Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:25 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 72 processors 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 73 19 3003 3003 419 Max 74 74 20 3006 3006 426 Sum 5303 5303 1435 216303 216303 30517 bravais-lattice index = 14 lattice parameter (alat) = 14.5404 a.u. unit-cell volume = 2235.5937 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.540412 celldm(2)= 1.000000 celldm(3)= 0.739546 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.181848 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.181848 0.983327 0.000000 ) a(3) = ( 0.000000 0.000000 0.739546 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.184932 -0.000000 ) b(2) = ( 0.000000 1.016956 -0.000000 ) b(3) = ( 0.000000 0.000000 1.352182 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3697728 ) isym = 3 inversion 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3697728 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3380455), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6760909), wk = 0.0277778 k( 4) = ( 0.0000000 0.3389854 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3389854 0.3380455), wk = 0.1111111 k( 6) = ( 0.0000000 0.3389854 -0.6760909), wk = 0.0555556 k( 7) = ( 0.3333333 0.0616439 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0616439 0.3380455), wk = 0.1111111 k( 9) = ( 0.3333333 0.0616439 -0.6760909), wk = 0.0555556 k( 10) = ( 0.3333333 0.4006292 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4006292 0.3380455), wk = 0.1111111 k( 12) = ( 0.3333333 0.4006292 -0.6760909), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2773415 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2773415 0.3380455), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2773415 -0.6760909), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 216303 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 768, 104) NL pseudopotentials 2.02 Mb ( 384, 344) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3006) G-vector shells 0.01 Mb ( 1497) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.88 Mb ( 768, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 1.09 Mb ( 344, 2, 104) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 85.92103, renormalised to 86.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 123.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 2.5 total cpu time spent up to now is 26.3 secs total energy = -448.92041170 Ry Harris-Foulkes estimate = -449.29631533 Ry estimated scf accuracy < 0.52031598 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 3.3 total cpu time spent up to now is 39.2 secs total energy = -448.35275059 Ry Harris-Foulkes estimate = -449.68358995 Ry estimated scf accuracy < 5.77064213 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 51.6 secs total energy = -448.92923603 Ry Harris-Foulkes estimate = -449.29078341 Ry estimated scf accuracy < 2.34364351 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.1 secs total energy = -449.14137301 Ry Harris-Foulkes estimate = -449.15656994 Ry estimated scf accuracy < 0.07179522 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-05, avg # of iterations = 1.5 total cpu time spent up to now is 69.5 secs total energy = -449.14600558 Ry Harris-Foulkes estimate = -449.14887350 Ry estimated scf accuracy < 0.01859372 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.4 total cpu time spent up to now is 77.8 secs total energy = -449.14686634 Ry Harris-Foulkes estimate = -449.14735557 Ry estimated scf accuracy < 0.00298172 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 3.0 total cpu time spent up to now is 88.3 secs total energy = -449.14741161 Ry Harris-Foulkes estimate = -449.14743785 Ry estimated scf accuracy < 0.00006772 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 3.1 total cpu time spent up to now is 100.2 secs total energy = -449.14741866 Ry Harris-Foulkes estimate = -449.14745627 Ry estimated scf accuracy < 0.00016494 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 109.4 secs total energy = -449.14743199 Ry Harris-Foulkes estimate = -449.14743919 Ry estimated scf accuracy < 0.00003916 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 117.6 secs total energy = -449.14743538 Ry Harris-Foulkes estimate = -449.14743549 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 4.0 total cpu time spent up to now is 132.9 secs total energy = -449.14743568 Ry Harris-Foulkes estimate = -449.14743571 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 142.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27019 PWs) bands (ev): -14.4946 -14.4946 -14.4697 -14.4697 -8.0523 -8.0523 -7.5750 -7.5750 -7.0419 -7.0419 -6.9169 -6.9169 -6.7785 -6.7785 -6.7064 -6.7064 -3.3415 -3.3415 -3.2550 -3.2550 -2.0388 -2.0388 -1.8889 -1.8889 -1.8562 -1.8562 -1.8003 -1.8003 0.5877 0.5877 0.7783 0.7783 0.9849 0.9849 1.6882 1.6882 2.0347 2.0347 2.0749 2.0749 2.3650 2.3650 2.4695 2.4695 2.5195 2.5195 2.5857 2.5857 2.8057 2.8057 2.9237 2.9237 2.9825 2.9825 3.0760 3.0760 3.2326 3.2326 3.3521 3.3521 3.8726 3.8726 3.9866 3.9866 4.0118 4.0118 4.4536 4.4536 4.4683 4.4683 4.5966 4.5966 4.9371 4.9371 5.1125 5.1125 5.2531 5.2531 5.2902 5.2902 5.3769 5.3769 5.3964 5.3964 5.6473 5.6473 6.0159 6.0159 6.0961 6.0961 6.1774 6.1774 6.2111 6.2111 6.2529 6.2529 6.3797 6.3797 6.8483 6.8483 7.1215 7.1215 7.4209 7.4209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3380 ( 27027 PWs) bands (ev): -14.4887 -14.4887 -14.4711 -14.4711 -7.9762 -7.9762 -7.6290 -7.6290 -6.9912 -6.9912 -6.9121 -6.9121 -6.8035 -6.8035 -6.7801 -6.7801 -3.3347 -3.3347 -3.2829 -3.2829 -2.0176 -2.0176 -1.9496 -1.9496 -1.8815 -1.8815 -1.8280 -1.8280 0.7640 0.7640 0.8219 0.8219 0.8688 0.8688 1.6627 1.6627 1.8590 1.8590 1.9768 1.9768 2.5620 2.5620 2.5799 2.5799 2.6188 2.6188 2.6958 2.6958 2.8470 2.8470 2.8884 2.8884 2.9432 2.9432 2.9509 2.9509 3.2776 3.2776 3.3171 3.3171 3.5764 3.5764 3.7403 3.7403 4.0270 4.0270 4.5325 4.5325 4.5563 4.5563 4.7761 4.7761 4.8321 4.8321 5.0419 5.0419 5.1877 5.1877 5.3035 5.3035 5.4486 5.4486 5.4692 5.4692 5.5346 5.5346 6.1300 6.1300 6.3060 6.3060 6.3186 6.3186 6.3687 6.3687 6.3820 6.3820 6.5669 6.5669 6.7516 6.7516 6.9055 6.9055 7.2665 7.2665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6761 ( 27002 PWs) bands (ev): -14.4776 -14.4776 -14.4776 -14.4776 -7.7930 -7.7930 -7.7930 -7.7930 -6.8845 -6.8845 -6.8845 -6.8845 -6.8778 -6.8778 -6.8778 -6.8778 -3.3216 -3.3216 -3.3216 -3.3216 -2.0174 -2.0174 -2.0174 -2.0174 -1.8675 -1.8675 -1.8675 -1.8675 0.8714 0.8714 0.8714 0.8714 1.1747 1.1747 1.1747 1.1747 1.8811 1.8811 1.8811 1.8811 2.7058 2.7058 2.7058 2.7058 2.7505 2.7505 2.7505 2.7505 2.8227 2.8227 2.8227 2.8227 2.9190 2.9190 2.9190 2.9190 3.2150 3.2150 3.2150 3.2150 3.4737 3.4737 3.4737 3.4737 4.3482 4.3482 4.3482 4.3482 4.7845 4.7845 4.7845 4.7845 4.8101 4.8101 4.8101 4.8101 5.1276 5.1276 5.1276 5.1276 5.5232 5.5232 5.5232 5.5232 5.8600 5.8600 5.8600 5.8600 6.5774 6.5774 6.5774 6.5774 6.6712 6.6712 6.6712 6.6712 6.7454 6.7454 6.7454 6.7454 6.8829 6.8829 6.8829 6.8829 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 0.0760 0.0760 0.0760 0.0760 0.0000 0.0000 0.0000 0.0000 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 0.3390-0.0000 ( 27021 PWs) bands (ev): -14.4927 -14.4927 -14.4711 -14.4711 -8.0328 -8.0328 -7.5836 -7.5836 -7.0827 -7.0827 -6.9402 -6.9402 -6.7470 -6.7470 -6.7135 -6.7135 -3.3257 -3.3257 -3.2423 -3.2423 -1.9968 -1.9968 -1.8736 -1.8736 -1.8517 -1.8517 -1.7725 -1.7725 0.7454 0.7454 0.8660 0.8660 0.9449 0.9449 1.6740 1.6740 2.0522 2.0522 2.1142 2.1142 2.3080 2.3080 2.3754 2.3754 2.4294 2.4294 2.6581 2.6581 2.7818 2.7818 2.8602 2.8602 2.9125 2.9125 3.0186 3.0186 3.1005 3.1005 3.2357 3.2357 3.8175 3.8175 3.8857 3.8857 4.0171 4.0171 4.4851 4.4851 4.5148 4.5148 4.6113 4.6113 5.0099 5.0099 5.1133 5.1133 5.2526 5.2526 5.2603 5.2603 5.3176 5.3176 5.3965 5.3965 5.6218 5.6218 5.9319 5.9319 6.1153 6.1153 6.1742 6.1742 6.2055 6.2055 6.2632 6.2632 6.4468 6.4468 6.5396 6.5396 7.0091 7.0091 7.2692 7.2692 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.3390 0.3380 ( 27018 PWs) bands (ev): -14.4873 -14.4873 -14.4720 -14.4720 -7.9541 -7.9541 -7.6296 -7.6296 -7.0401 -7.0401 -6.9249 -6.9249 -6.8027 -6.8027 -6.7757 -6.7757 -3.3198 -3.3198 -3.2637 -3.2637 -1.9815 -1.9815 -1.9229 -1.9229 -1.8673 -1.8673 -1.8039 -1.8039 0.8589 0.8589 0.8889 0.8889 0.9884 0.9884 1.6420 1.6420 1.8412 1.8412 1.9882 1.9882 2.3664 2.3664 2.4466 2.4466 2.6223 2.6223 2.7087 2.7087 2.7777 2.7777 2.8518 2.8518 2.8744 2.8744 2.9449 2.9449 3.1415 3.1415 3.2128 3.2128 3.5791 3.5791 3.6559 3.6559 4.0430 4.0430 4.5441 4.5441 4.6048 4.6048 4.7633 4.7633 4.8976 4.8976 5.0330 5.0330 5.1823 5.1823 5.2976 5.2976 5.3937 5.3937 5.5584 5.5584 5.6721 5.6721 5.9310 5.9310 6.1907 6.1907 6.2585 6.2585 6.3622 6.3622 6.4280 6.4280 6.5639 6.5639 6.6455 6.6455 6.9737 6.9737 7.1890 7.1890 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.3390-0.6761 ( 27024 PWs) bands (ev): -14.4774 -14.4774 -14.4774 -14.4774 -7.7757 -7.7757 -7.7757 -7.7757 -6.9320 -6.9320 -6.9319 -6.9319 -6.8691 -6.8691 -6.8691 -6.8691 -3.3020 -3.3020 -3.2984 -3.2984 -1.9755 -1.9755 -1.9588 -1.9588 -1.8645 -1.8645 -1.8546 -1.8546 0.9251 0.9251 0.9342 0.9342 1.2369 1.2369 1.2375 1.2375 1.9276 1.9276 1.9337 1.9337 2.4647 2.4647 2.4660 2.4660 2.6988 2.6988 2.7054 2.7054 2.7746 2.7746 2.7876 2.7876 2.8813 2.8813 2.8842 2.8842 3.2116 3.2116 3.2138 3.2138 3.3759 3.3759 3.3840 3.3840 4.3639 4.3639 4.3655 4.3655 4.7972 4.7972 4.7997 4.7997 4.8614 4.8614 4.8651 4.8651 5.1215 5.1215 5.1229 5.1229 5.6399 5.6399 5.6637 5.6637 5.8087 5.8087 5.8270 5.8270 6.3785 6.3785 6.3838 6.3838 6.6094 6.6094 6.6184 6.6184 6.7205 6.7205 6.7282 6.7282 6.8385 6.8385 6.8399 6.8399 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 0.7803 0.7803 0.4814 0.4814 0.0000 0.0000 0.0000 0.0000 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 0.0616-0.0000 ( 27021 PWs) bands (ev): -14.4927 -14.4927 -14.4711 -14.4711 -8.0328 -8.0328 -7.5836 -7.5836 -7.0827 -7.0827 -6.9402 -6.9402 -6.7470 -6.7470 -6.7135 -6.7135 -3.3257 -3.3257 -3.2423 -3.2423 -1.9968 -1.9968 -1.8736 -1.8736 -1.8517 -1.8517 -1.7725 -1.7725 0.7454 0.7454 0.8660 0.8660 0.9449 0.9449 1.6740 1.6740 2.0522 2.0522 2.1142 2.1142 2.3080 2.3080 2.3754 2.3754 2.4294 2.4294 2.6581 2.6581 2.7818 2.7818 2.8602 2.8602 2.9125 2.9125 3.0186 3.0186 3.1005 3.1005 3.2357 3.2357 3.8175 3.8175 3.8857 3.8857 4.0171 4.0171 4.4851 4.4851 4.5148 4.5148 4.6113 4.6113 5.0099 5.0099 5.1133 5.1133 5.2526 5.2526 5.2603 5.2603 5.3176 5.3176 5.3965 5.3965 5.6218 5.6218 5.9319 5.9319 6.1153 6.1153 6.1742 6.1742 6.2055 6.2055 6.2632 6.2632 6.4468 6.4468 6.5396 6.5396 7.0091 7.0091 7.2692 7.2692 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.0616 0.3380 ( 27018 PWs) bands (ev): -14.4873 -14.4873 -14.4720 -14.4720 -7.9541 -7.9541 -7.6296 -7.6296 -7.0401 -7.0401 -6.9249 -6.9249 -6.8027 -6.8027 -6.7757 -6.7757 -3.3198 -3.3198 -3.2637 -3.2637 -1.9815 -1.9815 -1.9229 -1.9229 -1.8673 -1.8673 -1.8039 -1.8039 0.8589 0.8589 0.8889 0.8889 0.9884 0.9884 1.6420 1.6420 1.8412 1.8412 1.9882 1.9882 2.3664 2.3664 2.4466 2.4466 2.6223 2.6223 2.7087 2.7087 2.7777 2.7777 2.8518 2.8518 2.8744 2.8744 2.9449 2.9449 3.1415 3.1415 3.2128 3.2128 3.5791 3.5791 3.6559 3.6559 4.0430 4.0430 4.5441 4.5441 4.6048 4.6048 4.7633 4.7633 4.8976 4.8976 5.0330 5.0330 5.1823 5.1823 5.2976 5.2976 5.3937 5.3937 5.5584 5.5584 5.6721 5.6721 5.9310 5.9310 6.1907 6.1907 6.2585 6.2585 6.3622 6.3622 6.4280 6.4280 6.5639 6.5639 6.6455 6.6455 6.9737 6.9737 7.1890 7.1890 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.0616-0.6761 ( 27024 PWs) bands (ev): -14.4774 -14.4774 -14.4774 -14.4774 -7.7757 -7.7757 -7.7757 -7.7757 -6.9320 -6.9320 -6.9319 -6.9319 -6.8691 -6.8691 -6.8691 -6.8691 -3.3020 -3.3020 -3.2984 -3.2984 -1.9755 -1.9755 -1.9588 -1.9588 -1.8645 -1.8645 -1.8546 -1.8546 0.9251 0.9251 0.9342 0.9342 1.2369 1.2369 1.2375 1.2375 1.9276 1.9276 1.9337 1.9337 2.4647 2.4647 2.4661 2.4661 2.6988 2.6988 2.7054 2.7054 2.7746 2.7746 2.7876 2.7876 2.8813 2.8813 2.8842 2.8842 3.2116 3.2116 3.2138 3.2138 3.3759 3.3759 3.3840 3.3840 4.3639 4.3639 4.3655 4.3655 4.7972 4.7972 4.7997 4.7997 4.8614 4.8614 4.8651 4.8651 5.1215 5.1215 5.1229 5.1229 5.6399 5.6399 5.6637 5.6637 5.8087 5.8087 5.8270 5.8270 6.3785 6.3785 6.3838 6.3838 6.6094 6.6094 6.6184 6.6184 6.7205 6.7205 6.7283 6.7283 6.8385 6.8385 6.8399 6.8399 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 0.7803 0.7803 0.4813 0.4813 0.0000 0.0000 0.0000 0.0000 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 0.4006-0.0000 ( 27020 PWs) bands (ev): -14.4908 -14.4908 -14.4726 -14.4726 -8.0098 -8.0098 -7.5913 -7.5913 -7.1268 -7.1268 -6.9594 -6.9594 -6.7648 -6.7648 -6.6761 -6.6761 -3.3117 -3.3117 -3.2283 -3.2283 -1.9549 -1.9549 -1.8584 -1.8584 -1.8386 -1.8386 -1.7529 -1.7529 0.8763 0.8763 0.9158 0.9158 1.0928 1.0928 1.6270 1.6270 1.9895 1.9895 2.0773 2.0773 2.2271 2.2271 2.2668 2.2668 2.3684 2.3684 2.6472 2.6472 2.7316 2.7316 2.8634 2.8634 2.9198 2.9198 2.9712 2.9712 3.0937 3.0937 3.1361 3.1361 3.5711 3.5711 3.8891 3.8891 4.0902 4.0902 4.4984 4.4984 4.5302 4.5302 4.5829 4.5829 5.0635 5.0635 5.1187 5.1187 5.2441 5.2441 5.2456 5.2456 5.2959 5.2959 5.3964 5.3964 5.6494 5.6494 5.8786 5.8786 6.1067 6.1067 6.1689 6.1689 6.2072 6.2072 6.2336 6.2336 6.3736 6.3736 6.4672 6.4672 6.9727 6.9727 7.0535 7.0535 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 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 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 0.4006 0.3380 ( 27001 PWs) bands (ev): -14.4859 -14.4859 -14.4730 -14.4730 -7.9295 -7.9295 -7.6297 -7.6297 -7.0735 -7.0735 -6.9542 -6.9542 -6.8327 -6.8327 -6.7423 -6.7423 -3.3033 -3.3033 -3.2463 -3.2463 -1.9383 -1.9383 -1.8912 -1.8912 -1.8532 -1.8532 -1.7942 -1.7942 0.9647 0.9647 1.0460 1.0460 1.0836 1.0836 1.5687 1.5687 1.8407 1.8407 1.9331 1.9331 2.2862 2.2862 2.3695 2.3695 2.5737 2.5737 2.6374 2.6374 2.6991 2.6991 2.7340 2.7340 2.8707 2.8707 2.9022 2.9022 3.0653 3.0653 3.2174 3.2174 3.4463 3.4463 3.6782 3.6782 4.0468 4.0468 4.5526 4.5526 4.6455 4.6455 4.7370 4.7370 4.9349 4.9349 5.0265 5.0265 5.1801 5.1801 5.2942 5.2942 5.4176 5.4176 5.5979 5.5979 5.7199 5.7199 5.8845 5.8845 6.1598 6.1598 6.1888 6.1888 6.3251 6.3251 6.3747 6.3747 6.4486 6.4486 6.5549 6.5549 6.9644 6.9644 7.0692 7.0692 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 0.9996 0.9996 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 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 0.4006-0.6761 ( 26992 PWs) bands (ev): -14.4772 -14.4772 -14.4772 -14.4772 -7.7574 -7.7574 -7.7574 -7.7574 -6.9604 -6.9604 -6.9590 -6.9590 -6.8814 -6.8814 -6.8802 -6.8802 -3.2821 -3.2821 -3.2773 -3.2773 -1.9286 -1.9286 -1.9100 -1.9100 -1.8555 -1.8555 -1.8463 -1.8463 0.9974 0.9974 1.0184 1.0184 1.3125 1.3125 1.3328 1.3328 1.9543 1.9543 2.0041 2.0041 2.3230 2.3230 2.3747 2.3747 2.5423 2.5423 2.5517 2.5517 2.6319 2.6319 2.6440 2.6440 2.8715 2.8715 2.9052 2.9052 3.2270 3.2270 3.2336 3.2336 3.2930 3.2930 3.2993 3.2993 4.3642 4.3642 4.3659 4.3659 4.8268 4.8268 4.8321 4.8321 4.8779 4.8779 4.8851 4.8851 5.1193 5.1193 5.1261 5.1261 5.7170 5.7170 5.7234 5.7234 5.8063 5.8063 5.8287 5.8287 6.3174 6.3174 6.3195 6.3195 6.4089 6.4089 6.4117 6.4117 6.7173 6.7173 6.7199 6.7199 6.8468 6.8468 6.8515 6.8515 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 0.9997 0.9997 0.9995 0.9995 0.8099 0.8099 0.4503 0.4503 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2773-0.0000 ( 27012 PWs) bands (ev): -14.4910 -14.4910 -14.4724 -14.4724 -8.0086 -8.0086 -7.5890 -7.5890 -7.1374 -7.1374 -6.9560 -6.9560 -6.7493 -6.7493 -6.6884 -6.6884 -3.3115 -3.3115 -3.2288 -3.2288 -1.9583 -1.9583 -1.8635 -1.8635 -1.8324 -1.8324 -1.7497 -1.7497 0.9210 0.9210 0.9669 0.9669 1.0108 1.0108 1.6856 1.6856 1.9775 1.9775 2.0429 2.0429 2.0798 2.0798 2.1881 2.1881 2.4629 2.4629 2.6572 2.6572 2.7633 2.7633 2.8652 2.8652 2.9743 2.9743 3.0289 3.0289 3.0629 3.0629 3.1393 3.1393 3.6522 3.6522 3.8808 3.8808 4.0142 4.0142 4.4931 4.4931 4.4981 4.4981 4.5966 4.5966 5.0471 5.0471 5.1183 5.1183 5.2448 5.2448 5.2780 5.2780 5.3203 5.3203 5.3959 5.3959 5.6981 5.6981 5.9535 5.9535 6.0680 6.0680 6.1338 6.1338 6.1769 6.1769 6.2554 6.2554 6.2983 6.2983 6.3405 6.3405 7.0562 7.0562 7.1611 7.1611 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2773 0.3380 ( 27021 PWs) bands (ev): -14.4861 -14.4861 -14.4729 -14.4729 -7.9301 -7.9301 -7.6280 -7.6280 -7.0649 -7.0649 -6.9669 -6.9669 -6.8275 -6.8275 -6.7451 -6.7451 -3.3052 -3.3052 -3.2449 -3.2449 -1.9491 -1.9491 -1.8920 -1.8920 -1.8486 -1.8486 -1.7864 -1.7864 0.9237 0.9237 1.0250 1.0250 1.0834 1.0834 1.7634 1.7634 1.7729 1.7729 1.9394 1.9394 2.2680 2.2680 2.3283 2.3283 2.5203 2.5203 2.6527 2.6527 2.6881 2.6881 2.7516 2.7516 2.8997 2.8997 2.9248 2.9248 3.0766 3.0766 3.1994 3.1994 3.4414 3.4414 3.7301 3.7301 4.0329 4.0329 4.5200 4.5200 4.6532 4.6532 4.7159 4.7159 4.9305 4.9305 5.0312 5.0312 5.1805 5.1805 5.2966 5.2966 5.4911 5.4911 5.5572 5.5572 5.6495 5.6495 6.0308 6.0308 6.0738 6.0738 6.2070 6.2070 6.2677 6.2677 6.3184 6.3184 6.4336 6.4336 6.5181 6.5181 6.9845 6.9845 7.0516 7.0516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2773-0.6761 ( 27016 PWs) bands (ev): -14.4772 -14.4772 -14.4772 -14.4772 -7.7581 -7.7581 -7.7581 -7.7581 -6.9425 -6.9425 -6.9425 -6.9425 -6.8972 -6.8972 -6.8972 -6.8972 -3.2809 -3.2809 -3.2809 -3.2809 -1.9271 -1.9271 -1.9271 -1.9271 -1.8480 -1.8480 -1.8480 -1.8480 1.0130 1.0130 1.0130 1.0130 1.3997 1.3997 1.3997 1.3997 1.8891 1.8891 1.8891 1.8891 2.3984 2.3984 2.3984 2.3984 2.4988 2.4988 2.4988 2.4988 2.6265 2.6265 2.6266 2.6266 2.9017 2.9017 2.9017 2.9017 3.2403 3.2403 3.2403 3.2403 3.3176 3.3176 3.3176 3.3176 4.3490 4.3490 4.3490 4.3490 4.8432 4.8432 4.8432 4.8432 4.8548 4.8548 4.8548 4.8548 5.1263 5.1263 5.1263 5.1263 5.6774 5.6774 5.6774 5.6774 5.8377 5.8377 5.8377 5.8377 6.3473 6.3473 6.3473 6.3473 6.3608 6.3608 6.3608 6.3608 6.7833 6.7833 6.7833 6.7833 6.8139 6.8139 6.8139 6.8139 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 0.2963 0.2963 0.2963 0.2963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8260 ev ! total energy = -449.14743570 Ry Harris-Foulkes estimate = -449.14743570 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.11216512 Ry hartree contribution = 122.31209355 Ry xc contribution = -173.95472654 Ry ewald contribution = -264.39203988 Ry smearing contrib. (-TS) = -0.00059771 Ry convergence has been achieved in 12 iterations Writing output data file CsFe2Se3.save init_run : 4.75s CPU 4.91s WALL ( 1 calls) electrons : 134.28s CPU 135.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 3.87s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 114.40s CPU 115.37s WALL ( 13 calls) sum_band : 16.58s CPU 16.80s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 3.30s CPU 3.33s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.56s WALL ( 405 calls) cegterg : 105.78s CPU 106.62s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.17s WALL ( 195 calls) addusdens : 0.64s CPU 0.67s WALL ( 13 calls) Called by *egterg: h_psi : 76.24s CPU 77.01s WALL ( 672 calls) s_psi : 5.47s CPU 5.44s WALL ( 672 calls) g_psi : 0.18s CPU 0.15s WALL ( 462 calls) cdiaghg : 12.38s CPU 12.42s WALL ( 642 calls) cegterg:over : 5.34s CPU 5.33s WALL ( 462 calls) cegterg:upda : 4.21s CPU 4.19s WALL ( 462 calls) cegterg:last : 1.73s CPU 1.72s WALL ( 195 calls) cdiaghg:chol : 0.58s CPU 0.58s WALL ( 642 calls) cdiaghg:inve : 0.42s CPU 0.39s WALL ( 642 calls) cdiaghg:para : 0.80s CPU 0.81s WALL ( 1284 calls) Called by h_psi: h_psi:vloc : 62.50s CPU 63.27s WALL ( 672 calls) h_psi:vnl : 13.44s CPU 13.46s WALL ( 672 calls) add_vuspsi : 7.13s CPU 7.19s WALL ( 672 calls) General routines calbec : 8.62s CPU 8.59s WALL ( 867 calls) fft : 0.15s CPU 0.15s WALL ( 249 calls) fftw : 71.24s CPU 72.02s WALL ( 255228 calls) Parallel routines fft_scatter : 35.15s CPU 35.57s WALL ( 255477 calls) PWSCF : 2m27.03s CPU 2m31.33s WALL This run was terminated on: 14:34:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=