent up to now is 74.8 secs total energy = -466.03126739 Ry Harris-Foulkes estimate = -466.03711819 Ry estimated scf accuracy < 0.02556375 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 1.3 total cpu time spent up to now is 81.5 secs total energy = -466.02931808 Ry Harris-Foulkes estimate = -466.03230059 Ry estimated scf accuracy < 0.01148088 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 8.4 total cpu time spent up to now is 94.7 secs total energy = -466.03151429 Ry Harris-Foulkes estimate = -466.03155091 Ry estimated scf accuracy < 0.00113172 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.18E-06, avg # of iterations = 5.0 total cpu time spent up to now is 104.4 secs total energy = -466.03138912 Ry Harris-Foulkes estimate = -466.03160117 Ry estimated scf accuracy < 0.00091925 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -466.03124053 Ry Harris-Foulkes estimate = -466.03142356 Ry estimated scf accuracy < 0.00039780 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 3.9 total cpu time spent up to now is 125.1 secs total energy = -466.03139209 Ry Harris-Foulkes estimate = -466.03139047 Ry estimated scf accuracy < 0.00001592 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 1.1 total cpu time spent up to now is 132.2 secs total energy = -466.03138852 Ry Harris-Foulkes estimate = -466.03139265 Ry estimated scf accuracy < 0.00002080 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 139.9 secs total energy = -466.03138692 Ry Harris-Foulkes estimate = -466.03138889 Ry estimated scf accuracy < 0.00001144 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 146.9 secs total energy = -466.03138706 Ry Harris-Foulkes estimate = -466.03138721 Ry estimated scf accuracy < 0.00000613 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 154.2 secs total energy = -466.03138720 Ry Harris-Foulkes estimate = -466.03138713 Ry estimated scf accuracy < 0.00000577 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 160.6 secs total energy = -466.03138503 Ry Harris-Foulkes estimate = -466.03138725 Ry estimated scf accuracy < 0.00000523 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 2.4 total cpu time spent up to now is 168.9 secs total energy = -466.03138583 Ry Harris-Foulkes estimate = -466.03138596 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.2 total cpu time spent up to now is 182.1 secs total energy = -466.03138605 Ry Harris-Foulkes estimate = -466.03138613 Ry estimated scf accuracy < 0.00000028 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 188.8 secs total energy = -466.03138601 Ry Harris-Foulkes estimate = -466.03138606 Ry estimated scf accuracy < 0.00000012 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 199.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8049 PWs) bands (ev): -16.5029 -16.5029 -16.1806 -16.1806 -16.1805 -16.1805 -14.2416 -14.2416 -14.2415 -14.2415 -13.8890 -13.8890 -13.7965 -13.7965 -13.7843 -13.7843 -13.7501 -13.7501 -13.6741 -13.6741 -13.6625 -13.6625 -13.5418 -13.5418 -5.7165 -5.7165 -5.1214 -5.1214 -5.1207 -5.1207 -2.3642 -2.3642 -2.3543 -2.3543 -2.0688 -2.0688 -1.7767 -1.7767 -1.7702 -1.7702 -1.7350 -1.7350 -1.4864 -1.4864 -1.4691 -1.4691 -1.3197 -1.3197 0.6345 0.6345 0.6350 0.6350 0.8296 0.8296 0.8322 0.8322 0.9364 0.9364 1.2893 1.2893 1.3559 1.3559 1.5857 1.5857 1.5892 1.5892 1.8978 1.8978 1.9411 1.9411 1.9465 1.9465 2.0174 2.0174 2.1557 2.1557 2.1658 2.1658 2.5423 2.5423 2.5467 2.5467 2.5688 2.5688 2.6201 2.6201 2.6270 2.6270 2.6278 2.6278 3.0879 3.0879 3.1920 3.1920 3.1983 3.1983 7.8758 7.8758 9.5188 9.5188 9.5196 9.5196 11.7034 11.7034 11.7077 11.7077 12.1462 12.1462 12.1560 12.1560 12.3062 12.3062 12.8833 12.8834 12.9356 12.9356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1454 ( 8020 PWs) bands (ev): -16.4593 -16.4592 -16.3392 -16.3392 -16.0576 -16.0576 -14.3789 -14.3788 -14.0654 -14.0652 -13.9358 -13.9349 -13.7933 -13.7854 -13.7815 -13.7722 -13.7602 -13.7561 -13.7175 -13.7100 -13.6149 -13.6056 -13.5639 -13.5590 -5.6394 -5.6390 -5.4217 -5.4211 -4.8773 -4.8770 -2.5111 -2.5098 -2.2335 -2.2095 -2.1342 -2.1096 -1.7730 -1.7646 -1.7405 -1.7278 -1.7275 -1.7075 -1.5068 -1.4976 -1.4306 -1.4148 -1.3588 -1.3482 0.3764 0.3773 0.6079 0.6091 0.8861 0.8895 0.9510 0.9561 1.0648 1.0653 1.1719 1.1775 1.5163 1.5213 1.6728 1.6743 1.6836 1.6840 1.8514 1.8608 1.9000 1.9072 1.9395 1.9405 1.9962 2.0005 2.0453 2.0468 2.3394 2.3458 2.3487 2.3588 2.4079 2.4097 2.4792 2.4966 2.5574 2.5694 2.5766 2.5926 2.9490 2.9551 3.1013 3.1032 3.1422 3.1467 3.1618 3.1683 8.1564 8.1567 8.8124 8.8131 9.9828 9.9830 11.3456 11.3509 12.0177 12.0423 12.0907 12.1076 12.2239 12.2432 12.4319 12.4790 12.6511 12.6649 13.1457 13.1765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8059 PWs) bands (ev): -16.4048 -16.4048 -16.1374 -16.1371 -16.1118 -16.1117 -14.2687 -14.2639 -14.2190 -14.2089 -13.9136 -13.9102 -13.8601 -13.8569 -13.8460 -13.8365 -13.7996 -13.7929 -13.7884 -13.7805 -13.6974 -13.6928 -13.6022 -13.5969 -5.5398 -5.5394 -5.1576 -5.1563 -5.0228 -5.0220 -2.5321 -2.5058 -2.3777 -2.3366 -1.9494 -1.9282 -1.8140 -1.7757 -1.7051 -1.6946 -1.6744 -1.6572 -1.5697 -1.5233 -1.3771 -1.3557 -1.2251 -1.1952 0.4489 0.4523 0.5217 0.5249 0.7123 0.7181 0.8055 0.8063 0.9821 0.9833 1.1507 1.1597 1.4540 1.4596 1.5145 1.5198 1.6784 1.6840 1.8417 1.8494 1.9691 1.9758 2.0485 2.0510 2.1382 2.1392 2.2391 2.2423 2.2924 2.2996 2.3660 2.3694 2.4326 2.4392 2.5022 2.5154 2.5987 2.6036 2.6838 2.6883 2.7004 2.7059 3.0568 3.0585 3.1422 3.1472 3.2102 3.2145 8.4721 8.4725 9.5984 9.6010 9.7263 9.7276 11.7125 11.7558 11.8433 11.8670 11.9282 11.9645 12.0653 12.1227 12.4560 12.4797 12.7316 12.7411 12.9431 12.9722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1454 ( 8051 PWs) bands (ev): -16.3662 -16.3662 -16.2607 -16.2606 -16.0224 -16.0223 -14.3429 -14.3402 -14.0968 -14.0922 -13.9915 -13.9869 -13.8675 -13.8617 -13.8314 -13.8255 -13.7967 -13.7911 -13.7802 -13.7701 -13.6593 -13.6529 -13.6319 -13.6248 -5.4867 -5.4860 -5.3267 -5.3266 -4.8909 -4.8905 -2.6339 -2.6099 -2.2407 -2.2039 -2.0497 -2.0286 -1.8066 -1.7565 -1.6982 -1.6586 -1.6283 -1.6170 -1.5018 -1.4821 -1.4484 -1.4282 -1.2283 -1.2010 0.3344 0.3403 0.4037 0.4038 0.8656 0.8691 0.9647 0.9668 0.9864 0.9882 1.1753 1.1837 1.4335 1.4363 1.4956 1.5007 1.7245 1.7316 1.9060 1.9098 1.9462 1.9491 1.9772 1.9871 2.0809 2.0835 2.1864 2.1904 2.2026 2.2098 2.3525 2.3569 2.4761 2.4782 2.5105 2.5187 2.5967 2.6056 2.6232 2.6250 2.9042 2.9070 3.0878 3.0916 3.1102 3.1155 3.1404 3.1447 8.6874 8.6875 9.1373 9.1387 9.9729 9.9737 11.5011 11.5164 11.8830 11.9141 11.9859 12.0152 12.2528 12.2583 12.5079 12.5433 12.7195 12.7453 13.0246 13.0344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8073 PWs) bands (ev): -16.1993 -16.1992 -16.0634 -16.0632 -16.0056 -16.0055 -14.3306 -14.3244 -14.2038 -14.1938 -14.1274 -14.1201 -13.9703 -13.9641 -13.9031 -13.8987 -13.8692 -13.8668 -13.8243 -13.8108 -13.7285 -13.7256 -13.7034 -13.6949 -5.2337 -5.2329 -5.1603 -5.1597 -4.9098 -4.9093 -2.7704 -2.7583 -2.3413 -2.3110 -2.0636 -2.0286 -1.8005 -1.7715 -1.6722 -1.6486 -1.5727 -1.5685 -1.3460 -1.3348 -1.1455 -1.1412 -0.9885 -0.9654 0.2273 0.2298 0.4756 0.4825 0.5544 0.5572 0.8340 0.8348 0.8827 0.8858 1.0916 1.1007 1.3148 1.3169 1.4369 1.4386 1.6150 1.6173 1.7316 1.7414 1.8966 1.9022 1.9410 1.9467 2.1654 2.1677 2.2172 2.2246 2.3687 2.3753 2.4257 2.4287 2.4692 2.4698 2.6368 2.6409 2.6754 2.6780 2.7705 2.7741 2.8897 2.8976 3.0401 3.0453 3.1593 3.1601 3.2387 3.2423 9.4215 9.4223 9.7300 9.7314 10.0209 10.0222 11.6226 11.6707 11.7803 11.8175 11.9147 11.9816 12.0249 12.0853 12.3755 12.4046 12.6159 12.6454 12.7048 12.7203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1454 ( 8061 PWs) bands (ev): -16.1848 -16.1848 -16.0983 -16.0981 -15.9854 -15.9852 -14.3015 -14.2971 -14.2315 -14.2274 -14.1412 -14.1271 -13.9503 -13.9429 -13.9103 -13.9077 -13.8701 -13.8641 -13.8224 -13.8167 -13.7217 -13.7193 -13.7079 -13.7003 -5.2406 -5.2400 -5.1530 -5.1520 -4.9073 -4.9068 -2.7975 -2.7833 -2.3229 -2.3055 -2.0144 -2.0081 -1.8148 -1.7834 -1.6999 -1.6732 -1.5462 -1.5296 -1.3759 -1.3655 -1.1051 -1.0980 -1.0093 -0.9885 0.2116 0.2154 0.4741 0.4812 0.5920 0.5933 0.7631 0.7761 0.9096 0.9128 1.1230 1.1243 1.2318 1.2336 1.4142 1.4157 1.6125 1.6174 1.8187 1.8215 1.8952 1.9041 1.9813 1.9878 2.1177 2.1209 2.2507 2.2532 2.3573 2.3624 2.3824 2.3859 2.5543 2.5563 2.6308 2.6336 2.7177 2.7181 2.7750 2.7781 2.8962 2.8973 2.9892 2.9939 3.1351 3.1379 3.2220 3.2230 9.5250 9.5260 9.6273 9.6283 10.0127 10.0131 11.6200 11.6418 11.6877 11.7395 11.9691 12.0282 12.1070 12.1521 12.2936 12.3341 12.6762 12.7327 12.7660 12.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8056 PWs) bands (ev): -16.2466 -16.2465 -16.0719 -16.0715 -16.0304 -16.0301 -14.3102 -14.3037 -14.2036 -14.1891 -14.0734 -14.0717 -13.9403 -13.9395 -13.8863 -13.8834 -13.8473 -13.8415 -13.8216 -13.8087 -13.7681 -13.7611 -13.6766 -13.6716 -5.2798 -5.2790 -5.1883 -5.1870 -4.8971 -4.8965 -2.6507 -2.6286 -2.4706 -2.4348 -2.0733 -2.0723 -1.8300 -1.8232 -1.5737 -1.5710 -1.5127 -1.4767 -1.3937 -1.3789 -1.3135 -1.3058 -1.0296 -1.0249 0.2919 0.2925 0.4886 0.4919 0.6769 0.6834 0.6969 0.7020 1.0024 1.0040 1.1596 1.1628 1.2488 1.2502 1.4887 1.4909 1.5071 1.5152 1.8084 1.8145 1.9389 1.9423 1.9888 1.9940 2.1942 2.1947 2.2850 2.2893 2.3047 2.3096 2.4360 2.4421 2.4535 2.4550 2.5824 2.5860 2.6735 2.6788 2.7843 2.7894 2.8420 2.8519 3.0383 3.0397 3.0739 3.0794 3.2304 3.2327 9.2071 9.2076 9.7255 9.7290 9.9506 9.9518 11.7160 11.7304 11.7792 11.7939 11.9208 11.9767 12.0343 12.0578 12.4346 12.4939 12.5355 12.5655 12.8028 12.8061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1454 ( 8061 PWs) bands (ev): -16.2204 -16.2203 -16.1413 -16.1411 -15.9862 -15.9862 -14.3048 -14.2996 -14.1853 -14.1717 -14.1144 -14.1084 -13.9338 -13.9303 -13.8934 -13.8859 -13.8398 -13.8370 -13.8254 -13.8154 -13.7375 -13.7341 -13.6945 -13.6878 -5.2754 -5.2745 -5.2090 -5.2080 -4.8746 -4.8741 -2.7018 -2.6959 -2.3815 -2.3669 -2.1274 -2.1165 -1.7822 -1.7697 -1.6512 -1.6390 -1.4735 -1.4476 -1.4007 -1.3756 -1.2413 -1.2181 -1.1046 -1.0912 0.2996 0.3045 0.4427 0.4489 0.6767 0.6794 0.8262 0.8306 0.9517 0.9575 1.0097 1.0149 1.3404 1.3440 1.4301 1.4329 1.6360 1.6428 1.7748 1.7802 1.8672 1.8708 2.0200 2.0247 2.2111 2.2145 2.2285 2.2339 2.3391 2.3460 2.4356 2.4413 2.4986 2.5013 2.6340 2.6357 2.6570 2.6641 2.7503 2.7591 2.8984 2.9038 3.0092 3.0124 3.0633 3.0662 3.1881 3.1937 9.3176 9.3187 9.5739 9.5764 9.9833 9.9840 11.6627 11.6891 11.7529 11.7693 11.8177 11.8622 12.2127 12.2470 12.4150 12.4459 12.5979 12.6476 12.8040 12.8439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8062 PWs) bands (ev): -16.1033 -16.1031 -16.0308 -16.0307 -16.0049 -16.0047 -14.3125 -14.2988 -14.2846 -14.2773 -14.1659 -14.1582 -13.9629 -13.9627 -13.9016 -13.8949 -13.8922 -13.8813 -13.8107 -13.8092 -13.7987 -13.7965 -13.7436 -13.7427 -5.2573 -5.2566 -4.9849 -4.9837 -4.8673 -4.8661 -2.7185 -2.7072 -2.4194 -2.4138 -2.3651 -2.3460 -1.6755 -1.6616 -1.5692 -1.5396 -1.4937 -1.4927 -1.3648 -1.3471 -1.2452 -1.2449 -0.8703 -0.8511 0.4261 0.4315 0.4703 0.4716 0.6562 0.6566 0.6840 0.6855 0.7794 0.7812 0.9465 0.9496 1.3945 1.3986 1.4623 1.4640 1.5848 1.5875 1.6703 1.6709 1.8209 1.8220 1.9708 1.9728 2.0934 2.0947 2.2119 2.2144 2.3953 2.3959 2.4045 2.4064 2.5546 2.5574 2.6605 2.6645 2.7547 2.7564 2.8638 2.8646 2.9963 2.9984 3.0066 3.0131 3.0686 3.0699 3.2282 3.2291 9.7419 9.7458 9.7498 9.7512 9.9950 9.9983 11.6618 11.6947 11.7257 11.7265 11.9508 11.9619 12.0524 12.0646 12.3866 12.4367 12.5643 12.5689 12.7416 12.7477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1454 ( 8071 PWs) bands (ev): -16.1011 -16.1009 -16.0328 -16.0327 -16.0053 -16.0051 -14.3464 -14.3404 -14.2314 -14.2205 -14.1776 -14.1678 -13.9572 -13.9535 -13.9232 -13.9123 -13.8830 -13.8696 -13.8275 -13.8239 -13.7903 -13.7870 -13.7426 -13.7403 -5.2050 -5.2037 -5.0788 -5.0773 -4.8265 -4.8256 -2.7209 -2.7123 -2.4550 -2.4377 -2.3255 -2.3148 -1.6945 -1.6614 -1.6290 -1.6063 -1.4785 -1.4631 -1.3120 -1.2850 -1.1661 -1.1435 -0.9695 -0.9463 0.4239 0.4282 0.4874 0.4913 0.6079 0.6125 0.6998 0.7061 0.7875 0.7929 0.9396 0.9426 1.3393 1.3431 1.4466 1.4511 1.5483 1.5510 1.6884 1.6902 1.8220 1.8242 1.9640 1.9673 2.1766 2.1827 2.2955 2.2991 2.3819 2.3885 2.4363 2.4401 2.5188 2.5223 2.7288 2.7317 2.7965 2.8001 2.8296 2.8317 2.9085 2.9103 2.9997 3.0039 3.0743 3.0766 3.1804 3.1847 9.7214 9.7242 9.7532 9.7553 10.0269 10.0301 11.6055 11.6278 11.6857 11.7124 11.8967 11.9220 12.2277 12.2612 12.3640 12.4094 12.4824 12.5249 12.6602 12.7090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1454 ( 8051 PWs) bands (ev): -16.3664 -16.3664 -16.2603 -16.2602 -16.0226 -16.0225 -14.3380 -14.3356 -14.1171 -14.1120 -13.9747 -13.9729 -13.8613 -13.8547 -13.8183 -13.8134 -13.8106 -13.8061 -13.7772 -13.7680 -13.6842 -13.6760 -13.6143 -13.6092 -5.4852 -5.4851 -5.3293 -5.3282 -4.8902 -4.8897 -2.6272 -2.6141 -2.2245 -2.1995 -2.0705 -2.0432 -1.7842 -1.7629 -1.6912 -1.6511 -1.6375 -1.5955 -1.5717 -1.5644 -1.3335 -1.3093 -1.2771 -1.2676 0.3237 0.3281 0.4392 0.4425 0.8134 0.8147 0.9173 0.9193 1.0640 1.0666 1.2199 1.2229 1.3280 1.3317 1.5627 1.5644 1.7259 1.7277 1.8723 1.8746 1.9343 1.9394 2.0344 2.0391 2.0878 2.0902 2.1618 2.1646 2.2440 2.2470 2.3563 2.3638 2.4203 2.4277 2.5206 2.5368 2.5618 2.5714 2.6604 2.6761 2.9089 2.9183 3.0460 3.0489 3.0720 3.0753 3.2048 3.2118 8.6646 8.6653 9.1808 9.1816 9.9456 9.9467 11.4971 11.5251 11.8432 11.8713 12.0151 12.0576 12.2496 12.2991 12.4983 12.5085 12.7600 12.7750 12.9976 13.0269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1454 ( 8061 PWs) bands (ev): -16.1832 -16.1831 -16.1018 -16.1017 -15.9833 -15.9832 -14.3265 -14.3228 -14.1858 -14.1776 -14.1495 -14.1440 -13.9555 -13.9512 -13.9064 -13.8990 -13.8797 -13.8706 -13.8363 -13.8255 -13.7276 -13.7246 -13.6929 -13.6842 -5.2181 -5.2172 -5.1855 -5.1847 -4.8964 -4.8962 -2.7987 -2.7874 -2.2735 -2.2595 -2.1127 -2.0990 -1.7574 -1.7139 -1.7071 -1.6663 -1.5361 -1.5293 -1.3845 -1.3789 -1.1638 -1.1496 -0.9667 -0.9485 0.2494 0.2550 0.5385 0.5406 0.5936 0.5957 0.6541 0.6593 0.9524 0.9561 1.0814 1.0872 1.1627 1.1718 1.4215 1.4255 1.6744 1.6800 1.7845 1.7860 1.8899 1.8988 2.0466 2.0520 2.1533 2.1572 2.2386 2.2420 2.3640 2.3728 2.4115 2.4129 2.4633 2.4688 2.6811 2.6864 2.7071 2.7111 2.7866 2.7891 2.8513 2.8609 2.9415 2.9421 3.1645 3.1648 3.2379 3.2439 9.4729 9.4746 9.6990 9.7015 9.9965 9.9966 11.6142 11.6414 11.6512 11.6750 12.0061 12.0738 12.1614 12.2141 12.3112 12.3671 12.4924 12.5342 12.7716 12.8179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.7702 ev ! total energy = -466.03138604 Ry Harris-Foulkes estimate = -466.03138605 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -167.01692822 Ry hartree contribution = 138.71829662 Ry xc contribution = -133.51995967 Ry ewald contribution = -304.21279477 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file AlAsO4.save init_run : 8.38s CPU 4.52s WALL ( 1 calls) electrons : 295.72s CPU 191.97s WALL ( 1 calls) Called by init_run: wfcinit : 6.72s CPU 3.59s WALL ( 1 calls) potinit : 0.35s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 233.78s CPU 159.54s WALL ( 21 calls) sum_band : 55.80s CPU 29.02s WALL ( 21 calls) v_of_rho : 0.43s CPU 0.22s WALL ( 22 calls) v_h : 0.04s CPU 0.02s WALL ( 22 calls) v_xc : 0.39s CPU 0.19s WALL ( 22 calls) newd : 5.17s CPU 2.87s WALL ( 22 calls) mix_rho : 0.50s CPU 0.28s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.22s WALL ( 516 calls) cegterg : 230.08s CPU 157.59s WALL ( 252 calls) Called by sum_band: sum_band:bec : 4.52s CPU 2.31s WALL ( 252 calls) addusdens : 1.78s CPU 1.10s WALL ( 21 calls) Called by *egterg: h_psi : 168.42s CPU 104.55s WALL ( 912 calls) s_psi : 7.50s CPU 5.01s WALL ( 912 calls) g_psi : 0.10s CPU 0.07s WALL ( 648 calls) cdiaghg : 43.15s CPU 38.20s WALL ( 900 calls) cegterg:over : 5.49s CPU 5.33s WALL ( 648 calls) cegterg:upda : 4.02s CPU 2.84s WALL ( 648 calls) cegterg:last : 1.12s CPU 1.14s WALL ( 252 calls) cdiaghg:chol : 1.51s CPU 1.37s WALL ( 900 calls) cdiaghg:inve : 1.06s CPU 1.01s WALL ( 900 calls) cdiaghg:para : 3.14s CPU 2.80s WALL ( 1800 calls) Called by h_psi: h_psi:vloc : 150.90s CPU 92.95s WALL ( 912 calls) h_psi:vnl : 17.34s CPU 11.48s WALL ( 912 calls) add_vuspsi : 8.36s CPU 5.49s WALL ( 912 calls) General routines calbec : 13.90s CPU 8.51s WALL ( 1164 calls) fft : 1.63s CPU 0.87s WALL ( 666 calls) ffts : 0.24s CPU 0.13s WALL ( 172 calls) fftw : 189.30s CPU 112.61s WALL ( 354756 calls) interpolate : 0.53s CPU 0.29s WALL ( 172 calls) Parallel routines fft_scatter : 145.68s CPU 89.21s WALL ( 355594 calls) PWSCF : 5m10.32s CPU 3m24.05s WALL This run was terminated on: 15:14: 9 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=