Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:48 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 60 60 16 3030 3030 432 Max 61 61 17 3037 3037 439 Sum 4389 4389 1201 218527 218527 31343 bravais-lattice index = 14 lattice parameter (alat) = 13.1204 a.u. unit-cell volume = 2258.5931 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 13.120368 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops., with inversion, found (note: 18 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 6 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s( 6) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s( 6) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E i 4 inversion -i -4 inversion E S6^5 6 inv. 120 deg rotation - cart. axis [1,1,1] -S6^5 -6 inv. 120 deg rotation - cart. axis [1,1,1] E S6 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] -S6 -5 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 218527 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 776, 130) NL pseudopotentials 2.42 Mb ( 388, 408) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3037) G-vector shells 0.01 Mb ( 771) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.16 Mb ( 776, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.62 Mb ( 408, 2, 130) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 107.99617, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.93E-04, avg # of iterations = 1.9 total cpu time spent up to now is 41.9 secs total energy = -1047.29249403 Ry Harris-Foulkes estimate = -1047.75868219 Ry estimated scf accuracy < 0.76000877 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 60.2 secs total energy = -1047.41904520 Ry Harris-Foulkes estimate = -1047.49023812 Ry estimated scf accuracy < 0.12305186 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 5.6 total cpu time spent up to now is 87.4 secs total energy = -1047.20352344 Ry Harris-Foulkes estimate = -1047.69198330 Ry estimated scf accuracy < 7.07692106 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 5.0 total cpu time spent up to now is 113.4 secs total energy = -1047.33307148 Ry Harris-Foulkes estimate = -1047.66887281 Ry estimated scf accuracy < 9.33568911 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 4.9 total cpu time spent up to now is 137.5 secs total energy = -1047.45520633 Ry Harris-Foulkes estimate = -1047.47826976 Ry estimated scf accuracy < 0.30824013 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.1 total cpu time spent up to now is 151.6 secs total energy = -1047.46524767 Ry Harris-Foulkes estimate = -1047.46805614 Ry estimated scf accuracy < 0.01853554 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 3.2 total cpu time spent up to now is 167.4 secs total energy = -1047.46706222 Ry Harris-Foulkes estimate = -1047.46713086 Ry estimated scf accuracy < 0.00032407 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 5.4 total cpu time spent up to now is 192.9 secs total energy = -1047.46730742 Ry Harris-Foulkes estimate = -1047.46739289 Ry estimated scf accuracy < 0.00070468 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 207.5 secs total energy = -1047.46731702 Ry Harris-Foulkes estimate = -1047.46734743 Ry estimated scf accuracy < 0.00021978 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.5 total cpu time spent up to now is 223.0 secs total energy = -1047.46733199 Ry Harris-Foulkes estimate = -1047.46733823 Ry estimated scf accuracy < 0.00019636 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 237.7 secs total energy = -1047.46733598 Ry Harris-Foulkes estimate = -1047.46733709 Ry estimated scf accuracy < 0.00001487 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.7 total cpu time spent up to now is 254.9 secs total energy = -1047.46733692 Ry Harris-Foulkes estimate = -1047.46733747 Ry estimated scf accuracy < 0.00000568 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-09, avg # of iterations = 1.3 total cpu time spent up to now is 269.6 secs total energy = -1047.46733701 Ry Harris-Foulkes estimate = -1047.46733719 Ry estimated scf accuracy < 0.00000797 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 284.1 secs total energy = -1047.46733707 Ry Harris-Foulkes estimate = -1047.46733711 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 4.4 total cpu time spent up to now is 304.4 secs total energy = -1047.46733713 Ry Harris-Foulkes estimate = -1047.46733714 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-11, avg # of iterations = 1.1 total cpu time spent up to now is 319.5 secs total energy = -1047.46733713 Ry Harris-Foulkes estimate = -1047.46733714 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 1.4 total cpu time spent up to now is 334.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27201 PWs) bands (ev): -71.1894 -71.1894 -71.1849 -71.1849 -71.1849 -71.1849 -71.1826 -71.1826 -40.9595 -40.9595 -40.9594 -40.9594 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7712 -39.7712 -39.7712 -39.7712 -39.7709 -39.7709 -39.7395 -39.7395 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -5.3937 -5.3937 -4.1405 -4.1405 -4.1405 -4.1405 -4.1373 -4.1373 -3.2941 -3.2941 -3.2941 -3.2941 -3.2930 -3.2930 -2.6071 -2.6071 2.8106 2.8106 2.8220 2.8220 2.8220 2.8220 3.1500 3.1500 3.2072 3.2072 3.3029 3.3029 3.3029 3.3029 3.6851 3.6851 3.6851 3.6851 3.9208 3.9208 3.9208 3.9208 4.4827 4.4827 4.8538 4.8538 4.8539 4.8539 4.9566 4.9566 5.2065 5.2065 5.2066 5.2066 5.5540 5.5540 5.7823 5.7823 5.7823 5.7823 6.6653 6.6653 6.6935 6.6935 6.6935 6.6935 6.8319 6.8319 6.8320 6.8320 6.8964 6.8964 6.8965 6.8965 6.9029 6.9029 6.9867 6.9867 7.0276 7.0276 7.0276 7.0276 7.0411 7.0411 7.1864 7.1864 7.6344 7.6344 7.6345 7.6345 7.6589 7.6589 8.3962 8.3962 8.8796 8.8796 8.9195 8.9195 8.9196 8.9196 9.0442 9.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996 0.9996 0.9994 0.9994 0.7854 0.7854 0.1531 0.1531 0.1530 0.1530 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 27309 PWs) bands (ev): -71.1888 -71.1888 -71.1879 -71.1879 -71.1874 -71.1874 -71.1851 -71.1851 -40.9595 -40.9595 -40.9595 -40.9595 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -5.2619 -5.2619 -4.4190 -4.4190 -4.1252 -4.1252 -4.1223 -4.1223 -3.2577 -3.2577 -3.2197 -3.2197 -3.2151 -3.2151 -2.7360 -2.7360 2.5586 2.5586 2.6603 2.6603 2.7719 2.7719 2.9043 2.9043 3.1318 3.1318 3.2133 3.2133 3.5092 3.5092 3.9631 3.9631 4.1074 4.1074 4.1635 4.1635 4.2604 4.2604 4.5910 4.5910 4.7171 4.7171 4.8630 4.8630 5.0189 5.0189 5.2127 5.2127 5.3143 5.3143 5.4230 5.4230 5.6044 5.6044 5.9039 5.9039 6.5907 6.5907 6.7373 6.7373 6.7437 6.7437 6.8315 6.8315 6.8365 6.8365 6.8589 6.8589 6.8821 6.8821 6.8970 6.8970 6.9495 6.9495 7.0112 7.0112 7.0351 7.0351 7.0782 7.0782 7.5097 7.5097 7.6197 7.6197 7.6919 7.6919 7.7991 7.7991 8.2222 8.2222 8.4725 8.4725 8.7234 8.7234 8.8396 8.8396 8.8883 8.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9825 0.9825 0.3774 0.3774 0.0948 0.0948 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 27278 PWs) bands (ev): -71.1890 -71.1890 -71.1881 -71.1881 -71.1861 -71.1861 -71.1842 -71.1842 -40.9595 -40.9595 -40.9594 -40.9594 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7712 -39.7712 -39.7712 -39.7712 -39.7709 -39.7709 -39.7395 -39.7395 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -4.8979 -4.8979 -4.8979 -4.8979 -4.1081 -4.1081 -4.1081 -4.1081 -3.1955 -3.1955 -3.1955 -3.1955 -3.0048 -3.0048 -3.0048 -3.0048 2.3796 2.3796 2.3797 2.3797 2.8772 2.8772 2.8772 2.8772 3.0627 3.0627 3.0628 3.0628 4.0529 4.0529 4.0529 4.0529 4.2582 4.2582 4.2582 4.2582 4.6195 4.6195 4.6195 4.6195 4.8838 4.8838 4.8839 4.8839 5.1538 5.1538 5.1538 5.1538 5.3544 5.3544 5.3544 5.3544 5.5594 5.5594 5.5594 5.5594 6.5688 6.5688 6.5689 6.5689 6.8330 6.8330 6.8330 6.8330 6.8587 6.8587 6.8587 6.8587 6.8927 6.8927 6.8928 6.8928 7.0172 7.0172 7.0172 7.0172 7.0989 7.0989 7.0989 7.0989 7.7901 7.7901 7.7902 7.7902 7.8331 7.8331 7.8333 7.8333 8.3968 8.3968 8.3969 8.3969 8.4178 8.4178 8.4180 8.4180 8.6749 8.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.2800 0.2800 0.2795 0.2795 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 27266 PWs) bands (ev): -71.1879 -71.1879 -71.1876 -71.1876 -71.1866 -71.1866 -71.1841 -71.1841 -40.9595 -40.9595 -40.9595 -40.9595 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7712 -39.7712 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -5.1357 -5.1357 -4.3586 -4.3586 -4.3551 -4.3551 -4.1401 -4.1401 -3.2553 -3.2553 -3.1901 -3.1901 -3.1543 -3.1543 -2.8442 -2.8442 2.4561 2.4561 2.5388 2.5388 2.7918 2.7918 2.9638 2.9638 3.1764 3.1764 3.2550 3.2550 3.4623 3.4623 3.7054 3.7054 4.2356 4.2356 4.4385 4.4385 4.6412 4.6412 4.7043 4.7043 4.7924 4.7924 4.9720 4.9720 5.0630 5.0630 5.2328 5.2328 5.2798 5.2798 5.4388 5.4388 5.5580 5.5580 6.0185 6.0185 6.6227 6.6227 6.6469 6.6469 6.7335 6.7335 6.7717 6.7717 6.8026 6.8026 6.8233 6.8233 6.8480 6.8480 6.9028 6.9028 6.9885 6.9885 7.0041 7.0041 7.0298 7.0298 7.0638 7.0638 7.5587 7.5587 7.6629 7.6629 7.7986 7.7986 7.9677 7.9677 8.0045 8.0045 8.2799 8.2799 8.4964 8.4964 8.7240 8.7240 8.8281 8.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.7623 0.7623 0.5038 0.5038 0.1334 0.1334 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 27294 PWs) bands (ev): -71.1878 -71.1878 -71.1877 -71.1877 -71.1876 -71.1876 -71.1850 -71.1850 -40.9595 -40.9595 -40.9595 -40.9595 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -4.7911 -4.7911 -4.7911 -4.7911 -4.2276 -4.2276 -4.2276 -4.2276 -3.1784 -3.1784 -3.1784 -3.1784 -3.0577 -3.0577 -3.0577 -3.0577 2.5872 2.5872 2.5872 2.5872 2.7207 2.7207 2.7207 2.7207 2.9260 2.9260 2.9261 2.9261 4.0925 4.0925 4.0925 4.0925 4.4774 4.4774 4.4774 4.4774 4.6593 4.6593 4.6593 4.6593 4.9774 4.9774 4.9775 4.9775 5.1047 5.1047 5.1047 5.1047 5.4710 5.4710 5.4710 5.4710 5.7500 5.7500 5.7500 5.7500 6.5105 6.5105 6.5106 6.5106 6.6335 6.6335 6.6336 6.6336 6.8531 6.8531 6.8532 6.8532 6.8867 6.8867 6.8868 6.8868 7.0041 7.0041 7.0041 7.0041 7.0472 7.0472 7.0472 7.0472 7.7192 7.7192 7.7193 7.7193 7.8238 7.8238 7.8239 7.8239 8.2325 8.2325 8.2326 8.2326 8.3565 8.3565 8.3567 8.3567 8.7256 8.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.5042 0.5042 0.5038 0.5038 0.0411 0.0411 0.0411 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 27364 PWs) bands (ev): -71.1889 -71.1889 -71.1889 -71.1889 -71.1889 -71.1889 -71.1862 -71.1862 -40.9595 -40.9595 -40.9595 -40.9595 -40.9595 -40.9595 -40.9593 -40.9593 -39.7713 -39.7713 -39.7713 -39.7713 -39.7713 -39.7713 -39.7710 -39.7710 -39.7396 -39.7396 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -4.5183 -4.5183 -4.5183 -4.5183 -4.5172 -4.5172 -4.5172 -4.5172 -3.1333 -3.1333 -3.1333 -3.1333 -3.1311 -3.1311 -3.1311 -3.1311 2.4901 2.4901 2.4901 2.4901 2.5468 2.5468 2.5468 2.5468 3.6358 3.6358 3.6358 3.6358 3.6878 3.6878 3.6878 3.6878 4.5718 4.5718 4.5718 4.5718 4.6336 4.6336 4.6337 4.6337 5.1252 5.1252 5.1253 5.1253 5.1953 5.1953 5.1954 5.1954 5.5641 5.5641 5.5641 5.5641 5.6196 5.6196 5.6197 5.6197 6.5486 6.5486 6.5486 6.5486 6.5600 6.5600 6.5600 6.5600 6.8880 6.8880 6.8881 6.8881 6.9006 6.9006 6.9007 6.9007 6.9755 6.9755 6.9755 6.9755 6.9929 6.9929 6.9929 6.9929 7.8749 7.8749 7.8749 7.8749 7.9080 7.9080 7.9081 7.9081 8.1093 8.1093 8.1094 8.1094 8.1121 8.1121 8.1123 8.1123 8.8429 8.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9995 0.9995 0.9995 0.9995 0.8931 0.8931 0.8928 0.8928 0.6990 0.6990 0.6985 0.6985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2500 ( 27334 PWs) bands (ev): -71.1886 -71.1886 -71.1886 -71.1886 -71.1882 -71.1882 -71.1857 -71.1857 -40.9595 -40.9595 -40.9595 -40.9595 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7396 -39.7396 -39.7395 -39.7395 -39.7394 -39.7394 -5.0161 -5.0161 -4.3355 -4.3355 -4.3105 -4.3105 -4.3088 -4.3088 -3.2535 -3.2535 -3.2523 -3.2523 -3.1097 -3.1097 -2.9506 -2.9506 2.4808 2.4808 2.5898 2.5898 2.6047 2.6047 3.0426 3.0426 3.2424 3.2424 3.3593 3.3593 3.4315 3.4315 3.9560 3.9560 4.1594 4.1594 4.4818 4.4818 4.6011 4.6011 4.8107 4.8107 4.9518 4.9518 5.0153 5.0153 5.0570 5.0570 5.3007 5.3007 5.3144 5.3144 5.3821 5.3821 5.7119 5.7119 5.8660 5.8660 6.6267 6.6267 6.6494 6.6494 6.6641 6.6641 6.6735 6.6735 6.7702 6.7702 6.7782 6.7782 6.9006 6.9006 6.9411 6.9411 6.9429 6.9429 6.9905 6.9905 7.0019 7.0019 7.0285 7.0285 7.5331 7.5331 7.8650 7.8650 7.9174 7.9174 7.9537 7.9537 8.1049 8.1049 8.1818 8.1818 8.2146 8.2146 8.6459 8.6459 8.7749 8.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9905 0.9905 0.9892 0.9892 0.7341 0.7341 0.5452 0.5452 0.1451 0.1451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5000 ( 27278 PWs) bands (ev): -71.1877 -71.1877 -71.1874 -71.1874 -71.1871 -71.1871 -71.1847 -71.1847 -40.9595 -40.9595 -40.9594 -40.9594 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -4.6967 -4.6967 -4.6962 -4.6962 -4.2771 -4.2771 -4.2762 -4.2762 -3.2475 -3.2475 -3.2463 -3.2463 -3.0998 -3.0998 -3.0981 -3.0981 2.4789 2.4789 2.4982 2.4982 2.7836 2.7836 2.8631 2.8631 3.1844 3.1844 3.2180 3.2180 4.0712 4.0712 4.1754 4.1754 4.3052 4.3052 4.3109 4.3109 4.6695 4.6695 4.7127 4.7127 4.9862 4.9862 5.0118 5.0118 5.2319 5.2319 5.2631 5.2631 5.4149 5.4149 5.4367 5.4367 5.6874 5.6874 5.7740 5.7740 6.5457 6.5457 6.5605 6.5605 6.6105 6.6105 6.6357 6.6357 6.7747 6.7747 6.7822 6.7822 6.8456 6.8456 6.8863 6.8863 6.9388 6.9388 6.9531 6.9531 7.0230 7.0230 7.0262 7.0262 7.6730 7.6730 7.6806 7.6806 7.9855 7.9855 7.9894 7.9894 8.1128 8.1128 8.1477 8.1477 8.5296 8.5296 8.5413 8.5413 8.6682 8.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9920 0.9920 0.9774 0.9774 0.2027 0.2027 0.1672 0.1672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 27272 PWs) bands (ev): -71.1872 -71.1872 -71.1872 -71.1872 -71.1872 -71.1872 -71.1845 -71.1845 -40.9595 -40.9595 -40.9594 -40.9594 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -4.4689 -4.4689 -4.4688 -4.4688 -4.4685 -4.4685 -4.4671 -4.4671 -3.2238 -3.2238 -3.2235 -3.2235 -3.2230 -3.2230 -3.2203 -3.2203 2.5854 2.5854 2.6499 2.6499 2.6705 2.6705 2.6810 2.6810 3.6134 3.6134 3.6737 3.6737 3.6787 3.6787 3.7264 3.7264 4.5661 4.5661 4.5928 4.5928 4.6426 4.6426 4.7840 4.7840 5.0970 5.0970 5.1117 5.1117 5.1673 5.1673 5.2355 5.2355 5.5470 5.5470 5.6234 5.6234 5.6260 5.6260 5.6405 5.6405 6.4991 6.4991 6.5093 6.5093 6.5144 6.5144 6.5369 6.5369 6.7850 6.7850 6.7889 6.7889 6.7931 6.7931 6.8122 6.8122 6.9059 6.9059 6.9327 6.9327 6.9342 6.9342 6.9517 6.9517 7.6826 7.6826 7.6973 7.6973 7.7021 7.7021 7.7074 7.7074 8.3428 8.3428 8.4024 8.4024 8.4478 8.4478 8.4975 8.4975 8.8041 8.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9949 0.9949 0.9943 0.9943 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 27400 PWs) bands (ev): -71.1894 -71.1894 -71.1894 -71.1894 -71.1894 -71.1894 -71.1867 -71.1867 -40.9595 -40.9595 -40.9595 -40.9595 -40.9595 -40.9595 -40.9593 -40.9593 -39.7713 -39.7713 -39.7713 -39.7713 -39.7713 -39.7713 -39.7710 -39.7710 -39.7396 -39.7396 -39.7396 -39.7396 -39.7396 -39.7396 -39.7395 -39.7395 -4.4126 -4.4126 -4.4126 -4.4126 -4.4126 -4.4126 -4.4102 -4.4102 -3.3198 -3.3198 -3.3198 -3.3198 -3.3198 -3.3198 -3.3160 -3.3160 2.7114 2.7114 2.8366 2.8366 2.8366 2.8366 2.8367 2.8367 3.5358 3.5358 3.6387 3.6387 3.6388 3.6388 3.6388 3.6388 4.5840 4.5840 4.5841 4.5841 4.5841 4.5841 4.7931 4.7931 5.1850 5.1850 5.1850 5.1850 5.1850 5.1850 5.5562 5.5562 5.5993 5.5993 5.8453 5.8453 5.8453 5.8453 5.8453 5.8453 6.3010 6.3010 6.3294 6.3294 6.3295 6.3295 6.3295 6.3295 6.6546 6.6546 6.6547 6.6547 6.6548 6.6548 6.6656 6.6656 6.8400 6.8400 6.8750 6.8750 6.8750 6.8750 6.8751 6.8751 7.4984 7.4984 7.4985 7.4985 7.4985 7.4985 7.5190 7.5190 8.5196 8.5196 8.5196 8.5196 8.5197 8.5197 8.6558 8.6558 8.7425 8.7425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500 0.0000 0.2500 ( 27266 PWs) bands (ev): -71.1879 -71.1879 -71.1876 -71.1876 -71.1866 -71.1866 -71.1841 -71.1841 -40.9595 -40.9595 -40.9595 -40.9595 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -5.1357 -5.1357 -4.3586 -4.3586 -4.3551 -4.3551 -4.1401 -4.1401 -3.2553 -3.2553 -3.1901 -3.1901 -3.1543 -3.1543 -2.8442 -2.8442 2.4561 2.4561 2.5388 2.5388 2.7918 2.7918 2.9638 2.9638 3.1764 3.1764 3.2550 3.2550 3.4623 3.4623 3.7054 3.7054 4.2356 4.2356 4.4386 4.4386 4.6413 4.6413 4.7043 4.7043 4.7924 4.7924 4.9720 4.9720 5.0630 5.0630 5.2328 5.2328 5.2797 5.2797 5.4388 5.4388 5.5581 5.5581 6.0184 6.0184 6.6226 6.6226 6.6468 6.6468 6.7336 6.7336 6.7719 6.7719 6.8027 6.8027 6.8232 6.8232 6.8480 6.8480 6.9027 6.9027 6.9885 6.9885 7.0041 7.0041 7.0298 7.0298 7.0638 7.0638 7.5587 7.5587 7.6628 7.6628 7.7985 7.7985 7.9677 7.9677 8.0045 8.0045 8.2800 8.2800 8.4963 8.4963 8.7240 8.7240 8.8281 8.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.7622 0.7622 0.5037 0.5037 0.1333 0.1333 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.5000 ( 27294 PWs) bands (ev): -71.1878 -71.1878 -71.1877 -71.1877 -71.1876 -71.1876 -71.1850 -71.1850 -40.9595 -40.9595 -40.9595 -40.9595 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -4.7921 -4.7921 -4.7916 -4.7916 -4.2250 -4.2250 -4.2239 -4.2239 -3.2101 -3.2101 -3.2088 -3.2088 -3.0286 -3.0286 -3.0266 -3.0266 2.3069 2.3069 2.3157 2.3157 2.8706 2.8706 3.0253 3.0253 3.2448 3.2448 3.2478 3.2478 3.6602 3.6602 3.9451 3.9451 4.3478 4.3478 4.3789 4.3789 4.5995 4.5995 4.8016 4.8016 4.9055 4.9055 5.0575 5.0575 5.2070 5.2070 5.2894 5.2894 5.3200 5.3200 5.3832 5.3832 5.6268 5.6268 5.7067 5.7067 6.6322 6.6322 6.6427 6.6427 6.7009 6.7009 6.7096 6.7096 6.8202 6.8202 6.8256 6.8256 6.8670 6.8670 6.8931 6.8931 6.9893 6.9893 7.0009 7.0009 7.0435 7.0435 7.0613 7.0613 7.7145 7.7145 7.7419 7.7419 8.0209 8.0209 8.0235 8.0235 8.2128 8.2128 8.2648 8.2648 8.4208 8.4208 8.4610 8.4610 8.6159 8.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7516 0.7516 0.5622 0.5622 0.0533 0.0533 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.2500 ( 27334 PWs) bands (ev): -71.1886 -71.1886 -71.1886 -71.1886 -71.1882 -71.1882 -71.1857 -71.1857 -40.9595 -40.9595 -40.9595 -40.9595 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -5.0161 -5.0161 -4.3355 -4.3355 -4.3105 -4.3105 -4.3088 -4.3088 -3.2535 -3.2535 -3.2523 -3.2523 -3.1097 -3.1097 -2.9506 -2.9506 2.4808 2.4808 2.5898 2.5898 2.6047 2.6047 3.0425 3.0425 3.2423 3.2423 3.3593 3.3593 3.4315 3.4315 3.9560 3.9560 4.1594 4.1594 4.4818 4.4818 4.6011 4.6011 4.8107 4.8107 4.9518 4.9518 5.0154 5.0154 5.0570 5.0570 5.3007 5.3007 5.3144 5.3144 5.3821 5.3821 5.7119 5.7119 5.8659 5.8659 6.6267 6.6267 6.6493 6.6493 6.6641 6.6641 6.6736 6.6736 6.7703 6.7703 6.7783 6.7783 6.9006 6.9006 6.9411 6.9411 6.9429 6.9429 6.9905 6.9905 7.0019 7.0019 7.0285 7.0285 7.5331 7.5331 7.8650 7.8650 7.9173 7.9173 7.9538 7.9538 8.1049 8.1049 8.1818 8.1818 8.2146 8.2146 8.6460 8.6460 8.7749 8.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9905 0.9905 0.9892 0.9892 0.7342 0.7342 0.5444 0.5444 0.1452 0.1452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500-0.5000 ( 27278 PWs) bands (ev): -71.1877 -71.1877 -71.1874 -71.1874 -71.1871 -71.1871 -71.1847 -71.1847 -40.9595 -40.9595 -40.9594 -40.9594 -40.9594 -40.9594 -40.9592 -40.9592 -39.7713 -39.7713 -39.7713 -39.7713 -39.7712 -39.7712 -39.7709 -39.7709 -39.7396 -39.7396 -39.7395 -39.7395 -39.7395 -39.7395 -39.7394 -39.7394 -4.6967 -4.6967 -4.6962 -4.6962 -4.2771 -4.2771 -4.2762 -4.2762 -3.2475 -3.2475 -3.2463 -3.2463 -3.0998 -3.0998 -3.0981 -3.0981 2.4789 2.4789 2.4983 2.4983 2.7836 2.7836 2.8630 2.8630 3.1843 3.1843 3.2180 3.2180 4.0712 4.0712 4.1754 4.1754 4.3052 4.3052 4.3109 4.3109 4.6695 4.6695 4.7127 4.7127 4.9862 4.9862 5.0118 5.0118 5.2319 5.2319 5.2631 5.2631 5.4149 5.4149 5.4367 5.4367 5.6873 5.6873 5.7740 5.7740 6.5457 6.5457 6.5605 6.5605 6.6105 6.6105 6.6357 6.6357 6.7747 6.7747 6.7822 6.7822 6.8457 6.8457 6.8863 6.8863 6.9388 6.9388 6.9531 6.9531 7.0230 7.0230 7.0262 7.0262 7.6730 7.6730 7.6806 7.6806 7.9856 7.9856 7.9894 7.9894 8.1127 8.1127 8.1476 8.1476 8.5297 8.5297 8.5413 8.5413 8.6682 8.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9920 0.9920 0.9774 0.9774 0.2028 0.2028 0.1672 0.1672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0044 ev ! total energy = -1047.46733714 Ry Harris-Foulkes estimate = -1047.46733714 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -654.54333599 Ry hartree contribution = 360.53474116 Ry xc contribution = -222.50244423 Ry ewald contribution = -530.95359666 Ry smearing contrib. (-TS) = -0.00270142 Ry convergence has been achieved in 17 iterations Writing output data file MnTe2.save init_run : 6.14s CPU 6.28s WALL ( 1 calls) electrons : 324.88s CPU 327.00s WALL ( 1 calls) Called by init_run: wfcinit : 5.79s CPU 5.86s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 278.16s CPU 279.84s WALL ( 18 calls) sum_band : 43.96s CPU 44.30s WALL ( 18 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.22s CPU 0.22s WALL ( 18 calls) newd : 2.47s CPU 2.51s WALL ( 18 calls) mix_rho : 0.16s CPU 0.16s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.82s WALL ( 518 calls) cegterg : 266.27s CPU 267.81s WALL ( 252 calls) Called by sum_band: sum_band:bec : 2.49s CPU 2.46s WALL ( 252 calls) addusdens : 0.75s CPU 0.76s WALL ( 18 calls) Called by *egterg: h_psi : 195.95s CPU 197.48s WALL ( 946 calls) s_psi : 11.22s CPU 11.18s WALL ( 946 calls) g_psi : 0.18s CPU 0.23s WALL ( 680 calls) cdiaghg : 36.15s CPU 36.26s WALL ( 918 calls) cegterg:over : 10.31s CPU 10.29s WALL ( 680 calls) cegterg:upda : 7.21s CPU 7.17s WALL ( 680 calls) cegterg:last : 3.14s CPU 3.13s WALL ( 252 calls) cdiaghg:chol : 1.34s CPU 1.41s WALL ( 918 calls) cdiaghg:inve : 1.11s CPU 1.04s WALL ( 918 calls) cdiaghg:para : 2.60s CPU 2.52s WALL ( 1836 calls) Called by h_psi: h_psi:vloc : 171.35s CPU 172.76s WALL ( 946 calls) h_psi:vnl : 24.14s CPU 24.22s WALL ( 946 calls) add_vuspsi : 12.29s CPU 12.30s WALL ( 946 calls) General routines calbec : 16.52s CPU 16.62s WALL ( 1198 calls) fft : 0.40s CPU 0.39s WALL ( 344 calls) fftw : 199.58s CPU 201.19s WALL ( 389128 calls) Parallel routines fft_scatter : 118.71s CPU 119.20s WALL ( 389472 calls) PWSCF : 5m42.31s CPU 5m47.75s WALL This run was terminated on: 7:51:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=