Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:47:21 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 22 20 5 1112 908 131 Max 23 21 6 1123 934 142 Sum 1649 1449 405 80537 66389 9761 bravais-lattice index = 14 lattice parameter (alat) = 10.6581 a.u. unit-cell volume = 1942.6891 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 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)= 10.658055 celldm(2)= 1.000000 celldm(3)= 1.604610 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.604610 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.623204 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 S 6.00 32.06500 S( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.2077348), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.2077348), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.2077348), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2077348), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.2077348), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2077348), wk = 0.1066667 k( 13) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.0000000 -0.2077348), wk = 0.0533333 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.4000000 -0.0000000 -0.2077348), wk = 0.0533333 k( 17) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.2000000 -0.2077348), wk = 0.1066667 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 = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.1066667 Dense grid: 80537 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 66389 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 238, 76) NL pseudopotentials 0.74 Mb ( 119, 408) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1117) G-vector shells 0.00 Mb ( 570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 238, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.95 Mb ( 408, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 63.99490, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 3.2 total cpu time spent up to now is 23.3 secs total energy = -204.91856894 Ry Harris-Foulkes estimate = -205.12617167 Ry estimated scf accuracy < 0.35074543 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 2.4 total cpu time spent up to now is 30.9 secs total energy = -204.98769343 Ry Harris-Foulkes estimate = -205.05945708 Ry estimated scf accuracy < 0.13034522 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 38.7 secs total energy = -205.02034606 Ry Harris-Foulkes estimate = -205.02289001 Ry estimated scf accuracy < 0.00589086 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 6.6 total cpu time spent up to now is 48.8 secs total energy = -205.02087457 Ry Harris-Foulkes estimate = -205.02270094 Ry estimated scf accuracy < 0.00407637 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-06, avg # of iterations = 3.9 total cpu time spent up to now is 56.6 secs total energy = -205.02081859 Ry Harris-Foulkes estimate = -205.02353905 Ry estimated scf accuracy < 0.01645348 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-06, avg # of iterations = 2.2 total cpu time spent up to now is 63.2 secs total energy = -205.02206189 Ry Harris-Foulkes estimate = -205.02212414 Ry estimated scf accuracy < 0.00014294 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 4.5 total cpu time spent up to now is 71.8 secs total energy = -205.02210235 Ry Harris-Foulkes estimate = -205.02211833 Ry estimated scf accuracy < 0.00003227 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 79.3 secs total energy = -205.02211045 Ry Harris-Foulkes estimate = -205.02211501 Ry estimated scf accuracy < 0.00001207 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.2 total cpu time spent up to now is 86.3 secs total energy = -205.02211245 Ry Harris-Foulkes estimate = -205.02211273 Ry estimated scf accuracy < 0.00000061 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-10, avg # of iterations = 3.3 total cpu time spent up to now is 94.3 secs total energy = -205.02211264 Ry Harris-Foulkes estimate = -205.02211269 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 2.4 total cpu time spent up to now is 101.6 secs total energy = -205.02211267 Ry Harris-Foulkes estimate = -205.02211267 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 2.5 total cpu time spent up to now is 109.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8295 PWs) bands (ev): -13.8273 -13.8273 -13.7856 -13.7856 -11.1251 -11.1251 -11.1251 -11.1251 -8.9675 -8.9675 -8.9674 -8.9674 -6.6663 -6.6663 -6.6255 -6.6255 -6.5740 -6.5740 -6.4751 -6.4751 -3.6929 -3.6929 -3.3431 -3.3431 -2.2200 -2.2200 -2.1822 -2.1822 -1.9063 -1.9063 -1.8956 -1.8956 -1.7677 -1.7677 -1.7537 -1.7537 -0.0443 -0.0443 -0.0388 -0.0388 0.7346 0.7346 0.7357 0.7357 1.1861 1.1861 1.8080 1.8080 2.2957 2.2957 2.2984 2.2984 2.5078 2.5078 2.8679 2.8679 4.2212 4.2212 4.3826 4.3826 5.4128 5.4128 5.4177 5.4177 5.4477 5.4477 5.4478 5.4478 6.2138 6.2138 6.2717 6.2717 6.7162 6.7162 6.7303 6.7303 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 0.0000 0.0000 0.0000 0.0000 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 0.2077 ( 8286 PWs) bands (ev): -13.8170 -13.8170 -13.7961 -13.7961 -11.1250 -11.1250 -11.1250 -11.1250 -8.9678 -8.9678 -8.9678 -8.9678 -6.6562 -6.6562 -6.6358 -6.6358 -6.5488 -6.5488 -6.4994 -6.4994 -3.6148 -3.6148 -3.4418 -3.4418 -2.2012 -2.2012 -2.1848 -2.1848 -1.8845 -1.8845 -1.8768 -1.8768 -1.7821 -1.7821 -1.7728 -1.7728 -0.0174 -0.0174 -0.0144 -0.0144 0.6889 0.6889 0.6897 0.6897 1.3061 1.3061 1.6158 1.6158 2.2934 2.2934 2.2947 2.2947 2.5939 2.5939 2.7738 2.7738 4.3818 4.3818 4.4519 4.4519 5.4124 5.4124 5.4145 5.4145 5.4371 5.4371 5.4376 5.4376 6.1814 6.1814 6.1837 6.1837 6.8701 6.8703 6.8756 6.8759 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 8309 PWs) bands (ev): -13.7951 -13.7951 -13.7070 -13.7068 -11.4116 -11.4109 -11.1071 -11.1070 -9.0694 -9.0692 -8.8489 -8.8483 -6.9582 -6.9572 -6.7506 -6.7502 -6.4916 -6.4914 -6.0557 -6.0536 -3.5380 -3.5377 -3.2141 -3.2107 -2.2597 -2.2594 -2.0256 -2.0205 -1.9169 -1.9164 -1.8211 -1.8181 -1.6455 -1.6445 -1.3180 -1.3152 -0.3249 -0.3246 0.1400 0.1448 0.5786 0.5835 0.8567 0.8653 1.1587 1.1701 1.3394 1.3543 1.9556 1.9562 2.3078 2.3084 2.3431 2.3441 2.7021 2.7029 4.2441 4.2453 4.4333 4.4561 4.6047 4.6150 4.6881 4.7048 5.3768 5.3773 5.6526 5.6610 6.2290 6.2313 6.2745 6.2778 6.4853 6.4891 6.7387 6.7391 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 0.9998 0.9996 0.9279 0.7905 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 0.2000 0.2077 ( 8297 PWs) bands (ev): -13.7923 -13.7923 -13.7100 -13.7097 -11.4116 -11.4109 -11.1070 -11.1070 -9.0698 -9.0696 -8.8491 -8.8486 -6.9571 -6.9560 -6.7520 -6.7517 -6.4870 -6.4868 -6.0587 -6.0566 -3.4830 -3.4828 -3.2789 -3.2758 -2.2214 -2.2204 -2.0439 -2.0385 -1.9391 -1.9378 -1.8180 -1.8149 -1.6318 -1.6307 -1.3274 -1.3249 -0.3187 -0.3183 0.1598 0.1650 0.5334 0.5385 0.8263 0.8335 1.1531 1.1588 1.4600 1.4675 1.8399 1.8400 2.3071 2.3073 2.3948 2.4002 2.6216 2.6240 4.3541 4.3575 4.4334 4.4559 4.6174 4.6213 4.7397 4.7457 5.3769 5.3773 5.6437 5.6516 6.2273 6.2305 6.2873 6.2874 6.4399 6.4424 6.7357 6.7361 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 0.9996 0.9994 0.2243 0.1568 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 0.4000-0.0000 ( 8336 PWs) bands (ev): -13.7664 -13.7664 -13.5122 -13.5120 -11.8688 -11.8683 -11.0772 -11.0772 -9.2234 -9.2233 -8.5637 -8.5631 -7.5014 -7.5004 -6.9134 -6.9132 -6.4315 -6.4314 -5.2561 -5.2540 -3.3972 -3.3966 -2.7902 -2.7762 -2.3897 -2.3761 -2.0852 -2.0838 -1.7473 -1.7457 -1.4024 -1.4017 -1.3050 -1.3018 -0.7982 -0.7949 -0.6931 -0.6887 -0.3166 -0.3106 0.3555 0.3611 0.5546 0.5593 1.3443 1.3649 1.5377 1.5416 2.0137 2.0207 2.1040 2.1041 2.3427 2.3437 2.4426 2.4458 2.7444 2.7713 3.4445 3.4461 4.1741 4.1759 5.2004 5.2021 5.2724 5.2787 5.3603 5.3607 5.9046 5.9077 6.4396 6.4424 6.6203 6.6229 6.9467 6.9572 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 0.0000 0.0000 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 0.4000 0.2077 ( 8308 PWs) bands (ev): -13.7661 -13.7661 -13.5124 -13.5121 -11.8691 -11.8687 -11.0772 -11.0771 -9.2239 -9.2238 -8.5637 -8.5630 -7.5015 -7.5006 -6.9138 -6.9136 -6.4301 -6.4299 -5.2535 -5.2514 -3.3760 -3.3758 -2.7833 -2.7696 -2.4171 -2.4034 -2.1010 -2.0997 -1.7443 -1.7423 -1.3947 -1.3939 -1.2979 -1.2955 -0.8132 -0.8083 -0.6957 -0.6907 -0.3159 -0.3101 0.2924 0.2981 0.5651 0.5700 1.3492 1.3671 1.6031 1.6064 1.9946 2.0064 2.1605 2.1611 2.3349 2.3359 2.4107 2.4164 2.7363 2.7632 3.4289 3.4317 4.2295 4.2319 5.1993 5.2011 5.2390 5.2441 5.3601 5.3604 5.9005 5.9035 6.4329 6.4354 6.6256 6.6300 6.9039 6.9068 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 0.0000 0.0000 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 0.2000-0.0000 ( 8283 PWs) bands (ev): -13.7118 -13.7117 -13.6801 -13.6799 -11.4000 -11.3994 -11.3856 -11.3851 -8.9548 -8.9545 -8.9443 -8.9441 -7.0805 -7.0796 -7.0463 -7.0453 -6.0676 -6.0661 -5.9697 -5.9678 -3.3579 -3.3569 -3.1176 -3.1137 -2.0610 -2.0607 -2.0017 -2.0004 -1.8109 -1.8061 -1.6428 -1.6418 -1.3924 -1.3886 -1.3647 -1.3611 -0.1910 -0.1853 -0.0668 -0.0660 0.6635 0.6684 0.7653 0.7668 1.1848 1.1928 1.1962 1.2000 1.5303 1.5434 2.0399 2.0452 2.2072 2.2114 2.4940 2.4990 4.3004 4.3138 4.3373 4.3514 4.3899 4.3957 4.7598 4.7652 4.8827 4.8928 4.9539 4.9606 6.0412 6.0423 6.0558 6.0587 6.2651 6.2670 6.7244 6.7285 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 0.0620 0.0427 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 0.2000 0.2077 ( 8308 PWs) bands (ev): -13.7039 -13.7038 -13.6881 -13.6879 -11.3964 -11.3959 -11.3893 -11.3887 -8.9525 -8.9522 -8.9472 -8.9470 -7.0723 -7.0713 -7.0552 -7.0542 -6.0419 -6.0404 -5.9930 -5.9912 -3.2988 -3.2972 -3.1784 -3.1754 -2.0253 -2.0250 -1.9876 -1.9858 -1.7999 -1.7949 -1.7084 -1.7060 -1.3883 -1.3845 -1.3738 -1.3701 -0.1559 -0.1510 -0.0955 -0.0931 0.6596 0.6620 0.7078 0.7084 1.1797 1.1831 1.1856 1.1880 1.6793 1.6869 1.9113 1.9134 2.2978 2.2983 2.4156 2.4188 4.3029 4.3116 4.3314 4.3399 4.5693 4.5754 4.7514 4.7526 4.8826 4.8908 4.9211 4.9230 6.0410 6.0423 6.0494 6.0513 6.4152 6.4156 6.6216 6.6245 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 0.1091 0.1007 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 0.4000-0.0000 ( 8292 PWs) bands (ev): -13.6718 -13.6715 -13.4982 -13.4980 -11.8491 -11.8486 -11.3614 -11.3607 -9.1027 -9.1022 -8.6606 -8.6599 -7.6118 -7.6109 -7.2256 -7.2246 -5.9598 -5.9577 -5.2028 -5.2006 -3.1840 -3.1807 -2.6967 -2.6814 -2.2807 -2.2651 -1.7451 -1.7436 -1.5752 -1.5720 -1.4917 -1.4887 -1.1764 -1.1750 -0.6979 -0.6931 -0.5349 -0.5281 -0.3899 -0.3833 0.3106 0.3150 0.5010 0.5093 1.1983 1.2041 1.2734 1.2885 1.7609 1.7660 1.9095 1.9141 2.1047 2.1150 2.2580 2.2618 2.6682 2.6951 3.5322 3.5415 4.3017 4.3082 4.4162 4.4217 5.0266 5.0276 5.0961 5.1006 5.3192 5.3246 5.6828 5.6906 6.6541 6.6562 7.0828 7.0868 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 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 0.4000 0.2077 ( 8292 PWs) bands (ev): -13.6714 -13.6712 -13.4984 -13.4982 -11.8491 -11.8486 -11.3617 -11.3610 -9.1030 -9.1024 -8.6608 -8.6601 -7.6122 -7.6113 -7.2264 -7.2253 -5.9573 -5.9551 -5.2005 -5.1984 -3.1665 -3.1630 -2.6885 -2.6733 -2.2932 -2.2771 -1.7338 -1.7313 -1.6102 -1.6083 -1.4772 -1.4737 -1.1767 -1.1753 -0.7188 -0.7134 -0.5377 -0.5309 -0.3865 -0.3800 0.3057 0.3105 0.4512 0.4587 1.2123 1.2177 1.2544 1.2642 1.6942 1.7081 1.9360 1.9452 2.1062 2.1101 2.3793 2.3823 2.6636 2.6908 3.5194 3.5285 4.4051 4.4120 4.4662 4.4725 5.0240 5.0253 5.0924 5.0970 5.2229 5.2294 5.6681 5.6729 6.7660 6.7715 6.9825 6.9890 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 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 = 0.4000 0.4000-0.0000 ( 8309 PWs) bands (ev): -13.4787 -13.4786 -13.4721 -13.4720 -11.8380 -11.8376 -11.7925 -11.7922 -8.8277 -8.8273 -8.7885 -8.7882 -7.7847 -7.7840 -7.7740 -7.7732 -5.1465 -5.1450 -5.1117 -5.1098 -2.5946 -2.5916 -2.5772 -2.5754 -2.3387 -2.3270 -1.8947 -1.8798 -1.0520 -1.0430 -0.9858 -0.9774 -0.6971 -0.6947 -0.6453 -0.6346 -0.5850 -0.5824 -0.4437 -0.4339 -0.0511 -0.0497 0.0291 0.0295 0.9832 0.9954 1.1785 1.1820 1.6314 1.6344 1.6985 1.7122 2.1770 2.1818 2.2592 2.2631 2.5424 2.5576 2.5979 2.6181 3.9380 3.9448 3.9608 3.9612 4.2064 4.2088 4.5500 4.5530 4.5663 4.5705 5.7714 5.7803 7.0265 7.0283 7.4326 7.4394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2077 ( 8305 PWs) bands (ev): -13.4770 -13.4769 -13.4737 -13.4736 -11.8268 -11.8264 -11.8041 -11.8037 -8.8181 -8.8177 -8.7985 -8.7981 -7.7829 -7.7821 -7.7775 -7.7768 -5.1346 -5.1330 -5.1171 -5.1153 -2.5921 -2.5914 -2.5752 -2.5751 -2.2247 -2.2124 -2.0019 -1.9879 -1.0349 -1.0263 -1.0012 -0.9928 -0.6908 -0.6889 -0.6335 -0.6305 -0.5812 -0.5720 -0.4857 -0.4759 -0.0440 -0.0425 -0.0080 -0.0069 1.0136 1.0202 1.0977 1.0991 1.5066 1.5122 1.5546 1.5691 2.3837 2.3875 2.4261 2.4292 2.5499 2.5636 2.5855 2.6019 3.9353 3.9402 3.9475 3.9485 4.5344 4.5379 4.5449 4.5477 4.6118 4.6252 5.3846 5.3911 7.1637 7.1663 7.3479 7.3498 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 0.9997 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8309 PWs) bands (ev): -13.7952 -13.7952 -13.7070 -13.7067 -11.4116 -11.4108 -11.1072 -11.1071 -9.0694 -9.0693 -8.8489 -8.8483 -6.9582 -6.9571 -6.7506 -6.7503 -6.4917 -6.4914 -6.0557 -6.0536 -3.5380 -3.5377 -3.2141 -3.2107 -2.2597 -2.2594 -2.0256 -2.0205 -1.9169 -1.9164 -1.8211 -1.8182 -1.6456 -1.6446 -1.3179 -1.3152 -0.3249 -0.3246 0.1400 0.1448 0.5786 0.5835 0.8567 0.8653 1.1587 1.1702 1.3394 1.3543 1.9556 1.9562 2.3078 2.3084 2.3431 2.3441 2.7021 2.7029 4.2441 4.2453 4.4333 4.4561 4.6047 4.6149 4.6881 4.7048 5.3768 5.3772 5.6526 5.6610 6.2289 6.2313 6.2745 6.2778 6.4853 6.4891 6.7387 6.7391 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 0.9998 0.9996 0.9279 0.7906 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 = 0.2000-0.0000-0.2077 ( 8297 PWs) bands (ev): -13.7923 -13.7923 -13.7099 -13.7097 -11.4116 -11.4109 -11.1071 -11.1070 -9.0698 -9.0697 -8.8491 -8.8485 -6.9571 -6.9560 -6.7521 -6.7517 -6.4870 -6.4868 -6.0587 -6.0566 -3.4830 -3.4828 -3.2788 -3.2758 -2.2213 -2.2203 -2.0439 -2.0385 -1.9391 -1.9378 -1.8180 -1.8149 -1.6318 -1.6307 -1.3274 -1.3249 -0.3186 -0.3183 0.1597 0.1649 0.5334 0.5385 0.8264 0.8335 1.1531 1.1588 1.4600 1.4675 1.8399 1.8400 2.3071 2.3073 2.3948 2.4002 2.6216 2.6240 4.3541 4.3575 4.4334 4.4559 4.6174 4.6213 4.7397 4.7457 5.3769 5.3773 5.6437 5.6516 6.2273 6.2305 6.2873 6.2874 6.4399 6.4423 6.7357 6.7362 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 0.9996 0.9994 0.2243 0.1567 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 = 0.4000-0.0000-0.0000 ( 8336 PWs) bands (ev): -13.7665 -13.7664 -13.5121 -13.5119 -11.8687 -11.8683 -11.0772 -11.0772 -9.2234 -9.2233 -8.5637 -8.5630 -7.5013 -7.5004 -6.9134 -6.9132 -6.4316 -6.4314 -5.2560 -5.2540 -3.3972 -3.3966 -2.7902 -2.7761 -2.3897 -2.3761 -2.0852 -2.0838 -1.7473 -1.7456 -1.4025 -1.4017 -1.3051 -1.3019 -0.7982 -0.7949 -0.6931 -0.6887 -0.3166 -0.3105 0.3555 0.3611 0.5546 0.5593 1.3443 1.3649 1.5376 1.5415 2.0137 2.0208 2.1040 2.1041 2.3427 2.3437 2.4426 2.4458 2.7444 2.7714 3.4444 3.4461 4.1741 4.1759 5.2004 5.2021 5.2724 5.2786 5.3603 5.3607 5.9046 5.9077 6.4396 6.4425 6.6203 6.6229 6.9466 6.9572 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 0.0000 0.0000 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 = 0.4000-0.0000-0.2077 ( 8308 PWs) bands (ev): -13.7662 -13.7661 -13.5123 -13.5121 -11.8691 -11.8686 -11.0772 -11.0771 -9.2239 -9.2239 -8.5636 -8.5630 -7.5015 -7.5006 -6.9139 -6.9137 -6.4301 -6.4300 -5.2535 -5.2514 -3.3760 -3.3758 -2.7833 -2.7696 -2.4171 -2.4034 -2.1011 -2.0998 -1.7443 -1.7423 -1.3948 -1.3940 -1.2979 -1.2955 -0.8132 -0.8083 -0.6956 -0.6907 -0.3158 -0.3100 0.2924 0.2981 0.5651 0.5700 1.3493 1.3671 1.6030 1.6064 1.9946 2.0065 2.1606 2.1611 2.3348 2.3359 2.4107 2.4163 2.7363 2.7632 3.4289 3.4316 4.2295 4.2319 5.1993 5.2010 5.2390 5.2441 5.3601 5.3604 5.9006 5.9035 6.4330 6.4354 6.6256 6.6300 6.9038 6.9068 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 0.0000 0.0000 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 = 0.4000 0.2000-0.0000 ( 8292 PWs) bands (ev): -13.6718 -13.6715 -13.4982 -13.4979 -11.8490 -11.8486 -11.3614 -11.3607 -9.1027 -9.1022 -8.6605 -8.6599 -7.6118 -7.6109 -7.2256 -7.2246 -5.9598 -5.9577 -5.2027 -5.2006 -3.1840 -3.1808 -2.6967 -2.6813 -2.2807 -2.2651 -1.7451 -1.7436 -1.5753 -1.5720 -1.4917 -1.4887 -1.1765 -1.1751 -0.6979 -0.6931 -0.5349 -0.5281 -0.3899 -0.3832 0.3106 0.3150 0.5009 0.5093 1.1982 1.2041 1.2734 1.2885 1.7609 1.7660 1.9096 1.9141 2.1047 2.1151 2.2580 2.2618 2.6682 2.6951 3.5321 3.5415 4.3017 4.3082 4.4162 4.4217 5.0266 5.0276 5.0962 5.1007 5.3192 5.3246 5.6828 5.6906 6.6541 6.6562 7.0828 7.0869 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 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 = 0.4000 0.2000-0.2077 ( 8292 PWs) bands (ev): -13.6715 -13.6712 -13.4984 -13.4981 -11.8491 -11.8486 -11.3617 -11.3610 -9.1030 -9.1025 -8.6607 -8.6601 -7.6122 -7.6113 -7.2264 -7.2254 -5.9573 -5.9552 -5.2005 -5.1983 -3.1666 -3.1630 -2.6885 -2.6733 -2.2932 -2.2771 -1.7338 -1.7313 -1.6102 -1.6083 -1.4772 -1.4737 -1.1767 -1.1753 -0.7188 -0.7133 -0.5376 -0.5309 -0.3865 -0.3799 0.3057 0.3105 0.4512 0.4587 1.2123 1.2177 1.2544 1.2642 1.6942 1.7081 1.9360 1.9452 2.1062 2.1101 2.3793 2.3824 2.6636 2.6908 3.5194 3.5285 4.4051 4.4120 4.4662 4.4725 5.0240 5.0253 5.0925 5.0970 5.2229 5.2294 5.6682 5.6729 6.7660 6.7714 6.9825 6.9890 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 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 4.7228 ev ! total energy = -205.02211267 Ry Harris-Foulkes estimate = -205.02211267 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -66.53892330 Ry hartree contribution = 58.23382309 Ry xc contribution = -55.35087196 Ry ewald contribution = -141.36590060 Ry smearing contrib. (-TS) = -0.00023990 Ry convergence has been achieved in 12 iterations Writing output data file AlPS4.save init_run : 6.40s CPU 3.45s WALL ( 1 calls) electrons : 178.52s CPU 101.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.75s CPU 2.54s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 143.05s CPU 82.66s WALL ( 13 calls) sum_band : 28.10s CPU 14.97s WALL ( 13 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.17s CPU 0.09s WALL ( 13 calls) newd : 7.40s CPU 3.85s WALL ( 13 calls) mix_rho : 0.18s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.27s WALL ( 486 calls) cegterg : 135.95s CPU 79.02s WALL ( 234 calls) Called by sum_band: sum_band:bec : 10.49s CPU 5.30s WALL ( 234 calls) addusdens : 1.21s CPU 0.74s WALL ( 13 calls) Called by *egterg: h_psi : 86.46s CPU 49.07s WALL ( 1017 calls) s_psi : 12.23s CPU 6.47s WALL ( 1017 calls) g_psi : 0.08s CPU 0.04s WALL ( 765 calls) cdiaghg : 30.40s CPU 19.26s WALL ( 981 calls) cegterg:over : 4.40s CPU 2.51s WALL ( 765 calls) cegterg:upda : 2.78s CPU 1.64s WALL ( 765 calls) cegterg:last : 0.67s CPU 0.52s WALL ( 234 calls) cdiaghg:chol : 1.30s CPU 0.86s WALL ( 981 calls) cdiaghg:inve : 0.72s CPU 0.51s WALL ( 981 calls) cdiaghg:para : 1.77s CPU 1.06s WALL ( 1962 calls) Called by h_psi: h_psi:vloc : 63.02s CPU 36.49s WALL ( 1017 calls) h_psi:vnl : 23.34s CPU 12.53s WALL ( 1017 calls) add_vuspsi : 14.30s CPU 7.61s WALL ( 1017 calls) General routines calbec : 12.59s CPU 6.73s WALL ( 1251 calls) fft : 0.59s CPU 0.34s WALL ( 397 calls) ffts : 0.12s CPU 0.06s WALL ( 104 calls) fftw : 72.77s CPU 41.82s WALL ( 229640 calls) interpolate : 0.20s CPU 0.10s WALL ( 104 calls) Parallel routines fft_scatter : 51.09s CPU 29.36s WALL ( 230141 calls) PWSCF : 3m10.94s CPU 1m54.85s WALL This run was terminated on: 15:49:16 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=