Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:26 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 27 17 5 1234 584 98 Max 28 18 6 1242 600 104 Sum 1985 1225 371 89131 42681 7265 bravais-lattice index = 14 lattice parameter (alat) = 13.5256 a.u. unit-cell volume = 1402.0088 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.525556 celldm(2)= 1.000000 celldm(3)= 1.284504 celldm(4)= 0.595935 celldm(5)= 0.595935 celldm(6)= 0.825527 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.825527 0.564362 0.000000 ) a(3) = ( 0.765481 0.236649 1.003986 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.462762 -0.417656 ) b(2) = ( 0.000000 1.771912 -0.417656 ) b(3) = ( 0.000000 0.000000 0.996030 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3320101), wk = 0.0266667 k( 3) = ( 0.0000000 0.3543824 -0.0835312), wk = 0.0266667 k( 4) = ( 0.0000000 0.3543824 0.2484789), wk = 0.0266667 k( 5) = ( 0.0000000 0.3543824 -0.4155413), wk = 0.0266667 k( 6) = ( 0.0000000 0.7087648 -0.1670624), wk = 0.0266667 k( 7) = ( 0.0000000 0.7087648 0.1649477), wk = 0.0266667 k( 8) = ( 0.0000000 0.7087648 -0.4990724), wk = 0.0266667 k( 9) = ( 0.2000000 -0.2925524 -0.0835312), wk = 0.0266667 k( 10) = ( 0.2000000 -0.2925524 0.2484789), wk = 0.0266667 k( 11) = ( 0.2000000 -0.2925524 -0.4155413), wk = 0.0266667 k( 12) = ( 0.2000000 0.0618300 -0.1670624), wk = 0.0266667 k( 13) = ( 0.2000000 0.0618300 0.1649477), wk = 0.0266667 k( 14) = ( 0.2000000 0.0618300 -0.4990724), wk = 0.0266667 k( 15) = ( 0.2000000 0.4162124 -0.2505936), wk = 0.0266667 k( 16) = ( 0.2000000 0.4162124 0.0814165), wk = 0.0266667 k( 17) = ( 0.2000000 0.4162124 -0.5826036), wk = 0.0266667 k( 18) = ( 0.2000000 -1.0013172 0.0835312), wk = 0.0266667 k( 19) = ( 0.2000000 -1.0013172 0.4155413), wk = 0.0266667 k( 20) = ( 0.2000000 -1.0013172 -0.2484789), wk = 0.0266667 k( 21) = ( 0.2000000 -0.6469348 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.6469348 0.3320101), wk = 0.0266667 k( 23) = ( 0.2000000 -0.6469348 -0.3320101), wk = 0.0266667 k( 24) = ( 0.4000000 -0.5851047 -0.1670624), wk = 0.0266667 k( 25) = ( 0.4000000 -0.5851047 0.1649477), wk = 0.0266667 k( 26) = ( 0.4000000 -0.5851047 -0.4990724), wk = 0.0266667 k( 27) = ( 0.4000000 -0.2307223 -0.2505936), wk = 0.0266667 k( 28) = ( 0.4000000 -0.2307223 0.0814165), wk = 0.0266667 k( 29) = ( 0.4000000 -0.2307223 -0.5826036), wk = 0.0266667 k( 30) = ( 0.4000000 0.1236601 -0.3341247), wk = 0.0266667 k( 31) = ( 0.4000000 0.1236601 -0.0021147), wk = 0.0266667 k( 32) = ( 0.4000000 0.1236601 -0.6661348), wk = 0.0266667 k( 33) = ( 0.4000000 -1.2938695 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -1.2938695 0.3320101), wk = 0.0266667 k( 35) = ( 0.4000000 -1.2938695 -0.3320101), wk = 0.0266667 k( 36) = ( 0.4000000 -0.9394871 -0.0835312), wk = 0.0266667 k( 37) = ( 0.4000000 -0.9394871 0.2484789), wk = 0.0266667 k( 38) = ( 0.4000000 -0.9394871 -0.4155413), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 89131 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 42681 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 152, 44) NL pseudopotentials 0.24 Mb ( 76, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1242) G-vector shells 0.01 Mb ( 1209) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 152, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.99824, renormalised to 36.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 2.1 total cpu time spent up to now is 19.8 secs total energy = -163.73400814 Ry Harris-Foulkes estimate = -163.80811626 Ry estimated scf accuracy < 0.11256531 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 3.7 total cpu time spent up to now is 29.0 secs total energy = -163.72886871 Ry Harris-Foulkes estimate = -163.84673676 Ry estimated scf accuracy < 0.28686278 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.6 secs total energy = -163.78540588 Ry Harris-Foulkes estimate = -163.78727835 Ry estimated scf accuracy < 0.00509349 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.8 total cpu time spent up to now is 43.1 secs total energy = -163.78686997 Ry Harris-Foulkes estimate = -163.78704834 Ry estimated scf accuracy < 0.00050181 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 3.7 total cpu time spent up to now is 51.1 secs total energy = -163.78696438 Ry Harris-Foulkes estimate = -163.78697317 Ry estimated scf accuracy < 0.00001954 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 3.2 total cpu time spent up to now is 59.4 secs total energy = -163.78697161 Ry Harris-Foulkes estimate = -163.78697164 Ry estimated scf accuracy < 0.00000126 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.9 total cpu time spent up to now is 67.0 secs total energy = -163.78697208 Ry Harris-Foulkes estimate = -163.78697208 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 75.0 secs total energy = -163.78697221 Ry Harris-Foulkes estimate = -163.78697225 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 81.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5321 PWs) bands (ev): -7.9596 -7.9596 -6.9430 -6.9430 -6.5814 -6.5814 -5.7103 -5.7103 -3.7822 -3.7822 -2.6131 -2.6131 0.5966 0.5966 1.5149 1.5149 2.3945 2.3945 2.4457 2.4457 2.9344 2.9344 2.9490 2.9490 3.4794 3.4794 3.7838 3.7838 3.8592 3.8592 4.2683 4.2683 4.2713 4.2713 5.0815 5.0815 6.4098 6.4098 7.1141 7.1141 7.2287 7.2287 7.4166 7.4166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3320 ( 5320 PWs) bands (ev): -7.7637 -7.7637 -7.2150 -7.2150 -6.6507 -6.6507 -5.6651 -5.6651 -3.8089 -3.8089 -2.3089 -2.3089 0.9133 0.9133 1.4724 1.4724 2.0054 2.0054 2.2926 2.2926 2.6153 2.6153 3.2676 3.2676 3.5367 3.5367 3.6111 3.6111 4.0110 4.0110 4.2736 4.2736 4.5974 4.5974 4.8714 4.8714 6.0062 6.0062 6.7153 6.7153 7.0240 7.0240 7.2288 7.2288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3544-0.0835 ( 5321 PWs) bands (ev): -7.6886 -7.6886 -6.8883 -6.8883 -6.4961 -6.4961 -5.5892 -5.5892 -3.9154 -3.9154 -2.6873 -2.6873 0.8207 0.8207 1.1335 1.1335 1.2682 1.2682 1.6334 1.6334 2.4551 2.4551 2.7438 2.7438 3.0980 3.0980 3.8289 3.8289 4.1828 4.1828 4.4243 4.4243 4.7142 4.7142 4.9825 4.9825 6.6456 6.6456 7.0574 7.0574 7.3752 7.3752 7.7784 7.7784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3544 0.2485 ( 5322 PWs) bands (ev): -7.6030 -7.6030 -6.9506 -6.9506 -6.6000 -6.6000 -5.5536 -5.5536 -3.9399 -3.9399 -2.5355 -2.5355 0.8771 0.8771 1.0189 1.0189 1.3338 1.3338 1.7358 1.7358 2.3154 2.3154 2.7837 2.7837 3.1719 3.1719 3.7557 3.7557 4.0467 4.0467 4.3836 4.3836 4.7168 4.7168 4.9292 4.9292 6.1411 6.1411 7.0781 7.0781 7.3373 7.3373 7.8928 7.8928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3544-0.4155 ( 5324 PWs) bands (ev): -7.4131 -7.4131 -7.1821 -7.1821 -6.5998 -6.5998 -5.5734 -5.5734 -3.9950 -3.9950 -2.3504 -2.3504 0.8398 0.8398 1.2255 1.2255 1.5924 1.5924 1.9308 1.9308 2.3882 2.3882 2.6540 2.6540 2.9768 2.9768 3.2363 3.2363 3.8513 3.8513 4.1471 4.1471 4.5151 4.5151 4.8929 4.8929 6.4811 6.4811 7.0655 7.0655 7.3479 7.3479 7.8071 7.8071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7088-0.1671 ( 5320 PWs) bands (ev): -7.0543 -7.0543 -6.7491 -6.7491 -6.3182 -6.3182 -5.7046 -5.7046 -3.9689 -3.9689 -3.2115 -3.2115 0.4353 0.4353 0.6978 0.6978 1.1580 1.1580 1.3104 1.3104 2.2318 2.2318 2.4832 2.4832 3.1484 3.1484 3.4199 3.4199 3.6437 3.6437 3.8637 3.8637 4.3772 4.3772 4.4920 4.4920 6.6766 6.6766 7.0770 7.0770 7.2761 7.2761 7.5720 7.5720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7088 0.1649 ( 5335 PWs) bands (ev): -7.0663 -7.0663 -6.7478 -6.7478 -6.3087 -6.3087 -5.7026 -5.7026 -3.8951 -3.8951 -3.2980 -3.2980 0.3640 0.3640 0.6349 0.6349 1.2926 1.2926 1.6545 1.6545 1.8674 1.8674 2.7183 2.7183 3.0581 3.0581 3.2934 3.2934 3.6204 3.6204 3.8476 3.8476 4.0789 4.0789 4.4803 4.4803 6.8543 6.8543 7.3405 7.3405 7.5662 7.5662 7.9167 7.9168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7088-0.4991 ( 5335 PWs) bands (ev): -6.9275 -6.9275 -6.7978 -6.7978 -6.4180 -6.4180 -5.7209 -5.7209 -4.1067 -4.1067 -3.0018 -3.0018 0.3950 0.3950 0.6997 0.6997 1.5256 1.5256 1.6914 1.6914 2.1732 2.1732 2.4888 2.4888 2.8133 2.8133 2.9866 2.9866 3.4956 3.4956 3.7121 3.7121 4.0360 4.0360 4.5276 4.5276 6.5864 6.5864 7.1508 7.1508 7.5158 7.5158 7.9869 7.9869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2926-0.0835 ( 5321 PWs) bands (ev): -7.6886 -7.6886 -6.8883 -6.8883 -6.4961 -6.4961 -5.5892 -5.5892 -3.9154 -3.9154 -2.6873 -2.6873 0.8207 0.8207 1.1335 1.1335 1.2682 1.2682 1.6334 1.6334 2.4551 2.4551 2.7438 2.7438 3.0980 3.0980 3.8289 3.8289 4.1828 4.1828 4.4243 4.4243 4.7142 4.7142 4.9825 4.9825 6.6456 6.6456 7.0574 7.0574 7.3752 7.3752 7.7784 7.7784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2926 0.2485 ( 5322 PWs) bands (ev): -7.6030 -7.6030 -6.9506 -6.9506 -6.6000 -6.6000 -5.5536 -5.5536 -3.9399 -3.9399 -2.5355 -2.5355 0.8771 0.8771 1.0189 1.0189 1.3338 1.3338 1.7358 1.7358 2.3154 2.3154 2.7837 2.7837 3.1719 3.1719 3.7557 3.7557 4.0467 4.0467 4.3836 4.3836 4.7168 4.7168 4.9292 4.9292 6.1411 6.1411 7.0781 7.0781 7.3373 7.3373 7.8928 7.8932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2926-0.4155 ( 5324 PWs) bands (ev): -7.4131 -7.4131 -7.1821 -7.1821 -6.5998 -6.5998 -5.5734 -5.5734 -3.9950 -3.9950 -2.3504 -2.3504 0.8398 0.8398 1.2255 1.2255 1.5924 1.5924 1.9308 1.9308 2.3882 2.3882 2.6540 2.6540 2.9768 2.9768 3.2363 3.2363 3.8513 3.8513 4.1471 4.1471 4.5151 4.5151 4.8929 4.8929 6.4811 6.4811 7.0655 7.0655 7.3479 7.3479 7.8070 7.8071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0618-0.1671 ( 5326 PWs) bands (ev): -7.8380 -7.8380 -7.0740 -7.0740 -6.6183 -6.6183 -5.7778 -5.7778 -3.8284 -3.8284 -2.3525 -2.3525 0.7959 0.7959 1.7795 1.7795 2.1392 2.1392 2.4298 2.4298 2.6822 2.6822 3.0263 3.0263 3.3012 3.3012 3.6980 3.6980 3.9788 3.9788 4.1772 4.1772 4.6843 4.6843 4.8563 4.8563 6.1541 6.1541 6.8413 6.8413 7.0996 7.0997 7.3388 7.3388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0618 0.1649 ( 5332 PWs) bands (ev): -7.8609 -7.8609 -7.0044 -7.0044 -6.7071 -6.7071 -5.7055 -5.7055 -3.7969 -3.7969 -2.3832 -2.3832 0.4817 0.4817 1.3861 1.3861 2.3149 2.3149 2.5307 2.5307 2.8921 2.8921 3.3355 3.3355 3.4361 3.4361 3.6501 3.6501 4.0510 4.0510 4.1277 4.1277 4.6801 4.6801 4.9964 4.9964 6.2651 6.2651 6.8683 6.8683 7.1313 7.1313 7.2359 7.2359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0618-0.4991 ( 5332 PWs) bands (ev): -7.5735 -7.5735 -7.3462 -7.3462 -6.7544 -6.7544 -5.7355 -5.7355 -3.7968 -3.7968 -2.0888 -2.0888 1.0346 1.0346 1.5622 1.5622 1.9340 1.9340 2.2286 2.2286 2.5431 2.5431 3.0826 3.0826 3.6661 3.6661 3.7269 3.7269 3.8836 3.8836 4.3509 4.3509 4.6096 4.6096 4.8654 4.8654 5.7317 5.7317 6.6292 6.6292 7.0889 7.0889 7.2003 7.2003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4162-0.2506 ( 5330 PWs) bands (ev): -7.4686 -7.4686 -7.0295 -7.0295 -6.6275 -6.6275 -5.7001 -5.7001 -4.0048 -4.0048 -2.3415 -2.3415 0.8598 0.8598 1.2805 1.2805 1.6098 1.6098 1.9778 1.9778 2.5168 2.5168 2.8395 2.8395 3.1581 3.1581 3.5204 3.5204 3.7731 3.7731 3.8996 3.8996 4.2365 4.2365 4.5612 4.5612 6.4314 6.4314 7.0781 7.0781 7.4554 7.4554 7.8758 7.8758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4162 0.0814 ( 5320 PWs) bands (ev): -7.5953 -7.5953 -6.9602 -6.9602 -6.5446 -6.5446 -5.6302 -5.6302 -3.9336 -3.9336 -2.5804 -2.5804 0.6233 0.6233 1.0159 1.0159 1.5122 1.5122 1.8381 1.8381 2.5110 2.5110 3.0591 3.0591 3.3522 3.3522 3.6584 3.6584 4.1372 4.1372 4.2972 4.2972 4.5162 4.5162 4.6884 4.6884 6.5085 6.5085 7.0737 7.0737 7.3689 7.3689 7.7202 7.7203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4162-0.5826 ( 5338 PWs) bands (ev): -7.3753 -7.3753 -7.0552 -7.0552 -6.7638 -6.7638 -5.6591 -5.6591 -3.9931 -3.9931 -2.2586 -2.2586 0.9388 0.9388 1.1106 1.1106 1.6465 1.6465 2.0247 2.0247 2.4221 2.4221 2.7760 2.7760 3.0255 3.0255 3.3581 3.3581 3.9808 3.9808 4.0616 4.0616 4.4355 4.4355 4.5499 4.5499 6.3671 6.3671 6.8842 6.8842 7.1758 7.1758 7.8301 7.8301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0013 0.0835 ( 5320 PWs) bands (ev): -6.9094 -6.9094 -6.7876 -6.7876 -6.3794 -6.3794 -5.8159 -5.8159 -4.1221 -4.1221 -2.9992 -2.9992 0.4409 0.4409 0.7384 0.7384 1.4521 1.4521 1.7205 1.7205 2.2882 2.2882 2.5617 2.5617 2.9332 2.9332 3.1518 3.1518 3.5154 3.5154 3.7204 3.7204 3.9624 3.9624 4.1261 4.1261 6.7210 6.7210 7.0082 7.0082 7.5222 7.5222 7.7289 7.7291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0013 0.4155 ( 5329 PWs) bands (ev): -7.0089 -7.0089 -6.7912 -6.7912 -6.2746 -6.2746 -5.7845 -5.7845 -3.8535 -3.8535 -3.3528 -3.3528 0.3914 0.3914 0.8428 0.8428 1.2005 1.2005 1.5608 1.5608 2.0963 2.0963 2.6244 2.6244 3.0321 3.0321 3.3538 3.3538 3.5844 3.5844 3.8771 3.8771 4.1014 4.1014 4.4211 4.4211 6.7682 6.7682 7.0577 7.0577 7.4230 7.4230 7.6861 7.6861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0013-0.2485 ( 5345 PWs) bands (ev): -6.9466 -6.9466 -6.7893 -6.7893 -6.3453 -6.3453 -5.8016 -5.8016 -4.0313 -4.0313 -3.1233 -3.1233 0.4454 0.4454 0.6964 0.6964 1.4290 1.4290 1.8692 1.8692 2.0838 2.0838 2.7032 2.7032 2.9203 2.9203 3.1797 3.1797 3.4274 3.4274 3.7089 3.7089 3.8880 3.8880 4.1785 4.1785 6.8184 6.8184 7.2788 7.2788 7.5938 7.5938 7.7947 7.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6469-0.0000 ( 5322 PWs) bands (ev): -7.1278 -7.1278 -6.7242 -6.7242 -6.2836 -6.2836 -5.6514 -5.6514 -3.8188 -3.8188 -3.3941 -3.3941 0.4094 0.4094 0.4630 0.4630 1.1102 1.1102 1.5939 1.5939 1.7985 1.7985 2.8545 2.8545 2.9555 2.9555 3.4628 3.4628 3.7820 3.7820 4.0898 4.0898 4.3064 4.3064 4.5004 4.5004 6.9266 6.9266 7.1666 7.1666 7.3729 7.3729 7.8740 7.8740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6469 0.3320 ( 5335 PWs) bands (ev): -7.0130 -7.0130 -6.7671 -6.7671 -6.3871 -6.3871 -5.6599 -5.6599 -4.0490 -4.0490 -3.0860 -3.0860 0.4799 0.4799 0.5841 0.5841 1.2891 1.2891 1.4761 1.4761 2.1344 2.1344 2.4903 2.4903 2.8804 2.8804 3.2721 3.2721 3.5507 3.5507 3.9294 3.9294 4.2746 4.2746 4.4355 4.4355 6.5694 6.5694 7.2060 7.2060 7.4421 7.4421 8.0993 8.0993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6469-0.3320 ( 5335 PWs) bands (ev): -7.0130 -7.0130 -6.7671 -6.7671 -6.3871 -6.3871 -5.6599 -5.6599 -4.0490 -4.0490 -3.0860 -3.0860 0.4799 0.4799 0.5841 0.5841 1.2891 1.2891 1.4761 1.4761 2.1344 2.1344 2.4903 2.4903 2.8804 2.8804 3.2721 3.2721 3.5507 3.5507 3.9294 3.9294 4.2746 4.2746 4.4355 4.4355 6.5694 6.5694 7.2060 7.2060 7.4421 7.4421 8.0993 8.0993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5851-0.1671 ( 5320 PWs) bands (ev): -7.0543 -7.0543 -6.7491 -6.7491 -6.3182 -6.3182 -5.7046 -5.7046 -3.9689 -3.9689 -3.2115 -3.2115 0.4353 0.4353 0.6978 0.6978 1.1580 1.1580 1.3104 1.3104 2.2318 2.2318 2.4832 2.4832 3.1484 3.1484 3.4199 3.4199 3.6437 3.6437 3.8637 3.8637 4.3772 4.3772 4.4920 4.4920 6.6766 6.6766 7.0770 7.0770 7.2761 7.2761 7.5720 7.5720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5851 0.1649 ( 5335 PWs) bands (ev): -7.0663 -7.0663 -6.7478 -6.7478 -6.3087 -6.3087 -5.7026 -5.7026 -3.8951 -3.8951 -3.2980 -3.2980 0.3640 0.3640 0.6349 0.6349 1.2926 1.2926 1.6545 1.6545 1.8674 1.8674 2.7183 2.7183 3.0581 3.0581 3.2934 3.2934 3.6204 3.6204 3.8476 3.8476 4.0789 4.0789 4.4803 4.4803 6.8543 6.8543 7.3405 7.3405 7.5662 7.5663 7.9169 7.9169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5851-0.4991 ( 5335 PWs) bands (ev): -6.9275 -6.9275 -6.7978 -6.7978 -6.4180 -6.4180 -5.7209 -5.7209 -4.1067 -4.1067 -3.0018 -3.0018 0.3950 0.3950 0.6997 0.6997 1.5256 1.5256 1.6914 1.6914 2.1732 2.1732 2.4888 2.4888 2.8133 2.8133 2.9866 2.9866 3.4956 3.4956 3.7121 3.7121 4.0360 4.0360 4.5276 4.5276 6.5864 6.5864 7.1508 7.1508 7.5158 7.5158 7.9869 7.9869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2307-0.2506 ( 5330 PWs) bands (ev): -7.4686 -7.4686 -7.0295 -7.0295 -6.6275 -6.6275 -5.7001 -5.7001 -4.0048 -4.0048 -2.3415 -2.3415 0.8598 0.8598 1.2805 1.2805 1.6098 1.6098 1.9778 1.9778 2.5168 2.5168 2.8395 2.8395 3.1581 3.1581 3.5204 3.5204 3.7731 3.7731 3.8996 3.8996 4.2365 4.2365 4.5612 4.5612 6.4314 6.4314 7.0781 7.0781 7.4554 7.4554 7.8758 7.8758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2307 0.0814 ( 5320 PWs) bands (ev): -7.5953 -7.5953 -6.9602 -6.9602 -6.5446 -6.5446 -5.6302 -5.6302 -3.9336 -3.9336 -2.5804 -2.5804 0.6233 0.6233 1.0159 1.0159 1.5122 1.5122 1.8381 1.8381 2.5110 2.5110 3.0591 3.0591 3.3522 3.3522 3.6584 3.6584 4.1372 4.1372 4.2972 4.2972 4.5162 4.5162 4.6884 4.6884 6.5085 6.5085 7.0737 7.0737 7.3689 7.3689 7.7202 7.7202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2307-0.5826 ( 5338 PWs) bands (ev): -7.3753 -7.3753 -7.0552 -7.0552 -6.7638 -6.7638 -5.6591 -5.6591 -3.9931 -3.9931 -2.2586 -2.2586 0.9388 0.9388 1.1106 1.1106 1.6465 1.6465 2.0247 2.0247 2.4221 2.4221 2.7760 2.7760 3.0255 3.0255 3.3581 3.3581 3.9808 3.9808 4.0616 4.0616 4.4355 4.4355 4.5499 4.5499 6.3671 6.3671 6.8842 6.8842 7.1758 7.1758 7.8301 7.8301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1237-0.3341 ( 5357 PWs) bands (ev): -7.5420 -7.5420 -7.2186 -7.2186 -6.8733 -6.8733 -5.8879 -5.8879 -3.7932 -3.7932 -1.9414 -1.9414 1.1785 1.1785 1.7049 1.7049 1.9048 1.9048 2.3057 2.3057 2.7840 2.7840 3.0108 3.0108 3.3290 3.3290 3.6716 3.6716 4.0288 4.0288 4.1344 4.1344 4.3970 4.3970 4.7038 4.7038 6.1095 6.1095 6.7203 6.7203 7.0652 7.0652 7.1325 7.1325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1237-0.0021 ( 5340 PWs) bands (ev): -7.7671 -7.7671 -7.1441 -7.1441 -6.6379 -6.6379 -5.7944 -5.7944 -3.8645 -3.8645 -2.1965 -2.1965 0.3915 0.3915 1.8754 1.8754 2.1199 2.1199 2.4106 2.4106 2.7245 2.7245 3.0715 3.0715 3.5715 3.5715 3.7687 3.7687 4.3359 4.3359 4.4587 4.4587 4.8082 4.8082 4.8544 4.8544 5.8715 5.8715 6.7411 6.7411 7.1604 7.1605 7.2245 7.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1237-0.6661 ( 5339 PWs) bands (ev): -7.6453 -7.6453 -7.1236 -7.1236 -6.8752 -6.8752 -5.8053 -5.8053 -3.8024 -3.8024 -2.0290 -2.0290 0.5853 0.5853 1.6632 1.6632 2.1602 2.1602 2.3469 2.3469 2.8705 2.8705 3.1737 3.1737 3.4733 3.4733 3.7086 3.7086 4.0683 4.0683 4.3445 4.3445 4.5829 4.5829 4.7215 4.7215 6.2129 6.2129 6.6394 6.6394 6.9566 6.9566 7.1972 7.1972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2939-0.0000 ( 5338 PWs) bands (ev): -7.2185 -7.2185 -7.1021 -7.1021 -6.8480 -6.8480 -5.7686 -5.7686 -4.0257 -4.0257 -2.1288 -2.1288 1.1580 1.1580 1.2509 1.2509 1.8580 1.8580 2.0511 2.0511 2.4089 2.4089 2.6777 2.6777 3.0581 3.0581 3.3310 3.3310 3.6579 3.6579 3.9095 3.9095 4.1681 4.1681 4.3949 4.3949 6.4341 6.4341 6.8256 6.8256 7.0638 7.0638 7.9981 7.9981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2939 0.3320 ( 5320 PWs) bands (ev): -7.4629 -7.4629 -7.0456 -7.0456 -6.6176 -6.6176 -5.6886 -5.6886 -3.9784 -3.9784 -2.4108 -2.4108 0.6474 0.6474 1.0225 1.0225 1.7612 1.7612 2.2148 2.2148 2.5720 2.5720 2.7903 2.7903 3.3767 3.3767 3.6491 3.6491 3.8690 3.8690 4.1041 4.1041 4.2484 4.2484 4.4627 4.4627 6.4897 6.4897 7.0318 7.0318 7.3546 7.3546 7.7283 7.7283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2939-0.3320 ( 5320 PWs) bands (ev): -7.4629 -7.4629 -7.0456 -7.0456 -6.6176 -6.6176 -5.6886 -5.6886 -3.9784 -3.9784 -2.4108 -2.4108 0.6474 0.6474 1.0225 1.0225 1.7612 1.7612 2.2148 2.2148 2.5720 2.5720 2.7903 2.7903 3.3767 3.3767 3.6491 3.6491 3.8690 3.8690 4.1041 4.1041 4.2484 4.2484 4.4627 4.4627 6.4897 6.4897 7.0318 7.0318 7.3546 7.3546 7.7282 7.7283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9395-0.0835 ( 5320 PWs) bands (ev): -6.9094 -6.9094 -6.7876 -6.7876 -6.3794 -6.3794 -5.8159 -5.8159 -4.1221 -4.1221 -2.9992 -2.9992 0.4409 0.4409 0.7384 0.7384 1.4521 1.4521 1.7205 1.7205 2.2882 2.2882 2.5617 2.5617 2.9332 2.9332 3.1518 3.1518 3.5154 3.5154 3.7204 3.7204 3.9624 3.9624 4.1261 4.1261 6.7210 6.7210 7.0082 7.0082 7.5221 7.5222 7.7288 7.7288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9395 0.2485 ( 5345 PWs) bands (ev): -6.9466 -6.9466 -6.7893 -6.7893 -6.3453 -6.3453 -5.8016 -5.8016 -4.0313 -4.0313 -3.1233 -3.1233 0.4454 0.4454 0.6964 0.6964 1.4290 1.4290 1.8692 1.8692 2.0838 2.0838 2.7032 2.7032 2.9203 2.9203 3.1797 3.1797 3.4274 3.4274 3.7089 3.7089 3.8880 3.8880 4.1785 4.1785 6.8184 6.8184 7.2788 7.2788 7.5938 7.5938 7.7946 7.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9395-0.4155 ( 5329 PWs) bands (ev): -7.0089 -7.0089 -6.7912 -6.7912 -6.2746 -6.2746 -5.7845 -5.7845 -3.8535 -3.8535 -3.3528 -3.3528 0.3914 0.3914 0.8428 0.8428 1.2005 1.2005 1.5608 1.5608 2.0963 2.0963 2.6244 2.6244 3.0321 3.0321 3.3538 3.3538 3.5844 3.5844 3.8771 3.8771 4.1014 4.1014 4.4211 4.4211 6.7682 6.7682 7.0577 7.0577 7.4230 7.4230 7.6861 7.6861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3571 ev ! total energy = -163.78697230 Ry Harris-Foulkes estimate = -163.78697229 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.20975952 Ry hartree contribution = 8.52266264 Ry xc contribution = -89.13812621 Ry ewald contribution = -99.38126825 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SbTeI.save init_run : 2.47s CPU 2.55s WALL ( 1 calls) electrons : 73.98s CPU 74.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.04s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 61.73s CPU 62.56s WALL ( 10 calls) sum_band : 11.12s CPU 11.22s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.05s CPU 1.04s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 798 calls) cegterg : 60.05s CPU 60.69s WALL ( 380 calls) Called by sum_band: sum_band:bec : 2.28s CPU 2.35s WALL ( 380 calls) addusdens : 0.63s CPU 0.63s WALL ( 10 calls) Called by *egterg: h_psi : 41.12s CPU 41.76s WALL ( 1475 calls) s_psi : 1.56s CPU 1.67s WALL ( 1475 calls) g_psi : 0.03s CPU 0.03s WALL ( 1057 calls) cdiaghg : 15.11s CPU 15.06s WALL ( 1399 calls) cegterg:over : 1.66s CPU 1.73s WALL ( 1057 calls) cegterg:upda : 0.92s CPU 0.89s WALL ( 1057 calls) cegterg:last : 0.35s CPU 0.33s WALL ( 380 calls) cdiaghg:chol : 0.62s CPU 0.58s WALL ( 1399 calls) cdiaghg:inve : 0.18s CPU 0.14s WALL ( 1399 calls) cdiaghg:para : 1.10s CPU 1.18s WALL ( 2798 calls) Called by h_psi: h_psi:vloc : 37.24s CPU 37.85s WALL ( 1475 calls) h_psi:vnl : 3.86s CPU 3.88s WALL ( 1475 calls) add_vuspsi : 2.02s CPU 1.99s WALL ( 1475 calls) General routines calbec : 2.51s CPU 2.51s WALL ( 1855 calls) fft : 0.21s CPU 0.22s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 42.44s CPU 43.12s WALL ( 221812 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 31.00s CPU 31.56s WALL ( 222196 calls) PWSCF : 1m22.93s CPU 1m26.73s WALL This run was terminated on: 5:41:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=