Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:45 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 110 62 17 8104 3434 506 Max 111 63 18 8111 3470 513 Sum 3981 2257 629 291877 124315 18285 bravais-lattice index = 14 lattice parameter (alat) = 12.9673 a.u. unit-cell volume = 2950.5409 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 12.967300 celldm(2)= 1.039639 celldm(3)= 1.558146 celldm(4)= -0.163670 celldm(5)= -0.164015 celldm(6)= -0.472397 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.491122 0.916323 0.000000 ) a(3) = ( -0.255559 -0.426314 1.476742 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.535971 0.327783 ) b(2) = ( 0.000000 1.091318 0.315048 ) b(3) = ( 0.000000 0.000000 0.677167 ) PseudoPot. # 1 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. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) B 3.00 10.81100 B( 1.00) Cl 7.00 35.45300 Cl( 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 0.2257222), wk = 0.0740741 k( 3) = ( 0.0000000 0.3637728 0.1050161), wk = 0.0740741 k( 4) = ( 0.0000000 0.3637728 0.3307383), wk = 0.0740741 k( 5) = ( 0.0000000 0.3637728 -0.1207061), wk = 0.0740741 k( 6) = ( 0.3333333 0.1786569 0.1092610), wk = 0.0740741 k( 7) = ( 0.3333333 0.1786569 0.3349832), wk = 0.0740741 k( 8) = ( 0.3333333 0.1786569 -0.1164612), wk = 0.0740741 k( 9) = ( 0.3333333 0.5424297 0.2142771), wk = 0.0740741 k( 10) = ( 0.3333333 0.5424297 0.4399993), wk = 0.0740741 k( 11) = ( 0.3333333 0.5424297 -0.0114451), wk = 0.0740741 k( 12) = ( 0.3333333 -0.1851160 0.0042449), wk = 0.0740741 k( 13) = ( 0.3333333 -0.1851160 0.2299671), wk = 0.0740741 k( 14) = ( 0.3333333 -0.1851160 -0.2214772), 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: 291877 G-vectors FFT dimensions: ( 75, 80, 120) Smooth grid: 124315 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.61 Mb ( 882, 120) NL pseudopotentials 2.96 Mb ( 441, 440) Each V/rho on FFT grid 0.37 Mb ( 24000) Each G-vector array 0.06 Mb ( 8105) G-vector shells 0.06 Mb ( 8105) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.46 Mb ( 882, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.61 Mb ( 440, 2, 120) Arrays for rho mixing 2.93 Mb ( 24000, 8) Initial potential from superposition of free atoms starting charge 99.99678, renormalised to 100.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 80.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.8 secs total energy = -408.64074317 Ry Harris-Foulkes estimate = -410.35658360 Ry estimated scf accuracy < 2.27632218 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.0 total cpu time spent up to now is 34.6 secs total energy = -408.85181849 Ry Harris-Foulkes estimate = -410.94343299 Ry estimated scf accuracy < 4.79004746 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 46.8 secs total energy = -409.77428025 Ry Harris-Foulkes estimate = -409.79392775 Ry estimated scf accuracy < 0.04686460 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 6.3 total cpu time spent up to now is 62.3 secs total energy = -409.78804464 Ry Harris-Foulkes estimate = -409.78968836 Ry estimated scf accuracy < 0.00431890 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-06, avg # of iterations = 5.8 total cpu time spent up to now is 77.7 secs total energy = -409.78886185 Ry Harris-Foulkes estimate = -409.78949343 Ry estimated scf accuracy < 0.00126193 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.0 total cpu time spent up to now is 91.3 secs total energy = -409.78909855 Ry Harris-Foulkes estimate = -409.78936173 Ry estimated scf accuracy < 0.00059281 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-07, avg # of iterations = 2.1 total cpu time spent up to now is 102.4 secs total energy = -409.78922871 Ry Harris-Foulkes estimate = -409.78927625 Ry estimated scf accuracy < 0.00012222 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 113.0 secs total energy = -409.78925242 Ry Harris-Foulkes estimate = -409.78925360 Ry estimated scf accuracy < 0.00000277 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 2.5 total cpu time spent up to now is 125.0 secs total energy = -409.78925335 Ry Harris-Foulkes estimate = -409.78925342 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.9 total cpu time spent up to now is 137.3 secs total energy = -409.78925342 Ry Harris-Foulkes estimate = -409.78925345 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 148.8 secs total energy = -409.78925344 Ry Harris-Foulkes estimate = -409.78925344 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 2.0 total cpu time spent up to now is 160.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15527 PWs) bands (ev): -13.5632 -13.5632 -13.3668 -13.3668 -13.1371 -13.1371 -13.0541 -13.0541 -13.0435 -13.0435 -12.9784 -12.9784 -12.8979 -12.8979 -12.8575 -12.8575 -11.7854 -11.7854 -11.7442 -11.7442 -7.3210 -7.3210 -7.2715 -7.2715 -6.7953 -6.7953 -6.6878 -6.6878 -4.9732 -4.9732 -4.7395 -4.7395 -3.4897 -3.4897 -3.3606 -3.3606 -3.2751 -3.2751 -3.1516 -3.1516 -3.0916 -3.0916 -3.0640 -3.0640 -2.1471 -2.1471 -1.9016 -1.9016 -1.7605 -1.7605 -1.6641 -1.6641 -1.5834 -1.5834 -1.5222 -1.5222 -1.4731 -1.4731 -1.0961 -1.0961 -1.0823 -1.0823 -0.8973 -0.8973 -0.8164 -0.8164 -0.7678 -0.7678 -0.3986 -0.3986 -0.2467 -0.2467 -0.0375 -0.0375 -0.0204 -0.0204 0.0034 0.0034 0.1263 0.1263 0.1622 0.1622 0.5133 0.5133 0.5812 0.5812 0.9382 0.9382 1.0887 1.0887 1.3580 1.3580 1.6395 1.6395 1.6428 1.6428 1.7677 1.7677 1.8595 1.8595 5.3710 5.3710 5.3883 5.3883 5.4543 5.4543 5.6945 5.6945 5.9442 5.9442 6.0177 6.0177 6.8984 6.8984 7.0189 7.0189 7.4744 7.4744 7.6441 7.6442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2257 ( 15551 PWs) bands (ev): -13.5289 -13.5289 -13.4296 -13.4296 -13.1015 -13.1015 -13.0590 -13.0590 -13.0339 -13.0339 -12.9803 -12.9803 -12.9049 -12.9049 -12.8603 -12.8603 -11.7754 -11.7754 -11.7538 -11.7538 -7.3304 -7.3304 -7.2629 -7.2629 -6.7686 -6.7686 -6.7146 -6.7146 -4.9293 -4.9293 -4.8126 -4.8126 -3.4526 -3.4526 -3.3689 -3.3689 -3.2349 -3.2349 -3.1508 -3.1508 -3.1124 -3.1124 -3.0569 -3.0569 -2.1170 -2.1170 -1.9191 -1.9191 -1.8559 -1.8559 -1.6404 -1.6404 -1.6006 -1.6006 -1.5304 -1.5304 -1.4581 -1.4581 -1.3046 -1.3046 -0.9799 -0.9799 -0.8969 -0.8969 -0.6810 -0.6810 -0.5034 -0.5034 -0.3400 -0.3400 -0.2660 -0.2660 -0.1782 -0.1782 -0.1520 -0.1520 -0.0319 -0.0319 0.0162 0.0162 0.3692 0.3692 0.5118 0.5118 0.6545 0.6545 0.8479 0.8479 1.1135 1.1135 1.2521 1.2521 1.6286 1.6286 1.6848 1.6848 1.7162 1.7162 1.8251 1.8251 5.3162 5.3162 5.3889 5.3889 5.5095 5.5095 5.6629 5.6629 5.9648 5.9648 6.0412 6.0412 6.9322 6.9322 7.0761 7.0761 7.4629 7.4629 7.6251 7.6251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3638 0.1050 ( 15517 PWs) bands (ev): -13.4889 -13.4889 -13.3860 -13.3860 -13.0903 -13.0903 -13.0700 -13.0700 -13.0438 -13.0438 -13.0020 -13.0020 -12.9296 -12.9296 -12.8930 -12.8930 -11.8191 -11.8191 -11.7448 -11.7448 -7.3316 -7.3316 -7.2693 -7.2693 -6.7088 -6.7088 -6.6416 -6.6416 -4.9290 -4.9290 -4.8118 -4.8118 -3.4080 -3.4080 -3.3656 -3.3656 -3.3063 -3.3063 -3.2603 -3.2603 -3.1428 -3.1428 -3.0918 -3.0918 -2.0953 -2.0953 -1.7854 -1.7854 -1.6809 -1.6809 -1.5695 -1.5695 -1.5174 -1.5174 -1.4606 -1.4606 -1.3379 -1.3379 -1.0662 -1.0662 -0.9176 -0.9176 -0.8878 -0.8878 -0.8282 -0.8282 -0.6043 -0.6043 -0.5066 -0.5066 -0.3700 -0.3700 -0.1716 -0.1716 -0.0484 -0.0484 -0.0076 -0.0076 0.1135 0.1135 0.2300 0.2300 0.4058 0.4058 0.5516 0.5516 0.7250 0.7250 0.8536 0.8536 1.0253 1.0253 1.3594 1.3594 1.4142 1.4142 1.7900 1.7900 1.9268 1.9268 5.3062 5.3062 5.4355 5.4355 5.5468 5.5468 5.7842 5.7842 6.0910 6.0910 6.2066 6.2066 6.8619 6.8619 7.1223 7.1223 7.5286 7.5286 7.6701 7.6702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3638 0.3307 ( 15519 PWs) bands (ev): -13.4499 -13.4499 -13.4336 -13.4336 -13.0985 -13.0985 -13.0712 -13.0712 -13.0157 -13.0157 -12.9964 -12.9964 -12.9454 -12.9454 -12.8937 -12.8937 -11.8014 -11.8014 -11.7615 -11.7615 -7.3333 -7.3333 -7.2678 -7.2678 -6.6907 -6.6907 -6.6613 -6.6613 -4.9229 -4.9229 -4.8186 -4.8186 -3.3550 -3.3550 -3.3417 -3.3417 -3.3304 -3.3304 -3.2743 -3.2743 -3.1821 -3.1821 -3.1144 -3.1144 -2.0130 -2.0130 -1.7852 -1.7852 -1.6696 -1.6696 -1.6243 -1.6243 -1.5472 -1.5472 -1.4390 -1.4390 -1.3234 -1.3234 -1.2105 -1.2105 -0.9767 -0.9767 -0.8373 -0.8373 -0.6588 -0.6588 -0.5823 -0.5823 -0.4303 -0.4303 -0.4138 -0.4138 -0.1458 -0.1458 -0.0865 -0.0865 -0.0410 -0.0410 0.0625 0.0625 0.2457 0.2457 0.4572 0.4572 0.5412 0.5412 0.6599 0.6599 0.8786 0.8786 0.9903 0.9903 1.3790 1.3790 1.5203 1.5203 1.7474 1.7474 1.8328 1.8328 5.3123 5.3123 5.4245 5.4245 5.5580 5.5580 5.7773 5.7773 6.1425 6.1425 6.2031 6.2031 6.8782 6.8782 7.1357 7.1357 7.4717 7.4717 7.7501 7.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3638-0.1207 ( 15507 PWs) bands (ev): -13.4892 -13.4892 -13.3845 -13.3845 -13.1038 -13.1038 -13.0696 -13.0696 -13.0264 -13.0264 -13.0000 -13.0000 -12.9371 -12.9371 -12.8938 -12.8938 -11.8022 -11.8022 -11.7609 -11.7609 -7.3248 -7.3248 -7.2752 -7.2752 -6.7139 -6.7139 -6.6390 -6.6390 -4.8781 -4.8781 -4.8604 -4.8604 -3.4009 -3.4009 -3.3533 -3.3533 -3.2695 -3.2695 -3.2311 -3.2311 -3.1812 -3.1812 -3.1541 -3.1541 -1.9832 -1.9832 -1.8128 -1.8128 -1.7622 -1.7622 -1.6708 -1.6708 -1.4958 -1.4958 -1.3739 -1.3739 -1.3263 -1.3263 -1.2295 -1.2295 -0.9905 -0.9905 -0.7533 -0.7533 -0.6673 -0.6673 -0.6517 -0.6517 -0.4266 -0.4266 -0.2952 -0.2952 -0.2263 -0.2263 -0.1465 -0.1465 -0.0339 -0.0339 0.1383 0.1383 0.3060 0.3060 0.3648 0.3648 0.4288 0.4288 0.7228 0.7228 0.8872 0.8872 0.9901 0.9901 1.4723 1.4723 1.5178 1.5178 1.7347 1.7347 1.8360 1.8360 5.2924 5.2924 5.4984 5.4984 5.5548 5.5548 5.7258 5.7258 6.1195 6.1195 6.2501 6.2501 6.9612 6.9612 7.1274 7.1274 7.2653 7.2653 7.6611 7.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1787 0.1093 ( 15564 PWs) bands (ev): -13.4755 -13.4755 -13.3665 -13.3665 -13.1278 -13.1278 -13.0916 -13.0916 -13.0353 -13.0353 -13.0269 -13.0269 -12.9010 -12.9010 -12.8801 -12.8801 -11.8051 -11.8051 -11.7564 -11.7564 -7.3348 -7.3348 -7.2882 -7.2882 -6.7251 -6.7251 -6.6499 -6.6499 -4.8807 -4.8807 -4.8633 -4.8633 -3.4282 -3.4282 -3.3150 -3.3150 -3.2476 -3.2476 -3.1803 -3.1803 -3.1635 -3.1635 -3.1330 -3.1330 -2.0150 -2.0150 -1.8293 -1.8293 -1.7059 -1.7059 -1.6717 -1.6717 -1.5617 -1.5617 -1.3719 -1.3719 -1.2969 -1.2969 -1.1896 -1.1896 -0.9160 -0.9160 -0.7898 -0.7898 -0.6372 -0.6372 -0.5821 -0.5821 -0.3726 -0.3726 -0.3359 -0.3359 -0.1616 -0.1616 -0.1315 -0.1315 -0.0965 -0.0965 0.0024 0.0024 0.3395 0.3395 0.3889 0.3889 0.4714 0.4714 0.6425 0.6425 0.7619 0.7619 0.9532 0.9532 1.4425 1.4425 1.5607 1.5607 1.7610 1.7610 1.8228 1.8228 5.2729 5.2729 5.4737 5.4737 5.5347 5.5347 5.6677 5.6677 6.1586 6.1586 6.2441 6.2441 6.8898 6.8898 7.1346 7.1346 7.2829 7.2829 7.6162 7.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1787 0.3350 ( 15558 PWs) bands (ev): -13.4421 -13.4421 -13.4093 -13.4093 -13.1323 -13.1323 -13.0807 -13.0807 -13.0447 -13.0447 -13.0081 -13.0081 -12.9053 -12.9053 -12.8826 -12.8826 -11.7946 -11.7946 -11.7662 -11.7662 -7.3457 -7.3457 -7.2787 -7.2787 -6.7065 -6.7065 -6.6673 -6.6673 -4.9275 -4.9275 -4.8191 -4.8191 -3.3957 -3.3957 -3.3338 -3.3338 -3.2405 -3.2405 -3.2109 -3.2109 -3.1766 -3.1766 -3.1277 -3.1277 -2.0316 -2.0316 -1.7960 -1.7960 -1.6841 -1.6841 -1.5851 -1.5851 -1.4998 -1.4998 -1.4370 -1.4370 -1.3641 -1.3641 -1.2078 -1.2078 -0.9176 -0.9176 -0.8823 -0.8823 -0.5390 -0.5390 -0.5313 -0.5313 -0.3909 -0.3909 -0.3248 -0.3248 -0.2046 -0.2046 -0.1552 -0.1552 -0.0883 -0.0883 0.0187 0.0187 0.3074 0.3074 0.3791 0.3791 0.4557 0.4557 0.6301 0.6301 0.8732 0.8732 0.9053 0.9053 1.4531 1.4531 1.5984 1.5984 1.6727 1.6727 1.8221 1.8221 5.2847 5.2847 5.4597 5.4597 5.5040 5.5040 5.6739 5.6739 6.1567 6.1567 6.2537 6.2537 6.8726 6.8726 7.1195 7.1195 7.3699 7.3699 7.6891 7.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1787-0.1165 ( 15540 PWs) bands (ev): -13.4761 -13.4761 -13.3651 -13.3651 -13.1225 -13.1225 -13.0927 -13.0927 -13.0560 -13.0560 -13.0131 -13.0131 -12.9003 -12.9003 -12.8785 -12.8785 -11.8135 -11.8135 -11.7482 -11.7482 -7.3473 -7.3473 -7.2775 -7.2775 -6.7217 -6.7217 -6.6494 -6.6494 -4.9352 -4.9352 -4.8115 -4.8115 -3.4358 -3.4358 -3.3303 -3.3303 -3.2665 -3.2665 -3.1710 -3.1710 -3.1422 -3.1422 -3.1122 -3.1122 -2.1077 -2.1077 -1.7722 -1.7722 -1.6773 -1.6773 -1.6080 -1.6080 -1.5629 -1.5629 -1.4216 -1.4216 -1.3198 -1.3198 -1.0223 -1.0223 -0.9622 -0.9622 -0.8333 -0.8333 -0.7435 -0.7435 -0.5345 -0.5345 -0.4183 -0.4183 -0.3917 -0.3917 -0.1684 -0.1684 -0.0795 -0.0795 -0.0243 -0.0243 0.0445 0.0445 0.1417 0.1417 0.4222 0.4222 0.4748 0.4748 0.7013 0.7013 0.7991 0.7991 0.9911 0.9911 1.3519 1.3519 1.5391 1.5391 1.7696 1.7696 1.9011 1.9011 5.3009 5.3009 5.4633 5.4633 5.5202 5.5202 5.6228 5.6228 6.1736 6.1736 6.1856 6.1856 6.9567 6.9567 7.0674 7.0674 7.4604 7.4604 7.5229 7.5229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5424 0.2143 ( 15546 PWs) bands (ev): -13.4006 -13.4006 -13.3886 -13.3886 -13.1467 -13.1467 -13.0820 -13.0820 -13.0427 -13.0427 -13.0099 -13.0099 -12.9618 -12.9618 -12.8818 -12.8818 -11.8071 -11.8071 -11.7675 -11.7675 -7.3201 -7.3201 -7.2549 -7.2549 -6.6707 -6.6707 -6.6418 -6.6418 -4.9374 -4.9374 -4.8264 -4.8264 -3.4078 -3.4078 -3.3440 -3.3440 -3.3170 -3.3170 -3.2945 -3.2945 -3.1713 -3.1713 -3.1543 -3.1543 -2.0208 -2.0208 -1.7765 -1.7765 -1.7222 -1.7222 -1.5475 -1.5475 -1.5145 -1.5145 -1.3660 -1.3660 -1.3011 -1.3011 -1.0916 -1.0916 -0.9535 -0.9535 -0.8892 -0.8892 -0.6567 -0.6567 -0.6169 -0.6169 -0.4205 -0.4205 -0.2575 -0.2575 -0.2100 -0.2100 -0.0830 -0.0830 -0.0084 -0.0084 0.1040 0.1040 0.3100 0.3100 0.3763 0.3763 0.4505 0.4505 0.5873 0.5873 0.8886 0.8886 0.9740 0.9740 1.4019 1.4019 1.4452 1.4452 1.6489 1.6489 1.7074 1.7074 5.2706 5.2706 5.4760 5.4760 5.6109 5.6109 5.8368 5.8368 6.1441 6.1441 6.2072 6.2072 6.9678 6.9678 7.2371 7.2371 7.3894 7.3894 7.5309 7.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5424 0.4400 ( 15567 PWs) bands (ev): -13.4059 -13.4059 -13.3824 -13.3824 -13.1415 -13.1415 -13.0968 -13.0968 -13.0312 -13.0312 -13.0064 -13.0064 -12.9724 -12.9724 -12.8777 -12.8777 -11.8014 -11.8014 -11.7730 -11.7730 -7.3201 -7.3201 -7.2556 -7.2556 -6.6733 -6.6733 -6.6380 -6.6380 -4.9379 -4.9379 -4.8267 -4.8267 -3.3995 -3.3995 -3.3825 -3.3825 -3.3111 -3.3111 -3.2565 -3.2565 -3.1785 -3.1785 -3.1582 -3.1582 -1.9872 -1.9872 -1.8072 -1.8072 -1.7427 -1.7427 -1.5348 -1.5348 -1.4751 -1.4751 -1.4273 -1.4273 -1.3029 -1.3029 -1.0710 -1.0710 -1.0339 -1.0339 -0.8391 -0.8391 -0.6420 -0.6420 -0.5475 -0.5475 -0.3694 -0.3694 -0.3132 -0.3132 -0.2289 -0.2289 -0.1162 -0.1162 0.0079 0.0079 0.1044 0.1044 0.2780 0.2780 0.3323 0.3323 0.4716 0.4716 0.6194 0.6194 0.9006 0.9006 0.9689 0.9689 1.4310 1.4310 1.4734 1.4734 1.6008 1.6008 1.7136 1.7136 5.2876 5.2876 5.4712 5.4712 5.5847 5.5847 5.8204 5.8204 6.1721 6.1721 6.2048 6.2048 7.1002 7.1002 7.1262 7.1262 7.3498 7.3498 7.5334 7.5334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5424-0.0114 ( 15537 PWs) bands (ev): -13.4106 -13.4106 -13.3751 -13.3751 -13.1424 -13.1424 -13.0930 -13.0930 -13.0446 -13.0446 -13.0144 -13.0144 -12.9576 -12.9576 -12.8761 -12.8761 -11.8212 -11.8212 -11.7533 -11.7533 -7.3098 -7.3098 -7.2637 -7.2637 -6.6878 -6.6878 -6.6236 -6.6236 -4.9930 -4.9930 -4.7746 -4.7746 -3.4378 -3.4378 -3.3672 -3.3672 -3.3171 -3.3171 -3.2735 -3.2735 -3.1629 -3.1629 -3.1065 -3.1065 -2.1013 -2.1013 -1.8373 -1.8373 -1.6916 -1.6916 -1.5809 -1.5809 -1.5463 -1.5463 -1.3941 -1.3941 -1.2093 -1.2093 -0.9869 -0.9869 -0.8795 -0.8795 -0.7596 -0.7596 -0.7440 -0.7440 -0.5697 -0.5697 -0.3887 -0.3887 -0.3093 -0.3093 -0.1754 -0.1754 -0.1455 -0.1455 -0.0670 -0.0670 0.1173 0.1173 0.1844 0.1844 0.3549 0.3549 0.5134 0.5134 0.6691 0.6691 0.8973 0.8973 0.9529 0.9529 1.2698 1.2698 1.3528 1.3528 1.6777 1.6777 1.7978 1.7978 5.2376 5.2376 5.4980 5.4980 5.5366 5.5366 5.9289 5.9289 6.0924 6.0924 6.1825 6.1825 7.1122 7.1122 7.2525 7.2525 7.3925 7.3925 7.6097 7.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1851 0.0042 ( 15557 PWs) bands (ev): -13.4690 -13.4690 -13.3508 -13.3508 -13.1328 -13.1328 -13.0871 -13.0871 -13.0618 -13.0618 -12.9936 -12.9936 -12.9567 -12.9567 -12.8651 -12.8651 -11.7883 -11.7883 -11.7667 -11.7667 -7.2947 -7.2947 -7.2293 -7.2293 -6.7159 -6.7159 -6.6609 -6.6609 -4.9534 -4.9534 -4.8272 -4.8272 -3.5128 -3.5128 -3.3856 -3.3856 -3.2840 -3.2840 -3.2025 -3.2025 -3.1532 -3.1532 -3.1364 -3.1364 -2.0622 -2.0622 -1.9529 -1.9529 -1.8651 -1.8651 -1.6418 -1.6418 -1.4961 -1.4961 -1.4544 -1.4544 -1.3303 -1.3303 -1.2522 -1.2522 -0.9886 -0.9886 -0.8702 -0.8702 -0.5775 -0.5775 -0.5197 -0.5197 -0.4346 -0.4346 -0.2951 -0.2951 -0.2277 -0.2277 -0.0937 -0.0937 0.0184 0.0184 0.2079 0.2079 0.4165 0.4165 0.4827 0.4827 0.6194 0.6194 0.7491 0.7491 1.1216 1.1216 1.1816 1.1816 1.4978 1.4978 1.5640 1.5640 1.6438 1.6438 1.6732 1.6732 5.3790 5.3790 5.4962 5.4962 5.5809 5.5809 5.6591 5.6591 5.9925 5.9925 6.0352 6.0352 7.0258 7.0258 7.2091 7.2091 7.3123 7.3123 7.5821 7.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1851 0.2300 ( 15559 PWs) bands (ev): -13.4372 -13.4372 -13.3928 -13.3928 -13.1274 -13.1274 -13.1004 -13.1004 -13.0324 -13.0324 -12.9984 -12.9984 -12.9659 -12.9659 -12.8627 -12.8627 -11.7863 -11.7863 -11.7679 -11.7679 -7.2847 -7.2847 -7.2375 -7.2375 -6.7097 -6.7097 -6.6689 -6.6689 -4.9956 -4.9956 -4.7903 -4.7903 -3.5208 -3.5208 -3.3743 -3.3743 -3.2377 -3.2377 -3.2334 -3.2334 -3.1603 -3.1603 -3.1415 -3.1415 -2.1362 -2.1362 -1.9255 -1.9255 -1.8805 -1.8805 -1.6142 -1.6142 -1.5878 -1.5878 -1.4584 -1.4584 -1.2841 -1.2841 -1.2294 -1.2294 -0.9547 -0.9547 -0.7987 -0.7987 -0.5345 -0.5345 -0.4359 -0.4359 -0.3645 -0.3645 -0.2936 -0.2936 -0.1524 -0.1524 -0.1146 -0.1146 0.0077 0.0077 0.0803 0.0803 0.2711 0.2711 0.4630 0.4630 0.5970 0.5970 0.8161 0.8161 1.1026 1.1026 1.2179 1.2179 1.4510 1.4510 1.5237 1.5237 1.5766 1.5766 1.6909 1.6909 5.3131 5.3131 5.4153 5.4153 5.6150 5.6150 5.8414 5.8414 5.9654 5.9654 6.0117 6.0117 7.0593 7.0593 7.2066 7.2066 7.4215 7.4215 7.5328 7.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1851-0.2215 ( 15531 PWs) bands (ev): -13.4525 -13.4525 -13.3716 -13.3716 -13.1359 -13.1359 -13.0874 -13.0874 -13.0460 -13.0460 -13.0014 -13.0014 -12.9639 -12.9639 -12.8588 -12.8588 -11.7798 -11.7798 -11.7739 -11.7739 -7.2948 -7.2948 -7.2286 -7.2286 -6.6956 -6.6956 -6.6808 -6.6808 -5.0489 -5.0489 -4.7135 -4.7135 -3.4723 -3.4723 -3.4450 -3.4450 -3.3138 -3.3138 -3.2273 -3.2273 -3.1560 -3.1560 -3.1471 -3.1471 -2.1405 -2.1405 -1.8575 -1.8575 -1.7095 -1.7095 -1.6280 -1.6280 -1.5932 -1.5932 -1.5056 -1.5056 -1.2510 -1.2510 -1.0171 -1.0171 -0.9878 -0.9878 -0.8762 -0.8762 -0.8630 -0.8630 -0.5310 -0.5310 -0.4168 -0.4168 -0.2740 -0.2740 -0.2044 -0.2044 0.0207 0.0207 0.0487 0.0487 0.1246 0.1246 0.2235 0.2235 0.5386 0.5386 0.5994 0.5994 0.7763 0.7763 1.1772 1.1772 1.3053 1.3053 1.3926 1.3926 1.4850 1.4850 1.5802 1.5802 1.7046 1.7046 5.3238 5.3238 5.4057 5.4057 5.5749 5.5749 5.8305 5.8305 5.9368 5.9368 6.0275 6.0275 7.1027 7.1027 7.1353 7.1353 7.4760 7.4760 7.5492 7.5492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.4354 ev ! total energy = -409.78925344 Ry Harris-Foulkes estimate = -409.78925344 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -95.92746072 Ry hartree contribution = 86.56924022 Ry xc contribution = -155.93684177 Ry ewald contribution = -244.49419118 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file B2AsCl2.save init_run : 5.14s CPU 5.33s WALL ( 1 calls) electrons : 150.35s CPU 153.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.09s CPU 4.15s WALL ( 1 calls) potinit : 0.21s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 127.60s CPU 128.47s WALL ( 12 calls) sum_band : 19.60s CPU 20.54s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.20s WALL ( 13 calls) newd : 2.86s CPU 3.85s WALL ( 13 calls) mix_rho : 0.16s CPU 0.16s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.69s WALL ( 350 calls) cegterg : 119.90s CPU 120.75s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.87s WALL ( 168 calls) addusdens : 1.98s CPU 2.82s WALL ( 12 calls) Called by *egterg: h_psi : 79.85s CPU 80.46s WALL ( 709 calls) s_psi : 9.75s CPU 9.74s WALL ( 709 calls) g_psi : 0.23s CPU 0.20s WALL ( 527 calls) cdiaghg : 16.60s CPU 16.83s WALL ( 695 calls) cegterg:over : 6.08s CPU 6.08s WALL ( 527 calls) cegterg:upda : 4.92s CPU 4.96s WALL ( 527 calls) cegterg:last : 1.82s CPU 1.84s WALL ( 168 calls) cdiaghg:chol : 0.98s CPU 1.05s WALL ( 695 calls) cdiaghg:inve : 0.78s CPU 0.74s WALL ( 695 calls) cdiaghg:para : 1.31s CPU 1.37s WALL ( 1390 calls) Called by h_psi: h_psi:vloc : 60.93s CPU 61.55s WALL ( 709 calls) h_psi:vnl : 18.38s CPU 18.40s WALL ( 709 calls) add_vuspsi : 9.37s CPU 9.34s WALL ( 709 calls) General routines calbec : 12.07s CPU 12.14s WALL ( 877 calls) fft : 0.46s CPU 0.40s WALL ( 387 calls) ffts : 0.05s CPU 0.04s WALL ( 100 calls) fftw : 65.99s CPU 66.70s WALL ( 271916 calls) interpolate : 0.17s CPU 0.16s WALL ( 100 calls) Parallel routines fft_scatter : 19.64s CPU 19.56s WALL ( 272403 calls) PWSCF : 2m40.60s CPU 2m46.30s WALL This run was terminated on: 19:37:31 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=