Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:12 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 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 142 81 22 7887 3398 489 Max 143 82 23 7893 3438 493 Sum 5135 2943 807 284031 123193 17661 bravais-lattice index = 14 lattice parameter (alat) = 13.5890 a.u. unit-cell volume = 2924.4086 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 13.589020 celldm(2)= 1.172994 celldm(3)= 1.192324 celldm(4)= 0.434760 celldm(5)= 0.231408 celldm(6)= 0.371206 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.435422 1.089184 0.000000 ) a(3) = ( 0.275914 0.447960 1.069972 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.399769 -0.090501 ) b(2) = ( 0.000000 0.918118 -0.384384 ) b(3) = ( 0.000000 0.000000 0.934604 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 PseudoPot. # 4 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 Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3115347), wk = 0.0740741 k( 3) = ( 0.0000000 0.3060394 -0.1281281), wk = 0.0740741 k( 4) = ( 0.0000000 0.3060394 0.1834067), wk = 0.0740741 k( 5) = ( 0.0000000 0.3060394 -0.4396628), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1332563 -0.0301669), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1332563 0.2813678), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1332563 -0.3417016), wk = 0.0740741 k( 9) = ( 0.3333333 0.1727831 -0.1582949), wk = 0.0740741 k( 10) = ( 0.3333333 0.1727831 0.1532398), wk = 0.0740741 k( 11) = ( 0.3333333 0.1727831 -0.4698297), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4392958 0.0979612), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4392958 0.4094959), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4392958 -0.2135735), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 284031 G-vectors FFT dimensions: ( 80, 96, 96) Smooth grid: 123193 G-vectors FFT dimensions: ( 60, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 858, 116) NL pseudopotentials 3.30 Mb ( 429, 504) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.06 Mb ( 7893) G-vector shells 0.06 Mb ( 7718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.07 Mb ( 858, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.78 Mb ( 504, 2, 116) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.99507, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 91.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 22.6 secs total energy = -425.38489407 Ry Harris-Foulkes estimate = -426.88345119 Ry estimated scf accuracy < 2.05196081 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 4.4 total cpu time spent up to now is 37.1 secs total energy = -425.33103558 Ry Harris-Foulkes estimate = -427.12874521 Ry estimated scf accuracy < 4.06010478 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 2.9 total cpu time spent up to now is 51.0 secs total energy = -426.27743064 Ry Harris-Foulkes estimate = -426.35835189 Ry estimated scf accuracy < 0.20875360 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 3.0 total cpu time spent up to now is 63.2 secs total energy = -426.30236134 Ry Harris-Foulkes estimate = -426.31070308 Ry estimated scf accuracy < 0.02203210 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 4.0 total cpu time spent up to now is 76.4 secs total energy = -426.30527130 Ry Harris-Foulkes estimate = -426.30647435 Ry estimated scf accuracy < 0.00245717 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 5.2 total cpu time spent up to now is 91.8 secs total energy = -426.30590548 Ry Harris-Foulkes estimate = -426.30616712 Ry estimated scf accuracy < 0.00060726 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 103.4 secs total energy = -426.30600065 Ry Harris-Foulkes estimate = -426.30602256 Ry estimated scf accuracy < 0.00005112 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 114.9 secs total energy = -426.30600981 Ry Harris-Foulkes estimate = -426.30601036 Ry estimated scf accuracy < 0.00000130 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.1 total cpu time spent up to now is 128.1 secs total energy = -426.30601031 Ry Harris-Foulkes estimate = -426.30601035 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 140.1 secs total energy = -426.30601035 Ry Harris-Foulkes estimate = -426.30601036 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 151.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15395 PWs) bands (ev): -17.2786 -17.2786 -17.2002 -17.2002 -14.8668 -14.8668 -14.8445 -14.8445 -14.6952 -14.6952 -14.6918 -14.6918 -14.5321 -14.5321 -14.0698 -14.0698 -12.8645 -12.8645 -12.8318 -12.8318 -12.5641 -12.5641 -12.5143 -12.5143 -8.6108 -8.6108 -7.9284 -7.9284 -6.1200 -6.1200 -5.5392 -5.5392 -5.4450 -5.4450 -5.2823 -5.2823 -5.2008 -5.2008 -3.9924 -3.9924 -3.7327 -3.7327 -3.1222 -3.1222 -2.7193 -2.7193 -2.7157 -2.7157 -2.5923 -2.5923 -2.4412 -2.4412 -2.4197 -2.4197 -2.3524 -2.3524 -2.1836 -2.1836 -2.0328 -2.0328 -1.9775 -1.9775 -1.8428 -1.8428 -1.6473 -1.6473 -1.3493 -1.3493 -1.1953 -1.1953 -1.1480 -1.1480 -1.1421 -1.1421 -1.0587 -1.0587 -0.6610 -0.6610 -0.5485 -0.5485 -0.4688 -0.4688 -0.4226 -0.4226 -0.3772 -0.3772 -0.3669 -0.3669 -0.2675 -0.2675 -0.0520 -0.0520 0.0354 0.0354 0.1209 0.1209 4.6769 4.6769 4.9146 4.9146 5.7449 5.7449 5.8257 5.8257 5.9096 5.9096 6.1427 6.1427 6.4125 6.4125 6.8017 6.8017 6.8956 6.8956 7.8758 7.8758 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 0.3115 ( 15387 PWs) bands (ev): -17.2624 -17.2624 -17.2168 -17.2168 -14.8722 -14.8722 -14.8410 -14.8410 -14.6962 -14.6962 -14.6909 -14.6909 -14.5223 -14.5223 -14.0874 -14.0874 -12.8600 -12.8600 -12.8250 -12.8250 -12.5500 -12.5500 -12.5224 -12.5224 -8.6052 -8.6052 -7.9626 -7.9626 -6.0960 -6.0960 -5.5299 -5.5299 -5.4621 -5.4621 -5.2926 -5.2926 -5.2014 -5.2014 -4.0700 -4.0700 -3.7673 -3.7673 -2.9312 -2.9312 -2.7123 -2.7123 -2.6436 -2.6436 -2.5302 -2.5302 -2.4681 -2.4681 -2.4107 -2.4107 -2.3531 -2.3531 -2.2559 -2.2559 -2.1554 -2.1554 -1.8705 -1.8705 -1.8253 -1.8253 -1.5067 -1.5067 -1.3515 -1.3515 -1.2332 -1.2332 -1.1949 -1.1949 -1.1376 -1.1376 -1.0995 -1.0995 -0.6310 -0.6310 -0.6147 -0.6147 -0.5187 -0.5187 -0.4648 -0.4648 -0.4106 -0.4106 -0.3055 -0.3055 -0.2576 -0.2576 -0.0964 -0.0964 -0.0277 -0.0277 0.0790 0.0790 4.7687 4.7687 4.9789 4.9789 5.6982 5.6982 5.9044 5.9044 6.0575 6.0575 6.3256 6.3256 6.5447 6.5447 6.8494 6.8494 6.9700 6.9700 7.6463 7.6463 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 0.3060-0.1281 ( 15434 PWs) bands (ev): -17.2607 -17.2607 -17.2185 -17.2185 -14.8701 -14.8701 -14.8444 -14.8444 -14.7021 -14.7021 -14.6838 -14.6838 -14.5206 -14.5206 -14.0895 -14.0895 -12.8631 -12.8631 -12.8206 -12.8206 -12.5497 -12.5497 -12.5245 -12.5245 -8.5992 -8.5992 -7.9736 -7.9736 -6.0756 -6.0756 -5.5281 -5.5281 -5.4681 -5.4681 -5.2602 -5.2602 -5.2197 -5.2197 -4.0822 -4.0822 -3.7134 -3.7134 -2.9355 -2.9355 -2.7866 -2.7866 -2.6883 -2.6883 -2.5944 -2.5944 -2.4700 -2.4700 -2.3712 -2.3712 -2.2813 -2.2813 -2.1345 -2.1345 -2.0869 -2.0869 -2.0289 -2.0289 -1.8102 -1.8102 -1.6812 -1.6812 -1.4661 -1.4661 -1.2264 -1.2264 -1.1842 -1.1842 -1.1115 -1.1115 -1.0645 -1.0645 -0.7110 -0.7110 -0.6344 -0.6344 -0.5506 -0.5506 -0.4531 -0.4531 -0.3860 -0.3860 -0.3258 -0.3258 -0.2818 -0.2818 0.0135 0.0135 0.1537 0.1537 0.1985 0.1985 4.7346 4.7346 4.8646 4.8646 5.7375 5.7375 5.8610 5.8610 6.1206 6.1206 6.3294 6.3294 6.4135 6.4135 6.7439 6.7439 7.0798 7.0798 7.5679 7.5679 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 0.3060 0.1834 ( 15415 PWs) bands (ev): -17.2738 -17.2738 -17.2038 -17.2038 -14.8769 -14.8769 -14.8389 -14.8389 -14.7044 -14.7044 -14.6837 -14.6837 -14.5380 -14.5380 -14.0717 -14.0717 -12.8811 -12.8811 -12.7892 -12.7892 -12.5706 -12.5706 -12.5081 -12.5081 -8.6370 -8.6370 -7.9517 -7.9517 -6.0677 -6.0677 -5.5850 -5.5850 -5.4337 -5.4337 -5.2631 -5.2631 -5.2157 -5.2157 -4.0174 -4.0174 -3.7065 -3.7065 -3.0557 -3.0557 -2.7518 -2.7518 -2.6328 -2.6328 -2.5724 -2.5724 -2.4844 -2.4844 -2.3745 -2.3745 -2.2886 -2.2886 -2.2420 -2.2420 -2.0218 -2.0218 -1.9695 -1.9695 -1.8187 -1.8187 -1.6006 -1.6006 -1.3826 -1.3826 -1.2900 -1.2900 -1.1853 -1.1853 -1.1192 -1.1192 -1.0583 -1.0583 -0.6918 -0.6918 -0.6188 -0.6188 -0.5935 -0.5935 -0.5151 -0.5151 -0.4459 -0.4459 -0.3281 -0.3281 -0.2566 -0.2566 -0.0211 -0.0211 0.1315 0.1315 0.1610 0.1610 4.8168 4.8168 4.9262 4.9262 5.7780 5.7780 5.9520 5.9520 5.9700 5.9700 6.2810 6.2810 6.5579 6.5579 6.8792 6.8792 7.0770 7.0770 7.6740 7.6740 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 0.3060-0.4397 ( 15421 PWs) bands (ev): -17.2575 -17.2575 -17.2211 -17.2211 -14.8768 -14.8768 -14.8393 -14.8393 -14.7035 -14.7035 -14.6835 -14.6835 -14.5246 -14.5246 -14.0891 -14.0891 -12.8720 -12.8720 -12.7994 -12.7994 -12.5551 -12.5551 -12.5184 -12.5184 -8.6152 -8.6152 -7.9795 -7.9795 -6.0575 -6.0575 -5.5630 -5.5630 -5.4515 -5.4515 -5.2673 -5.2673 -5.2177 -5.2177 -4.0865 -4.0865 -3.7308 -3.7308 -2.8705 -2.8705 -2.7753 -2.7753 -2.6417 -2.6417 -2.5455 -2.5455 -2.4778 -2.4778 -2.3601 -2.3601 -2.2762 -2.2762 -2.2339 -2.2339 -2.1225 -2.1225 -2.0012 -2.0012 -1.7644 -1.7644 -1.5989 -1.5989 -1.4200 -1.4200 -1.3005 -1.3005 -1.2110 -1.2110 -1.1019 -1.1019 -1.0509 -1.0509 -0.7176 -0.7176 -0.6791 -0.6791 -0.5769 -0.5769 -0.4691 -0.4691 -0.4127 -0.4127 -0.3248 -0.3248 -0.2751 -0.2751 -0.0073 -0.0073 0.1003 0.1003 0.1682 0.1682 4.7967 4.7967 4.9348 4.9348 5.7105 5.7105 5.9349 5.9349 6.1116 6.1116 6.3642 6.3642 6.7316 6.7316 6.8690 6.8690 7.1681 7.1681 7.4750 7.4751 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 = 0.3333-0.1333-0.0302 ( 15427 PWs) bands (ev): -17.2601 -17.2601 -17.2176 -17.2176 -14.8658 -14.8658 -14.8456 -14.8456 -14.7032 -14.7032 -14.6853 -14.6853 -14.5284 -14.5284 -14.0879 -14.0879 -12.8528 -12.8528 -12.8242 -12.8242 -12.5570 -12.5570 -12.5230 -12.5230 -8.5914 -8.5914 -7.9699 -7.9699 -6.0969 -6.0969 -5.5090 -5.5090 -5.4586 -5.4586 -5.2521 -5.2521 -5.2151 -5.2151 -4.0742 -4.0742 -3.8043 -3.8043 -2.9345 -2.9345 -2.7498 -2.7498 -2.6808 -2.6808 -2.5850 -2.5850 -2.4934 -2.4934 -2.3944 -2.3944 -2.2962 -2.2962 -2.2032 -2.2032 -2.1497 -2.1497 -1.8492 -1.8492 -1.7690 -1.7690 -1.5282 -1.5282 -1.4261 -1.4261 -1.2393 -1.2393 -1.1972 -1.1972 -1.1405 -1.1405 -1.0811 -1.0811 -0.6954 -0.6954 -0.6380 -0.6380 -0.5453 -0.5453 -0.4979 -0.4979 -0.4434 -0.4434 -0.4042 -0.4042 -0.1991 -0.1991 -0.0663 -0.0663 0.1424 0.1424 0.1708 0.1708 4.7882 4.7882 4.9342 4.9342 5.7108 5.7108 5.7544 5.7544 6.0818 6.0818 6.2362 6.2362 6.5313 6.5313 6.7149 6.7149 7.0666 7.0666 7.7529 7.7529 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 = 0.3333-0.1333 0.2814 ( 15391 PWs) bands (ev): -17.2540 -17.2540 -17.2231 -17.2231 -14.8706 -14.8706 -14.8414 -14.8414 -14.6975 -14.6975 -14.6909 -14.6909 -14.5346 -14.5346 -14.0887 -14.0887 -12.8350 -12.8350 -12.8254 -12.8254 -12.5700 -12.5700 -12.5131 -12.5131 -8.6064 -8.6064 -7.9778 -7.9778 -6.0689 -6.0689 -5.5341 -5.5341 -5.4552 -5.4552 -5.2742 -5.2742 -5.1942 -5.1942 -4.0756 -4.0756 -3.7509 -3.7509 -2.8964 -2.8964 -2.7545 -2.7545 -2.6879 -2.6879 -2.5805 -2.5805 -2.4950 -2.4950 -2.4715 -2.4715 -2.2864 -2.2864 -2.2111 -2.2111 -2.0974 -2.0974 -1.8449 -1.8449 -1.7578 -1.7578 -1.6791 -1.6791 -1.3812 -1.3812 -1.3096 -1.3096 -1.1942 -1.1942 -1.1111 -1.1111 -1.0729 -1.0729 -0.6810 -0.6810 -0.6345 -0.6345 -0.5947 -0.5947 -0.5250 -0.5250 -0.3979 -0.3979 -0.3208 -0.3208 -0.1802 -0.1802 -0.0635 -0.0635 0.1320 0.1320 0.1716 0.1716 4.7164 4.7164 4.8533 4.8533 5.7872 5.7872 5.8589 5.8589 6.1045 6.1045 6.3324 6.3324 6.7309 6.7309 6.7437 6.7437 7.1833 7.1833 7.5337 7.5337 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 = 0.3333-0.1333-0.3417 ( 15408 PWs) bands (ev): -17.2696 -17.2696 -17.2064 -17.2064 -14.8711 -14.8711 -14.8409 -14.8409 -14.7012 -14.7012 -14.6891 -14.6891 -14.5483 -14.5483 -14.0719 -14.0719 -12.8506 -12.8506 -12.8132 -12.8132 -12.5569 -12.5569 -12.5220 -12.5220 -8.6310 -8.6310 -7.9610 -7.9610 -6.0682 -6.0682 -5.5513 -5.5513 -5.4263 -5.4263 -5.2660 -5.2660 -5.2097 -5.2097 -4.0040 -4.0040 -3.7808 -3.7808 -2.9972 -2.9972 -2.7200 -2.7200 -2.6912 -2.6912 -2.6462 -2.6462 -2.5928 -2.5928 -2.3904 -2.3904 -2.2906 -2.2906 -2.1671 -2.1671 -2.0203 -2.0203 -1.8429 -1.8429 -1.7776 -1.7776 -1.5764 -1.5764 -1.4063 -1.4063 -1.3059 -1.3059 -1.1782 -1.1782 -1.0994 -1.0994 -1.0658 -1.0658 -0.7058 -0.7058 -0.6596 -0.6596 -0.5605 -0.5605 -0.5072 -0.5072 -0.4645 -0.4645 -0.3398 -0.3398 -0.1552 -0.1552 -0.0872 -0.0872 0.0928 0.0928 0.1402 0.1402 4.8014 4.8014 4.9121 4.9121 5.7864 5.7864 5.9259 5.9259 6.0070 6.0070 6.2854 6.2854 6.6603 6.6603 6.9092 6.9092 7.1049 7.1049 7.6874 7.6874 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 = 0.3333 0.1728-0.1583 ( 15392 PWs) bands (ev): -17.2736 -17.2736 -17.2027 -17.2027 -14.8642 -14.8642 -14.8479 -14.8479 -14.7055 -14.7055 -14.6850 -14.6850 -14.5428 -14.5428 -14.0697 -14.0697 -12.8727 -12.8727 -12.8066 -12.8066 -12.5591 -12.5591 -12.5175 -12.5175 -8.6277 -8.6277 -7.9365 -7.9365 -6.0870 -6.0870 -5.5254 -5.5254 -5.4282 -5.4282 -5.2625 -5.2625 -5.2256 -5.2256 -4.0131 -4.0131 -3.8054 -3.8054 -3.0640 -3.0640 -2.7436 -2.7436 -2.7165 -2.7165 -2.5423 -2.5423 -2.4675 -2.4675 -2.4292 -2.4292 -2.3644 -2.3644 -2.1671 -2.1671 -2.0423 -2.0423 -1.8662 -1.8662 -1.7617 -1.7617 -1.5837 -1.5837 -1.4746 -1.4746 -1.2537 -1.2537 -1.1973 -1.1973 -1.1335 -1.1335 -1.0634 -1.0634 -0.6698 -0.6698 -0.6295 -0.6295 -0.4717 -0.4717 -0.3992 -0.3992 -0.3819 -0.3819 -0.3435 -0.3435 -0.3183 -0.3183 -0.0954 -0.0954 0.0988 0.0988 0.1242 0.1242 4.7631 4.7631 5.0051 5.0051 5.7229 5.7229 5.8041 5.8041 5.9617 5.9617 6.3399 6.3399 6.3905 6.3905 6.9749 6.9749 6.9866 6.9866 7.8272 7.8272 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 = 0.3333 0.1728 0.1532 ( 15393 PWs) bands (ev): -17.2612 -17.2612 -17.2158 -17.2158 -14.8695 -14.8695 -14.8439 -14.8439 -14.6984 -14.6984 -14.6906 -14.6906 -14.5325 -14.5325 -14.0860 -14.0860 -12.8634 -12.8634 -12.8059 -12.8059 -12.5529 -12.5529 -12.5263 -12.5263 -8.6144 -8.6144 -7.9505 -7.9505 -6.0809 -6.0809 -5.5375 -5.5375 -5.4628 -5.4628 -5.2862 -5.2862 -5.1916 -5.1916 -4.0721 -4.0721 -3.7374 -3.7374 -2.9689 -2.9689 -2.7397 -2.7397 -2.6342 -2.6342 -2.5324 -2.5324 -2.4954 -2.4954 -2.4082 -2.4082 -2.3944 -2.3944 -2.1613 -2.1613 -2.1365 -2.1365 -1.8067 -1.8067 -1.7980 -1.7980 -1.6217 -1.6217 -1.5150 -1.5150 -1.2866 -1.2866 -1.2139 -1.2139 -1.1753 -1.1753 -1.0741 -1.0741 -0.6528 -0.6528 -0.5966 -0.5966 -0.5034 -0.5034 -0.4546 -0.4546 -0.3433 -0.3433 -0.3133 -0.3133 -0.2603 -0.2603 -0.0158 -0.0158 0.0828 0.0828 0.0971 0.0971 4.7109 4.7109 4.9341 4.9341 5.6962 5.6962 5.8556 5.8556 6.1004 6.1004 6.3043 6.3043 6.4698 6.4698 6.8653 6.8653 7.1251 7.1251 7.6625 7.6626 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 = 0.3333 0.1728-0.4698 ( 15397 PWs) bands (ev): -17.2581 -17.2581 -17.2187 -17.2187 -14.8700 -14.8700 -14.8438 -14.8438 -14.7047 -14.7047 -14.6849 -14.6849 -14.5330 -14.5330 -14.0863 -14.0863 -12.8769 -12.8769 -12.7853 -12.7853 -12.5740 -12.5740 -12.5074 -12.5074 -8.6177 -8.6177 -7.9619 -7.9619 -6.0717 -6.0717 -5.5213 -5.5213 -5.4602 -5.4602 -5.2879 -5.2879 -5.1997 -5.1997 -4.0755 -4.0755 -3.7946 -3.7946 -2.8761 -2.8761 -2.7314 -2.7314 -2.6438 -2.6438 -2.5899 -2.5899 -2.4753 -2.4753 -2.4014 -2.4014 -2.3308 -2.3308 -2.2500 -2.2500 -2.0949 -2.0949 -1.8340 -1.8340 -1.7636 -1.7636 -1.6630 -1.6630 -1.3991 -1.3991 -1.2869 -1.2869 -1.2252 -1.2252 -1.1575 -1.1575 -1.0723 -1.0723 -0.7024 -0.7024 -0.5994 -0.5994 -0.5086 -0.5086 -0.4315 -0.4315 -0.3960 -0.3960 -0.3039 -0.3039 -0.2450 -0.2450 -0.0947 -0.0947 0.0291 0.0291 0.1260 0.1260 4.7633 4.7633 4.9983 4.9983 5.6262 5.6262 5.9245 5.9245 6.0505 6.0505 6.4114 6.4114 6.5377 6.5377 6.9166 6.9166 7.3095 7.3095 7.6660 7.6660 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 = 0.3333-0.4393 0.0980 ( 15415 PWs) bands (ev): -17.2564 -17.2564 -17.2208 -17.2208 -14.8670 -14.8670 -14.8463 -14.8463 -14.7072 -14.7072 -14.6816 -14.6816 -14.5305 -14.5305 -14.0879 -14.0879 -12.8751 -12.8751 -12.7916 -12.7916 -12.5748 -12.5748 -12.5066 -12.5066 -8.6023 -8.6023 -7.9785 -7.9785 -6.0691 -6.0691 -5.5137 -5.5137 -5.4546 -5.4546 -5.2379 -5.2379 -5.2357 -5.2357 -4.0837 -4.0837 -3.8011 -3.8011 -2.8672 -2.8672 -2.8007 -2.8007 -2.6640 -2.6640 -2.5958 -2.5958 -2.4335 -2.4335 -2.3618 -2.3618 -2.3152 -2.3152 -2.2089 -2.2089 -2.0903 -2.0903 -1.9399 -1.9399 -1.7829 -1.7829 -1.7025 -1.7025 -1.4077 -1.4077 -1.2313 -1.2313 -1.1864 -1.1864 -1.1388 -1.1388 -1.0812 -1.0812 -0.7164 -0.7164 -0.6175 -0.6175 -0.5731 -0.5731 -0.4663 -0.4663 -0.4183 -0.4183 -0.3793 -0.3793 -0.2341 -0.2341 -0.0229 -0.0229 0.1448 0.1448 0.1997 0.1997 4.7722 4.7722 4.9473 4.9473 5.6699 5.6699 5.8120 5.8120 6.0676 6.0676 6.3299 6.3299 6.5936 6.5936 6.9115 6.9115 7.2415 7.2415 7.5472 7.5472 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 = 0.3333-0.4393 0.4095 ( 15389 PWs) bands (ev): -17.2693 -17.2693 -17.2064 -17.2064 -14.8719 -14.8719 -14.8416 -14.8416 -14.7014 -14.7014 -14.6883 -14.6883 -14.5499 -14.5499 -14.0718 -14.0718 -12.8565 -12.8565 -12.8035 -12.8035 -12.5548 -12.5548 -12.5241 -12.5241 -8.6393 -8.6393 -7.9568 -7.9568 -6.0489 -6.0489 -5.5696 -5.5696 -5.4300 -5.4300 -5.2633 -5.2633 -5.2085 -5.2085 -4.0125 -4.0125 -3.7179 -3.7179 -3.0395 -3.0395 -2.7629 -2.7629 -2.6786 -2.6786 -2.6317 -2.6317 -2.5039 -2.5039 -2.3841 -2.3841 -2.2292 -2.2292 -2.2105 -2.2105 -2.0067 -2.0067 -1.9408 -1.9408 -1.8515 -1.8515 -1.6469 -1.6469 -1.4544 -1.4544 -1.3280 -1.3280 -1.2128 -1.2128 -1.0945 -1.0945 -1.0528 -1.0528 -0.6833 -0.6833 -0.6315 -0.6315 -0.5772 -0.5772 -0.4952 -0.4952 -0.3771 -0.3771 -0.3239 -0.3239 -0.2189 -0.2189 0.0009 0.0009 0.0970 0.0970 0.2262 0.2262 4.7332 4.7332 4.8646 4.8646 5.8525 5.8525 5.9039 5.9039 6.0331 6.0331 6.2918 6.2918 6.6058 6.6058 6.9320 6.9320 7.3218 7.3218 7.5500 7.5500 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 = 0.3333-0.4393-0.2136 ( 15411 PWs) bands (ev): -17.2567 -17.2567 -17.2199 -17.2199 -14.8737 -14.8737 -14.8411 -14.8411 -14.7044 -14.7044 -14.6844 -14.6844 -14.5341 -14.5341 -14.0873 -14.0873 -12.8709 -12.8709 -12.7895 -12.7895 -12.5590 -12.5590 -12.5207 -12.5207 -8.6137 -8.6137 -7.9755 -7.9755 -6.0614 -6.0614 -5.5523 -5.5523 -5.4513 -5.4513 -5.2629 -5.2629 -5.2067 -5.2067 -4.0800 -4.0800 -3.7568 -3.7568 -2.8658 -2.8658 -2.7904 -2.7904 -2.6330 -2.6330 -2.5731 -2.5731 -2.4422 -2.4422 -2.4163 -2.4163 -2.2896 -2.2896 -2.2368 -2.2368 -2.0339 -2.0339 -1.9496 -1.9496 -1.8559 -1.8559 -1.5691 -1.5691 -1.4465 -1.4465 -1.3073 -1.3073 -1.1900 -1.1900 -1.1303 -1.1303 -1.0982 -1.0982 -0.6914 -0.6914 -0.6456 -0.6456 -0.5580 -0.5580 -0.5078 -0.5078 -0.4428 -0.4428 -0.3266 -0.3266 -0.2311 -0.2311 -0.0275 -0.0275 0.1310 0.1310 0.1842 0.1842 4.8023 4.8023 4.9410 4.9410 5.6923 5.6923 5.8447 5.8447 6.1024 6.1024 6.3135 6.3135 6.6307 6.6307 6.8730 6.8730 7.3858 7.3858 7.5531 7.5531 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 1.6008 ev ! total energy = -426.30601035 Ry Harris-Foulkes estimate = -426.30601036 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -163.96316704 Ry hartree contribution = 116.44650476 Ry xc contribution = -134.55125012 Ry ewald contribution = -244.23809795 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AlPNCl5.save init_run : 4.65s CPU 4.95s WALL ( 1 calls) electrons : 138.59s CPU 143.31s WALL ( 1 calls) Called by init_run: wfcinit : 3.19s CPU 3.24s WALL ( 1 calls) potinit : 0.26s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 113.06s CPU 113.66s WALL ( 11 calls) sum_band : 20.19s CPU 22.17s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.18s WALL ( 12 calls) newd : 5.30s CPU 7.60s WALL ( 12 calls) mix_rho : 0.13s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.73s WALL ( 322 calls) cegterg : 103.51s CPU 104.04s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.60s WALL ( 154 calls) addusdens : 3.73s CPU 5.62s WALL ( 11 calls) Called by *egterg: h_psi : 67.00s CPU 67.43s WALL ( 640 calls) s_psi : 10.54s CPU 10.51s WALL ( 640 calls) g_psi : 0.15s CPU 0.17s WALL ( 472 calls) cdiaghg : 13.22s CPU 13.45s WALL ( 626 calls) cegterg:over : 5.46s CPU 5.36s WALL ( 472 calls) cegterg:upda : 4.18s CPU 4.18s WALL ( 472 calls) cegterg:last : 1.54s CPU 1.54s WALL ( 154 calls) cdiaghg:chol : 0.71s CPU 0.83s WALL ( 626 calls) cdiaghg:inve : 0.66s CPU 0.61s WALL ( 626 calls) cdiaghg:para : 0.99s CPU 1.11s WALL ( 1252 calls) Called by h_psi: h_psi:vloc : 46.00s CPU 46.41s WALL ( 640 calls) h_psi:vnl : 20.64s CPU 20.62s WALL ( 640 calls) add_vuspsi : 9.98s CPU 9.96s WALL ( 640 calls) General routines calbec : 14.60s CPU 14.57s WALL ( 794 calls) fft : 0.40s CPU 0.41s WALL ( 356 calls) ffts : 0.03s CPU 0.04s WALL ( 92 calls) fftw : 49.74s CPU 50.05s WALL ( 235644 calls) interpolate : 0.12s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 16.76s CPU 16.75s WALL ( 236092 calls) PWSCF : 2m29.49s CPU 2m37.38s WALL This run was terminated on: 19:17:50 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=