Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:30: 5 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 64 45 12 2468 1467 214 Max 65 46 13 2473 1490 217 Sum 4649 3295 919 177797 106491 15559 bravais-lattice index = 14 lattice parameter (alat) = 15.1896 a.u. unit-cell volume = 2525.9388 (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 = 46.0000 Ry charge density cutoff = 259.0000 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)= 15.189567 celldm(2)= 1.000000 celldm(3)= 0.736628 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.206489 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.206489 0.978449 0.000000 ) a(3) = ( 0.000000 0.000000 0.736628 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.211038 -0.000000 ) b(2) = ( 0.000000 1.022026 -0.000000 ) b(3) = ( 0.000000 0.000000 1.357536 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 0.3683142 ) 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 ) ( 0.3683142 ) 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 0.3393841), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6787682), wk = 0.0277778 k( 4) = ( 0.0000000 0.3406753 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3406753 0.3393841), wk = 0.1111111 k( 6) = ( 0.0000000 0.3406753 -0.6787682), wk = 0.0555556 k( 7) = ( 0.3333333 0.0703458 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0703458 0.3393841), wk = 0.1111111 k( 9) = ( 0.3333333 0.0703458 -0.6787682), wk = 0.0555556 k( 10) = ( 0.3333333 0.4110211 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4110211 0.3393841), wk = 0.1111111 k( 12) = ( 0.3333333 0.4110211 -0.6787682), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2703294 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2703294 0.3393841), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2703294 -0.6787682), 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: 177797 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 106491 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 388, 104) NL pseudopotentials 1.21 Mb ( 194, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2473) G-vector shells 0.01 Mb ( 1246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 388, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 1.29 Mb ( 408, 2, 104) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 85.95085, renormalised to 86.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.9 secs total energy = -532.52568722 Ry Harris-Foulkes estimate = -534.83798385 Ry estimated scf accuracy < 2.68755214 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 7.5 total cpu time spent up to now is 30.3 secs total energy = -524.88471860 Ry Harris-Foulkes estimate = -548.56185893 Ry estimated scf accuracy < 164.73159919 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 6.8 total cpu time spent up to now is 44.7 secs total energy = -534.65077701 Ry Harris-Foulkes estimate = -534.81877266 Ry estimated scf accuracy < 1.26282341 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 3.3 total cpu time spent up to now is 52.8 secs total energy = -534.66145665 Ry Harris-Foulkes estimate = -534.71703977 Ry estimated scf accuracy < 0.27988627 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 4.7 total cpu time spent up to now is 62.0 secs total energy = -534.71724524 Ry Harris-Foulkes estimate = -534.72594670 Ry estimated scf accuracy < 0.03833385 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 4.1 total cpu time spent up to now is 70.9 secs total energy = -534.73317310 Ry Harris-Foulkes estimate = -534.73449331 Ry estimated scf accuracy < 0.01320287 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 77.4 secs total energy = -534.73110072 Ry Harris-Foulkes estimate = -534.73351950 Ry estimated scf accuracy < 0.00964150 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 1.3 total cpu time spent up to now is 84.1 secs total energy = -534.73210126 Ry Harris-Foulkes estimate = -534.73220036 Ry estimated scf accuracy < 0.00083505 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-07, avg # of iterations = 3.4 total cpu time spent up to now is 93.9 secs total energy = -534.73221498 Ry Harris-Foulkes estimate = -534.73230069 Ry estimated scf accuracy < 0.00082231 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-07, avg # of iterations = 1.0 total cpu time spent up to now is 100.5 secs total energy = -534.73220947 Ry Harris-Foulkes estimate = -534.73225716 Ry estimated scf accuracy < 0.00031115 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 1.2 total cpu time spent up to now is 107.2 secs total energy = -534.73222701 Ry Harris-Foulkes estimate = -534.73223295 Ry estimated scf accuracy < 0.00001520 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.0 total cpu time spent up to now is 116.1 secs total energy = -534.73223097 Ry Harris-Foulkes estimate = -534.73223122 Ry estimated scf accuracy < 0.00000115 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.7 total cpu time spent up to now is 124.6 secs total energy = -534.73223093 Ry Harris-Foulkes estimate = -534.73223121 Ry estimated scf accuracy < 0.00000136 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 131.5 secs total energy = -534.73223108 Ry Harris-Foulkes estimate = -534.73223108 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-11, avg # of iterations = 3.1 total cpu time spent up to now is 141.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13325 PWs) bands (ev): -21.7724 -21.7724 -21.7704 -21.7704 -6.5715 -6.5715 -6.4979 -6.4979 -6.4793 -6.4793 -5.8620 -5.8620 -5.7354 -5.7354 -5.6979 -5.6979 -5.6583 -5.6583 -5.5704 -5.5704 -5.2872 -5.2872 -5.1956 -5.1956 -5.0670 -5.0670 -5.0156 -5.0156 0.4715 0.4715 0.8891 0.8891 0.9608 0.9608 1.5335 1.5335 1.9114 1.9114 2.3231 2.3231 2.4351 2.4351 2.5223 2.5223 2.7449 2.7449 2.9475 2.9475 2.9510 2.9510 3.1234 3.1234 3.2555 3.2555 3.2644 3.2644 3.3591 3.3591 3.5515 3.5515 3.8324 3.8324 3.9281 3.9281 4.1908 4.1908 4.2431 4.2431 4.2947 4.2947 4.5649 4.5649 4.6075 4.6075 4.8990 4.8990 5.0440 5.0440 5.0737 5.0737 5.1057 5.1057 5.2211 5.2211 5.3391 5.3391 5.5818 5.5818 5.7506 5.7506 5.8951 5.8951 5.9034 5.9034 5.9645 5.9645 6.0581 6.0581 6.4106 6.4106 6.7350 6.7350 7.4076 7.4076 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 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 0.3394 ( 13346 PWs) bands (ev): -21.7719 -21.7719 -21.7705 -21.7705 -6.5800 -6.5800 -6.5264 -6.5264 -6.3609 -6.3609 -5.9426 -5.9426 -5.6978 -5.6978 -5.6931 -5.6931 -5.6434 -5.6434 -5.5726 -5.5726 -5.3121 -5.3121 -5.1693 -5.1693 -5.1093 -5.1093 -5.0430 -5.0430 0.5696 0.5696 0.7847 0.7847 0.9126 0.9126 1.4555 1.4555 1.7434 1.7434 2.1071 2.1071 2.5521 2.5521 2.7680 2.7680 2.8569 2.8569 2.9572 2.9572 2.9967 2.9967 3.1368 3.1368 3.1832 3.1832 3.2145 3.2145 3.4622 3.4622 3.5094 3.5094 3.5693 3.5693 3.8783 3.8783 3.9678 3.9678 4.3677 4.3677 4.4120 4.4120 4.5095 4.5095 4.6075 4.6075 4.8625 4.8625 4.9913 4.9913 5.0701 5.0701 5.1399 5.1399 5.1671 5.1671 5.2802 5.2802 5.7350 5.7350 5.9606 5.9606 5.9999 5.9999 6.0900 6.0900 6.1308 6.1308 6.2302 6.2302 6.2769 6.2769 6.6524 6.6524 7.1806 7.1806 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 0.0000-0.6788 ( 13344 PWs) bands (ev): -21.7711 -21.7711 -21.7711 -21.7711 -6.5612 -6.5612 -6.5612 -6.5612 -6.1492 -6.1492 -6.1492 -6.1492 -5.6480 -5.6480 -5.6480 -5.6480 -5.6107 -5.6107 -5.6107 -5.6107 -5.2701 -5.2701 -5.2701 -5.2701 -5.0937 -5.0937 -5.0937 -5.0937 0.7096 0.7096 0.7096 0.7096 1.0474 1.0474 1.0474 1.0474 1.8883 1.8883 1.8883 1.8883 2.6759 2.6759 2.6759 2.6759 2.9925 2.9925 2.9925 2.9925 3.0717 3.0717 3.0717 3.0717 3.1522 3.1522 3.1522 3.1522 3.3788 3.3788 3.3788 3.3788 3.6377 3.6377 3.6377 3.6377 4.2459 4.2459 4.2459 4.2459 4.5040 4.5040 4.5040 4.5040 4.6589 4.6589 4.6589 4.6589 4.9641 4.9641 4.9641 4.9641 5.1213 5.1213 5.1213 5.1213 5.6034 5.6034 5.6034 5.6034 6.1270 6.1270 6.1270 6.1270 6.3434 6.3434 6.3434 6.3434 6.5263 6.5263 6.5263 6.5263 6.6823 6.6823 6.6823 6.6823 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 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 0.3407-0.0000 ( 13291 PWs) bands (ev): -21.7723 -21.7723 -21.7705 -21.7705 -6.5908 -6.5908 -6.5194 -6.5194 -6.3897 -6.3897 -5.9221 -5.9221 -5.7468 -5.7468 -5.6788 -5.6788 -5.6489 -5.6489 -5.5830 -5.5830 -5.3638 -5.3638 -5.1420 -5.1420 -5.0780 -5.0780 -4.9942 -4.9942 0.7038 0.7038 0.9461 0.9461 1.0148 1.0148 1.6592 1.6592 1.9972 1.9972 2.2630 2.2630 2.4220 2.4220 2.4851 2.4851 2.6200 2.6200 2.8312 2.8312 2.8628 2.8628 3.0357 3.0357 3.1204 3.1204 3.2445 3.2445 3.3099 3.3099 3.5012 3.5012 3.8441 3.8441 3.8754 3.8754 4.0282 4.0282 4.3045 4.3045 4.3405 4.3405 4.5799 4.5799 4.7242 4.7242 4.9009 4.9009 5.0066 5.0066 5.0157 5.0157 5.0660 5.0660 5.2209 5.2209 5.3340 5.3340 5.5065 5.5065 5.7092 5.7092 5.7973 5.7973 5.9082 5.9082 5.9605 5.9605 6.0392 6.0392 6.2803 6.2803 6.6364 6.6364 7.2021 7.2021 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 0.3966 0.3966 0.0000 0.0000 0.0000 0.0000 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 0.3407 0.3394 ( 13303 PWs) bands (ev): -21.7719 -21.7719 -21.7706 -21.7706 -6.5749 -6.5749 -6.5289 -6.5289 -6.3188 -6.3188 -5.9663 -5.9663 -5.7549 -5.7549 -5.6873 -5.6873 -5.6419 -5.6419 -5.5752 -5.5752 -5.3028 -5.3028 -5.1636 -5.1636 -5.1005 -5.1005 -5.0589 -5.0589 0.7766 0.7766 0.8769 0.8769 1.0820 1.0820 1.5443 1.5443 1.7896 1.7896 2.0588 2.0588 2.4378 2.4378 2.5867 2.5867 2.7741 2.7741 2.8489 2.8489 2.9160 2.9160 3.0117 3.0117 3.0645 3.0645 3.2195 3.2195 3.3309 3.3309 3.4775 3.4775 3.6245 3.6245 3.7757 3.7757 3.9855 3.9855 4.3717 4.3717 4.4636 4.4636 4.5698 4.5698 4.6571 4.6571 4.8600 4.8600 4.9856 4.9856 5.1119 5.1119 5.1362 5.1362 5.2472 5.2472 5.3829 5.3829 5.5644 5.5644 5.7919 5.7919 5.8640 5.8640 6.0645 6.0645 6.1438 6.1438 6.2367 6.2367 6.3156 6.3156 6.6316 6.6316 7.0583 7.0583 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 0.9998 0.9998 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 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 0.3407-0.6788 ( 13308 PWs) bands (ev): -21.7711 -21.7711 -21.7711 -21.7711 -6.5578 -6.5578 -6.5573 -6.5573 -6.1174 -6.1174 -6.1165 -6.1165 -5.7089 -5.7089 -5.7070 -5.7070 -5.6260 -5.6260 -5.6179 -5.6179 -5.2463 -5.2463 -5.2371 -5.2371 -5.1007 -5.1007 -5.0966 -5.0966 0.8437 0.8437 0.8491 0.8491 1.2127 1.2127 1.2270 1.2270 1.8675 1.8675 1.9017 1.9017 2.4698 2.4698 2.5765 2.5765 2.7421 2.7421 2.8332 2.8332 2.9586 2.9586 2.9595 2.9595 3.1285 3.1285 3.1306 3.1306 3.3924 3.3924 3.3979 3.3979 3.5669 3.5669 3.5839 3.5839 4.2653 4.2653 4.2668 4.2668 4.5482 4.5482 4.5593 4.5593 4.6892 4.6892 4.6913 4.6913 4.9570 4.9570 4.9612 4.9612 5.2800 5.2800 5.3165 5.3165 5.5074 5.5074 5.5691 5.5691 5.9672 5.9672 5.9911 5.9911 6.2349 6.2349 6.2541 6.2541 6.4277 6.4277 6.4496 6.4496 6.6227 6.6227 6.6470 6.6470 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 0.3811 0.3811 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 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 0.0703-0.0000 ( 13291 PWs) bands (ev): -21.7723 -21.7723 -21.7705 -21.7705 -6.5908 -6.5908 -6.5194 -6.5194 -6.3897 -6.3897 -5.9221 -5.9221 -5.7468 -5.7468 -5.6788 -5.6788 -5.6489 -5.6489 -5.5830 -5.5830 -5.3638 -5.3638 -5.1420 -5.1420 -5.0780 -5.0780 -4.9942 -4.9942 0.7038 0.7038 0.9461 0.9461 1.0148 1.0148 1.6592 1.6592 1.9972 1.9972 2.2630 2.2630 2.4220 2.4220 2.4851 2.4851 2.6200 2.6200 2.8312 2.8312 2.8628 2.8628 3.0357 3.0357 3.1204 3.1204 3.2445 3.2445 3.3099 3.3099 3.5012 3.5012 3.8441 3.8441 3.8754 3.8754 4.0282 4.0282 4.3045 4.3045 4.3405 4.3405 4.5799 4.5799 4.7242 4.7242 4.9009 4.9009 5.0066 5.0066 5.0157 5.0157 5.0660 5.0660 5.2209 5.2209 5.3340 5.3340 5.5065 5.5065 5.7092 5.7092 5.7973 5.7973 5.9082 5.9082 5.9605 5.9605 6.0392 6.0392 6.2803 6.2803 6.6364 6.6364 7.2021 7.2021 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 0.3966 0.3966 0.0000 0.0000 0.0000 0.0000 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 0.0703 0.3394 ( 13303 PWs) bands (ev): -21.7719 -21.7719 -21.7706 -21.7706 -6.5749 -6.5749 -6.5289 -6.5289 -6.3188 -6.3188 -5.9663 -5.9663 -5.7549 -5.7549 -5.6873 -5.6873 -5.6419 -5.6419 -5.5752 -5.5752 -5.3028 -5.3028 -5.1636 -5.1636 -5.1005 -5.1005 -5.0589 -5.0589 0.7766 0.7766 0.8769 0.8769 1.0821 1.0821 1.5443 1.5443 1.7896 1.7896 2.0588 2.0588 2.4378 2.4378 2.5867 2.5867 2.7741 2.7741 2.8489 2.8489 2.9160 2.9160 3.0117 3.0117 3.0645 3.0645 3.2195 3.2195 3.3309 3.3309 3.4775 3.4775 3.6245 3.6245 3.7757 3.7757 3.9855 3.9855 4.3717 4.3717 4.4636 4.4636 4.5698 4.5698 4.6571 4.6571 4.8600 4.8600 4.9856 4.9856 5.1119 5.1119 5.1362 5.1362 5.2472 5.2472 5.3829 5.3829 5.5644 5.5644 5.7919 5.7919 5.8640 5.8640 6.0645 6.0645 6.1438 6.1438 6.2367 6.2367 6.3156 6.3156 6.6316 6.6316 7.0583 7.0583 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 0.9998 0.9998 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 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 0.0703-0.6788 ( 13308 PWs) bands (ev): -21.7711 -21.7711 -21.7711 -21.7711 -6.5578 -6.5578 -6.5573 -6.5573 -6.1174 -6.1174 -6.1165 -6.1165 -5.7089 -5.7089 -5.7070 -5.7070 -5.6260 -5.6260 -5.6179 -5.6179 -5.2463 -5.2463 -5.2371 -5.2371 -5.1007 -5.1007 -5.0966 -5.0966 0.8438 0.8438 0.8491 0.8491 1.2127 1.2127 1.2270 1.2270 1.8675 1.8675 1.9017 1.9017 2.4698 2.4698 2.5765 2.5765 2.7421 2.7421 2.8332 2.8332 2.9586 2.9586 2.9595 2.9595 3.1285 3.1285 3.1306 3.1306 3.3924 3.3924 3.3979 3.3979 3.5669 3.5669 3.5839 3.5839 4.2653 4.2653 4.2668 4.2668 4.5482 4.5482 4.5593 4.5593 4.6892 4.6892 4.6913 4.6913 4.9570 4.9570 4.9612 4.9612 5.2800 5.2800 5.3165 5.3165 5.5074 5.5074 5.5691 5.5691 5.9672 5.9672 5.9911 5.9911 6.2349 6.2349 6.2541 6.2541 6.4277 6.4277 6.4496 6.4496 6.6227 6.6227 6.6470 6.6470 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 0.3811 0.3811 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 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 0.4110-0.0000 ( 13298 PWs) bands (ev): -21.7722 -21.7722 -21.7705 -21.7705 -6.5865 -6.5865 -6.5268 -6.5268 -6.3339 -6.3339 -5.9714 -5.9714 -5.8005 -5.8005 -5.6679 -5.6679 -5.6392 -5.6392 -5.5673 -5.5673 -5.3810 -5.3810 -5.1138 -5.1138 -5.1070 -5.1070 -4.9828 -4.9828 0.9079 0.9079 1.0639 1.0639 1.2545 1.2545 1.6570 1.6570 2.0915 2.0915 2.1981 2.1981 2.2620 2.2620 2.3159 2.3159 2.5352 2.5352 2.7517 2.7517 2.8036 2.8036 3.0236 3.0236 3.1211 3.1211 3.1680 3.1680 3.2581 3.2581 3.3950 3.3950 3.6741 3.6741 3.8519 3.8519 4.1499 4.1499 4.3126 4.3126 4.3641 4.3641 4.5229 4.5229 4.8197 4.8197 4.9071 4.9071 4.9591 4.9591 4.9745 4.9745 5.0570 5.0570 5.2212 5.2212 5.3487 5.3487 5.4452 5.4452 5.6762 5.6762 5.8665 5.8665 5.9015 5.9015 5.9434 5.9434 6.0023 6.0023 6.1320 6.1320 6.6657 6.6657 6.8550 6.8550 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 0.9835 0.9835 0.0000 0.0000 0.0000 0.0000 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 0.4110 0.3394 ( 13314 PWs) bands (ev): -21.7718 -21.7718 -21.7706 -21.7706 -6.5625 -6.5625 -6.5337 -6.5337 -6.2767 -6.2767 -5.9787 -5.9787 -5.8282 -5.8282 -5.6839 -5.6839 -5.6347 -5.6347 -5.5865 -5.5865 -5.2786 -5.2786 -5.1458 -5.1458 -5.1202 -5.1202 -5.0669 -5.0669 0.9925 0.9925 1.1215 1.1215 1.2651 1.2651 1.5311 1.5311 1.7930 1.7930 1.9402 1.9402 2.3764 2.3764 2.4544 2.4544 2.6024 2.6024 2.6823 2.6823 2.8584 2.8584 2.9470 2.9470 3.0718 3.0718 3.1468 3.1468 3.2872 3.2872 3.4356 3.4356 3.6051 3.6051 3.7962 3.7962 3.9882 3.9882 4.4320 4.4320 4.4594 4.4594 4.5514 4.5514 4.7000 4.7000 4.8599 4.8599 4.9778 4.9778 5.1325 5.1325 5.1592 5.1592 5.2729 5.2729 5.4618 5.4618 5.4837 5.4837 5.7464 5.7464 5.8182 5.8182 5.8844 5.8844 6.0602 6.0602 6.1142 6.1142 6.3046 6.3046 6.6732 6.6732 6.8440 6.8440 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 0.9460 0.9460 0.7781 0.7781 0.0000 0.0000 0.0000 0.0000 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 0.4110-0.6788 ( 13322 PWs) bands (ev): -21.7711 -21.7711 -21.7711 -21.7711 -6.5542 -6.5542 -6.5516 -6.5516 -6.0810 -6.0810 -6.0751 -6.0751 -5.7860 -5.7860 -5.7744 -5.7744 -5.6315 -5.6315 -5.6047 -5.6047 -5.2404 -5.2404 -5.2050 -5.2050 -5.1166 -5.1166 -5.0929 -5.0929 1.0860 1.0860 1.0896 1.0896 1.3202 1.3202 1.3271 1.3271 1.8598 1.8598 1.8844 1.8844 2.2802 2.2802 2.3452 2.3452 2.6058 2.6058 2.7713 2.7713 2.8022 2.8022 2.8467 2.8467 3.0985 3.0985 3.1608 3.1608 3.3374 3.3374 3.3675 3.3675 3.5634 3.5634 3.5777 3.5777 4.2603 4.2603 4.2633 4.2633 4.5936 4.5936 4.6102 4.6102 4.7075 4.7075 4.7090 4.7090 4.9644 4.9644 4.9658 4.9658 5.3798 5.3798 5.3854 5.3854 5.5277 5.5277 5.5338 5.5338 5.8584 5.8584 5.8867 5.8867 6.0173 6.0173 6.0188 6.0188 6.3753 6.3753 6.4170 6.4170 6.6609 6.6609 6.7078 6.7078 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 0.9999 0.9999 0.9998 0.9998 0.1217 0.1217 0.0811 0.0811 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2703-0.0000 ( 13308 PWs) bands (ev): -21.7722 -21.7722 -21.7705 -21.7705 -6.5655 -6.5655 -6.5340 -6.5340 -6.3573 -6.3573 -5.9457 -5.9457 -5.8500 -5.8500 -5.6565 -5.6565 -5.6301 -5.6301 -5.5862 -5.5862 -5.2355 -5.2355 -5.2136 -5.2136 -5.1148 -5.1148 -4.9910 -4.9910 0.9750 0.9750 1.1112 1.1112 1.2074 1.2074 1.6354 1.6354 1.8836 1.8836 2.1530 2.1530 2.2993 2.2993 2.3107 2.3107 2.6725 2.6725 2.7249 2.7249 2.9480 2.9480 2.9649 2.9649 3.1436 3.1436 3.2040 3.2040 3.2971 3.2971 3.3631 3.3631 3.6194 3.6194 3.8436 3.8436 4.2211 4.2211 4.3136 4.3136 4.3569 4.3569 4.4190 4.4190 4.8124 4.8124 4.9112 4.9112 4.9808 4.9808 5.0117 5.0117 5.0580 5.0580 5.2213 5.2213 5.3651 5.3651 5.5166 5.5166 5.7399 5.7399 5.7668 5.7668 5.8545 5.8545 5.9169 5.9169 5.9537 5.9537 6.0628 6.0628 6.7101 6.7101 6.9947 6.9947 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 0.2379 0.2379 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2703 0.3394 ( 13302 PWs) bands (ev): -21.7718 -21.7718 -21.7706 -21.7706 -6.5611 -6.5611 -6.5350 -6.5350 -6.2781 -6.2781 -5.9616 -5.9616 -5.8382 -5.8382 -5.7078 -5.7078 -5.6366 -5.6366 -5.5753 -5.5753 -5.2503 -5.2503 -5.1644 -5.1644 -5.1088 -5.1088 -5.0794 -5.0794 0.9579 0.9579 1.1040 1.1040 1.2481 1.2481 1.6563 1.6563 1.7538 1.7538 1.9343 1.9343 2.3155 2.3155 2.4301 2.4301 2.6191 2.6191 2.8033 2.8033 2.8410 2.8410 2.9411 2.9411 3.0522 3.0522 3.1644 3.1644 3.3192 3.3192 3.4167 3.4167 3.5746 3.5746 3.9141 3.9141 3.9732 3.9732 4.3966 4.3966 4.4605 4.4605 4.5048 4.5048 4.6967 4.6967 4.8621 4.8621 4.9785 4.9785 5.1389 5.1389 5.1783 5.1783 5.2507 5.2507 5.3331 5.3331 5.6541 5.6541 5.7221 5.7221 5.7932 5.7932 5.9030 5.9030 5.9243 5.9243 6.1897 6.1897 6.2329 6.2329 6.6647 6.6647 6.8279 6.8279 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 = 0.3333-0.2703-0.6788 ( 13342 PWs) bands (ev): -21.7711 -21.7711 -21.7711 -21.7711 -6.5536 -6.5536 -6.5536 -6.5536 -6.0802 -6.0802 -6.0802 -6.0802 -5.7646 -5.7646 -5.7646 -5.7646 -5.6285 -5.6285 -5.6285 -5.6285 -5.2377 -5.2377 -5.2377 -5.2377 -5.0924 -5.0924 -5.0924 -5.0924 1.0436 1.0436 1.0436 1.0436 1.4030 1.4030 1.4030 1.4030 1.8093 1.8093 1.8093 1.8093 2.3166 2.3166 2.3166 2.3166 2.6813 2.6813 2.6813 2.6813 2.8225 2.8225 2.8225 2.8225 3.1443 3.1443 3.1443 3.1443 3.4447 3.4447 3.4447 3.4447 3.5629 3.5629 3.5629 3.5629 4.2372 4.2372 4.2372 4.2372 4.6038 4.6038 4.6038 4.6038 4.6966 4.6966 4.6966 4.6966 4.9694 4.9694 4.9694 4.9694 5.3451 5.3451 5.3451 5.3451 5.5624 5.5624 5.5624 5.5624 5.8920 5.8920 5.8920 5.8920 5.9267 5.9267 5.9267 5.9267 6.4975 6.4975 6.4975 6.4975 6.5817 6.5817 6.5817 6.5817 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 0.0107 0.0107 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 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 5.5008 ev ! total energy = -534.73223108 Ry Harris-Foulkes estimate = -534.73223109 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.97841424 Ry hartree contribution = 124.23123557 Ry xc contribution = -261.07347992 Ry ewald contribution = -260.91092056 Ry smearing contrib. (-TS) = -0.00065193 Ry convergence has been achieved in 15 iterations Writing output data file RbFe2Te3.save init_run : 3.90s CPU 4.70s WALL ( 1 calls) electrons : 132.46s CPU 133.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.36s CPU 3.45s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 110.60s CPU 111.66s WALL ( 15 calls) sum_band : 18.65s CPU 18.83s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 3.06s CPU 3.10s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.30s WALL ( 465 calls) cegterg : 105.45s CPU 106.44s WALL ( 225 calls) Called by sum_band: sum_band:bec : 3.17s CPU 3.17s WALL ( 225 calls) addusdens : 1.60s CPU 1.61s WALL ( 15 calls) Called by *egterg: h_psi : 70.16s CPU 71.06s WALL ( 946 calls) s_psi : 7.49s CPU 7.54s WALL ( 946 calls) g_psi : 0.08s CPU 0.09s WALL ( 706 calls) cdiaghg : 20.20s CPU 20.33s WALL ( 931 calls) cegterg:over : 4.07s CPU 4.05s WALL ( 706 calls) cegterg:upda : 2.58s CPU 2.57s WALL ( 706 calls) cegterg:last : 1.46s CPU 1.46s WALL ( 255 calls) cdiaghg:chol : 0.76s CPU 0.84s WALL ( 931 calls) cdiaghg:inve : 0.61s CPU 0.59s WALL ( 931 calls) cdiaghg:para : 1.37s CPU 1.33s WALL ( 1862 calls) Called by h_psi: h_psi:vloc : 56.93s CPU 57.79s WALL ( 946 calls) h_psi:vnl : 13.07s CPU 13.11s WALL ( 946 calls) add_vuspsi : 7.02s CPU 6.99s WALL ( 946 calls) General routines calbec : 8.32s CPU 8.41s WALL ( 1171 calls) fft : 0.28s CPU 0.29s WALL ( 480 calls) ffts : 0.06s CPU 0.05s WALL ( 124 calls) fftw : 65.72s CPU 66.51s WALL ( 298784 calls) interpolate : 0.13s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 41.98s CPU 42.35s WALL ( 299388 calls) PWSCF : 2m23.50s CPU 2m27.09s WALL This run was terminated on: 20:32:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=